------- NpO2.scf0 -------- --------- :ITE026: 26. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.21151E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.78116E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4523549E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4523549E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5855395E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5855395E-02 :DEN : DENSITY INTEGRALS = -21451.447811 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89645 -2.89645 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.61755 -2.89645 -0.72110 v5,v5c,v5x -3.61755 -2.89645 -0.72110 :VZERY:v0,v0c,v0x -0.82737 0.00000 -0.82737 v5,v5c,v5x -0.82737 0.00000 -0.82737 :VZERX:v0,v0c,v0x -0.82737 0.00000 -0.82737 v5,v5c,v5x -0.82737 0.00000 -0.82737 ------- NpO2.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)= -2.5465 E(BOTTOM)= -3.036 E(TOP)= -2.057 LOCAL ORBITAL :E1_0001: E( 1)= -0.4610 E(BOTTOM)= -1.452 E(TOP)= 0.530 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.470 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6170 E(BOTTOM)= -1.124 E(TOP)= -0.110 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4963586 -0.6251927 -0.5629896 -0.5629896 -0.5629896 :EIG00006: -0.5225849 0.3292945 0.3292945 0.3292945 0.5543823 :EIG00011: 0.5543823 0.5543823 0.8622352 0.8622352 0.8622352 :EIG00016: 0.8965765 0.9306011 0.9306011 0.9306011 1.0612335 :EIG00021: 1.0991535 1.0991535 1.6104095 1.6104095 1.6104095 :EIG00026: 1.8234854 1.8234854 1.8234854 2.2160134 2.5655522 :EIG00031: 2.5655522 2.6215584 2.6215584 2.6215584 3.0784407 :EIG00036: 3.0784407 3.0784407 3.2167189 3.2167189 3.2167189 :EIG00041: 3.3183298 3.6354966 3.6354966 3.7587383 3.7587383 :EIG00046: 3.7587383 3.7730387 3.7730387 3.7925383 3.7925383 :EIG00051: 3.7925383 3.8949561 4.1062644 4.1062644 4.1062644 :EIG00056: 4.1140352 4.1868950 4.1868950 4.1868950 4.3644086 :EIG00061: 4.3644086 4.3644086 4.4994048 4.4994048 4.4994048 :EIG00066: 4.7984095 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.4963586 -2.4963586 -0.9699218 -0.9699218 -0.6251927 -0.6251927 -0.5225890 -0.5225890 -0.3853287 -0.3853287 -0.3853287 -0.3853287 0.3275214 0.3275214 0.3275214 0.3275214 0.3321458 0.3321458 0.5494537 0.5494537 0.5568184 0.5568184 0.5568184 0.5568184 0.8298599 0.8298599 0.8520903 0.8520903 0.8520903 0.8520903 0.9179335 0.9179335 0.9360154 0.9360154 0.9360154 0.9360154 0.9529266 0.9529266 1.0612335 1.0612335 1.0972515 1.0972515 1.0972515 1.0972515 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.332146 0.546146 1.00000000 :BAN00019: 19 0.442623 0.551850 1.00000000 :BAN00020: 20 0.442623 0.551850 1.00000000 :BAN00021: 21 0.519558 0.578470 1.00000000 :BAN00022: 22 0.519558 0.578470 1.00000000 :BAN00023: 23 0.552017 0.611039 1.00000000 :BAN00024: 24 0.552017 0.611039 1.00000000 :BAN00025: 25 0.790749 0.829860 1.00000000 :BAN00026: 26 0.790749 0.829860 1.00000000 :BAN00027: 27 0.825553 0.852090 0.50000000 :BAN00028: 28 0.825553 0.852090 0.50000000 :BAN00029: 29 0.834274 0.852090 0.00000000 :BAN00030: 30 0.834274 0.852090 0.00000000 :BAN00031: 31 0.861982 0.918325 0.00000000 :BAN00032: 32 0.861982 0.918325 0.00000000 :BAN00033: 33 0.890632 0.936015 0.00000000 Energy to separate low and high energystates: 0.74075 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.33141 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.559239 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9938 5.2004 0.4468 2.9036 0.0000 0.0000 0.0000 0.0935 0.3702 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: 1.9931 -2.3866 5.1917 -0.5398 0.4415 0.3899 0.4370 0.4921 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: 0.0007 0.8362 0.0087 0.8377 0.0053 0.8537 2.4666 0.8335 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.443071 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8654 4.4956 0.0578 0.0172 0.0000 0.0000 0.0000 0.0188 0.0599 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: 1.8621 -0.5586 4.4208 0.4421 0.0491 -0.1303 0.0139 -0.2530 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: 0.0033 0.8429 0.0748 0.8402 0.0087 0.8294 0.0033 0.8376 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.456653 :SUM : SUM OF EIGENVALUES = -5.671247874 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.802728010 Ry :2S 001: 2S -1638.241218289 Ry :2PP001: 2P* -1579.698351531 Ry :2P 001: 2P -1282.605710568 Ry :3S 001: 3S -414.255983833 Ry :3PP001: 3P* -387.753048587 Ry :3P 001: 3P -319.097452898 Ry :3DD001: 3D* -277.518526918 Ry :3D 001: 3D -263.683609622 Ry :4S 001: 4S -105.507302511 Ry :4PP001: 4P* -93.547644879 Ry :4P 001: 4P -75.549038973 Ry :4DD001: 4D* -56.620879825 Ry :4D 001: 4D -53.324145410 Ry :5S 001: 5S -22.767811258 Ry :5PP001: 5P* -18.092483785 Ry :5P 001: 5P -13.770866549 Ry :4FF001: 4F* -28.440698514 Ry :4F 001: 4F -27.573393671 Ry :5DD001: 5D* -6.941052586 Ry :5D 001: 5D -6.296081070 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.420715863 Ry :WARNING: K-list has changed ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3944.299896 0.000000 7933767.875259 7937712.175155 :RTO002: 2 15.306361 0.000000 304.056375 319.362736 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0112389 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5550316 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4430711 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 108.45241 1.00505 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1394011 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.0315483 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4145253 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.3575710 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0505230 :DIS : CHARGE DISTANCE ( 0.3575710 for atom 1 spin 1) 0.1528724 :BIG check (qbig,qrms,qtot) 0.119D+00 0.149D+00 0.153D+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 15.12248 DISTAN 0.2025874 :CHARG: CLM CHARGE TOTAL 14.90247 DISTAN 0.0647980 :REDuction and DMIX in Broyd: 0.8366 0.1673 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1498868 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.0196354 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4152389 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58063.603538 ------- NpO2.scf0 -------- --------- :ITE027: 27. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.21254E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.78400E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4539281E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4539281E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5882274E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5882274E-02 :DEN : DENSITY INTEGRALS = -21450.734624 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.90599 -2.90599 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.62752 -2.90599 -0.72152 v5,v5c,v5x -3.62752 -2.90599 -0.72152 :VZERY:v0,v0c,v0x -0.82835 0.00000 -0.82835 v5,v5c,v5x -0.82835 0.00000 -0.82835 :VZERX:v0,v0c,v0x -0.82835 0.00000 -0.82835 v5,v5c,v5x -0.82835 0.00000 -0.82835 ------- NpO2.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)= -2.5500 E(BOTTOM)= -3.039 E(TOP)= -2.061 LOCAL ORBITAL :E1_0001: E( 1)= -0.4640 E(BOTTOM)= -1.454 E(TOP)= 0.526 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4650 E(BOTTOM)= 0.465 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6130 E(BOTTOM)= -1.120 E(TOP)= -0.106 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.5000213 -0.6218782 -0.5650495 -0.5650495 -0.5650495 :EIG00006: -0.5189998 0.3321247 0.3321247 0.3321247 0.5565021 :EIG00011: 0.5565021 0.5565021 0.8576803 0.8576803 0.8576803 :EIG00016: 0.8920765 0.9274894 0.9274894 0.9274894 1.0637300 :EIG00021: 1.0996362 1.0996362 1.6114519 1.6114519 1.6114519 :EIG00026: 1.8252198 1.8252198 1.8252198 2.2179663 2.5667666 :EIG00031: 2.5667666 2.6237944 2.6237944 2.6237944 3.0795937 :EIG00036: 3.0795937 3.0795937 3.2180426 3.2180426 3.2180426 :EIG00041: 3.3205475 3.6365872 3.6365872 3.7605432 3.7605432 :EIG00046: 3.7605432 3.7760050 3.7760050 3.7937931 3.7937931 :EIG00051: 3.7937931 3.8960624 4.1089969 4.1089969 4.1089969 :EIG00056: 4.1157059 4.1889946 4.1889946 4.1889946 4.3661299 :EIG00061: 4.3661299 4.3661299 4.5011567 4.5011567 4.5011567 :EIG00066: 4.8004487 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.5000213 -2.5000213 -0.9725907 -0.9725907 -0.6218782 -0.6218782 -0.5190040 -0.5190040 -0.3870716 -0.3870716 -0.3870716 -0.3870716 0.3303332 0.3303332 0.3303332 0.3303332 0.3350055 0.3350055 0.5518559 0.5518559 0.5587054 0.5587054 0.5587054 0.5587054 0.8252453 0.8252453 0.8479127 0.8479127 0.8479127 0.8479127 0.9134737 0.9134737 0.9326818 0.9326818 0.9326818 0.9326818 0.9496873 0.9496873 1.0637300 1.0637300 1.0977301 1.0977301 1.0977301 1.0977301 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.335006 0.547982 1.00000000 :BAN00019: 19 0.445251 0.553981 1.00000000 :BAN00020: 20 0.445251 0.553981 1.00000000 :BAN00021: 21 0.521916 0.581038 1.00000000 :BAN00022: 22 0.521916 0.581038 1.00000000 :BAN00023: 23 0.554000 0.613775 1.00000000 :BAN00024: 24 0.554000 0.613775 1.00000000 :BAN00025: 25 0.786703 0.825245 1.00000000 :BAN00026: 26 0.786703 0.825245 1.00000000 :BAN00027: 27 0.821478 0.847913 0.50000000 :BAN00028: 28 0.821478 0.847913 0.50000000 :BAN00029: 29 0.830403 0.847913 0.00000000 :BAN00030: 30 0.830403 0.847913 0.00000000 :BAN00031: 31 0.857960 0.913949 0.00000000 :BAN00032: 32 0.857960 0.913949 0.00000000 :BAN00033: 33 0.886615 0.932682 0.00000000 Energy to separate low and high energystates: 0.73670 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.32732 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.837289 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9944 5.2185 0.4541 3.1551 0.0000 0.0000 0.0000 0.0956 0.3753 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: 1.9938 -2.3889 5.2153 -0.5372 0.4498 0.4007 0.2657 0.4361 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: 0.0006 0.8345 0.0032 0.8340 0.0042 0.8611 2.8895 0.8288 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.601572 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8654 4.6521 0.0591 0.0177 0.0000 0.0000 0.0000 0.0193 0.0609 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: 1.8619 -0.5550 4.6225 0.4525 0.0486 -0.1352 0.0140 -0.2470 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: 0.0036 0.8392 0.0296 0.8378 0.0106 0.8238 0.0037 0.8326 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.100979 :SUM : SUM OF EIGENVALUES = -4.763160684 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.813651600 Ry :2S 001: 2S -1638.252144988 Ry :2PP001: 2P* -1579.709279001 Ry :2P 001: 2P -1282.616636662 Ry :3S 001: 3S -414.266715420 Ry :3PP001: 3P* -387.763810022 Ry :3P 001: 3P -319.108135675 Ry :3DD001: 3D* -277.529298524 Ry :3D 001: 3D -263.694362290 Ry :4S 001: 4S -105.517128506 Ry :4PP001: 4P* -93.557480044 Ry :4P 001: 4P -75.558695617 Ry :4DD001: 4D* -56.630559464 Ry :4D 001: 4D -53.333773865 Ry :5S 001: 5S -22.776126709 Ry :5PP001: 5P* -18.100665518 Ry :5P 001: 5P -13.778630267 Ry :4FF001: 4F* -28.450415547 Ry :4F 001: 4F -27.583084179 Ry :5DD001: 5D* -6.948308917 Ry :5D 001: 5D -6.303175513 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.415688417 Ry ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3948.394870 0.000000 7933770.084863 7937718.479733 :RTO002: 2 15.303171 0.000000 304.055032 319.358203 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0605114 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.8330981 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6015717 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.09675 0.99911 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1498868 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.0196354 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4152389 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1422822 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1565782 :DIS : CHARGE DISTANCE ( 0.1565782 for atom 2 spin 1) 0.1518129 :BIG check (qbig,qrms,qtot) 0.522D-01 0.107D+00 0.152D+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 15.18911 DISTAN 0.0387833 :CHARG: CLM CHARGE TOTAL 14.90225 DISTAN 0.0425707 :REDuction and DMIX in Broyd: 0.8381 0.1676 :INFO : Dynamic rescale 0.206D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.4839 Expected 1.0000 Next 0.9912 All 0.5351 :INFO : Bounds 0.467D-01 0.200D+00 0.101D+00 0.467D-01 :DIRM : MEMORY 1/8 RESCALE 2.063 RED 0.484 PRED 1.000 NEXT 0.991 :INFO : DMIXM and Projections 0.467D-01 0.991D+00 :DIRP : |BROYD|= 0.158D-01 |PRATT|= 0.205D-01 ANGLE= 7.7 DEGREES :DIRB : |BROYD|= 0.899D-01 |PRATT|= 0.944D-01 ANGLE= 3.7 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1425654 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.0107939 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4233203 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58062.710639 ------- NpO2.scf0 -------- --------- :ITE028: 28. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.21017E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.78414E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4572696E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4572696E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5931949E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5931949E-02 :DEN : DENSITY INTEGRALS = -21450.146092 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.91163 -2.91163 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.63180 -2.91163 -0.72017 v5,v5c,v5x -3.63180 -2.91163 -0.72017 :VZERY:v0,v0c,v0x -0.82784 0.00000 -0.82784 v5,v5c,v5x -0.82784 0.00000 -0.82784 :VZERX:v0,v0c,v0x -0.82784 0.00000 -0.82784 v5,v5c,v5x -0.82784 0.00000 -0.82784 ------- NpO2.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)= -2.5555 E(BOTTOM)= -3.044 E(TOP)= -2.067 LOCAL ORBITAL :E1_0001: E( 1)= -0.4680 E(BOTTOM)= -1.458 E(TOP)= 0.522 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4450 E(BOTTOM)= 0.445 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4650 E(BOTTOM)= 0.465 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6080 E(BOTTOM)= -1.116 E(TOP)= -0.100 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.5052495 -0.6171286 -0.5690719 -0.5690719 -0.5690719 :EIG00006: -0.5134465 0.3353980 0.3353980 0.3353980 0.5594560 :EIG00011: 0.5594560 0.5594560 0.8519772 0.8519772 0.8519772 :EIG00016: 0.8867610 0.9241605 0.9241605 0.9241605 1.0644324 :EIG00021: 1.0976885 1.0976885 1.6124748 1.6124748 1.6124748 :EIG00026: 1.8246959 1.8246959 1.8246959 2.2176910 2.5659291 :EIG00031: 2.5659291 2.6244560 2.6244560 2.6244560 3.0795343 :EIG00036: 3.0795343 3.0795343 3.2170672 3.2170672 3.2170672 :EIG00041: 3.3222308 3.6347849 3.6347849 3.7607346 3.7607346 :EIG00046: 3.7607346 3.7778135 3.7778135 3.7925936 3.7925936 :EIG00051: 3.7925936 3.8952244 4.1096678 4.1096678 4.1096678 :EIG00056: 4.1146910 4.1887570 4.1887570 4.1887570 4.3654187 :EIG00061: 4.3654187 4.3654187 4.5002624 4.5002624 4.5002624 :EIG00066: 4.8003179 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.5052495 -2.5052495 -0.9771175 -0.9771175 -0.6171286 -0.6171286 -0.5134509 -0.5134509 -0.3908104 -0.3908104 -0.3908104 -0.3908104 0.3335685 0.3335685 0.3335685 0.3335685 0.3383412 0.3383412 0.5552606 0.5552606 0.5612921 0.5612921 0.5612921 0.5612921 0.8195847 0.8195847 0.8428374 0.8428374 0.8428374 0.8428374 0.9081022 0.9081022 0.9289898 0.9289898 0.9289898 0.9289898 0.9460649 0.9460649 1.0644324 1.0644324 1.0957868 1.0957868 1.0957868 1.0957868 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.338341 0.550559 1.00000000 :BAN00019: 19 0.448668 0.557194 1.00000000 :BAN00020: 20 0.448668 0.557194 1.00000000 :BAN00021: 21 0.524923 0.584865 1.00000000 :BAN00022: 22 0.524923 0.584865 1.00000000 :BAN00023: 23 0.556662 0.617983 1.00000000 :BAN00024: 24 0.556662 0.617983 1.00000000 :BAN00025: 25 0.781347 0.819585 1.00000000 :BAN00026: 26 0.781347 0.819585 1.00000000 :BAN00027: 27 0.816412 0.842837 0.50000000 :BAN00028: 28 0.816412 0.842837 0.50000000 :BAN00029: 29 0.825340 0.842837 0.00000000 :BAN00030: 30 0.825340 0.842837 0.00000000 :BAN00031: 31 0.852627 0.908677 0.00000000 :BAN00032: 32 0.852627 0.908677 0.00000000 :BAN00033: 33 0.881523 0.928990 0.00000000 Energy to separate low and high energystates: 0.73135 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.32223 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.724285 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9950 5.2230 0.4601 3.0311 0.0000 0.0000 0.0000 0.0975 0.3794 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: 1.9943 -2.3933 5.2201 -0.5413 0.4558 0.4070 0.2634 0.4338 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: 0.0007 0.8294 0.0029 0.8271 0.0043 0.8447 2.7677 0.8246 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.593993 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8640 4.6464 0.0589 0.0175 0.0000 0.0000 0.0000 0.0193 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: 1.8605 -0.5498 4.6197 0.4579 0.0488 -0.1329 0.0141 -0.2449 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: 0.0035 0.8386 0.0267 0.8343 0.0100 0.8174 0.0035 0.8299 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.984160 :SUM : SUM OF EIGENVALUES = -4.961237860 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.822440849 Ry :2S 001: 2S -1638.261010498 Ry :2PP001: 2P* -1579.718127344 Ry :2P 001: 2P -1282.625501451 Ry :3S 001: 3S -414.275586763 Ry :3PP001: 3P* -387.772687982 Ry :3P 001: 3P -319.116989273 Ry :3DD001: 3D* -277.538179915 Ry :3D 001: 3D -263.703239309 Ry :4S 001: 4S -105.525638126 Ry :4PP001: 4P* -93.565992874 Ry :4P 001: 4P -75.567134896 Ry :4DD001: 4D* -56.639008524 Ry :4D 001: 4D -53.342202117 Ry :5S 001: 5S -22.784000352 Ry :5PP001: 5P* -18.108474517 Ry :5P 001: 5P -13.786236892 Ry :4FF001: 4F* -28.458886634 Ry :4F 001: 4F -27.591544281 Ry :5DD001: 5D* -6.955652128 Ry :5D 001: 5D -6.310434153 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.402756599 Ry ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3951.276362 0.000000 7933770.964679 7937722.241042 :RTO002: 2 15.264341 0.000000 304.048523 319.312864 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0718558 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.7201033 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5939927 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 108.97994 1.00018 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1425654 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.0107939 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4233203 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2196624 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1395961 :DIS : CHARGE DISTANCE ( 0.2196624 for atom 1 spin 1) 0.1662849 :BIG check (qbig,qrms,qtot) 0.732D-01 0.121D+00 0.166D+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 15.16918 DISTAN 0.0207086 :CHARG: CLM CHARGE TOTAL 14.90222 DISTAN 0.0494430 :REDuction and DMIX in Broyd: 0.8171 0.1634 :INFO : Dynamic rescale 0.241D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.9039 Expected 0.9912 Next 0.7551 All 1.1321 :INFO : Bounds 0.413D-01 0.200D+00 0.132D+00 0.413D-01 :DIRM : MEMORY 2/8 RESCALE 2.413 RED 0.904 PRED 0.991 NEXT 0.755 :INFO : DMIXM and Projections 0.413D-01 0.755D+00 :DIRP : |BROYD|= 0.352D-01 |PRATT|= 0.113D-01 ANGLE= 123.8 DEGREES :DIRB : |BROYD|= 0.290D+00 |PRATT|= 0.952D-01 ANGLE= 171.2 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1564115 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.0446137 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.3994874 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58062.922015 ------- NpO2.scf0 -------- --------- :ITE029: 29. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.21667E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.78217E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4478602E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4478602E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5804264E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5804264E-02 :DEN : DENSITY INTEGRALS = -21452.583184 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89034 -2.89034 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.61390 -2.89034 -0.72356 v5,v5c,v5x -3.61390 -2.89034 -0.72356 :VZERY:v0,v0c,v0x -0.82872 0.00000 -0.82872 v5,v5c,v5x -0.82872 0.00000 -0.82872 :VZERX:v0,v0c,v0x -0.82872 0.00000 -0.82872 v5,v5c,v5x -0.82872 0.00000 -0.82872 ------- NpO2.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)= -2.5360 E(BOTTOM)= -3.026 E(TOP)= -2.046 LOCAL ORBITAL :E1_0001: E( 1)= -0.4520 E(BOTTOM)= -1.444 E(TOP)= 0.540 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4650 E(BOTTOM)= 0.465 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4750 E(BOTTOM)= 0.475 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6250 E(BOTTOM)= -1.130 E(TOP)= -0.120 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4864629 -0.6319195 -0.5551292 -0.5551292 -0.5551292 :EIG00006: -0.5306444 0.3249867 0.3249867 0.3249867 0.5503207 :EIG00011: 0.5503207 0.5503207 0.8729892 0.8729892 0.8729892 :EIG00016: 0.9067647 0.9376823 0.9376823 0.9376823 1.0614285 :EIG00021: 1.1035447 1.1035447 1.6099853 1.6099853 1.6099853 :EIG00026: 1.8256842 1.8256842 1.8256842 2.2178976 2.5681067 :EIG00031: 2.5681067 2.6217735 2.6217735 2.6217735 3.0798782 :EIG00036: 3.0798782 3.0798782 3.2195140 3.2195140 3.2195140 :EIG00041: 3.3167838 3.6397238 3.6397238 3.7596213 3.7596213 :EIG00046: 3.7596213 3.7712823 3.7712823 3.7957108 3.7957108 :EIG00051: 3.7957108 3.8976282 4.1064910 4.1064910 4.1064910 :EIG00056: 4.1171041 4.1885837 4.1885837 4.1885837 4.3667493 :EIG00061: 4.3667493 4.3667493 4.5022313 4.5022313 4.5022313 :EIG00066: 4.7998438 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.4864629 -2.4864629 -0.9612141 -0.9612141 -0.6319195 -0.6319195 -0.5306482 -0.5306482 -0.3779472 -0.3779472 -0.3779472 -0.3779472 0.3232754 0.3232754 0.3232754 0.3232754 0.3277364 0.3277364 0.5447042 0.5447042 0.5533143 0.5533143 0.5533143 0.5533143 0.8405637 0.8405637 0.8618298 0.8618298 0.8618298 0.8618298 0.9281948 0.9281948 0.9437297 0.9437297 0.9437297 0.9437297 0.9604254 0.9604254 1.0614285 1.0614285 1.1016349 1.1016349 1.1016349 1.1016349 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.327736 0.542812 1.00000000 :BAN00019: 19 0.438023 0.545377 1.00000000 :BAN00020: 20 0.438023 0.545377 1.00000000 :BAN00021: 21 0.515565 0.573034 1.00000000 :BAN00022: 22 0.515565 0.573034 1.00000000 :BAN00023: 23 0.548467 0.605049 1.00000000 :BAN00024: 24 0.548467 0.605049 1.00000000 :BAN00025: 25 0.800849 0.840564 1.00000000 :BAN00026: 26 0.800849 0.840564 1.00000000 :BAN00027: 27 0.835318 0.861830 0.50000000 :BAN00028: 28 0.835318 0.861830 0.50000000 :BAN00029: 29 0.843640 0.861830 0.00000000 :BAN00030: 30 0.843640 0.861830 0.00000000 :BAN00031: 31 0.872084 0.928404 0.00000000 :BAN00032: 32 0.872084 0.928404 0.00000000 :BAN00033: 33 0.900393 0.943730 0.00000000 Energy to separate low and high energystates: 0.75085 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.34116 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.657753 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9926 5.2116 0.4384 3.0002 0.0000 0.0000 0.0000 0.0914 0.3640 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: 1.9920 -2.3774 5.2086 -0.5276 0.4344 0.3920 0.2420 0.4274 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: 0.0006 0.8489 0.0029 0.8455 0.0040 0.8677 2.7582 0.8433 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.622074 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8673 4.6716 0.0586 0.0175 0.0000 0.0000 0.0000 0.0190 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: 1.8638 -0.5660 4.6454 0.4461 0.0483 -0.1415 0.0139 -0.2498 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: 0.0034 0.8550 0.0261 0.8534 0.0104 0.8367 0.0036 0.8478 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.931495 :SUM : SUM OF EIGENVALUES = -5.077762657 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.786753372 Ry :2S 001: 2S -1638.225039349 Ry :2PP001: 2P* -1579.682219863 Ry :2P 001: 2P -1282.589533552 Ry :3S 001: 3S -414.239705238 Ry :3PP001: 3P* -387.736764387 Ry :3P 001: 3P -319.081202534 Ry :3DD001: 3D* -277.502237927 Ry :3D 001: 3D -263.667324601 Ry :4S 001: 4S -105.491634287 Ry :4PP001: 4P* -93.531971736 Ry :4P 001: 4P -75.533487056 Ry :4DD001: 4D* -56.605315529 Ry :4D 001: 4D -53.308616407 Ry :5S 001: 5S -22.753239459 Ry :5PP001: 5P* -18.078029273 Ry :5P 001: 5P -13.756779568 Ry :4FF001: 4F* -28.425089421 Ry :4F 001: 4F -27.557803451 Ry :5DD001: 5D* -6.927441928 Ry :5D 001: 5D -6.282622340 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.440416040 Ry ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3938.894417 0.000000 7933766.418219 7937705.312636 :RTO002: 2 15.364351 0.000000 304.065918 319.430270 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0295600 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.6535294 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6220739 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 108.92724 1.00067 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1564115 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.0446137 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.3994874 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2916816 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1930524 :DIS : CHARGE DISTANCE ( 0.2916816 for atom 1 spin 1) 0.2259288 :BIG check (qbig,qrms,qtot) 0.972D-01 0.163D+00 0.226D+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 15.19516 DISTAN 0.0333864 :CHARG: CLM CHARGE TOTAL 14.90246 DISTAN 0.0671819 :REDuction and DMIX in Broyd: 0.7364 0.1473 :INFO : Dynamic rescale 0.264D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 1.4909 Expected 0.7551 Next 0.2210 All 1.3634 :INFO : Bounds 0.303D-01 0.200D+00 0.452D+00 0.303D-01 :DIRM : MEMORY 3/8 RESCALE 2.644 RED 1.491 PRED 0.755 NEXT 0.221 :INFO : DMIXM and Projections 0.303D-01 0.221D+00 :DIRP : |BROYD|= 0.110D+00 |PRATT|= 0.146D-01 ANGLE= 79.4 DEGREES :DIRB : |BROYD|= 0.777D+00 |PRATT|= 0.954D-01 ANGLE= 13.4 DEGREES MSEC1 MIXING SCHEME WITH 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1187281 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.9537282 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4637719 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58063.021661 ------- NpO2.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.19879E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.78719E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4737533E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4737533E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6158175E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6158175E-02 :DEN : DENSITY INTEGRALS = -21446.038293 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.94659 -2.94659 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.66080 -2.94659 -0.71421 v5,v5c,v5x -3.66080 -2.94659 -0.71421 :VZERY:v0,v0c,v0x -0.82624 0.00000 -0.82624 v5,v5c,v5x -0.82624 0.00000 -0.82624 :VZERX:v0,v0c,v0x -0.82624 0.00000 -0.82624 v5,v5c,v5x -0.82624 0.00000 -0.82624 ------- NpO2.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)= -2.5880 E(BOTTOM)= -3.073 E(TOP)= -2.103 LOCAL ORBITAL :E1_0001: E( 1)= -0.4970 E(BOTTOM)= -1.482 E(TOP)= 0.488 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4150 E(BOTTOM)= 0.415 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4400 E(BOTTOM)= 0.440 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5790 E(BOTTOM)= -1.092 E(TOP)= -0.066 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.5373707 -0.5933445 -0.5930984 -0.5930984 -0.5930984 :EIG00006: -0.4856515 0.3516132 0.3516132 0.3516132 0.5709168 :EIG00011: 0.5709168 0.5709168 0.8160690 0.8160690 0.8160690 :EIG00016: 0.8526074 0.9034520 0.9034520 0.9034520 1.0690928 :EIG00021: 1.0872912 1.0872912 1.6159779 1.6159779 1.6159779 :EIG00026: 1.8226948 1.8226948 1.8226948 2.2169178 2.5619101 :EIG00031: 2.5619101 2.6286325 2.6286325 2.6286325 3.0784037 :EIG00036: 3.0784037 3.0784037 3.2121556 3.2121556 3.2121556 :EIG00041: 3.3304279 3.6262780 3.6262780 3.7623157 3.7623157 :EIG00046: 3.7623157 3.7868887 3.7868887 3.7868887 3.7881946 :EIG00051: 3.7881946 3.8908094 4.1102310 4.1143739 4.1143739 :EIG00056: 4.1143739 4.1885790 4.1885790 4.1885790 4.3624172 :EIG00061: 4.3624172 4.3624172 4.4957809 4.4957809 4.4957809 :EIG00066: 4.8000184 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.5373707 -2.5373707 -1.0044036 -1.0044036 -0.5933445 -0.5933445 -0.4856569 -0.4856569 -0.4130594 -0.4130594 -0.4130594 -0.4130594 0.3495774 0.3495774 0.3495774 0.3495774 0.3548918 0.3548918 0.5696022 0.5696022 0.5703718 0.5703718 0.5703718 0.5703718 0.7837298 0.7837298 0.8105532 0.8105532 0.8105532 0.8105532 0.8737980 0.8737980 0.9064825 0.9064825 0.9064825 0.9064825 0.9234074 0.9234074 1.0690928 1.0690928 1.0854074 1.0854074 1.0854074 1.0854074 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.354892 0.560484 1.00000000 :BAN00019: 19 0.464655 0.570227 1.00000000 :BAN00020: 20 0.464655 0.570227 1.00000000 :BAN00021: 21 0.538117 0.601257 1.00000000 :BAN00022: 22 0.538117 0.601257 1.00000000 :BAN00023: 23 0.566761 0.636701 1.00000000 :BAN00024: 24 0.566761 0.636701 1.00000000 :BAN00025: 25 0.747614 0.783743 1.00000000 :BAN00026: 26 0.747614 0.783743 1.00000000 :BAN00027: 27 0.783573 0.810553 0.50000000 :BAN00028: 28 0.783573 0.810553 0.50000000 :BAN00029: 29 0.793639 0.810553 0.00000000 :BAN00030: 30 0.793639 0.810553 0.00000000 :BAN00031: 31 0.819207 0.875317 0.00000000 :BAN00032: 32 0.819207 0.875317 0.00000000 :BAN00033: 33 0.849399 0.906483 0.00000000 Energy to separate low and high energystates: 0.69761 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.29010 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.859533 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9995 5.2369 0.4995 3.1085 0.0000 0.0000 0.0000 0.1087 0.4077 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: 1.9988 -2.4201 5.2336 -0.5652 0.4947 0.4163 0.3012 0.4692 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: 0.0007 0.7981 0.0033 0.7983 0.0047 0.8233 2.8073 0.7920 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.493909 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8589 4.5510 0.0592 0.0176 0.0000 0.0000 0.0000 0.0198 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: 1.8552 -0.5235 4.5206 0.4737 0.0497 -0.1174 0.0142 -0.2395 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: 0.0037 0.8034 0.0304 0.8034 0.0095 0.7864 0.0034 0.7964 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.982354 :SUM : SUM OF EIGENVALUES = -4.907534618 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.881455132 Ry :2S 001: 2S -1638.320683348 Ry :2PP001: 2P* -1579.777648490 Ry :2P 001: 2P -1282.685167683 Ry :3S 001: 3S -414.335406441 Ry :3PP001: 3P* -387.832553580 Ry :3P 001: 3P -319.176671759 Ry :3DD001: 3D* -277.598069468 Ry :3D 001: 3D -263.763098517 Ry :4S 001: 4S -105.582623663 Ry :4PP001: 4P* -93.623002991 Ry :4P 001: 4P -75.623567296 Ry :4DD001: 4D* -56.695517467 Ry :4D 001: 4D -53.398547915 Ry :5S 001: 5S -22.835978763 Ry :5PP001: 5P* -18.159941193 Ry :5P 001: 5P -13.836100533 Ry :4FF001: 4F* -28.515576649 Ry :4F 001: 4F -27.648147864 Ry :5DD001: 5D* -7.003463773 Ry :5D 001: 5D -6.357589454 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.342172783 Ry ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3973.168252 0.000000 7933777.816920 7937750.985172 :RTO002: 2 15.103373 0.000000 304.021850 319.125223 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1349677 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.8554211 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4939094 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 108.97821 1.00020 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1187281 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.9537282 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4637719 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0832257 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0373457 :DIS : CHARGE DISTANCE ( 0.0832257 for atom 1 spin 1) 0.0526390 :BIG check (qbig,qrms,qtot) 0.277D-01 0.402D-01 0.526D-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 15.11989 DISTAN 0.0224338 :CHARG: CLM CHARGE TOTAL 14.90179 DISTAN 0.0177328 :REDuction and DMIX in Broyd: 1.0001 0.2000 :INFO : Dynamic rescale 0.263D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.5105 Expected 0.2210 Next 0.7096 All 0.2803 :INFO : Bounds 0.605D-01 0.200D+00 0.141D+00 0.605D-01 :DIRM : MEMORY 4/8 RESCALE 2.632 RED 0.510 PRED 0.221 NEXT 0.710 :INFO : DMIXM and Projections 0.605D-01 0.710D+00 :DIRP : |BROYD|= 0.150D-01 |PRATT|= 0.196D-01 ANGLE= 35.8 DEGREES :DIRB : |BROYD|= 0.577D-01 |PRATT|= 0.535D-01 ANGLE= 29.9 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1198758 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.9502010 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4649616 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58062.881396 ------- NpO2.scf0 -------- --------- :ITE031: 31. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.19812E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.78753E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4761867E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4761867E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6196440E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6196440E-02 :DEN : DENSITY INTEGRALS = -21446.045421 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.94801 -2.94801 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.66165 -2.94801 -0.71364 v5,v5c,v5x -3.66165 -2.94801 -0.71364 :VZERY:v0,v0c,v0x -0.82631 0.00000 -0.82631 v5,v5c,v5x -0.82631 0.00000 -0.82631 :VZERX:v0,v0c,v0x -0.82631 0.00000 -0.82631 v5,v5c,v5x -0.82631 0.00000 -0.82631 ------- NpO2.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)= -2.5890 E(BOTTOM)= -3.074 E(TOP)= -2.104 LOCAL ORBITAL :E1_0001: E( 1)= -0.4980 E(BOTTOM)= -1.482 E(TOP)= 0.486 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4400 E(BOTTOM)= 0.440 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5800 E(BOTTOM)= -1.092 E(TOP)= -0.068 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.5385792 -0.5940729 -0.5940729 -0.5940729 -0.5939116 :EIG00006: -0.4862859 0.3511179 0.3511179 0.3511179 0.5701354 :EIG00011: 0.5701354 0.5701354 0.8149751 0.8149751 0.8149751 :EIG00016: 0.8516949 0.9022744 0.9022744 0.9022744 1.0689284 :EIG00021: 1.0867976 1.0867976 1.6151439 1.6151439 1.6151439 :EIG00026: 1.8225057 1.8225057 1.8225057 2.2169139 2.5615183 :EIG00031: 2.5615183 2.6283256 2.6283256 2.6283256 3.0779615 :EIG00036: 3.0779615 3.0779615 3.2123715 3.2123715 3.2123715 :EIG00041: 3.3303386 3.6259564 3.6259564 3.7619706 3.7619706 :EIG00046: 3.7619706 3.7865395 3.7865395 3.7865395 3.7880672 :EIG00051: 3.7880672 3.8904793 4.1101559 4.1143828 4.1143828 :EIG00056: 4.1143828 4.1884067 4.1884067 4.1884067 4.3626716 :EIG00061: 4.3626716 4.3626716 4.4964774 4.4964774 4.4964774 :EIG00066: 4.8005964 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.5385792 -2.5385792 -1.0054808 -1.0054808 -0.5939116 -0.5939116 -0.4862913 -0.4862913 -0.4139797 -0.4139797 -0.4139797 -0.4139797 0.3490825 0.3490825 0.3490825 0.3490825 0.3543954 0.3543954 0.5688491 0.5688491 0.5695681 0.5695681 0.5695681 0.5695681 0.7826919 0.7826919 0.8094702 0.8094702 0.8094702 0.8094702 0.8728332 0.8728332 0.9053159 0.9053159 0.9053159 0.9053159 0.9222029 0.9222029 1.0689284 1.0689284 1.0849104 1.0849104 1.0849104 1.0849104 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.354395 0.559747 1.00000000 :BAN00019: 19 0.464064 0.569511 1.00000000 :BAN00020: 20 0.464064 0.569511 1.00000000 :BAN00021: 21 0.537434 0.600486 1.00000000 :BAN00022: 22 0.537434 0.600486 1.00000000 :BAN00023: 23 0.565992 0.635915 1.00000000 :BAN00024: 24 0.565992 0.635915 1.00000000 :BAN00025: 25 0.746498 0.782707 1.00000000 :BAN00026: 26 0.746498 0.782707 1.00000000 :BAN00027: 27 0.782393 0.809470 0.50000000 :BAN00028: 28 0.782393 0.809470 0.50000000 :BAN00029: 29 0.792492 0.809470 0.00000000 :BAN00030: 30 0.792492 0.809470 0.00000000 :BAN00031: 31 0.818096 0.874346 0.00000000 :BAN00032: 32 0.818096 0.874346 0.00000000 :BAN00033: 33 0.848272 0.905316 0.00000000 Energy to separate low and high energystates: 0.69650 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.28900 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.849527 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9995 5.2384 0.4991 3.0973 0.0000 0.0000 0.0000 0.1086 0.4075 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: 1.9988 -2.4214 5.2351 -0.5664 0.4945 0.4155 0.3048 0.4681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0007 0.7969 0.0033 0.7948 0.0046 0.8170 2.7925 0.7915 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.501255 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8589 4.5586 0.0590 0.0176 0.0000 0.0000 0.0000 0.0197 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: 1.8552 -0.5241 4.5277 0.4738 0.0497 -0.1185 0.0142 -0.2398 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: 0.0037 0.8035 0.0308 0.8030 0.0093 0.7854 0.0034 0.7962 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.985404 :SUM : SUM OF EIGENVALUES = -4.961752924 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.878856647 Ry :2S 001: 2S -1638.318544802 Ry :2PP001: 2P* -1579.775396658 Ry :2P 001: 2P -1282.683026201 Ry :3S 001: 3S -414.334035417 Ry :3PP001: 3P* -387.831117815 Ry :3P 001: 3P -319.175359832 Ry :3DD001: 3D* -277.596615182 Ry :3D 001: 3D -263.761684765 Ry :4S 001: 4S -105.582122067 Ry :4PP001: 4P* -93.622489498 Ry :4P 001: 4P -75.623210133 Ry :4DD001: 4D* -56.695141085 Ry :4D 001: 4D -53.398218222 Ry :5S 001: 5S -22.836700607 Ry :5PP001: 5P* -18.160717851 Ry :5P 001: 5P -13.837042998 Ry :4FF001: 4F* -28.515213400 Ry :4F 001: 4F -27.647807364 Ry :5DD001: 5D* -7.004523210 Ry :5D 001: 5D -6.358683872 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.345508073 Ry ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3973.218624 0.000000 7933775.682652 7937748.901276 :RTO002: 2 15.107846 0.000000 304.026299 319.134145 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1333321 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.8454150 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5012550 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 108.98126 1.00017 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1198758 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.9502010 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4649616 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0862604 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0368323 :DIS : CHARGE DISTANCE ( 0.0862604 for atom 1 spin 1) 0.0533083 :BIG check (qbig,qrms,qtot) 0.288D-01 0.411D-01 0.533D-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 15.12762 DISTAN 0.0213470 :CHARG: CLM CHARGE TOTAL 14.90165 DISTAN 0.0178788 :REDuction and DMIX in Broyd: 0.9989 0.1998 :INFO : Dynamic rescale 0.264D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.9803 Expected 0.7096 Next 0.2748 All 1.0008 :INFO : Bounds 0.605D-01 0.200D+00 0.364D+00 0.605D-01 :DIRM : MEMORY 5/8 RESCALE 2.637 RED 0.980 PRED 0.710 NEXT 0.275 :INFO : DMIXM and Projections 0.605D-01 0.275D+00 :DIRP : |BROYD|= 0.143D+00 |PRATT|= 0.187D-01 ANGLE= 43.8 DEGREES :DIRB : |BROYD|= 0.587D+00 |PRATT|= 0.535D-01 ANGLE= 24.4 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1207766 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.8991959 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4900138 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58062.914104 ------- NpO2.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.18815E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79153E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4998594E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4998594E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6626997E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6626997E-02 :DEN : DENSITY INTEGRALS = -21444.492284 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.97282 -2.97282 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.67893 -2.97282 -0.70612 v5,v5c,v5x -3.67893 -2.97282 -0.70612 :VZERY:v0,v0c,v0x -0.82627 0.00000 -0.82627 v5,v5c,v5x -0.82627 0.00000 -0.82627 :VZERX:v0,v0c,v0x -0.82627 0.00000 -0.82627 v5,v5c,v5x -0.82627 0.00000 -0.82627 ------- NpO2.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)= -2.6120 E(BOTTOM)= -3.095 E(TOP)= -2.129 LOCAL ORBITAL :E1_0001: E( 1)= -0.5190 E(BOTTOM)= -1.500 E(TOP)= 0.462 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3900 E(BOTTOM)= 0.390 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4250 E(BOTTOM)= 0.425 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5750 E(BOTTOM)= -1.088 E(TOP)= -0.062 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.5610328 -0.6114958 -0.6114958 -0.6114958 -0.5907212 :EIG00006: -0.4822545 0.3521855 0.3521855 0.3521855 0.5657897 :EIG00011: 0.5657897 0.5657897 0.7918233 0.7918233 0.7918233 :EIG00016: 0.8306642 0.8849620 0.8849620 0.8849620 1.0690540 :EIG00021: 1.0785654 1.0785654 1.6088057 1.6088057 1.6088057 :EIG00026: 1.8196797 1.8196797 1.8196797 2.2165511 2.5565641 :EIG00031: 2.5565641 2.6270004 2.6270004 2.6270004 3.0728939 :EIG00036: 3.0728939 3.0728939 3.2085003 3.2085003 3.2085003 :EIG00041: 3.3291699 3.6201233 3.6201233 3.7594517 3.7594517 :EIG00046: 3.7594517 3.7813141 3.7813141 3.7813141 3.7904801 :EIG00051: 3.7904801 3.8858677 4.1079355 4.1152544 4.1152544 :EIG00056: 4.1152544 4.1866900 4.1866900 4.1866900 4.3599970 :EIG00061: 4.3599970 4.3599970 4.4936325 4.4936325 4.4936325 :EIG00066: 4.7993290 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.5610328 -2.5610328 -1.0249880 -1.0249880 -0.5907212 -0.5907212 -0.4822604 -0.4822604 -0.4302902 -0.4302902 -0.4302902 -0.4302902 0.3500768 0.3500768 0.3500768 0.3500768 0.3555763 0.3555763 0.5639612 0.5639612 0.5639612 0.5639612 0.5660073 0.5660073 0.7598758 0.7598758 0.7877697 0.7877697 0.7877697 0.7877697 0.8514238 0.8514238 0.8875776 0.8875776 0.8875776 0.8875776 0.9038287 0.9038287 1.0690540 1.0690540 1.0766565 1.0766565 1.0766565 1.0766565 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.355576 0.555538 1.00000000 :BAN00019: 19 0.463923 0.566659 1.00000000 :BAN00020: 20 0.463923 0.566659 1.00000000 :BAN00021: 21 0.535143 0.598028 1.00000000 :BAN00022: 22 0.535143 0.598028 1.00000000 :BAN00023: 23 0.561299 0.634167 1.00000000 :BAN00024: 24 0.561299 0.634167 1.00000000 :BAN00025: 25 0.723712 0.760280 1.00000000 :BAN00026: 26 0.723712 0.760280 1.00000000 :BAN00027: 27 0.759056 0.787770 0.50000000 :BAN00028: 28 0.759056 0.787770 0.50000000 :BAN00029: 29 0.769392 0.787770 0.00000000 :BAN00030: 30 0.769392 0.787770 0.00000000 :BAN00031: 31 0.795725 0.853492 0.00000000 :BAN00032: 32 0.795725 0.853492 0.00000000 :BAN00033: 33 0.826246 0.887578 0.00000000 Energy to separate low and high energystates: 0.67371 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.26729 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.916840 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0010 5.2473 0.5124 3.1410 0.0000 0.0000 0.0000 0.1125 0.4172 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: 2.0003 -2.4422 5.2440 -0.5841 0.5076 0.4192 0.3079 0.4616 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: 0.0007 0.7765 0.0032 0.7749 0.0048 0.8012 2.8331 0.7695 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.479495 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8576 4.5385 0.0587 0.0175 0.0000 0.0000 0.0000 0.0197 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: 1.8538 -0.5204 4.5085 0.4725 0.0495 -0.1226 0.0142 -0.2467 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: 0.0038 0.7821 0.0299 0.7826 0.0092 0.7634 0.0033 0.7745 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.013853 :SUM : SUM OF EIGENVALUES = -5.296805815 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.879712096 Ry :2S 001: 2S -1638.323623928 Ry :2PP001: 2P* -1579.779441637 Ry :2P 001: 2P -1282.688077006 Ry :3S 001: 3S -414.345689837 Ry :3PP001: 3P* -387.842244901 Ry :3P 001: 3P -319.187450800 Ry :3DD001: 3D* -277.607597816 Ry :3D 001: 3D -263.772996734 Ry :4S 001: 4S -105.599843150 Ry :4PP001: 4P* -93.640121619 Ry :4P 001: 4P -75.641912507 Ry :4DD001: 4D* -56.713717971 Ry :4D 001: 4D -53.417120029 Ry :5S 001: 5S -22.862758160 Ry :5PP001: 5P* -18.187037770 Ry :5P 001: 5P -13.864135102 Ry :4FF001: 4F* -28.533991543 Ry :4F 001: 4F -27.666740568 Ry :5DD001: 5D* -7.031797968 Ry :5D 001: 5D -6.385996543 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.353874839 Ry ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3982.717704 0.000000 7933760.391388 7937743.109092 :RTO002: 2 15.094847 0.000000 304.056092 319.150939 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1379891 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.9127568 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4794949 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00974 0.99991 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1207766 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.8991959 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4900138 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0182626 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0093496 :DIS : CHARGE DISTANCE ( 0.0182626 for atom 1 spin 1) 0.0123206 :BIG check (qbig,qrms,qtot) 0.609D-02 0.920D-02 0.123D-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 15.21069 DISTAN 0.0127411 :CHARG: CLM CHARGE TOTAL 14.90046 DISTAN 0.0039344 :REDuction and DMIX in Broyd: 1.0757 0.2000 :INFO : Dynamic rescale 0.238D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.4498 Expected 0.2748 Next 0.5273 All 0.2823 :INFO : Bounds 0.121D+00 0.200D+00 0.190D+00 0.121D+00 :DIRM : MEMORY 6/8 RESCALE 2.380 RED 0.450 PRED 0.275 NEXT 0.527 :INFO : DMIXM and Projections 0.121D+00 0.527D+00 :DIRP : |BROYD|= 0.143D-01 |PRATT|= 0.201D-01 ANGLE= 38.4 DEGREES :DIRB : |BROYD|= 0.400D-01 |PRATT|= 0.299D-01 ANGLE= 80.1 DEGREES MSEC1 MIXING SCHEME WITH 0.121 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1188574 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.8958616 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4926405 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58063.058846 ------- NpO2.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.18727E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79169E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5021605E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5021605E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6655644E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6655644E-02 :DEN : DENSITY INTEGRALS = -21444.318846 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.97499 -2.97499 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.68043 -2.97499 -0.70545 v5,v5c,v5x -3.68043 -2.97499 -0.70545 :VZERY:v0,v0c,v0x -0.82614 0.00000 -0.82614 v5,v5c,v5x -0.82614 0.00000 -0.82614 :VZERX:v0,v0c,v0x -0.82614 0.00000 -0.82614 v5,v5c,v5x -0.82614 0.00000 -0.82614 ------- NpO2.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)= -2.6140 E(BOTTOM)= -3.097 E(TOP)= -2.131 LOCAL ORBITAL :E1_0001: E( 1)= -0.5200 E(BOTTOM)= -1.502 E(TOP)= 0.462 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3900 E(BOTTOM)= 0.390 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4250 E(BOTTOM)= 0.425 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5750 E(BOTTOM)= -1.088 E(TOP)= -0.062 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.5626700 -0.6127804 -0.6127804 -0.6127804 -0.5897797 :EIG00006: -0.4811325 0.3527622 0.3527622 0.3527622 0.5659434 :EIG00011: 0.5659434 0.5659434 0.7901104 0.7901104 0.7901104 :EIG00016: 0.8291233 0.8840507 0.8840507 0.8840507 1.0691860 :EIG00021: 1.0779219 1.0779219 1.6087987 1.6087987 1.6087987 :EIG00026: 1.8194474 1.8194474 1.8194474 2.2165524 2.5562140 :EIG00031: 2.5562140 2.6270359 2.6270359 2.6270359 3.0726874 :EIG00036: 3.0726874 3.0726874 3.2080034 3.2080034 3.2080034 :EIG00041: 3.3292847 3.6195832 3.6195832 3.7593595 3.7593595 :EIG00046: 3.7593595 3.7808969 3.7808969 3.7808969 3.7908434 :EIG00051: 3.7908434 3.8855831 4.1077582 4.1153577 4.1153577 :EIG00056: 4.1153577 4.1865422 4.1865422 4.1865422 4.3595847 :EIG00061: 4.3595847 4.3595847 4.4931137 4.4931137 4.4931137 :EIG00066: 4.7989695 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.5626700 -2.5626700 -1.0264221 -1.0264221 -0.5897797 -0.5897797 -0.4811385 -0.4811385 -0.4314927 -0.4314927 -0.4314927 -0.4314927 0.3506436 0.3506436 0.3506436 0.3506436 0.3561688 0.3561688 0.5639753 0.5639753 0.5639753 0.5639753 0.5663273 0.5663273 0.7581844 0.7581844 0.7862280 0.7862280 0.7862280 0.7862280 0.8498566 0.8498566 0.8866100 0.8866100 0.8866100 0.8866100 0.9027931 0.9027931 1.0691860 1.0691860 1.0760133 1.0760133 1.0760133 1.0760133 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.356169 0.555693 1.00000000 :BAN00019: 19 0.464453 0.566984 1.00000000 :BAN00020: 20 0.464453 0.566984 1.00000000 :BAN00021: 21 0.535464 0.598411 1.00000000 :BAN00022: 22 0.535464 0.598411 1.00000000 :BAN00023: 23 0.561397 0.634645 1.00000000 :BAN00024: 24 0.561397 0.634645 1.00000000 :BAN00025: 25 0.722030 0.758667 1.00000000 :BAN00026: 26 0.722030 0.758667 1.00000000 :BAN00027: 27 0.757377 0.786228 0.50000000 :BAN00028: 28 0.757377 0.786228 0.50000000 :BAN00029: 29 0.767716 0.786228 0.00000000 :BAN00030: 30 0.767716 0.786228 0.00000000 :BAN00031: 31 0.794078 0.851989 0.00000000 :BAN00032: 32 0.794078 0.851989 0.00000000 :BAN00033: 33 0.824679 0.886610 0.00000000 Energy to separate low and high energystates: 0.67203 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.26575 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.865306 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0011 5.2481 0.5137 3.0872 0.0000 0.0000 0.0000 0.1127 0.4183 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: 2.0004 -2.4437 5.2449 -0.5853 0.5092 0.4145 0.3159 0.4685 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: 0.0007 0.7740 0.0032 0.7717 0.0046 0.7924 2.7713 0.7685 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.475223 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8572 4.5349 0.0584 0.0175 0.0000 0.0000 0.0000 0.0196 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: 1.8535 -0.5193 4.5044 0.4740 0.0496 -0.1225 0.0142 -0.2463 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: 0.0037 0.7807 0.0305 0.7810 0.0088 0.7625 0.0033 0.7731 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.952525 :SUM : SUM OF EIGENVALUES = -5.401983233 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.882108521 Ry :2S 001: 2S -1638.326145563 Ry :2PP001: 2P* -1579.781936221 Ry :2P 001: 2P -1282.690597223 Ry :3S 001: 3S -414.348241126 Ry :3PP001: 3P* -387.844801752 Ry :3P 001: 3P -319.189983406 Ry :3DD001: 3D* -277.610160018 Ry :3D 001: 3D -263.775555066 Ry :4S 001: 4S -105.602051696 Ry :4PP001: 4P* -93.642334228 Ry :4P 001: 4P -75.644074769 Ry :4DD001: 4D* -56.715893789 Ry :4D 001: 4D -53.419283851 Ry :5S 001: 5S -22.864866340 Ry :5PP001: 5P* -18.189143540 Ry :5P 001: 5P -13.866231759 Ry :4FF001: 4F* -28.536202639 Ry :4F 001: 4F -27.668944868 Ry :5DD001: 5D* -7.033865398 Ry :5D 001: 5D -6.388053724 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.351807998 Ry ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3983.283684 0.000000 7933760.566315 7937743.849999 :RTO002: 2 15.086882 0.000000 304.055632 319.142514 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1367386 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.8612256 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4752230 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 108.94841 1.00047 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1188574 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.8958616 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4926405 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0271888 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0148747 :DIS : CHARGE DISTANCE ( 0.0271888 for atom 1 spin 1) 0.0189794 :BIG check (qbig,qrms,qtot) 0.906D-02 0.140D-01 0.190D-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 15.22658 DISTAN 0.0338056 :CHARG: CLM CHARGE TOTAL 14.90043 DISTAN 0.0061430 :REDuction and DMIX in Broyd: 1.0628 0.2000 :INFO : Dynamic rescale 0.209D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 2.1769 Expected 0.5273 Next 0.1660 All 2.0587 :INFO : Bounds 0.605D-01 0.200D+00 0.602D+00 0.605D-01 :DIRM : MEMORY 7/8 RESCALE 2.093 RED 2.177 PRED 0.527 NEXT 0.166 :INFO : DMIXM and Projections 0.605D-01 0.166D+00 :DIRP : |BROYD|= 0.407D-01 |PRATT|= 0.235D-01 ANGLE= 29.5 DEGREES :DIRB : |BROYD|= 0.919D-01 |PRATT|= 0.291D-01 ANGLE= 52.4 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1189838 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.8873288 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4968437 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58063.160675 ------- NpO2.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.18609E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79272E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5060128E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5060128E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6704195E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6704195E-02 :DEN : DENSITY INTEGRALS = -21443.825365 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.98096 -2.98096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.68534 -2.98096 -0.70438 v5,v5c,v5x -3.68534 -2.98096 -0.70438 :VZERY:v0,v0c,v0x -0.82621 0.00000 -0.82621 v5,v5c,v5x -0.82621 0.00000 -0.82621 :VZERX:v0,v0c,v0x -0.82621 0.00000 -0.82621 v5,v5c,v5x -0.82621 0.00000 -0.82621 ------- NpO2.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)= -2.6175 E(BOTTOM)= -3.100 E(TOP)= -2.135 LOCAL ORBITAL :E1_0001: E( 1)= -0.5230 E(BOTTOM)= -1.504 E(TOP)= 0.458 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3850 E(BOTTOM)= 0.385 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4250 E(BOTTOM)= 0.425 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5720 E(BOTTOM)= -1.086 E(TOP)= -0.058 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.5662826 -0.6154103 -0.6154103 -0.6154103 -0.5880124 :EIG00006: -0.4790897 0.3539485 0.3539485 0.3539485 0.5660251 :EIG00011: 0.5660251 0.5660251 0.7861702 0.7861702 0.7861702 :EIG00016: 0.8254826 0.8817567 0.8817567 0.8817567 1.0698822 :EIG00021: 1.0769739 1.0769739 1.6086704 1.6086704 1.6086704 :EIG00026: 1.8194642 1.8194642 1.8194642 2.2170362 2.5558512 :EIG00031: 2.5558512 2.6274492 2.6274492 2.6274492 3.0724913 :EIG00036: 3.0724913 3.0724913 3.2078875 3.2078875 3.2078875 :EIG00041: 3.3299939 3.6189702 3.6189702 3.7594551 3.7594551 :EIG00046: 3.7594551 3.7805018 3.7805018 3.7805018 3.7919374 :EIG00051: 3.7919374 3.8853241 4.1079556 4.1161795 4.1161795 :EIG00056: 4.1161795 4.1867413 4.1867413 4.1867413 4.3596970 :EIG00061: 4.3596970 4.3596970 4.4934798 4.4934798 4.4934798 :EIG00066: 4.7994326 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.5662826 -2.5662826 -1.0294462 -1.0294462 -0.5880124 -0.5880124 -0.4790958 -0.4790958 -0.4339128 -0.4339128 -0.4339128 -0.4339128 0.3518120 0.3518120 0.3518120 0.3518120 0.3573833 0.3573833 0.5637615 0.5637615 0.5637615 0.5637615 0.5667585 0.5667585 0.7542795 0.7542795 0.7826460 0.7826460 0.7826460 0.7826460 0.8461717 0.8461717 0.8842061 0.8842061 0.8842061 0.8842061 0.9002364 0.9002364 1.0698822 1.0698822 1.0750631 1.0750631 1.0750631 1.0750631 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.357383 0.555776 1.00000000 :BAN00019: 19 0.465424 0.567392 1.00000000 :BAN00020: 20 0.465424 0.567392 1.00000000 :BAN00021: 21 0.535989 0.598921 1.00000000 :BAN00022: 22 0.535989 0.598921 1.00000000 :BAN00023: 23 0.561383 0.635313 1.00000000 :BAN00024: 24 0.561383 0.635313 1.00000000 :BAN00025: 25 0.718214 0.754947 1.00000000 :BAN00026: 26 0.718214 0.754947 1.00000000 :BAN00027: 27 0.753530 0.782646 0.50000000 :BAN00028: 28 0.753530 0.782646 0.50000000 :BAN00029: 29 0.763874 0.783005 0.00000000 :BAN00030: 30 0.763874 0.783005 0.00000000 :BAN00031: 31 0.790333 0.848447 0.00000000 :BAN00032: 32 0.790333 0.848447 0.00000000 :BAN00033: 33 0.821046 0.884206 0.00000000 Energy to separate low and high energystates: 0.66821 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.26221 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.870430 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0014 5.2491 0.5166 3.0881 0.0000 0.0000 0.0000 0.1135 0.4204 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: 2.0007 -2.4470 5.2458 -0.5881 0.5119 0.4113 0.3235 0.4742 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: 0.0007 0.7701 0.0033 0.7682 0.0047 0.7893 2.7647 0.7647 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.463996 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8568 4.5242 0.0584 0.0175 0.0000 0.0000 0.0000 0.0196 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: 1.8530 -0.5175 4.4926 0.4752 0.0496 -0.1231 0.0142 -0.2470 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: 0.0038 0.7767 0.0316 0.7772 0.0088 0.7588 0.0032 0.7694 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.936415 :SUM : SUM OF EIGENVALUES = -5.447191575 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.889117603 Ry :2S 001: 2S -1638.333410865 Ry :2PP001: 2P* -1579.789147278 Ry :2P 001: 2P -1282.697859276 Ry :3S 001: 3S -414.355480528 Ry :3PP001: 3P* -387.852064765 Ry :3P 001: 3P -319.197165279 Ry :3DD001: 3D* -277.617438687 Ry :3D 001: 3D -263.782818007 Ry :4S 001: 4S -105.608247733 Ry :4PP001: 4P* -93.648542396 Ry :4P 001: 4P -75.650117741 Ry :4DD001: 4D* -56.721974227 Ry :4D 001: 4D -53.425322417 Ry :5S 001: 5S -22.870423717 Ry :5PP001: 5P* -18.194663932 Ry :5P 001: 5P -13.871633972 Ry :4FF001: 4F* -28.542371522 Ry :4F 001: 4F -27.675090826 Ry :5DD001: 5D* -7.039092584 Ry :5D 001: 5D -6.393223371 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.349091788 Ry ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3985.323776 0.000000 7933761.584628 7937746.908404 :RTO002: 2 15.077382 0.000000 304.055808 319.133189 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1379598 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.8663572 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4639956 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 108.93231 1.00062 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1189838 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.8873288 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4968437 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0169862 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0265017 :DIS : CHARGE DISTANCE ( 0.0265017 for atom 2 spin 1) 0.0233299 :BIG check (qbig,qrms,qtot) 0.883D-02 0.168D-01 0.233D-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 15.28472 DISTAN 0.0374173 :CHARG: CLM CHARGE TOTAL 14.90032 DISTAN 0.0064475 :REDuction and DMIX in Broyd: 1.0544 0.2000 :INFO : Dynamic rescale 0.192D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 1.0786 Expected 0.1660 Next 0.0766 All 1.0848 :INFO : Bounds 0.558D-01 0.200D+00 0.131D+01 0.558D-01 :DIRM : MEMORY 8/8 RESCALE 1.915 RED 1.079 PRED 0.166 NEXT 0.077 :INFO : DMIXM and Projections 0.558D-01 0.766D-01 :DIRP : |BROYD|= 0.537D-01 |PRATT|= 0.219D-01 ANGLE= 15.3 DEGREES :DIRB : |BROYD|= 0.740D-01 |PRATT|= 0.275D-01 ANGLE= 42.3 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1238103 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.8896617 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4932640 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58063.195387 ------- NpO2.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.18779E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79354E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5052258E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5052258E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6660431E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6660431E-02 :DEN : DENSITY INTEGRALS = -21443.847520 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.98206 -2.98206 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.68712 -2.98206 -0.70506 v5,v5c,v5x -3.68712 -2.98206 -0.70506 :VZERY:v0,v0c,v0x -0.82669 0.00000 -0.82669 v5,v5c,v5x -0.82669 0.00000 -0.82669 :VZERX:v0,v0c,v0x -0.82669 0.00000 -0.82669 v5,v5c,v5x -0.82669 0.00000 -0.82669 ------- NpO2.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)= -2.6155 E(BOTTOM)= -3.098 E(TOP)= -2.133 LOCAL ORBITAL :E1_0001: E( 1)= -0.5210 E(BOTTOM)= -1.502 E(TOP)= 0.460 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3850 E(BOTTOM)= 0.385 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4250 E(BOTTOM)= 0.425 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5730 E(BOTTOM)= -1.086 E(TOP)= -0.060 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.5638453 -0.6132585 -0.6132585 -0.6132585 -0.5886881 :EIG00006: -0.4800117 0.3537908 0.3537908 0.3537908 0.5663108 :EIG00011: 0.5663108 0.5663108 0.7886478 0.7886478 0.7886478 :EIG00016: 0.8277861 0.8831577 0.8831577 0.8831577 1.0705980 :EIG00021: 1.0785256 1.0785256 1.6092761 1.6092761 1.6092761 :EIG00026: 1.8204783 1.8204783 1.8204783 2.2181880 2.5569299 :EIG00031: 2.5569299 2.6280473 2.6280473 2.6280473 3.0733883 :EIG00036: 3.0733883 3.0733883 3.2091942 3.2091942 3.2091942 :EIG00041: 3.3304124 3.6204943 3.6204943 3.7601847 3.7601847 :EIG00046: 3.7601847 3.7817970 3.7817970 3.7817970 3.7921595 :EIG00051: 3.7921595 3.8864929 4.1094459 4.1169921 4.1169921 :EIG00056: 4.1169921 4.1876782 4.1876782 4.1876782 4.3609307 :EIG00061: 4.3609307 4.3609307 4.4952448 4.4952448 4.4952448 :EIG00066: 4.8005796 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.5638453 -2.5638453 -1.0271642 -1.0271642 -0.5886881 -0.5886881 -0.4800177 -0.4800177 -0.4318352 -0.4318352 -0.4318351 -0.4318351 0.3516679 0.3516679 0.3516679 0.3516679 0.3572038 0.3572038 0.5642169 0.5642169 0.5642169 0.5642169 0.5668410 0.5668410 0.7567330 0.7567330 0.7849064 0.7849064 0.7849064 0.7849064 0.8485034 0.8485034 0.8856829 0.8856829 0.8856829 0.8856829 0.9017981 0.9017981 1.0705980 1.0705980 1.0766132 1.0766132 1.0766132 1.0766132 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.357204 0.556068 1.00000000 :BAN00019: 19 0.465292 0.567475 1.00000000 :BAN00020: 20 0.465292 0.567475 1.00000000 :BAN00021: 21 0.536097 0.598917 1.00000000 :BAN00022: 22 0.536097 0.598917 1.00000000 :BAN00023: 23 0.561744 0.635188 1.00000000 :BAN00024: 24 0.561744 0.635188 1.00000000 :BAN00025: 25 0.720646 0.757312 1.00000000 :BAN00026: 26 0.720646 0.757312 1.00000000 :BAN00027: 27 0.755922 0.784906 0.50000000 :BAN00028: 28 0.755922 0.784906 0.50000000 :BAN00029: 29 0.766242 0.784963 0.00000000 :BAN00030: 30 0.766242 0.784963 0.00000000 :BAN00031: 31 0.792742 0.850699 0.00000000 :BAN00032: 32 0.792742 0.850699 0.00000000 :BAN00033: 33 0.823344 0.885683 0.00000000 Energy to separate low and high energystates: 0.67065 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.26445 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.871938 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0011 5.2484 0.5141 3.0932 0.0000 0.0000 0.0000 0.1127 0.4187 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: 2.0004 -2.4446 5.2450 -0.5862 0.5094 0.4135 0.3202 0.4714 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: 0.0007 0.7723 0.0033 0.7707 0.0047 0.7937 2.7730 0.7669 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.463903 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8571 4.5238 0.0583 0.0175 0.0000 0.0000 0.0000 0.0196 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: 1.8534 -0.5183 4.4921 0.4742 0.0495 -0.1228 0.0142 -0.2473 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: 0.0038 0.7784 0.0317 0.7795 0.0088 0.7611 0.0033 0.7714 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.932251 :SUM : SUM OF EIGENVALUES = -5.412862059 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.892171010 Ry :2S 001: 2S -1638.336068217 Ry :2PP001: 2P* -1579.791911979 Ry :2P 001: 2P -1282.700517406 Ry :3S 001: 3S -414.357037377 Ry :3PP001: 3P* -387.853733198 Ry :3P 001: 3P -319.198588252 Ry :3DD001: 3D* -277.619148794 Ry :3D 001: 3D -263.784457250 Ry :4S 001: 4S -105.607701897 Ry :4PP001: 4P* -93.648024697 Ry :4P 001: 4P -75.649260472 Ry :4DD001: 4D* -56.721179979 Ry :4D 001: 4D -53.424434980 Ry :5S 001: 5S -22.868140550 Ry :5PP001: 5P* -18.192336168 Ry :5P 001: 5P -13.869171520 Ry :4FF001: 4F* -28.541646313 Ry :4F 001: 4F -27.674318036 Ry :5DD001: 5D* -7.036557315 Ry :5D 001: 5D -6.390666184 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.351132649 Ry ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3984.377243 0.000000 7933764.770210 7937749.147453 :RTO002: 2 15.087617 0.000000 304.054396 319.142013 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1324718 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.8678651 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4639030 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 108.92814 1.00066 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1238103 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.8896617 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4932640 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0168824 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0228052 :DIS : CHARGE DISTANCE ( 0.0228052 for atom 2 spin 1) 0.0208309 :BIG check (qbig,qrms,qtot) 0.760D-02 0.149D-01 0.208D-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 15.36566 DISTAN 0.0335522 :CHARG: CLM CHARGE TOTAL 14.90028 DISTAN 0.0055123 :REDuction and DMIX in Broyd: 1.0592 0.2000 :INFO : Dynamic rescale 0.181D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.8761 Expected 0.0766 Next 0.1142 All 0.8805 :INFO : Bounds 0.633D-01 0.200D+00 0.876D+00 0.633D-01 :DIRM : MEMORY 8/8 RESCALE 1.810 RED 0.876 PRED 0.077 NEXT 0.114 :INFO : DMIXM and Projections 0.633D-01 0.114D+00 :DIRP : |BROYD|= 0.459D-01 |PRATT|= 0.211D-01 ANGLE= 3.3 DEGREES :DIRB : |BROYD|= 0.531D-01 |PRATT|= 0.266D-01 ANGLE= 17.6 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1326181 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.8885613 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4894103 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58063.178630 ------- NpO2.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.18985E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79515E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5044897E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5044897E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6649251E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6649251E-02 :DEN : DENSITY INTEGRALS = -21443.984188 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.98507 -2.98507 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.69088 -2.98507 -0.70581 v5,v5c,v5x -3.69088 -2.98507 -0.70581 :VZERY:v0,v0c,v0x -0.82749 0.00000 -0.82749 v5,v5c,v5x -0.82749 0.00000 -0.82749 :VZERX:v0,v0c,v0x -0.82749 0.00000 -0.82749 v5,v5c,v5x -0.82749 0.00000 -0.82749 ------- NpO2.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)= -2.6135 E(BOTTOM)= -3.096 E(TOP)= -2.131 LOCAL ORBITAL :E1_0001: E( 1)= -0.5190 E(BOTTOM)= -1.500 E(TOP)= 0.462 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3900 E(BOTTOM)= 0.390 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4250 E(BOTTOM)= 0.425 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5730 E(BOTTOM)= -1.086 E(TOP)= -0.060 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.5621035 -0.6115052 -0.6115052 -0.6115052 -0.5887169 :EIG00006: -0.4802728 0.3542142 0.3542142 0.3542142 0.5668287 :EIG00011: 0.5668287 0.5668287 0.7903194 0.7903194 0.7903194 :EIG00016: 0.8293307 0.8841220 0.8841220 0.8841220 1.0719577 :EIG00021: 1.0802335 1.0802335 1.6100432 1.6100432 1.6100432 :EIG00026: 1.8220149 1.8220149 1.8220149 2.2198555 2.5583961 :EIG00031: 2.5583961 2.6292832 2.6292832 2.6292832 3.0745644 :EIG00036: 3.0745644 3.0745644 3.2103444 3.2103444 3.2103444 :EIG00041: 3.3309109 3.6223805 3.6223805 3.7614518 3.7614518 :EIG00046: 3.7614518 3.7834318 3.7834318 3.7834318 3.7931605 :EIG00051: 3.7931605 3.8879988 4.1113082 4.1183735 4.1183735 :EIG00056: 4.1183735 4.1892372 4.1892372 4.1892372 4.3621074 :EIG00061: 4.3621074 4.3621074 4.4963066 4.4963066 4.4963066 :EIG00066: 4.8014041 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.5621035 -2.5621035 -1.0254010 -1.0254010 -0.5887169 -0.5887169 -0.4802787 -0.4802787 -0.4300941 -0.4300941 -0.4300941 -0.4300941 0.3521012 0.3521012 0.3521012 0.3521012 0.3576110 0.3576110 0.5648297 0.5648297 0.5648297 0.5648297 0.5672407 0.5672407 0.7583611 0.7583611 0.7864356 0.7864356 0.7864356 0.7864356 0.8500872 0.8500872 0.8867049 0.8867049 0.8867049 0.8867049 0.9028777 0.9028777 1.0719577 1.0719577 1.0783178 1.0783178 1.0783178 1.0783178 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.357611 0.556591 1.00000000 :BAN00019: 19 0.465641 0.567853 1.00000000 :BAN00020: 20 0.465641 0.567853 1.00000000 :BAN00021: 21 0.536578 0.599224 1.00000000 :BAN00022: 22 0.536578 0.599224 1.00000000 :BAN00023: 23 0.562318 0.635394 1.00000000 :BAN00024: 24 0.562318 0.635394 1.00000000 :BAN00025: 25 0.722312 0.758911 1.00000000 :BAN00026: 26 0.722312 0.758911 1.00000000 :BAN00027: 27 0.757521 0.786436 0.50000000 :BAN00028: 28 0.757521 0.786436 0.50000000 :BAN00029: 29 0.767816 0.786436 0.00000000 :BAN00030: 30 0.767816 0.786436 0.00000000 :BAN00031: 31 0.794434 0.852238 0.00000000 :BAN00032: 32 0.794434 0.852238 0.00000000 :BAN00033: 33 0.824923 0.886705 0.00000000 Energy to separate low and high energystates: 0.67231 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.26598 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.861663 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0010 5.2486 0.5120 3.0849 0.0000 0.0000 0.0000 0.1121 0.4172 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: 2.0003 -2.4433 5.2453 -0.5843 0.5075 0.4127 0.3208 0.4728 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: 0.0007 0.7738 0.0033 0.7722 0.0046 0.7921 2.7641 0.7686 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.475302 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8574 4.5350 0.0582 0.0174 0.0000 0.0000 0.0000 0.0195 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: 1.8537 -0.5185 4.5039 0.4754 0.0494 -0.1231 0.0142 -0.2463 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: 0.0037 0.7801 0.0312 0.7813 0.0088 0.7627 0.0032 0.7731 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.941130 :SUM : SUM OF EIGENVALUES = -5.365242329 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.890384996 Ry :2S 001: 2S -1638.334343788 Ry :2PP001: 2P* -1579.790172403 Ry :2P 001: 2P -1282.698792461 Ry :3S 001: 3S -414.355414588 Ry :3PP001: 3P* -387.852101710 Ry :3P 001: 3P -319.196972901 Ry :3DD001: 3D* -277.617514639 Ry :3D 001: 3D -263.782828390 Ry :4S 001: 4S -105.606168073 Ry :4PP001: 4P* -93.646489260 Ry :4P 001: 4P -75.647733990 Ry :4DD001: 4D* -56.719651226 Ry :4D 001: 4D -53.422908683 Ry :5S 001: 5S -22.866615874 Ry :5PP001: 5P* -18.190804704 Ry :5P 001: 5P -13.867619616 Ry :4FF001: 4F* -28.540118934 Ry :4F 001: 4F -27.672791944 Ry :5DD001: 5D* -7.034977966 Ry :5D 001: 5D -6.389078211 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.353263425 Ry ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3984.227122 0.000000 7933764.670037 7937748.897159 :RTO002: 2 15.097560 0.000000 304.055197 319.152757 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1288287 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.8575907 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4753016 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 108.93702 1.00058 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1326181 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.8885613 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4894103 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0237661 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0107282 :DIS : CHARGE DISTANCE ( 0.0237661 for atom 1 spin 1) 0.0150742 :BIG check (qbig,qrms,qtot) 0.792D-02 0.115D-01 0.151D-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 15.43281 DISTAN 0.0255299 :CHARG: CLM CHARGE TOTAL 14.90020 DISTAN 0.0046893 :REDuction and DMIX in Broyd: 1.0703 0.2000 :INFO : Dynamic rescale 0.166D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.8070 Expected 0.1142 Next 0.1054 All 0.7991 :INFO : Bounds 0.792D-01 0.200D+00 0.949D+00 0.792D-01 :DIRM : MEMORY 8/8 RESCALE 1.658 RED 0.807 PRED 0.114 NEXT 0.105 :INFO : DMIXM and Projections 0.792D-01 0.105D+00 :DIRP : |BROYD|= 0.639D-01 |PRATT|= 0.184D-01 ANGLE= 4.0 DEGREES :DIRB : |BROYD|= 0.868D-01 |PRATT|= 0.252D-01 ANGLE= 21.0 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1450187 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.8792993 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4878410 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58063.152467 ------- NpO2.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.19185E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79827E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5051995E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5051995E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6666867E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6666867E-02 :DEN : DENSITY INTEGRALS = -21443.768720 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.99425 -2.99425 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.70049 -2.99425 -0.70623 v5,v5c,v5x -3.70049 -2.99425 -0.70623 :VZERY:v0,v0c,v0x -0.82865 0.00000 -0.82865 v5,v5c,v5x -0.82865 0.00000 -0.82865 :VZERX:v0,v0c,v0x -0.82865 0.00000 -0.82865 v5,v5c,v5x -0.82865 0.00000 -0.82865 ------- NpO2.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)= -2.6150 E(BOTTOM)= -3.097 E(TOP)= -2.133 LOCAL ORBITAL :E1_0001: E( 1)= -0.5200 E(BOTTOM)= -1.500 E(TOP)= 0.460 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3900 E(BOTTOM)= 0.390 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4300 E(BOTTOM)= 0.430 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5710 E(BOTTOM)= -1.084 E(TOP)= -0.058 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.5632021 -0.6116058 -0.6116058 -0.6116058 -0.5861441 :EIG00006: -0.4776430 0.3566395 0.3566395 0.3566395 0.5682958 :EIG00011: 0.5682958 0.5682958 0.7886932 0.7886932 0.7886932 :EIG00016: 0.8277306 0.8836185 0.8836185 0.8836185 1.0747455 :EIG00021: 1.0817445 1.0817445 1.6115205 1.6115205 1.6115205 :EIG00026: 1.8243889 1.8243889 1.8243889 2.2225209 2.5602659 :EIG00031: 2.5602659 2.6317770 2.6317770 2.6317770 3.0763821 :EIG00036: 3.0763821 3.0763821 3.2121817 3.2121817 3.2121817 :EIG00041: 3.3330286 3.6243334 3.6243334 3.7635422 3.7635422 :EIG00046: 3.7635422 3.7854139 3.7854139 3.7854139 3.7960161 :EIG00051: 3.7960161 3.8899451 4.1138511 4.1213034 4.1213034 :EIG00056: 4.1213034 4.1917817 4.1917817 4.1917817 4.3642034 :EIG00061: 4.3642034 4.3642034 4.4984983 4.4984983 4.4984983 :EIG00066: 4.8035440 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.5632021 -2.5632021 -1.0258786 -1.0258786 -0.5861441 -0.5861441 -0.4776490 -0.4776490 -0.4300028 -0.4300028 -0.4300028 -0.4300028 0.3545174 0.3545174 0.3545174 0.3545174 0.3600501 0.3600501 0.5660904 0.5660904 0.5660904 0.5660904 0.5689433 0.5689433 0.7566925 0.7566925 0.7850523 0.7850523 0.7850523 0.7850523 0.8485162 0.8485162 0.8861284 0.8861284 0.8861284 0.8861284 0.9022207 0.9022207 1.0747455 1.0747455 1.0798226 1.0798226 1.0798226 1.0798226 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.360050 0.558008 1.00000000 :BAN00019: 19 0.467775 0.569446 1.00000000 :BAN00020: 20 0.467775 0.569446 1.00000000 :BAN00021: 21 0.538446 0.600917 1.00000000 :BAN00022: 22 0.538446 0.600917 1.00000000 :BAN00023: 23 0.563738 0.637159 1.00000000 :BAN00024: 24 0.563738 0.637159 1.00000000 :BAN00025: 25 0.720856 0.757417 1.00000000 :BAN00026: 26 0.720856 0.757417 1.00000000 :BAN00027: 27 0.756018 0.785052 0.50000000 :BAN00028: 28 0.756018 0.785052 0.50000000 :BAN00029: 29 0.766319 0.785305 0.00000000 :BAN00030: 30 0.766319 0.785305 0.00000000 :BAN00031: 31 0.793084 0.850789 0.00000000 :BAN00032: 32 0.793084 0.850789 0.00000000 :BAN00033: 33 0.823560 0.886128 0.00000000 Energy to separate low and high energystates: 0.67086 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.26465 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.881869 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0012 5.2498 0.5133 3.1023 0.0000 0.0000 0.0000 0.1124 0.4182 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: 2.0005 -2.4444 5.2465 -0.5844 0.5087 0.4192 0.3269 0.4728 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: 0.0007 0.7732 0.0033 0.7713 0.0047 0.7934 2.7754 0.7675 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.471126 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8573 4.5311 0.0582 0.0174 0.0000 0.0000 0.0000 0.0195 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: 1.8535 -0.5159 4.4997 0.4768 0.0494 -0.1204 0.0142 -0.2446 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: 0.0037 0.7797 0.0314 0.7804 0.0088 0.7616 0.0032 0.7722 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.952315 :SUM : SUM OF EIGENVALUES = -5.286617191 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.892780133 Ry :2S 001: 2S -1638.337068666 Ry :2PP001: 2P* -1579.792815547 Ry :2P 001: 2P -1282.701515081 Ry :3S 001: 3S -414.358660114 Ry :3PP001: 3P* -387.855306264 Ry :3P 001: 3P -319.200250062 Ry :3DD001: 3D* -277.620706623 Ry :3D 001: 3D -263.786045772 Ry :4S 001: 4S -105.609777093 Ry :4PP001: 4P* -93.650091151 Ry :4P 001: 4P -75.651374727 Ry :4DD001: 4D* -56.723281957 Ry :4D 001: 4D -53.426550206 Ry :5S 001: 5S -22.870202104 Ry :5PP001: 5P* -18.194338897 Ry :5P 001: 5P -13.870990480 Ry :4FF001: 4F* -28.543762028 Ry :4F 001: 4F -27.676440055 Ry :5DD001: 5D* -7.038103401 Ry :5D 001: 5D -6.392124674 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.350583908 Ry ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3986.346268 0.000000 7933764.329096 7937750.675364 :RTO002: 2 15.096281 0.000000 304.054662 319.150943 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1281603 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.8778053 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4711257 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 108.94822 1.00048 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1450187 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.8792993 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4878410 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027398 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0129005 :DIS : CHARGE DISTANCE ( 0.0129005 for atom 2 spin 1) 0.0095136 :BIG check (qbig,qrms,qtot) 0.430D-02 0.753D-02 0.951D-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 15.53519 DISTAN 0.0146435 :CHARG: CLM CHARGE TOTAL 14.90006 DISTAN 0.0026784 :REDuction and DMIX in Broyd: 1.0812 0.2000 :INFO : Dynamic rescale 0.152D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.5724 Expected 0.1054 Next 0.1892 All 0.5724 :INFO : Bounds 0.138D+00 0.200D+00 0.528D+00 0.138D+00 :DIRM : MEMORY 8/8 RESCALE 1.522 RED 0.572 PRED 0.105 NEXT 0.189 :INFO : DMIXM and Projections 0.138D+00 0.189D+00 :DIRP : |BROYD|= 0.474D-01 |PRATT|= 0.169D-01 ANGLE= 2.0 DEGREES :DIRB : |BROYD|= 0.563D-01 |PRATT|= 0.241D-01 ANGLE= 31.0 DEGREES MSEC1 MIXING SCHEME WITH 0.138 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1556063 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.8760069 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4841934 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58063.107059 ------- NpO2.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.19424E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.80049E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5042266E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5042266E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6650572E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6650572E-02 :DEN : DENSITY INTEGRALS = -21443.858356 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.99933 -2.99933 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.70631 -2.99933 -0.70698 v5,v5c,v5x -3.70631 -2.99933 -0.70698 :VZERY:v0,v0c,v0x -0.82962 0.00000 -0.82962 v5,v5c,v5x -0.82962 0.00000 -0.82962 :VZERX:v0,v0c,v0x -0.82962 0.00000 -0.82962 v5,v5c,v5x -0.82962 0.00000 -0.82962 ------- NpO2.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)= -2.6130 E(BOTTOM)= -3.095 E(TOP)= -2.131 LOCAL ORBITAL :E1_0001: E( 1)= -0.5180 E(BOTTOM)= -1.498 E(TOP)= 0.462 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3900 E(BOTTOM)= 0.390 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4300 E(BOTTOM)= 0.430 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5700 E(BOTTOM)= -1.082 E(TOP)= -0.058 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.5618508 -0.6100048 -0.6100048 -0.6100048 -0.5851861 :EIG00006: -0.4768379 0.3578836 0.3578836 0.3578836 0.5693999 :EIG00011: 0.5693999 0.5693999 0.7898725 0.7898725 0.7898725 :EIG00016: 0.8287920 0.8845974 0.8845974 0.8845974 1.0767737 :EIG00021: 1.0837028 1.0837028 1.6128161 1.6128161 1.6128161 :EIG00026: 1.8264871 1.8264871 1.8264871 2.2247255 2.5621412 :EIG00031: 2.5621412 2.6336451 2.6336451 2.6336451 3.0781077 :EIG00036: 3.0781077 3.0781077 3.2142325 3.2142325 3.2142325 :EIG00041: 3.3345955 3.6265775 3.6265775 3.7653508 3.7653508 :EIG00046: 3.7653508 3.7874195 3.7874195 3.7874195 3.7977742 :EIG00051: 3.7977742 3.8918586 4.1161621 4.1234722 4.1234722 :EIG00056: 4.1234722 4.1938815 4.1938815 4.1938815 4.3663167 :EIG00061: 4.3663167 4.3663167 4.5009904 4.5009904 4.5009904 :EIG00066: 4.8056689 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.5618508 -2.5618508 -1.0243609 -1.0243609 -0.5851861 -0.5851861 -0.4768439 -0.4768439 -0.4283651 -0.4283651 -0.4283651 -0.4283651 0.3557663 0.3557663 0.3557663 0.3557663 0.3612863 0.3612863 0.5672164 0.5672164 0.5672164 0.5672164 0.5700163 0.5700163 0.7578375 0.7578375 0.7861972 0.7861972 0.7861972 0.7861972 0.8496098 0.8496098 0.8871239 0.8871239 0.8871239 0.8871239 0.9032354 0.9032354 1.0767737 1.0767737 1.0817776 1.0817776 1.0817776 1.0817776 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.361286 0.559090 1.00000000 :BAN00019: 19 0.468898 0.570462 1.00000000 :BAN00020: 20 0.468898 0.570462 1.00000000 :BAN00021: 21 0.539615 0.601924 1.00000000 :BAN00022: 22 0.539615 0.601924 1.00000000 :BAN00023: 23 0.564872 0.638115 1.00000000 :BAN00024: 24 0.564872 0.638115 1.00000000 :BAN00025: 25 0.722081 0.758582 1.00000000 :BAN00026: 26 0.722081 0.758582 1.00000000 :BAN00027: 27 0.757209 0.786197 0.50000000 :BAN00028: 28 0.757209 0.786197 0.50000000 :BAN00029: 29 0.767500 0.786417 0.00000000 :BAN00030: 30 0.767500 0.786417 0.00000000 :BAN00031: 31 0.794347 0.851885 0.00000000 :BAN00032: 32 0.794347 0.851885 0.00000000 :BAN00033: 33 0.824738 0.887124 0.00000000 Energy to separate low and high energystates: 0.67208 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.26582 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.864325 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0012 5.2495 0.5125 3.0860 0.0000 0.0000 0.0000 0.1121 0.4176 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: 2.0005 -2.4430 5.2461 -0.5830 0.5079 0.4149 0.3269 0.4782 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: 0.0007 0.7738 0.0034 0.7726 0.0046 0.7941 2.7591 0.7685 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.469718 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8574 4.5297 0.0580 0.0174 0.0000 0.0000 0.0000 0.0195 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: 1.8537 -0.5150 4.4978 0.4784 0.0493 -0.1208 0.0142 -0.2449 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: 0.0037 0.7800 0.0319 0.7813 0.0087 0.7628 0.0032 0.7730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.926513 :SUM : SUM OF EIGENVALUES = -5.258004611 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.891644563 Ry :2S 001: 2S -1638.336051189 Ry :2PP001: 2P* -1579.791768634 Ry :2P 001: 2P -1282.700496797 Ry :3S 001: 3S -414.357847443 Ry :3PP001: 3P* -387.854476153 Ry :3P 001: 3P -319.199452892 Ry :3DD001: 3D* -277.619870902 Ry :3D 001: 3D -263.785220837 Ry :4S 001: 4S -105.609161507 Ry :4PP001: 4P* -93.649472140 Ry :4P 001: 4P -75.650779079 Ry :4DD001: 4D* -56.722680676 Ry :4D 001: 4D -53.425955254 Ry :5S 001: 5S -22.869616963 Ry :5PP001: 5P* -18.193736743 Ry :5P 001: 5P -13.870335337 Ry :4FF001: 4F* -28.543161317 Ry :4F 001: 4F -27.675842509 Ry :5DD001: 5D* -7.037369246 Ry :5D 001: 5D -6.391365198 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.350762412 Ry ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3986.689320 0.000000 7933764.131433 7937750.820753 :RTO002: 2 15.102612 0.000000 304.054464 319.157076 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1227175 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.8602647 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4697178 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 108.92242 1.00071 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1556063 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.8760069 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4841934 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0122313 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0110182 :DIS : CHARGE DISTANCE ( 0.0122313 for atom 1 spin 1) 0.0114226 :BIG check (qbig,qrms,qtot) 0.408D-02 0.809D-02 0.114D-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 15.61641 DISTAN 0.0177182 :CHARG: CLM CHARGE TOTAL 14.89998 DISTAN 0.0030561 :REDuction and DMIX in Broyd: 1.0774 0.2000 :INFO : Dynamic rescale 0.141D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.1760 Expected 0.1892 Next 0.1715 All 1.1727 :INFO : Bounds 0.118D+00 0.200D+00 0.583D+00 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 1.406 RED 1.176 PRED 0.189 NEXT 0.171 :INFO : DMIXM and Projections 0.118D+00 0.171D+00 :DIRP : |BROYD|= 0.258D-02 |PRATT|= 0.161D-01 ANGLE= 165.9 DEGREES :DIRB : |BROYD|= 0.719D-02 |PRATT|= 0.232D-01 ANGLE= 121.1 DEGREES MSEC1 MIXING SCHEME WITH 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1551341 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.8769683 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4839488 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58063.111856 ------- NpO2.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.19423E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.80030E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5040594E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5040594E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6648973E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6648973E-02 :DEN : DENSITY INTEGRALS = -21443.886635 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.99861 -2.99861 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.70565 -2.99861 -0.70704 v5,v5c,v5x -3.70565 -2.99861 -0.70704 :VZERY:v0,v0c,v0x -0.82957 0.00000 -0.82957 v5,v5c,v5x -0.82957 0.00000 -0.82957 :VZERX:v0,v0c,v0x -0.82957 0.00000 -0.82957 v5,v5c,v5x -0.82957 0.00000 -0.82957 ------- NpO2.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)= -2.6130 E(BOTTOM)= -3.095 E(TOP)= -2.131 LOCAL ORBITAL :E1_0001: E( 1)= -0.5180 E(BOTTOM)= -1.498 E(TOP)= 0.462 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3900 E(BOTTOM)= 0.390 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4300 E(BOTTOM)= 0.430 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5700 E(BOTTOM)= -1.082 E(TOP)= -0.058 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.5615866 -0.6098379 -0.6098379 -0.6098379 -0.5854429 :EIG00006: -0.4771193 0.3576808 0.3576808 0.3576808 0.5693017 :EIG00011: 0.5693017 0.5693017 0.7901741 0.7901741 0.7901741 :EIG00016: 0.8290803 0.8847299 0.8847299 0.8847299 1.0766064 :EIG00021: 1.0836990 1.0836990 1.6127404 1.6127404 1.6127404 :EIG00026: 1.8263814 1.8263814 1.8263814 2.2245902 2.5620775 :EIG00031: 2.5620775 2.6335022 2.6335022 2.6335022 3.0780360 :EIG00036: 3.0780360 3.0780360 3.2141913 3.2141913 3.2141913 :EIG00041: 3.3344658 3.6265297 3.6265297 3.7652407 3.7652407 :EIG00046: 3.7652407 3.7873642 3.7873642 3.7873642 3.7975715 :EIG00051: 3.7975715 3.8917891 4.1160592 4.1232997 4.1232997 :EIG00056: 4.1232997 4.1937599 4.1937599 4.1937599 4.3662512 :EIG00061: 4.3662512 4.3662512 4.5009388 4.5009388 4.5009388 :EIG00066: 4.8055955 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.5615866 -2.5615866 -1.0241550 -1.0241550 -0.5854429 -0.5854429 -0.4771253 -0.4771253 -0.4282188 -0.4282188 -0.4282188 -0.4282188 0.3555653 0.3555653 0.3555653 0.3555653 0.3610807 0.3610807 0.5671469 0.5671469 0.5671469 0.5671469 0.5698847 0.5698847 0.7581406 0.7581406 0.7864633 0.7864633 0.7864633 0.7864633 0.8498978 0.8498978 0.8872679 0.8872679 0.8872679 0.8872679 0.9033921 0.9033921 1.0766064 1.0766064 1.0817741 1.0817741 1.0817741 1.0817741 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.361081 0.558997 1.00000000 :BAN00019: 19 0.468718 0.570339 1.00000000 :BAN00020: 20 0.468718 0.570339 1.00000000 :BAN00021: 21 0.539474 0.601786 1.00000000 :BAN00022: 22 0.539474 0.601786 1.00000000 :BAN00023: 23 0.564784 0.637962 1.00000000 :BAN00024: 24 0.564784 0.637962 1.00000000 :BAN00025: 25 0.722373 0.758866 1.00000000 :BAN00026: 26 0.722373 0.758866 1.00000000 :BAN00027: 27 0.757494 0.786463 0.50000000 :BAN00028: 28 0.757494 0.786463 0.50000000 :BAN00029: 29 0.767782 0.786631 0.00000000 :BAN00030: 30 0.767782 0.786631 0.00000000 :BAN00031: 31 0.794622 0.852158 0.00000000 :BAN00032: 32 0.794622 0.852158 0.00000000 :BAN00033: 33 0.825009 0.887268 0.00000000 Energy to separate low and high energystates: 0.67237 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.26608 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.866044 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0011 5.2496 0.5122 3.0879 0.0000 0.0000 0.0000 0.1120 0.4174 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: 2.0005 -2.4429 5.2461 -0.5827 0.5076 0.4148 0.3264 0.4777 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: 0.0007 0.7741 0.0035 0.7727 0.0046 0.7932 2.7615 0.7688 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.473387 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8575 4.5333 0.0580 0.0174 0.0000 0.0000 0.0000 0.0195 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: 1.8538 -0.5153 4.5010 0.4785 0.0493 -0.1211 0.0142 -0.2447 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: 0.0037 0.7802 0.0323 0.7814 0.0087 0.7631 0.0032 0.7733 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.935854 :SUM : SUM OF EIGENVALUES = -5.247905655 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.891321478 Ry :2S 001: 2S -1638.335690289 Ry :2PP001: 2P* -1579.791416673 Ry :2P 001: 2P -1282.700136197 Ry :3S 001: 3S -414.357444436 Ry :3PP001: 3P* -387.854075613 Ry :3P 001: 3P -319.199049378 Ry :3DD001: 3D* -277.619470689 Ry :3D 001: 3D -263.784819108 Ry :4S 001: 4S -105.608760620 Ry :4PP001: 4P* -93.649071355 Ry :4P 001: 4P -75.650377722 Ry :4DD001: 4D* -56.722278707 Ry :4D 001: 4D -53.425552800 Ry :5S 001: 5S -22.869190376 Ry :5PP001: 5P* -18.193310955 Ry :5P 001: 5P -13.869912652 Ry :4FF001: 4F* -28.542754627 Ry :4F 001: 4F -27.675435723 Ry :5DD001: 5D* -7.036957870 Ry :5D 001: 5D -6.390957687 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.351136083 Ry ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3986.452697 0.000000 7933764.182896 7937750.635593 :RTO002: 2 15.103662 0.000000 304.054471 319.158133 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1230012 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.8619826 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4733875 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 108.93176 1.00063 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1551341 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.8769683 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4839488 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0116787 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0079781 :DIS : CHARGE DISTANCE ( 0.0116787 for atom 1 spin 1) 0.0092116 :BIG check (qbig,qrms,qtot) 0.389D-02 0.663D-02 0.921D-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 15.61114 DISTAN 0.0147116 :CHARG: CLM CHARGE TOTAL 14.89999 DISTAN 0.0025383 :REDuction and DMIX in Broyd: 1.0817 0.2000 :INFO : Dynamic rescale 0.132D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.8304 Expected 0.1715 Next 0.2351 All 0.8305 :INFO : Bounds 0.142D+00 0.200D+00 0.425D+00 0.142D+00 :DIRM : MEMORY 8/8 RESCALE 1.324 RED 0.830 PRED 0.171 NEXT 0.235 :INFO : DMIXM and Projections 0.142D+00 0.235D+00 :DIRP : |BROYD|= 0.206D-01 |PRATT|= 0.152D-01 ANGLE= 177.0 DEGREES :DIRB : |BROYD|= 0.272D-01 |PRATT|= 0.226D-01 ANGLE= 155.5 DEGREES MSEC1 MIXING SCHEME WITH 0.142 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1491452 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.8783179 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4862684 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58063.100373 ------- NpO2.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.19287E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79916E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5047049E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5047049E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6662651E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6662651E-02 :DEN : DENSITY INTEGRALS = -21443.827013 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.99633 -2.99633 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.70287 -2.99633 -0.70654 v5,v5c,v5x -3.70287 -2.99633 -0.70654 :VZERY:v0,v0c,v0x -0.82904 0.00000 -0.82904 v5,v5c,v5x -0.82904 0.00000 -0.82904 :VZERX:v0,v0c,v0x -0.82904 0.00000 -0.82904 v5,v5c,v5x -0.82904 0.00000 -0.82904 ------- NpO2.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)= -2.6140 E(BOTTOM)= -3.096 E(TOP)= -2.132 LOCAL ORBITAL :E1_0001: E( 1)= -0.5180 E(BOTTOM)= -1.498 E(TOP)= 0.462 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3900 E(BOTTOM)= 0.390 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4300 E(BOTTOM)= 0.430 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5700 E(BOTTOM)= -1.082 E(TOP)= -0.058 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.5625182 -0.6108503 -0.6108503 -0.6108503 -0.5857224 :EIG00006: -0.4772813 0.3571798 0.3571798 0.3571798 0.5688039 :EIG00011: 0.5688039 0.5688039 0.7893194 0.7893194 0.7893194 :EIG00016: 0.8283226 0.8841268 0.8841268 0.8841268 1.0755905 :EIG00021: 1.0825862 1.0825862 1.6121234 1.6121234 1.6121234 :EIG00026: 1.8252618 1.8252618 1.8252618 2.2234553 2.5610633 :EIG00031: 2.5610633 2.6325634 2.6325634 2.6325634 3.0771405 :EIG00036: 3.0771405 3.0771405 3.2130586 3.2130586 3.2130586 :EIG00041: 3.3337108 3.6252789 3.6252789 3.7643122 3.7643122 :EIG00046: 3.7643122 3.7862624 3.7862624 3.7862624 3.7967380 :EIG00051: 3.7967380 3.8907625 4.1148348 4.1221976 4.1221976 :EIG00056: 4.1221976 4.1926540 4.1926540 4.1926540 4.3651000 :EIG00061: 4.3651000 4.3651000 4.4995706 4.4995706 4.4995706 :EIG00066: 4.8044473 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.5625182 -2.5625182 -1.0251454 -1.0251454 -0.5857224 -0.5857224 -0.4772873 -0.4772873 -0.4292385 -0.4292385 -0.4292385 -0.4292385 0.3550599 0.3550599 0.3550599 0.3550599 0.3605868 0.3605868 0.5666120 0.5666120 0.5666120 0.5666120 0.5694340 0.5694340 0.7573092 0.7573092 0.7856579 0.7856579 0.7856579 0.7856579 0.8491171 0.8491171 0.8866463 0.8866463 0.8866463 0.8866463 0.9027463 0.9027463 1.0755905 1.0755905 1.0806632 1.0806632 1.0806632 1.0806632 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.360587 0.558515 1.00000000 :BAN00019: 19 0.468278 0.569924 1.00000000 :BAN00020: 20 0.468278 0.569924 1.00000000 :BAN00021: 21 0.538970 0.601383 1.00000000 :BAN00022: 22 0.538970 0.601383 1.00000000 :BAN00023: 23 0.564260 0.637604 1.00000000 :BAN00024: 24 0.564260 0.637604 1.00000000 :BAN00025: 25 0.721489 0.758036 1.00000000 :BAN00026: 26 0.721489 0.758036 1.00000000 :BAN00027: 27 0.756635 0.785658 0.50000000 :BAN00028: 28 0.756635 0.785658 0.50000000 :BAN00029: 29 0.766929 0.785887 0.00000000 :BAN00030: 30 0.766929 0.785887 0.00000000 :BAN00031: 31 0.793729 0.851386 0.00000000 :BAN00032: 32 0.793729 0.851386 0.00000000 :BAN00033: 33 0.824176 0.886646 0.00000000 Energy to separate low and high energystates: 0.67149 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.26526 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.855990 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0013 5.2498 0.5133 3.0764 0.0000 0.0000 0.0000 0.1123 0.4182 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: 2.0006 -2.4435 5.2464 -0.5838 0.5088 0.4136 0.3230 0.4774 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: 0.0007 0.7732 0.0034 0.7715 0.0045 0.7920 2.7534 0.7678 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.474018 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8574 4.5340 0.0580 0.0174 0.0000 0.0000 0.0000 0.0195 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: 1.8537 -0.5155 4.5022 0.4782 0.0494 -0.1215 0.0142 -0.2457 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: 0.0037 0.7795 0.0319 0.7802 0.0087 0.7620 0.0032 0.7724 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.929738 :SUM : SUM OF EIGENVALUES = -5.290128996 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.891911693 Ry :2S 001: 2S -1638.336257497 Ry :2PP001: 2P* -1579.791989262 Ry :2P 001: 2P -1282.700703619 Ry :3S 001: 3S -414.357989225 Ry :3PP001: 3P* -387.854621442 Ry :3P 001: 3P -319.199594732 Ry :3DD001: 3D* -277.620016632 Ry :3D 001: 3D -263.785364450 Ry :4S 001: 4S -105.609327168 Ry :4PP001: 4P* -93.649637849 Ry :4P 001: 4P -75.650949573 Ry :4DD001: 4D* -56.722849858 Ry :4D 001: 4D -53.426125414 Ry :5S 001: 5S -22.869810983 Ry :5PP001: 5P* -18.193939288 Ry :5P 001: 5P -13.870565295 Ry :4FF001: 4F* -28.543322692 Ry :4F 001: 4F -27.676004606 Ry :5DD001: 5D* -7.037643734 Ry :5D 001: 5D -6.391654238 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.350450771 Ry ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3986.576799 0.000000 7933764.119600 7937750.696399 :RTO002: 2 15.099294 0.000000 304.054280 319.153574 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1256785 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.8519275 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4740179 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 108.92564 1.00068 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1491452 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.8783179 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4862684 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0206170 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0093586 :DIS : CHARGE DISTANCE ( 0.0206170 for atom 1 spin 1) 0.0131114 :BIG check (qbig,qrms,qtot) 0.687D-02 0.100D-01 0.131D-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 15.57127 DISTAN 0.0200655 :CHARG: CLM CHARGE TOTAL 14.90003 DISTAN 0.0041344 :REDuction and DMIX in Broyd: 1.0741 0.2000 :INFO : Dynamic rescale 0.126D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 1.5022 Expected 0.2351 Next 0.1093 All 1.5210 :INFO : Bounds 0.935D-01 0.200D+00 0.915D+00 0.935D-01 :DIRM : MEMORY 8/8 RESCALE 1.263 RED 1.502 PRED 0.235 NEXT 0.109 :INFO : DMIXM and Projections 0.935D-01 0.109D+00 :DIRP : |BROYD|= 0.918D-01 |PRATT|= 0.130D-01 ANGLE= 2.1 DEGREES :DIRB : |BROYD|= 0.121D+00 |PRATT|= 0.221D-01 ANGLE= 25.9 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1756633 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.8685985 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4778691 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58063.126045 ------- NpO2.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.19847E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.80471E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5033569E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5033569E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6631794E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6631794E-02 :DEN : DENSITY INTEGRALS = -21443.957391 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.00907 -3.00907 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.71731 -3.00907 -0.70824 v5,v5c,v5x -3.71731 -3.00907 -0.70824 :VZERY:v0,v0c,v0x -0.83141 0.00000 -0.83141 v5,v5c,v5x -0.83141 0.00000 -0.83141 :VZERX:v0,v0c,v0x -0.83141 0.00000 -0.83141 v5,v5c,v5x -0.83141 0.00000 -0.83141 ------- NpO2.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)= -2.6115 E(BOTTOM)= -3.093 E(TOP)= -2.130 LOCAL ORBITAL :E1_0001: E( 1)= -0.5160 E(BOTTOM)= -1.496 E(TOP)= 0.464 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3900 E(BOTTOM)= 0.390 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.435 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5680 E(BOTTOM)= -1.080 E(TOP)= -0.056 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.5598592 -0.6074352 -0.6074352 -0.6074352 -0.5833794 :EIG00006: -0.4753027 0.3601819 0.3601819 0.3601819 0.5713111 :EIG00011: 0.5713111 0.5713111 0.7915148 0.7915148 0.7915148 :EIG00016: 0.8302388 0.8860259 0.8860259 0.8860259 1.0805219 :EIG00021: 1.0871522 1.0871522 1.6150260 1.6150260 1.6150260 :EIG00026: 1.8303252 1.8303252 1.8303252 2.2287612 2.5654726 :EIG00031: 2.5654726 2.6370603 2.6370603 2.6370603 3.0811715 :EIG00036: 3.0811715 3.0811715 3.2179028 3.2179028 3.2179028 :EIG00041: 3.3374224 3.6305132 3.6305132 3.7685330 3.7685330 :EIG00046: 3.7685330 3.7910296 3.7910296 3.7910296 3.8010874 :EIG00051: 3.8010874 3.8952911 4.1203540 4.1274990 4.1274990 :EIG00056: 4.1274990 4.1977431 4.1977431 4.1977431 4.3701270 :EIG00061: 4.3701270 4.3701270 4.5054387 4.5054387 4.5054387 :EIG00066: 4.8095175 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.5598592 -2.5598592 -1.0219929 -1.0219929 -0.5833794 -0.5833794 -0.4753087 -0.4753087 -0.4257025 -0.4257025 -0.4257025 -0.4257025 0.3580719 0.3580719 0.3580719 0.3580719 0.3635719 0.3635719 0.5691397 0.5691397 0.5691397 0.5691397 0.5719023 0.5719023 0.7594159 0.7594159 0.7878093 0.7878093 0.7878093 0.7878093 0.8511151 0.8511151 0.8885727 0.8885727 0.8885727 0.8885727 0.9047079 0.9047079 1.0805219 1.0805219 1.0852186 1.0852186 1.0852186 1.0852186 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.363572 0.560951 1.00000000 :BAN00019: 19 0.470935 0.572233 1.00000000 :BAN00020: 20 0.470935 0.572233 1.00000000 :BAN00021: 21 0.541696 0.603688 1.00000000 :BAN00022: 22 0.541696 0.603688 1.00000000 :BAN00023: 23 0.566829 0.639793 1.00000000 :BAN00024: 24 0.566829 0.639793 1.00000000 :BAN00025: 25 0.723821 0.760218 1.00000000 :BAN00026: 26 0.723821 0.760218 1.00000000 :BAN00027: 27 0.758891 0.787809 0.50000000 :BAN00028: 28 0.758891 0.787809 0.50000000 :BAN00029: 29 0.769166 0.788016 0.00000000 :BAN00030: 30 0.769166 0.788016 0.00000000 :BAN00031: 31 0.796177 0.853411 0.00000000 :BAN00032: 32 0.796177 0.853411 0.00000000 :BAN00033: 33 0.826409 0.888573 0.00000000 Energy to separate low and high energystates: 0.67382 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.26747 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.881888 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0011 5.2505 0.5108 3.1044 0.0000 0.0000 0.0000 0.1113 0.4167 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: 2.0004 -2.4410 5.2471 -0.5805 0.5063 0.4183 0.3204 0.4769 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: 0.0007 0.7751 0.0033 0.7734 0.0046 0.7949 2.7839 0.7699 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.477761 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8577 4.5375 0.0579 0.0174 0.0000 0.0000 0.0000 0.0194 0.0599 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: 1.8540 -0.5134 4.5057 0.4800 0.0492 -0.1199 0.0142 -0.2438 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: 0.0037 0.7815 0.0319 0.7823 0.0087 0.7641 0.0032 0.7745 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.952731 :SUM : SUM OF EIGENVALUES = -5.105031602 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.890598756 Ry :2S 001: 2S -1638.335222644 Ry :2PP001: 2P* -1579.790887824 Ry :2P 001: 2P -1282.699666575 Ry :3S 001: 3S -414.357305190 Ry :3PP001: 3P* -387.853913882 Ry :3P 001: 3P -319.198921543 Ry :3DD001: 3D* -277.619303771 Ry :3D 001: 3D -263.784665985 Ry :4S 001: 4S -105.608709188 Ry :4PP001: 4P* -93.649017309 Ry :4P 001: 4P -75.650331534 Ry :4DD001: 4D* -56.722232041 Ry :4D 001: 4D -53.425509366 Ry :5S 001: 5S -22.869145158 Ry :5PP001: 5P* -18.193236842 Ry :5P 001: 5P -13.869745945 Ry :4FF001: 4F* -28.542730360 Ry :4F 001: 4F -27.675412412 Ry :5DD001: 5D* -7.036635388 Ry :5D 001: 5D -6.390584346 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.351467999 Ry ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3987.388264 0.000000 7933763.987565 7937751.375830 :RTO002: 2 15.115449 0.000000 304.055016 319.170465 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1152855 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.8778340 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4777612 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 108.94864 1.00047 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1756633 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.8685985 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4778691 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0096027 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0026859 :DIS : CHARGE DISTANCE ( 0.0096027 for atom 1 spin 1) 0.0049915 :BIG check (qbig,qrms,qtot) 0.320D-02 0.422D-02 0.499D-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 15.76119 DISTAN 0.0023125 :CHARG: CLM CHARGE TOTAL 14.89981 DISTAN 0.0019628 :REDuction and DMIX in Broyd: 1.0901 0.2000 :INFO : Dynamic rescale 0.130D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.3455 Expected 0.1093 Next 0.4176 All 0.3869 :INFO : Bounds 0.187D+00 0.200D+00 0.239D+00 0.187D+00 :DIRM : MEMORY 8/8 RESCALE 1.298 RED 0.345 PRED 0.109 NEXT 0.418 :INFO : DMIXM and Projections 0.187D+00 0.418D+00 :DIRP : |BROYD|= 0.240D-01 |PRATT|= 0.308D-02 ANGLE= 12.5 DEGREES :DIRB : |BROYD|= 0.325D-01 |PRATT|= 0.173D-01 ANGLE= 68.1 DEGREES MSEC1 MIXING SCHEME WITH 0.187 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1687403 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.8697521 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4807538 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58063.015955 ------- NpO2.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.19691E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.80346E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5044579E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5044579E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6648783E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6648783E-02 :DEN : DENSITY INTEGRALS = -21443.941323 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.00672 -3.00672 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.71433 -3.00672 -0.70761 v5,v5c,v5x -3.71433 -3.00672 -0.70761 :VZERY:v0,v0c,v0x -0.83081 0.00000 -0.83081 v5,v5c,v5x -0.83081 0.00000 -0.83081 :VZERX:v0,v0c,v0x -0.83081 0.00000 -0.83081 v5,v5c,v5x -0.83081 0.00000 -0.83081 ------- NpO2.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)= -2.6125 E(BOTTOM)= -3.094 E(TOP)= -2.131 LOCAL ORBITAL :E1_0001: E( 1)= -0.5170 E(BOTTOM)= -1.496 E(TOP)= 0.462 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3900 E(BOTTOM)= 0.390 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4300 E(BOTTOM)= 0.430 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5680 E(BOTTOM)= -1.080 E(TOP)= -0.056 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.5608609 -0.6085480 -0.6085480 -0.6085480 -0.5834110 :EIG00006: -0.4751712 0.3598339 0.3598339 0.3598339 0.5709705 :EIG00011: 0.5709705 0.5709705 0.7906454 0.7906454 0.7906454 :EIG00016: 0.8294904 0.8855360 0.8855360 0.8855360 1.0794873 :EIG00021: 1.0859297 1.0859297 1.6145195 1.6145195 1.6145195 :EIG00026: 1.8291518 1.8291518 1.8291518 2.2275480 2.5644392 :EIG00031: 2.5644392 2.6361442 2.6361442 2.6361442 3.0802958 :EIG00036: 3.0802958 3.0802958 3.2167075 3.2167075 3.2167075 :EIG00041: 3.3367606 3.6292386 3.6292386 3.7677118 3.7677118 :EIG00046: 3.7677118 3.7898180 3.7898180 3.7898180 3.8002954 :EIG00051: 3.8002954 3.8942143 4.1189925 4.1263572 4.1263572 :EIG00056: 4.1263572 4.1965728 4.1965728 4.1965728 4.3689030 :EIG00061: 4.3689030 4.3689030 4.5039839 4.5039839 4.5039839 :EIG00066: 4.8083380 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.5608609 -2.5608609 -1.0230777 -1.0230777 -0.5834110 -0.5834110 -0.4751773 -0.4751773 -0.4268239 -0.4268239 -0.4268239 -0.4268239 0.3577175 0.3577175 0.3577175 0.3577175 0.3632348 0.3632348 0.5687463 0.5687463 0.5687463 0.5687463 0.5716287 0.5716287 0.7585785 0.7585785 0.7870137 0.7870137 0.7870137 0.7870137 0.8503360 0.8503360 0.8880537 0.8880537 0.8880537 0.8880537 0.9041550 0.9041550 1.0794873 1.0794873 1.0840006 1.0840006 1.0840006 1.0840006 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.363235 0.560624 1.00000000 :BAN00019: 19 0.470670 0.571999 1.00000000 :BAN00020: 20 0.470670 0.571999 1.00000000 :BAN00021: 21 0.541349 0.603480 1.00000000 :BAN00022: 22 0.541349 0.603480 1.00000000 :BAN00023: 23 0.566451 0.639648 1.00000000 :BAN00024: 24 0.566451 0.639648 1.00000000 :BAN00025: 25 0.722921 0.759385 1.00000000 :BAN00026: 26 0.722921 0.759385 1.00000000 :BAN00027: 27 0.758031 0.787014 0.50000000 :BAN00028: 28 0.758031 0.787014 0.50000000 :BAN00029: 29 0.768317 0.787312 0.00000000 :BAN00030: 30 0.768317 0.787312 0.00000000 :BAN00031: 31 0.795260 0.852647 0.00000000 :BAN00032: 32 0.795260 0.852647 0.00000000 :BAN00033: 33 0.825574 0.888054 0.00000000 Energy to separate low and high energystates: 0.67292 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.26667 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.878966 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0012 5.2502 0.5120 3.1005 0.0000 0.0000 0.0000 0.1118 0.4174 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: 2.0005 -2.4419 5.2468 -0.5815 0.5074 0.4172 0.3222 0.4770 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: 0.0007 0.7743 0.0034 0.7728 0.0046 0.7944 2.7783 0.7691 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.472967 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8575 4.5329 0.0580 0.0174 0.0000 0.0000 0.0000 0.0194 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: 1.8538 -0.5133 4.5010 0.4799 0.0492 -0.1201 0.0142 -0.2440 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: 0.0037 0.7805 0.0319 0.7816 0.0087 0.7634 0.0032 0.7736 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.943608 :SUM : SUM OF EIGENVALUES = -5.145422346 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.890416017 Ry :2S 001: 2S -1638.335043870 Ry :2PP001: 2P* -1579.790707159 Ry :2P 001: 2P -1282.699487969 Ry :3S 001: 3S -414.357179633 Ry :3PP001: 3P* -387.853781636 Ry :3P 001: 3P -319.198806175 Ry :3DD001: 3D* -277.619168895 Ry :3D 001: 3D -263.784535480 Ry :4S 001: 4S -105.608771050 Ry :4PP001: 4P* -93.649077232 Ry :4P 001: 4P -75.650429234 Ry :4DD001: 4D* -56.722324746 Ry :4D 001: 4D -53.425612908 Ry :5S 001: 5S -22.869513995 Ry :5PP001: 5P* -18.193629621 Ry :5P 001: 5P -13.870212339 Ry :4FF001: 4F* -28.542816088 Ry :4F 001: 4F -27.675503646 Ry :5DD001: 5D* -7.037182356 Ry :5D 001: 5D -6.391156647 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.350075214 Ry ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3987.378598 0.000000 7933763.543762 7937750.922360 :RTO002: 2 15.108039 0.000000 304.054697 319.162735 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1186736 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.8749098 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4729668 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 108.93952 1.00056 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1687403 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.8697521 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4807538 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0054907 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0058626 :DIS : CHARGE DISTANCE ( 0.0058626 for atom 2 spin 1) 0.0057386 :BIG check (qbig,qrms,qtot) 0.195D-02 0.406D-02 0.574D-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 15.71196 DISTAN 0.0046035 :CHARG: CLM CHARGE TOTAL 14.89987 DISTAN 0.0015904 :REDuction and DMIX in Broyd: 1.0886 0.2000 :INFO : Dynamic rescale 0.134D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 1.5198 Expected 0.4176 Next 0.2104 All 0.8763 :INFO : Bounds 0.213D+00 0.200D+00 0.475D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.340 RED 1.520 PRED 0.418 NEXT 0.210 :INFO : DMIXM and Projections 0.200D+00 0.210D+00 :DIRP : |BROYD|= 0.213D-01 |PRATT|= 0.676D-02 ANGLE= 5.8 DEGREES :DIRB : |BROYD|= 0.313D-01 |PRATT|= 0.162D-01 ANGLE= 47.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1728401 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.8690201 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4790699 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58063.042489 ------- NpO2.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.19822E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.80455E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5053448E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5053448E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6644657E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6644657E-02 :DEN : DENSITY INTEGRALS = -21444.190865 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.00918 -3.00918 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.71690 -3.00918 -0.70772 v5,v5c,v5x -3.71690 -3.00918 -0.70772 :VZERY:v0,v0c,v0x -0.83123 0.00000 -0.83123 v5,v5c,v5x -0.83123 0.00000 -0.83123 :VZERX:v0,v0c,v0x -0.83123 0.00000 -0.83123 v5,v5c,v5x -0.83123 0.00000 -0.83123 ------- NpO2.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)= -2.6105 E(BOTTOM)= -3.092 E(TOP)= -2.129 LOCAL ORBITAL :E1_0001: E( 1)= -0.5150 E(BOTTOM)= -1.494 E(TOP)= 0.464 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3900 E(BOTTOM)= 0.390 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.435 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5680 E(BOTTOM)= -1.080 E(TOP)= -0.056 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.5590697 -0.6069501 -0.6069501 -0.6069501 -0.5825824 :EIG00006: -0.4744006 0.3607690 0.3607690 0.3607690 0.5721250 :EIG00011: 0.5721250 0.5721250 0.7926227 0.7926227 0.7926227 :EIG00016: 0.8314450 0.8871750 0.8871750 0.8871750 1.0806851 :EIG00021: 1.0872573 1.0872573 1.6157385 1.6157385 1.6157385 :EIG00026: 1.8304510 1.8304510 1.8304510 2.2288930 2.5656435 :EIG00031: 2.5656435 2.6373010 2.6373010 2.6373010 3.0816330 :EIG00036: 3.0816330 3.0816330 3.2181517 3.2181517 3.2181517 :EIG00041: 3.3380056 3.6305534 3.6305534 3.7688326 3.7688326 :EIG00046: 3.7688326 3.7910312 3.7910312 3.7910312 3.8013156 :EIG00051: 3.8013156 3.8955223 4.1203501 4.1275993 4.1275993 :EIG00056: 4.1275993 4.1977831 4.1977831 4.1977831 4.3702893 :EIG00061: 4.3702893 4.3702893 4.5057823 4.5057823 4.5057823 :EIG00066: 4.8098445 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.5590697 -2.5590697 -1.0214114 -1.0214114 -0.5825824 -0.5825824 -0.4744067 -0.4744067 -0.4252620 -0.4252620 -0.4252620 -0.4252620 0.3586556 0.3586556 0.3586556 0.3586556 0.3641649 0.3641649 0.5699605 0.5699605 0.5699605 0.5699605 0.5727145 0.5727145 0.7605697 0.7605697 0.7889231 0.7889231 0.7889231 0.7889231 0.8522820 0.8522820 0.8897139 0.8897139 0.8897139 0.8897139 0.9058360 0.9058360 1.0806851 1.0806851 1.0853271 1.0853271 1.0853271 1.0853271 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.364165 0.561786 1.00000000 :BAN00019: 19 0.471654 0.573096 1.00000000 :BAN00020: 20 0.471654 0.573096 1.00000000 :BAN00021: 21 0.542418 0.604552 1.00000000 :BAN00022: 22 0.542418 0.604552 1.00000000 :BAN00023: 23 0.567624 0.640689 1.00000000 :BAN00024: 24 0.567624 0.640689 1.00000000 :BAN00025: 25 0.724880 0.761333 1.00000000 :BAN00026: 26 0.724880 0.761333 1.00000000 :BAN00027: 27 0.759976 0.788923 0.50000000 :BAN00028: 28 0.759976 0.788923 0.50000000 :BAN00029: 29 0.770256 0.789117 0.00000000 :BAN00030: 30 0.770256 0.789117 0.00000000 :BAN00031: 31 0.797178 0.854563 0.00000000 :BAN00032: 32 0.797178 0.854563 0.00000000 :BAN00033: 33 0.827482 0.889714 0.00000000 Energy to separate low and high energystates: 0.67488 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.26856 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.854617 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0011 5.2500 0.5115 3.0769 0.0000 0.0000 0.0000 0.1116 0.4170 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: 2.0005 -2.4402 5.2466 -0.5799 0.5068 0.4181 0.3244 0.4793 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: 0.0007 0.7760 0.0034 0.7745 0.0046 0.7944 2.7526 0.7710 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.475149 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8575 4.5351 0.0579 0.0174 0.0000 0.0000 0.0000 0.0194 0.0599 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: 1.8539 -0.5125 4.5030 0.4810 0.0492 -0.1187 0.0142 -0.2425 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: 0.0037 0.7825 0.0321 0.7832 0.0087 0.7651 0.0032 0.7755 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.923015 :SUM : SUM OF EIGENVALUES = -5.115172229 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.887827463 Ry :2S 001: 2S -1638.332418773 Ry :2PP001: 2P* -1579.788092590 Ry :2P 001: 2P -1282.696862913 Ry :3S 001: 3S -414.354445134 Ry :3PP001: 3P* -387.851057886 Ry :3P 001: 3P -319.196059617 Ry :3DD001: 3D* -277.616449801 Ry :3D 001: 3D -263.781809638 Ry :4S 001: 4S -105.605883962 Ry :4PP001: 4P* -93.646193096 Ry :4P 001: 4P -75.647535186 Ry :4DD001: 4D* -56.719437394 Ry :4D 001: 4D -53.422724191 Ry :5S 001: 5S -22.866824249 Ry :5PP001: 5P* -18.190973145 Ry :5P 001: 5P -13.867657638 Ry :4FF001: 4F* -28.539938507 Ry :4F 001: 4F -27.672625162 Ry :5DD001: 5D* -7.034743767 Ry :5D 001: 5D -6.388754138 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.349247092 Ry ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3986.965960 0.000000 7933763.404565 7937750.370525 :RTO002: 2 15.109054 0.000000 304.054123 319.163177 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1180663 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.8505583 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4751490 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 108.91892 1.00074 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1728401 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.8690201 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4790699 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0151030 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0030454 :DIS : CHARGE DISTANCE ( 0.0151030 for atom 1 spin 1) 0.0070646 :BIG check (qbig,qrms,qtot) 0.503D-02 0.641D-02 0.706D-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 15.75252 DISTAN 0.0086741 :CHARG: CLM CHARGE TOTAL 14.89986 DISTAN 0.0029546 :REDuction and DMIX in Broyd: 1.0860 0.2000 :INFO : Dynamic rescale 0.139D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 1.8710 Expected 0.2104 Next 0.0465 All 1.8627 :INFO : Bounds 0.107D+00 0.200D+00 0.215D+01 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 1.389 RED 1.871 PRED 0.210 NEXT 0.046 :INFO : DMIXM and Projections 0.107D+00 0.465D-01 :DIRP : |BROYD|= 0.308D-02 |PRATT|= 0.709D-02 ANGLE= 54.5 DEGREES :DIRB : |BROYD|= 0.171D-01 |PRATT|= 0.163D-01 ANGLE= 90.7 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1745170 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.8701839 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4776495 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58063.045804 ------- NpO2.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.19879E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.80466E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5044218E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5044218E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6627572E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6627572E-02 :DEN : DENSITY INTEGRALS = -21444.234872 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.00862 -3.00862 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.71669 -3.00862 -0.70807 v5,v5c,v5x -3.71669 -3.00862 -0.70807 :VZERY:v0,v0c,v0x -0.83135 0.00000 -0.83135 v5,v5c,v5x -0.83135 0.00000 -0.83135 :VZERX:v0,v0c,v0x -0.83135 0.00000 -0.83135 v5,v5c,v5x -0.83135 0.00000 -0.83135 ------- NpO2.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)= -2.6095 E(BOTTOM)= -3.091 E(TOP)= -2.128 LOCAL ORBITAL :E1_0001: E( 1)= -0.5140 E(BOTTOM)= -1.494 E(TOP)= 0.466 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3950 E(BOTTOM)= 0.395 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.435 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5680 E(BOTTOM)= -1.080 E(TOP)= -0.056 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.5582931 -0.6062910 -0.6062910 -0.6062910 -0.5829499 :EIG00006: -0.4748566 0.3605867 0.3605867 0.3605867 0.5721181 :EIG00011: 0.5721181 0.5721181 0.7933708 0.7933708 0.7933708 :EIG00016: 0.8320882 0.8875563 0.8875563 0.8875563 1.0807752 :EIG00021: 1.0876842 1.0876842 1.6158131 1.6158131 1.6158131 :EIG00026: 1.8306493 1.8306493 1.8306493 2.2290547 2.5659229 :EIG00031: 2.5659229 2.6374062 2.6374062 2.6374062 3.0817427 :EIG00036: 3.0817427 3.0817427 3.2179443 3.2179443 3.2179443 :EIG00041: 3.3376040 3.6309584 3.6309584 3.7689847 3.7689847 :EIG00046: 3.7689847 3.7913653 3.7913653 3.7913653 3.8012754 :EIG00051: 3.8012754 3.8957782 4.1206075 4.1276026 4.1276026 :EIG00056: 4.1276026 4.1979977 4.1979977 4.1979977 4.3700774 :EIG00061: 4.3700774 4.3700774 4.5051486 4.5051486 4.5051486 :EIG00066: 4.8092708 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.5582931 -2.5582931 -1.0206992 -1.0206992 -0.5829499 -0.5829499 -0.4748626 -0.4748626 -0.4246334 -0.4246334 -0.4246334 -0.4246334 0.3584780 0.3584780 0.3584780 0.3584780 0.3639749 0.3639749 0.5700142 0.5700142 0.5700142 0.5700142 0.5726329 0.5726329 0.7612805 0.7612805 0.7895863 0.7895863 0.7895863 0.7895863 0.8529586 0.8529586 0.8901238 0.8901238 0.8901238 0.8901238 0.9062912 0.9062912 1.0807752 1.0807752 1.0857535 1.0857535 1.0857535 1.0857535 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.363975 0.561768 1.00000000 :BAN00019: 19 0.471479 0.572998 1.00000000 :BAN00020: 20 0.471479 0.572998 1.00000000 :BAN00021: 21 0.542342 0.604435 1.00000000 :BAN00022: 22 0.542342 0.604435 1.00000000 :BAN00023: 23 0.567642 0.640528 1.00000000 :BAN00024: 24 0.567642 0.640528 1.00000000 :BAN00025: 25 0.725630 0.762020 1.00000000 :BAN00026: 26 0.725630 0.762020 1.00000000 :BAN00027: 27 0.760705 0.789586 0.50000000 :BAN00028: 28 0.760705 0.789586 0.50000000 :BAN00029: 29 0.770982 0.789671 0.00000000 :BAN00030: 30 0.770982 0.789671 0.00000000 :BAN00031: 31 0.797933 0.855213 0.00000000 :BAN00032: 32 0.797933 0.855213 0.00000000 :BAN00033: 33 0.828192 0.890124 0.00000000 Energy to separate low and high energystates: 0.67563 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.26923 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.878535 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0010 5.2497 0.5110 3.1017 0.0000 0.0000 0.0000 0.1115 0.4167 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: 2.0004 -2.4393 5.2464 -0.5793 0.5063 0.4228 0.3186 0.4737 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0007 0.7770 0.0033 0.7766 0.0047 0.8011 2.7831 0.7715 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.478745 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8577 4.5384 0.0581 0.0174 0.0000 0.0000 0.0000 0.0195 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: 1.8540 -0.5129 4.5072 0.4794 0.0492 -0.1177 0.0141 -0.2436 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: 0.0037 0.7832 0.0312 0.7846 0.0089 0.7660 0.0032 0.7760 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.953380 :SUM : SUM OF EIGENVALUES = -5.053177373 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.887646345 Ry :2S 001: 2S -1638.332143458 Ry :2PP001: 2P* -1579.787840542 Ry :2P 001: 2P -1282.696588248 Ry :3S 001: 3S -414.354015327 Ry :3PP001: 3P* -387.850640933 Ry :3P 001: 3P -319.195618519 Ry :3DD001: 3D* -277.616036544 Ry :3D 001: 3D -263.781388369 Ry :4S 001: 4S -105.605294773 Ry :4PP001: 4P* -93.645606186 Ry :4P 001: 4P -75.646920987 Ry :4DD001: 4D* -56.718826621 Ry :4D 001: 4D -53.422105232 Ry :5S 001: 5S -22.866026550 Ry :5PP001: 5P* -18.190167719 Ry :5P 001: 5P -13.866828934 Ry :4FF001: 4F* -28.539324212 Ry :4F 001: 4F -27.672006876 Ry :5DD001: 5D* -7.033903345 Ry :5D 001: 5D -6.387910424 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.350208496 Ry ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3986.640281 0.000000 7933763.785796 7937750.426078 :RTO002: 2 15.113110 0.000000 304.054208 319.167318 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1173209 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.8744758 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4787451 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 108.94929 1.00047 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1745170 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.8701839 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4776495 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0042986 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014264 :DIS : CHARGE DISTANCE ( 0.0042986 for atom 1 spin 1) 0.0023838 :BIG check (qbig,qrms,qtot) 0.143D-02 0.194D-02 0.238D-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 15.75346 DISTAN 0.0026582 :CHARG: CLM CHARGE TOTAL 14.89986 DISTAN 0.0009289 :REDuction and DMIX in Broyd: 1.0952 0.2000 :INFO : Dynamic rescale 0.145D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.3105 Expected 0.0465 Next 0.2363 All 0.3128 :INFO : Bounds 0.215D+00 0.200D+00 0.423D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.449 RED 0.310 PRED 0.046 NEXT 0.236 :INFO : DMIXM and Projections 0.200D+00 0.236D+00 :DIRP : |BROYD|= 0.182D-01 |PRATT|= 0.422D-02 ANGLE= 3.7 DEGREES :DIRB : |BROYD|= 0.242D-01 |PRATT|= 0.959D-02 ANGLE= 32.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1702196 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.8720823 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4788490 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58062.986964 ------- NpO2.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.19799E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.80376E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5055249E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5055249E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6632338E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6632338E-02 :DEN : DENSITY INTEGRALS = -21444.300645 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.00637 -3.00637 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.71417 -3.00637 -0.70780 v5,v5c,v5x -3.71417 -3.00637 -0.70780 :VZERY:v0,v0c,v0x -0.83097 0.00000 -0.83097 v5,v5c,v5x -0.83097 0.00000 -0.83097 :VZERX:v0,v0c,v0x -0.83097 0.00000 -0.83097 v5,v5c,v5x -0.83097 0.00000 -0.83097 ------- NpO2.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)= -2.6095 E(BOTTOM)= -3.091 E(TOP)= -2.128 LOCAL ORBITAL :E1_0001: E( 1)= -0.5140 E(BOTTOM)= -1.494 E(TOP)= 0.466 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3950 E(BOTTOM)= 0.395 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.435 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5680 E(BOTTOM)= -1.080 E(TOP)= -0.056 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.5582700 -0.6065120 -0.6065120 -0.6065120 -0.5832887 :EIG00006: -0.4751471 0.3601578 0.3601578 0.3601578 0.5718906 :EIG00011: 0.5718906 0.5718906 0.7935608 0.7935608 0.7935608 :EIG00016: 0.8323203 0.8876728 0.8876728 0.8876728 1.0800387 :EIG00021: 1.0871074 1.0871074 1.6155121 1.6155121 1.6155121 :EIG00026: 1.8299466 1.8299466 1.8299466 2.2282749 2.5653363 :EIG00031: 2.5653363 2.6367621 2.6367621 2.6367621 3.0812566 :EIG00036: 3.0812566 3.0812566 3.2173419 3.2173419 3.2173419 :EIG00041: 3.3371434 3.6302382 3.6302382 3.7684031 3.7684031 :EIG00046: 3.7684031 3.7906965 3.7906965 3.7906965 3.8006053 :EIG00051: 3.8006053 3.8951838 4.1197880 4.1268033 4.1268033 :EIG00056: 4.1268033 4.1972522 4.1972522 4.1972522 4.3694109 :EIG00061: 4.3694109 4.3694109 4.5044205 4.5044205 4.5044205 :EIG00066: 4.8086355 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.5582700 -2.5582700 -1.0208345 -1.0208345 -0.5832887 -0.5832887 -0.4751530 -0.4751530 -0.4248958 -0.4248958 -0.4248958 -0.4248958 0.3580484 0.3580484 0.3580484 0.3580484 0.3635474 0.3635474 0.5698092 0.5698092 0.5698092 0.5698092 0.5723822 0.5723822 0.7614929 0.7614929 0.7897564 0.7897564 0.7897564 0.7897564 0.8531718 0.8531718 0.8902424 0.8902424 0.8902424 0.8902424 0.9064145 0.9064145 1.0800387 1.0800387 1.0851788 1.0851788 1.0851788 1.0851788 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.363547 0.561553 1.00000000 :BAN00019: 19 0.471141 0.572779 1.00000000 :BAN00020: 20 0.471141 0.572779 1.00000000 :BAN00021: 21 0.542030 0.604210 1.00000000 :BAN00022: 22 0.542030 0.604210 1.00000000 :BAN00023: 23 0.567409 0.640313 1.00000000 :BAN00024: 24 0.567409 0.640313 1.00000000 :BAN00025: 25 0.725795 0.762199 1.00000000 :BAN00026: 26 0.725795 0.762199 1.00000000 :BAN00027: 27 0.760882 0.789756 0.50000000 :BAN00028: 28 0.760882 0.789756 0.50000000 :BAN00029: 29 0.771165 0.789802 0.00000000 :BAN00030: 30 0.771165 0.789802 0.00000000 :BAN00031: 31 0.798055 0.855409 0.00000000 :BAN00032: 32 0.798055 0.855409 0.00000000 :BAN00033: 33 0.828350 0.890242 0.00000000 Energy to separate low and high energystates: 0.67579 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.26938 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.883664 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0010 5.2497 0.5111 3.1067 0.0000 0.0000 0.0000 0.1115 0.4167 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: 2.0003 -2.4394 5.2464 -0.5794 0.5064 0.4181 0.3162 0.4754 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: 0.0007 0.7772 0.0033 0.7752 0.0046 0.7977 2.7905 0.7719 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.478038 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8577 4.5377 0.0581 0.0174 0.0000 0.0000 0.0000 0.0195 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: 1.8540 -0.5132 4.5065 0.4806 0.0493 -0.1192 0.0142 -0.2430 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: 0.0037 0.7838 0.0312 0.7843 0.0088 0.7660 0.0033 0.7765 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.959196 :SUM : SUM OF EIGENVALUES = -5.061514437 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.886786907 Ry :2S 001: 2S -1638.331217239 Ry :2PP001: 2P* -1579.786930611 Ry :2P 001: 2P -1282.695662600 Ry :3S 001: 3S -414.353003926 Ry :3PP001: 3P* -387.849635063 Ry :3P 001: 3P -319.194605163 Ry :3DD001: 3D* -277.615032151 Ry :3D 001: 3D -263.780380640 Ry :4S 001: 4S -105.604293701 Ry :4PP001: 4P* -93.644605752 Ry :4P 001: 4P -75.645930227 Ry :4DD001: 4D* -56.717835796 Ry :4D 001: 4D -53.421117315 Ry :5S 001: 5S -22.865185149 Ry :5PP001: 5P* -18.189349781 Ry :5P 001: 5P -13.866083714 Ry :4FF001: 4F* -28.538327907 Ry :4F 001: 4F -27.671012151 Ry :5DD001: 5D* -7.033250400 Ry :5D 001: 5D -6.387286746 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.350002521 Ry ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3986.189003 0.000000 7933763.635825 7937749.824828 :RTO002: 2 15.111398 0.000000 304.054169 319.165567 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1194223 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.8796024 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4780378 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 108.95510 1.00041 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1702196 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.8720823 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4788490 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0062706 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006259 :DIS : CHARGE DISTANCE ( 0.0062706 for atom 1 spin 1) 0.0025075 :BIG check (qbig,qrms,qtot) 0.209D-02 0.259D-02 0.251D-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 15.71922 DISTAN 0.0024159 :CHARG: CLM CHARGE TOTAL 14.89991 DISTAN 0.0011774 :REDuction and DMIX in Broyd: 1.0948 0.2000 :INFO : Dynamic rescale 0.152D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 1.1029 Expected 0.2363 Next 0.0636 All 1.2012 :INFO : Bounds 0.167D+00 0.200D+00 0.157D+01 0.167D+00 :DIRM : MEMORY 8/8 RESCALE 1.523 RED 1.103 PRED 0.236 NEXT 0.064 :INFO : DMIXM and Projections 0.167D+00 0.636D-01 :DIRP : |BROYD|= 0.315D-02 |PRATT|= 0.336D-02 ANGLE= 11.8 DEGREES :DIRB : |BROYD|= 0.479D-02 |PRATT|= 0.969D-02 ANGLE= 59.7 DEGREES MSEC1 MIXING SCHEME WITH 0.167 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1693658 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.8724664 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4790839 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58062.988559 ------- NpO2.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.19780E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.80357E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5054051E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5054051E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6633923E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6633923E-02 :DEN : DENSITY INTEGRALS = -21444.283341 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.00593 -3.00593 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.71366 -3.00593 -0.70773 v5,v5c,v5x -3.71366 -3.00593 -0.70773 :VZERY:v0,v0c,v0x -0.83089 0.00000 -0.83089 v5,v5c,v5x -0.83089 0.00000 -0.83089 :VZERX:v0,v0c,v0x -0.83089 0.00000 -0.83089 v5,v5c,v5x -0.83089 0.00000 -0.83089 ------- NpO2.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)= -2.6100 E(BOTTOM)= -3.092 E(TOP)= -2.128 LOCAL ORBITAL :E1_0001: E( 1)= -0.5140 E(BOTTOM)= -1.494 E(TOP)= 0.466 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3950 E(BOTTOM)= 0.395 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.435 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5680 E(BOTTOM)= -1.080 E(TOP)= -0.056 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.5583797 -0.6066398 -0.6066398 -0.6066398 -0.5834396 :EIG00006: -0.4752933 0.3600015 0.3600015 0.3600015 0.5717456 :EIG00011: 0.5717456 0.5717456 0.7934572 0.7934572 0.7934572 :EIG00016: 0.8322284 0.8875515 0.8875515 0.8875515 1.0798492 :EIG00021: 1.0869419 1.0869419 1.6153664 1.6153664 1.6153664 :EIG00026: 1.8297525 1.8297525 1.8297525 2.2280940 2.5651632 :EIG00031: 2.5651632 2.6365762 2.6365762 2.6365762 3.0810851 :EIG00036: 3.0810851 3.0810851 3.2171547 3.2171547 3.2171547 :EIG00041: 3.3369676 3.6300495 3.6300495 3.7682244 3.7682244 :EIG00046: 3.7682244 3.7905257 3.7905257 3.7905257 3.8004228 :EIG00051: 3.8004228 3.8950116 4.1196113 4.1266035 4.1266035 :EIG00056: 4.1266035 4.1970623 4.1970623 4.1970623 4.3692200 :EIG00061: 4.3692200 4.3692200 4.5042062 4.5042062 4.5042062 :EIG00066: 4.8084345 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.5583797 -2.5583797 -1.0209551 -1.0209551 -0.5834396 -0.5834396 -0.4752993 -0.4752993 -0.4250271 -0.4250271 -0.4250271 -0.4250271 0.3578922 0.3578922 0.3578922 0.3578922 0.3633910 0.3633910 0.5696656 0.5696656 0.5696656 0.5696656 0.5722359 0.5722359 0.7613920 0.7613920 0.7896496 0.7896496 0.7896496 0.7896496 0.8530772 0.8530772 0.8901229 0.8901229 0.8901229 0.8901229 0.9062943 0.9062943 1.0798492 1.0798492 1.0850134 1.0850134 1.0850134 1.0850134 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.363391 0.561414 1.00000000 :BAN00019: 19 0.470992 0.572641 1.00000000 :BAN00020: 20 0.470992 0.572641 1.00000000 :BAN00021: 21 0.541879 0.604066 1.00000000 :BAN00022: 22 0.541879 0.604066 1.00000000 :BAN00023: 23 0.567264 0.640170 1.00000000 :BAN00024: 24 0.567264 0.640170 1.00000000 :BAN00025: 25 0.725683 0.762095 1.00000000 :BAN00026: 26 0.725683 0.762095 1.00000000 :BAN00027: 27 0.760768 0.789650 0.50000000 :BAN00028: 28 0.760768 0.789650 0.50000000 :BAN00029: 29 0.771049 0.789691 0.00000000 :BAN00030: 30 0.771049 0.789691 0.00000000 :BAN00031: 31 0.797942 0.855311 0.00000000 :BAN00032: 32 0.797942 0.855311 0.00000000 :BAN00033: 33 0.828241 0.890123 0.00000000 Energy to separate low and high energystates: 0.67568 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.26927 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.857332 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0010 5.2490 0.5107 3.0815 0.0000 0.0000 0.0000 0.1114 0.4164 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: 2.0003 -2.4396 5.2457 -0.5798 0.5061 0.4213 0.3186 0.4738 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: 0.0007 0.7774 0.0033 0.7751 0.0046 0.7973 2.7629 0.7717 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.470454 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8576 4.5303 0.0580 0.0174 0.0000 0.0000 0.0000 0.0194 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: 1.8539 -0.5134 4.4988 0.4796 0.0492 -0.1187 0.0142 -0.2437 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: 0.0037 0.7840 0.0315 0.7840 0.0088 0.7658 0.0032 0.7764 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.914786 :SUM : SUM OF EIGENVALUES = -5.131560331 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.887009476 Ry :2S 001: 2S -1638.331428986 Ry :2PP001: 2P* -1579.787145133 Ry :2P 001: 2P -1282.695874418 Ry :3S 001: 3S -414.353197322 Ry :3PP001: 3P* -387.849829847 Ry :3P 001: 3P -319.194797374 Ry :3DD001: 3D* -277.615227370 Ry :3D 001: 3D -263.780574947 Ry :4S 001: 4S -105.604466262 Ry :4PP001: 4P* -93.644778535 Ry :4P 001: 4P -75.646097675 Ry :4DD001: 4D* -56.718003633 Ry :4D 001: 4D -53.421283489 Ry :5S 001: 5S -22.865304394 Ry :5PP001: 5P* -18.189466057 Ry :5P 001: 5P -13.866191328 Ry :4FF001: 4F* -28.538495000 Ry :4F 001: 4F -27.671178476 Ry :5DD001: 5D* -7.033352600 Ry :5D 001: 5D -6.387387412 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.350142517 Ry ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3986.059088 0.000000 7933763.709378 7937749.768466 :RTO002: 2 15.110130 0.000000 304.054182 319.164311 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1165116 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.8532698 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4704543 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 108.91069 1.00082 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1693658 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.8724664 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4790839 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0149346 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0065797 :DIS : CHARGE DISTANCE ( 0.0149346 for atom 1 spin 1) 0.0093647 :BIG check (qbig,qrms,qtot) 0.498D-02 0.718D-02 0.936D-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 15.71447 DISTAN 0.0137784 :CHARG: CLM CHARGE TOTAL 14.89991 DISTAN 0.0030402 :REDuction and DMIX in Broyd: 1.0814 0.2000 :INFO : Dynamic rescale 0.154D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 4.4269 Expected 0.0636 Next 0.0199 All 3.1375 :INFO : Bounds 0.833D-01 0.200D+00 0.502D+01 0.833D-01 :DIRM : MEMORY 8/8 RESCALE 1.542 RED 4.427 PRED 0.064 NEXT 0.020 :INFO : DMIXM and Projections 0.833D-01 0.199D-01 :DIRP : |BROYD|= 0.466D-03 |PRATT|= 0.970D-02 ANGLE= 130.5 DEGREES :DIRB : |BROYD|= 0.225D-02 |PRATT|= 0.152D-01 ANGLE= 116.2 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1693182 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.8727317 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4789751 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58063.054774 ------- NpO2.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.19782E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.80354E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5053124E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5053124E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6633336E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6633336E-02 :DEN : DENSITY INTEGRALS = -21444.298581 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.00578 -3.00578 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.71354 -3.00578 -0.70777 v5,v5c,v5x -3.71354 -3.00578 -0.70777 :VZERY:v0,v0c,v0x -0.83089 0.00000 -0.83089 v5,v5c,v5x -0.83089 0.00000 -0.83089 :VZERX:v0,v0c,v0x -0.83089 0.00000 -0.83089 v5,v5c,v5x -0.83089 0.00000 -0.83089 ------- NpO2.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)= -2.6100 E(BOTTOM)= -3.092 E(TOP)= -2.128 LOCAL ORBITAL :E1_0001: E( 1)= -0.5140 E(BOTTOM)= -1.494 E(TOP)= 0.466 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3950 E(BOTTOM)= 0.395 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.435 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5680 E(BOTTOM)= -1.080 E(TOP)= -0.056 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.5582796 -0.6065683 -0.6065683 -0.6065683 -0.5834816 :EIG00006: -0.4753417 0.3599733 0.3599733 0.3599733 0.5717474 :EIG00011: 0.5717474 0.5717474 0.7935689 0.7935689 0.7935689 :EIG00016: 0.8323347 0.8876189 0.8876189 0.8876189 1.0798274 :EIG00021: 1.0869652 1.0869652 1.6153748 1.6153748 1.6153748 :EIG00026: 1.8297497 1.8297497 1.8297497 2.2280760 2.5651722 :EIG00031: 2.5651722 2.6365654 2.6365654 2.6365654 3.0810949 :EIG00036: 3.0810949 3.0810949 3.2171724 3.2171724 3.2171724 :EIG00041: 3.3369633 3.6300605 3.6300605 3.7682225 3.7682225 :EIG00046: 3.7682225 3.7905343 3.7905343 3.7905343 3.8003925 :EIG00051: 3.8003925 3.8950175 4.1196008 4.1265804 4.1265804 :EIG00056: 4.1265804 4.1970542 4.1970542 4.1970542 4.3692308 :EIG00061: 4.3692308 4.3692308 4.5042202 4.5042202 4.5042202 :EIG00066: 4.8084446 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.5582796 -2.5582796 -1.0208723 -1.0208723 -0.5834816 -0.5834816 -0.4753476 -0.4753476 -0.4249616 -0.4249616 -0.4249615 -0.4249615 0.3578645 0.3578645 0.3578645 0.3578645 0.3633622 0.3633622 0.5696752 0.5696752 0.5696752 0.5696752 0.5722285 0.5722285 0.7615039 0.7615039 0.7897519 0.7897519 0.7897519 0.7897519 0.8531837 0.8531837 0.8901933 0.8901933 0.8901933 0.8901933 0.9063681 0.9063681 1.0798274 1.0798274 1.0850367 1.0850367 1.0850367 1.0850367 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.363362 0.561417 1.00000000 :BAN00019: 19 0.470971 0.572636 1.00000000 :BAN00020: 20 0.470971 0.572636 1.00000000 :BAN00021: 21 0.541869 0.604058 1.00000000 :BAN00022: 22 0.541869 0.604058 1.00000000 :BAN00023: 23 0.567268 0.640157 1.00000000 :BAN00024: 24 0.567268 0.640157 1.00000000 :BAN00025: 25 0.725792 0.762201 1.00000000 :BAN00026: 26 0.725792 0.762201 1.00000000 :BAN00027: 27 0.760876 0.789752 0.50000000 :BAN00028: 28 0.760876 0.789752 0.50000000 :BAN00029: 29 0.771157 0.789779 0.00000000 :BAN00030: 30 0.771157 0.789779 0.00000000 :BAN00031: 31 0.798046 0.855414 0.00000000 :BAN00032: 32 0.798046 0.855414 0.00000000 :BAN00033: 33 0.828344 0.890193 0.00000000 Energy to separate low and high energystates: 0.67579 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.26937 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.881347 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0010 5.2494 0.5108 3.1050 0.0000 0.0000 0.0000 0.1114 0.4166 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: 2.0003 -2.4393 5.2461 -0.5797 0.5062 0.4177 0.3184 0.4764 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: 0.0007 0.7769 0.0033 0.7756 0.0047 0.7985 2.7866 0.7718 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.474223 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8577 4.5339 0.0581 0.0174 0.0000 0.0000 0.0000 0.0195 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: 1.8540 -0.5134 4.5022 0.4798 0.0493 -0.1191 0.0142 -0.2438 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: 0.0037 0.7830 0.0317 0.7844 0.0088 0.7661 0.0033 0.7763 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.948429 :SUM : SUM OF EIGENVALUES = -5.082773516 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.886780712 Ry :2S 001: 2S -1638.331194908 Ry :2PP001: 2P* -1579.786911955 Ry :2P 001: 2P -1282.695640410 Ry :3S 001: 3S -414.352970462 Ry :3PP001: 3P* -387.849601712 Ry :3P 001: 3P -319.194572813 Ry :3DD001: 3D* -277.614998511 Ry :3D 001: 3D -263.780346925 Ry :4S 001: 4S -105.604279178 Ry :4PP001: 4P* -93.644590969 Ry :4P 001: 4P -75.645916466 Ry :4DD001: 4D* -56.717821064 Ry :4D 001: 4D -53.421102579 Ry :5S 001: 5S -22.865145168 Ry :5PP001: 5P* -18.189308173 Ry :5P 001: 5P -13.866037687 Ry :4FF001: 4F* -28.538309741 Ry :4F 001: 4F -27.670994105 Ry :5DD001: 5D* -7.033204481 Ry :5D 001: 5D -6.387241105 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.350182515 Ry ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3986.007820 0.000000 7933763.663796 7937749.671616 :RTO002: 2 15.111257 0.000000 304.054145 319.165402 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1186011 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.8772846 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4742234 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 108.94433 1.00051 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1693182 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.8727317 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4789751 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040810 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0036375 :DIS : CHARGE DISTANCE ( 0.0040810 for atom 1 spin 1) 0.0037853 :BIG check (qbig,qrms,qtot) 0.136D-02 0.268D-02 0.379D-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 15.71355 DISTAN 0.0018411 :CHARG: CLM CHARGE TOTAL 14.89992 DISTAN 0.0010711 :REDuction and DMIX in Broyd: 1.0925 0.2000 :INFO : Dynamic rescale 0.165D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.2664 Expected 0.0199 Next 0.0666 All 0.2786 :INFO : Bounds 0.167D+00 0.200D+00 0.150D+01 0.167D+00 :DIRM : MEMORY 8/8 RESCALE 1.647 RED 0.266 PRED 0.020 NEXT 0.067 :INFO : DMIXM and Projections 0.167D+00 0.666D-01 :DIRP : |BROYD|= 0.458D-02 |PRATT|= 0.277D-02 ANGLE= 173.6 DEGREES :DIRB : |BROYD|= 0.686D-02 |PRATT|= 0.872D-02 ANGLE= 138.9 DEGREES MSEC1 MIXING SCHEME WITH 0.167 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1684095 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.8724303 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4795801 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58063.006372 ------- NpO2.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.19751E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.80338E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5054168E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5054168E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6634712E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6634712E-02 :DEN : DENSITY INTEGRALS = -21444.242961 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.00560 -3.00560 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.71325 -3.00560 -0.70765 v5,v5c,v5x -3.71325 -3.00560 -0.70765 :VZERY:v0,v0c,v0x -0.83080 0.00000 -0.83080 v5,v5c,v5x -0.83080 0.00000 -0.83080 :VZERX:v0,v0c,v0x -0.83080 0.00000 -0.83080 v5,v5c,v5x -0.83080 0.00000 -0.83080 ------- NpO2.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)= -2.6100 E(BOTTOM)= -3.092 E(TOP)= -2.128 LOCAL ORBITAL :E1_0001: E( 1)= -0.5150 E(BOTTOM)= -1.494 E(TOP)= 0.464 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3900 E(BOTTOM)= 0.390 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.435 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5680 E(BOTTOM)= -1.080 E(TOP)= -0.056 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.5587403 -0.6069635 -0.6069635 -0.6069635 -0.5834946 :EIG00006: -0.4753262 0.3598975 0.3598975 0.3598975 0.5715946 :EIG00011: 0.5715946 0.5715946 0.7931012 0.7931012 0.7931012 :EIG00016: 0.8318936 0.8873120 0.8873120 0.8873120 1.0796520 :EIG00021: 1.0866814 1.0866814 1.6151855 1.6151855 1.6151855 :EIG00026: 1.8295703 1.8295703 1.8295703 2.2278564 2.5649383 :EIG00031: 2.5649383 2.6363848 2.6363848 2.6363848 3.0809442 :EIG00036: 3.0809442 3.0809442 3.2174430 3.2174430 3.2174430 :EIG00041: 3.3372200 3.6297750 3.6297750 3.7680205 3.7680205 :EIG00046: 3.7680205 3.7902906 3.7902906 3.7902906 3.8002742 :EIG00051: 3.8002742 3.8947776 4.1193546 4.1265096 4.1265096 :EIG00056: 4.1265096 4.1968429 4.1968429 4.1968429 4.3694933 :EIG00061: 4.3694933 4.3694933 4.5049114 4.5049114 4.5049114 :EIG00066: 4.8090280 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.5587403 -2.5587403 -1.0212934 -1.0212934 -0.5834946 -0.5834946 -0.4753322 -0.4753322 -0.4253424 -0.4253424 -0.4253424 -0.4253424 0.3577869 0.3577869 0.3577869 0.3577869 0.3632890 0.3632890 0.5695001 0.5695001 0.5695001 0.5695001 0.5721038 0.5721038 0.7610567 0.7610567 0.7893231 0.7893231 0.7893231 0.7893231 0.8527263 0.8527263 0.8898714 0.8898714 0.8898714 0.8898714 0.9060257 0.9060257 1.0796520 1.0796520 1.0847530 1.0847530 1.0847530 1.0847530 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.363289 0.561263 1.00000000 :BAN00019: 19 0.470883 0.572508 1.00000000 :BAN00020: 20 0.470883 0.572508 1.00000000 :BAN00021: 21 0.541747 0.603945 1.00000000 :BAN00022: 22 0.541747 0.603945 1.00000000 :BAN00023: 23 0.567108 0.640062 1.00000000 :BAN00024: 24 0.567108 0.640062 1.00000000 :BAN00025: 25 0.725342 0.761764 1.00000000 :BAN00026: 26 0.725342 0.761764 1.00000000 :BAN00027: 27 0.760437 0.789323 0.50000000 :BAN00028: 28 0.760437 0.789323 0.50000000 :BAN00029: 29 0.770722 0.789396 0.00000000 :BAN00030: 30 0.770722 0.789396 0.00000000 :BAN00031: 31 0.797580 0.854970 0.00000000 :BAN00032: 32 0.797580 0.854970 0.00000000 :BAN00033: 33 0.827892 0.889871 0.00000000 Energy to separate low and high energystates: 0.67534 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.26895 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.864260 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0010 5.2492 0.5110 3.0878 0.0000 0.0000 0.0000 0.1115 0.4167 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: 2.0004 -2.4398 5.2459 -0.5800 0.5064 0.4169 0.3181 0.4773 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: 0.0007 0.7766 0.0033 0.7752 0.0046 0.7974 2.7697 0.7714 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.471678 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8576 4.5315 0.0580 0.0174 0.0000 0.0000 0.0000 0.0194 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: 1.8539 -0.5134 4.5001 0.4800 0.0493 -0.1193 0.0142 -0.2437 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: 0.0037 0.7828 0.0314 0.7840 0.0087 0.7656 0.0032 0.7759 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.925403 :SUM : SUM OF EIGENVALUES = -5.127088447 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.887446944 Ry :2S 001: 2S -1638.331877280 Ry :2PP001: 2P* -1579.787590740 Ry :2P 001: 2P -1282.696322640 Ry :3S 001: 3S -414.353660343 Ry :3PP001: 3P* -387.850291919 Ry :3P 001: 3P -319.195260826 Ry :3DD001: 3D* -277.615689173 Ry :3D 001: 3D -263.781037348 Ry :4S 001: 4S -105.604931538 Ry :4PP001: 4P* -93.645243695 Ry :4P 001: 4P -75.646562730 Ry :4DD001: 4D* -56.718468616 Ry :4D 001: 4D -53.421748454 Ry :5S 001: 5S -22.865760684 Ry :5PP001: 5P* -18.189920033 Ry :5P 001: 5P -13.866638032 Ry :4FF001: 4F* -28.538960876 Ry :4F 001: 4F -27.671644305 Ry :5DD001: 5D* -7.033789160 Ry :5D 001: 5D -6.387820745 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.350065194 Ry ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3986.275083 0.000000 7933763.712999 7937749.988082 :RTO002: 2 15.109795 0.000000 304.054220 319.164016 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1177521 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.8601988 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4716782 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 108.92131 1.00072 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1684095 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.8724303 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4795801 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0095241 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0060466 :DIS : CHARGE DISTANCE ( 0.0095241 for atom 1 spin 1) 0.0072057 :BIG check (qbig,qrms,qtot) 0.317D-02 0.523D-02 0.721D-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 15.70712 DISTAN 0.0106344 :CHARG: CLM CHARGE TOTAL 14.89992 DISTAN 0.0021434 :REDuction and DMIX in Broyd: 1.0857 0.2000 :INFO : Dynamic rescale 0.167D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 4.3224 Expected 0.0666 Next 0.0267 All 2.6508 :INFO : Bounds 0.833D-01 0.200D+00 0.375D+01 0.833D-01 :DIRM : MEMORY 8/8 RESCALE 1.666 RED 4.322 PRED 0.067 NEXT 0.027 :INFO : DMIXM and Projections 0.833D-01 0.267D-01 :DIRP : |BROYD|= 0.149D-02 |PRATT|= 0.809D-02 ANGLE= 30.4 DEGREES :DIRB : |BROYD|= 0.278D-02 |PRATT|= 0.116D-01 ANGLE= 60.2 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1684855 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.8725657 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4794744 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58063.045240 ------- NpO2.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.19754E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.80337E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5052203E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5052203E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6633556E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6633556E-02 :DEN : DENSITY INTEGRALS = -21444.231277 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.00557 -3.00557 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.71326 -3.00557 -0.70769 v5,v5c,v5x -3.71326 -3.00557 -0.70769 :VZERY:v0,v0c,v0x -0.83081 0.00000 -0.83081 v5,v5c,v5x -0.83081 0.00000 -0.83081 :VZERX:v0,v0c,v0x -0.83081 0.00000 -0.83081 v5,v5c,v5x -0.83081 0.00000 -0.83081 ------- NpO2.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)= -2.6100 E(BOTTOM)= -3.092 E(TOP)= -2.128 LOCAL ORBITAL :E1_0001: E( 1)= -0.5150 E(BOTTOM)= -1.494 E(TOP)= 0.464 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3900 E(BOTTOM)= 0.390 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.435 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5680 E(BOTTOM)= -1.080 E(TOP)= -0.056 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.5587308 -0.6069494 -0.6069494 -0.6069494 -0.5835561 :EIG00006: -0.4753960 0.3598548 0.3598548 0.3598548 0.5715519 :EIG00011: 0.5715519 0.5715519 0.7930977 0.7930977 0.7930977 :EIG00016: 0.8318850 0.8872803 0.8872803 0.8872803 1.0796373 :EIG00021: 1.0866919 1.0866919 1.6151574 1.6151574 1.6151574 :EIG00026: 1.8295615 1.8295615 1.8295615 2.2278533 2.5649344 :EIG00031: 2.5649344 2.6363666 2.6363666 2.6363666 3.0809270 :EIG00036: 3.0809270 3.0809270 3.2174389 3.2174389 3.2174389 :EIG00041: 3.3371863 3.6297825 3.6297825 3.7680037 3.7680037 :EIG00046: 3.7680037 3.7903000 3.7903000 3.7903000 3.8002477 :EIG00051: 3.8002477 3.8947732 4.1193669 4.1264980 4.1264980 :EIG00056: 4.1264980 4.1968382 4.1968382 4.1968382 4.3694912 :EIG00061: 4.3694912 4.3694912 4.5049079 4.5049079 4.5049079 :EIG00066: 4.8090139 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.5587308 -2.5587308 -1.0212795 -1.0212795 -0.5835561 -0.5835561 -0.4754020 -0.4754020 -0.4253285 -0.4253285 -0.4253285 -0.4253285 0.3577446 0.3577446 0.3577446 0.3577446 0.3632456 0.3632456 0.5694606 0.5694606 0.5694606 0.5694606 0.5720572 0.5720572 0.7610513 0.7610513 0.7893143 0.7893143 0.7893143 0.7893143 0.8527194 0.8527194 0.8898423 0.8898423 0.8898423 0.8898423 0.9059983 0.9059983 1.0796373 1.0796373 1.0847634 1.0847634 1.0847634 1.0847634 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.363246 0.561222 1.00000000 :BAN00019: 19 0.470837 0.572462 1.00000000 :BAN00020: 20 0.470837 0.572462 1.00000000 :BAN00021: 21 0.541704 0.603896 1.00000000 :BAN00022: 22 0.541704 0.603896 1.00000000 :BAN00023: 23 0.567068 0.640008 1.00000000 :BAN00024: 24 0.567068 0.640008 1.00000000 :BAN00025: 25 0.725337 0.761758 1.00000000 :BAN00026: 26 0.725337 0.761758 1.00000000 :BAN00027: 27 0.760429 0.789314 0.50000000 :BAN00028: 28 0.760429 0.789314 0.50000000 :BAN00029: 29 0.770712 0.789381 0.00000000 :BAN00030: 30 0.770712 0.789381 0.00000000 :BAN00031: 31 0.797577 0.854962 0.00000000 :BAN00032: 32 0.797577 0.854962 0.00000000 :BAN00033: 33 0.827885 0.889842 0.00000000 Energy to separate low and high energystates: 0.67534 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.26894 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.864095 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0010 5.2493 0.5109 3.0878 0.0000 0.0000 0.0000 0.1115 0.4166 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: 2.0004 -2.4398 5.2460 -0.5800 0.5063 0.4170 0.3180 0.4768 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: 0.0007 0.7766 0.0033 0.7751 0.0046 0.7973 2.7698 0.7714 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.472157 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8577 4.5320 0.0580 0.0174 0.0000 0.0000 0.0000 0.0194 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: 1.8539 -0.5135 4.5006 0.4800 0.0492 -0.1195 0.0142 -0.2438 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: 0.0037 0.7828 0.0314 0.7840 0.0087 0.7656 0.0032 0.7759 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.925942 :SUM : SUM OF EIGENVALUES = -5.127724094 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.887650896 Ry :2S 001: 2S -1638.332075826 Ry :2PP001: 2P* -1579.787790684 Ry :2P 001: 2P -1282.696521166 Ry :3S 001: 3S -414.353841983 Ry :3PP001: 3P* -387.850475430 Ry :3P 001: 3P -319.195439959 Ry :3DD001: 3D* -277.615873312 Ry :3D 001: 3D -263.781220289 Ry :4S 001: 4S -105.605069375 Ry :4PP001: 4P* -93.645382021 Ry :4P 001: 4P -75.646692581 Ry :4DD001: 4D* -56.718599620 Ry :4D 001: 4D -53.421877029 Ry :5S 001: 5S -22.865833707 Ry :5PP001: 5P* -18.189988759 Ry :5P 001: 5P -13.866693695 Ry :4FF001: 4F* -28.539093238 Ry :4F 001: 4F -27.671775440 Ry :5DD001: 5D* -7.033832189 Ry :5D 001: 5D -6.387859882 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.350184031 Ry ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3986.273593 0.000000 7933763.810410 7937750.084003 :RTO002: 2 15.110169 0.000000 304.054175 319.164344 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1175001 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.8600335 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4721565 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 108.92185 1.00072 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1684855 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.8725657 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4794744 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0096712 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0055538 :DIS : CHARGE DISTANCE ( 0.0096712 for atom 1 spin 1) 0.0069263 :BIG check (qbig,qrms,qtot) 0.322D-02 0.509D-02 0.693D-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 15.70973 DISTAN 0.0103213 :CHARG: CLM CHARGE TOTAL 14.89991 DISTAN 0.0020860 :REDuction and DMIX in Broyd: 1.0862 0.2000 :INFO : Dynamic rescale 0.166D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 0.9719 Expected 0.0267 Next 0.0373 All 0.9719 :INFO : Bounds 0.857D-01 0.200D+00 0.268D+01 0.857D-01 :DIRM : MEMORY 8/8 RESCALE 1.664 RED 0.972 PRED 0.027 NEXT 0.037 :INFO : DMIXM and Projections 0.857D-01 0.373D-01 :DIRP : |BROYD|= 0.178D-01 |PRATT|= 0.806D-02 ANGLE= 2.0 DEGREES :DIRB : |BROYD|= 0.213D-01 |PRATT|= 0.116D-01 ANGLE= 28.1 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1723658 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.8710326 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4783008 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58063.045071 ------- NpO2.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.19837E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.80422E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5052441E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5052441E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6630735E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6630735E-02 :DEN : DENSITY INTEGRALS = -21444.267325 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.00756 -3.00756 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.71546 -3.00756 -0.70791 v5,v5c,v5x -3.71546 -3.00756 -0.70791 :VZERY:v0,v0c,v0x -0.83116 0.00000 -0.83116 v5,v5c,v5x -0.83116 0.00000 -0.83116 :VZERX:v0,v0c,v0x -0.83116 0.00000 -0.83116 v5,v5c,v5x -0.83116 0.00000 -0.83116 ------- NpO2.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)= -2.6095 E(BOTTOM)= -3.091 E(TOP)= -2.128 LOCAL ORBITAL :E1_0001: E( 1)= -0.5140 E(BOTTOM)= -1.494 E(TOP)= 0.466 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3950 E(BOTTOM)= 0.395 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.435 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5680 E(BOTTOM)= -1.080 E(TOP)= -0.056 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.5582898 -0.6064090 -0.6064090 -0.6064090 -0.5831191 :EIG00006: -0.4750018 0.3603716 0.3603716 0.3603716 0.5720017 :EIG00011: 0.5720017 0.5720017 0.7934629 0.7934629 0.7934629 :EIG00016: 0.8322079 0.8876106 0.8876106 0.8876106 1.0804120 :EIG00021: 1.0873927 1.0873927 1.6156585 1.6156585 1.6156585 :EIG00026: 1.8302992 1.8302992 1.8302992 2.2286780 2.5656279 :EIG00031: 2.5656279 2.6370835 2.6370835 2.6370835 3.0814976 :EIG00036: 3.0814976 3.0814976 3.2176426 3.2176426 3.2176426 :EIG00041: 3.3373721 3.6305985 3.6305985 3.7686931 3.7686931 :EIG00046: 3.7686931 3.7910281 3.7910281 3.7910281 3.8009435 :EIG00051: 3.8009435 3.8954840 4.1202097 4.1272088 4.1272088 :EIG00056: 4.1272088 4.1976260 4.1976260 4.1976260 4.3697437 :EIG00061: 4.3697437 4.3697437 4.5047931 4.5047931 4.5047931 :EIG00066: 4.8089557 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.5582898 -2.5582898 -1.0207752 -1.0207752 -0.5831191 -0.5831191 -0.4750078 -0.4750078 -0.4247715 -0.4247715 -0.4247715 -0.4247715 0.3582626 0.3582626 0.3582626 0.3582626 0.3637605 0.3637605 0.5699088 0.5699088 0.5699088 0.5699088 0.5725051 0.5725051 0.7613855 0.7613855 0.7896686 0.7896686 0.7896686 0.7896686 0.8530672 0.8530672 0.8901793 0.8901793 0.8901793 0.8901793 0.9063486 0.9063486 1.0804120 1.0804120 1.0854630 1.0854630 1.0854630 1.0854630 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.363761 0.561659 1.00000000 :BAN00019: 19 0.471309 0.572888 1.00000000 :BAN00020: 20 0.471309 0.572888 1.00000000 :BAN00021: 21 0.542184 0.604320 1.00000000 :BAN00022: 22 0.542184 0.604320 1.00000000 :BAN00023: 23 0.567523 0.640418 1.00000000 :BAN00024: 24 0.567523 0.640418 1.00000000 :BAN00025: 25 0.725709 0.762108 1.00000000 :BAN00026: 26 0.725709 0.762108 1.00000000 :BAN00027: 27 0.760789 0.789669 0.50000000 :BAN00028: 28 0.760789 0.789669 0.50000000 :BAN00029: 29 0.771069 0.789734 0.00000000 :BAN00030: 30 0.771069 0.789734 0.00000000 :BAN00031: 31 0.797991 0.855313 0.00000000 :BAN00032: 32 0.797991 0.855313 0.00000000 :BAN00033: 33 0.828268 0.890179 0.00000000 Energy to separate low and high energystates: 0.67571 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.26930 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.880136 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0010 5.2495 0.5108 3.1037 0.0000 0.0000 0.0000 0.1114 0.4166 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: 2.0003 -2.4395 5.2461 -0.5793 0.5062 0.4162 0.3190 0.4784 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: 0.0007 0.7769 0.0033 0.7754 0.0046 0.7976 2.7847 0.7717 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.474939 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8577 4.5346 0.0580 0.0174 0.0000 0.0000 0.0000 0.0194 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: 1.8540 -0.5131 4.5029 0.4807 0.0492 -0.1195 0.0142 -0.2431 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: 0.0037 0.7830 0.0317 0.7842 0.0088 0.7660 0.0032 0.7762 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.947689 :SUM : SUM OF EIGENVALUES = -5.072255658 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.887242556 Ry :2S 001: 2S -1638.331708493 Ry :2PP001: 2P* -1579.787413524 Ry :2P 001: 2P -1282.696153534 Ry :3S 001: 3S -414.353529991 Ry :3PP001: 3P* -387.850159427 Ry :3P 001: 3P -319.195130506 Ry :3DD001: 3D* -277.615556364 Ry :3D 001: 3D -263.780905821 Ry :4S 001: 4S -105.604786566 Ry :4PP001: 4P* -93.645098679 Ry :4P 001: 4P -75.646414219 Ry :4DD001: 4D* -56.718320878 Ry :4D 001: 4D -53.421599925 Ry :5S 001: 5S -22.865590877 Ry :5PP001: 5P* -18.189744689 Ry :5P 001: 5P -13.866445091 Ry :4FF001: 4F* -28.538817711 Ry :4F 001: 4F -27.671500626 Ry :5DD001: 5D* -7.033569112 Ry :5D 001: 5D -6.387591883 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.350150332 Ry ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3986.383618 0.000000 7933763.727713 7937750.111330 :RTO002: 2 15.112475 0.000000 304.054256 319.166731 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1176405 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.8760762 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4749388 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 108.94359 1.00052 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1723658 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.8710326 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4783008 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0044896 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0025310 :DIS : CHARGE DISTANCE ( 0.0044896 for atom 1 spin 1) 0.0031839 :BIG check (qbig,qrms,qtot) 0.150D-02 0.234D-02 0.318D-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 15.73721 DISTAN 0.0005625 :CHARG: CLM CHARGE TOTAL 14.89988 DISTAN 0.0009971 :REDuction and DMIX in Broyd: 1.0937 0.2000 :INFO : Dynamic rescale 0.168D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.3402 Expected 0.0373 Next 0.0901 All 0.3426 :INFO : Bounds 0.171D+00 0.200D+00 0.111D+01 0.171D+00 :DIRM : MEMORY 8/8 RESCALE 1.685 RED 0.340 PRED 0.037 NEXT 0.090 :INFO : DMIXM and Projections 0.171D+00 0.901D-01 :DIRP : |BROYD|= 0.128D-01 |PRATT|= 0.890D-03 ANGLE= 144.5 DEGREES :DIRB : |BROYD|= 0.147D-01 |PRATT|= 0.797D-02 ANGLE= 104.6 DEGREES MSEC1 MIXING SCHEME WITH 0.171 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1699464 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.8713005 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4793765 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58063.002587 ------- NpO2.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.19776E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.80375E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5056177E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5056177E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6634727E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6634727E-02 :DEN : DENSITY INTEGRALS = -21444.225709 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.00662 -3.00662 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.71434 -3.00662 -0.70771 v5,v5c,v5x -3.71434 -3.00662 -0.70771 :VZERY:v0,v0c,v0x -0.83094 0.00000 -0.83094 v5,v5c,v5x -0.83094 0.00000 -0.83094 :VZERX:v0,v0c,v0x -0.83094 0.00000 -0.83094 v5,v5c,v5x -0.83094 0.00000 -0.83094 ------- NpO2.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)= -2.6100 E(BOTTOM)= -3.092 E(TOP)= -2.128 LOCAL ORBITAL :E1_0001: E( 1)= -0.5150 E(BOTTOM)= -1.494 E(TOP)= 0.464 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3900 E(BOTTOM)= 0.390 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.435 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5680 E(BOTTOM)= -1.080 E(TOP)= -0.056 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.5588362 -0.6069508 -0.6069508 -0.6069508 -0.5831928 :EIG00006: -0.4750204 0.3601844 0.3601844 0.3601844 0.5717807 :EIG00011: 0.5717807 0.5717807 0.7929500 0.7929500 0.7929500 :EIG00016: 0.8317373 0.8872887 0.8872887 0.8872887 1.0799855 :EIG00021: 1.0868766 1.0868766 1.6153672 1.6153672 1.6153672 :EIG00026: 1.8298668 1.8298668 1.8298668 2.2281680 2.5651778 :EIG00031: 2.5651778 2.6366900 2.6366900 2.6366900 3.0811702 :EIG00036: 3.0811702 3.0811702 3.2176790 3.2176790 3.2176790 :EIG00041: 3.3374816 3.6300335 3.6300335 3.7682905 3.7682905 :EIG00046: 3.7682905 3.7905351 3.7905351 3.7905351 3.8006167 :EIG00051: 3.8006167 3.8950191 4.1196495 4.1268623 4.1268623 :EIG00056: 4.1268623 4.1971536 4.1971536 4.1971536 4.3697564 :EIG00061: 4.3697564 4.3697564 4.5051870 4.5051870 4.5051870 :EIG00066: 4.8093001 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.5588362 -2.5588362 -1.0213222 -1.0213222 -0.5831928 -0.5831928 -0.4750264 -0.4750264 -0.4253087 -0.4253087 -0.4253087 -0.4253087 0.3580728 0.3580728 0.3580728 0.3580728 0.3635774 0.3635774 0.5696646 0.5696646 0.5696646 0.5696646 0.5723145 0.5723145 0.7608995 0.7608995 0.7891988 0.7891988 0.7891988 0.7891988 0.8525747 0.8525747 0.8898393 0.8898393 0.8898393 0.8898393 0.9059862 0.9059862 1.0799855 1.0799855 1.0849476 1.0849476 1.0849476 1.0849476 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.363577 0.561439 1.00000000 :BAN00019: 19 0.471137 0.572703 1.00000000 :BAN00020: 20 0.471137 0.572703 1.00000000 :BAN00021: 21 0.541976 0.604154 1.00000000 :BAN00022: 22 0.541976 0.604154 1.00000000 :BAN00023: 23 0.567289 0.640277 1.00000000 :BAN00024: 24 0.567289 0.640277 1.00000000 :BAN00025: 25 0.725208 0.761626 1.00000000 :BAN00026: 26 0.725208 0.761626 1.00000000 :BAN00027: 27 0.760308 0.789199 0.50000000 :BAN00028: 28 0.760308 0.789199 0.50000000 :BAN00029: 29 0.770595 0.789312 0.00000000 :BAN00030: 30 0.770595 0.789312 0.00000000 :BAN00031: 31 0.797464 0.854833 0.00000000 :BAN00032: 32 0.797464 0.854833 0.00000000 :BAN00033: 33 0.827768 0.889839 0.00000000 Energy to separate low and high energystates: 0.67521 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.26884 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.881678 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0011 5.2494 0.5114 3.1047 0.0000 0.0000 0.0000 0.1116 0.4169 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: 2.0004 -2.4398 5.2461 -0.5800 0.5067 0.4192 0.3178 0.4754 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: 0.0007 0.7766 0.0033 0.7749 0.0047 0.7985 2.7869 0.7713 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.472112 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8576 4.5318 0.0580 0.0174 0.0000 0.0000 0.0000 0.0195 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: 1.8539 -0.5131 4.5003 0.4799 0.0492 -0.1189 0.0142 -0.2436 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: 0.0037 0.7829 0.0315 0.7838 0.0088 0.7655 0.0032 0.7759 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.944448 :SUM : SUM OF EIGENVALUES = -5.089435720 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.887647262 Ry :2S 001: 2S -1638.332114618 Ry :2PP001: 2P* -1579.787819125 Ry :2P 001: 2P -1282.696559718 Ry :3S 001: 3S -414.353946390 Ry :3PP001: 3P* -387.850574684 Ry :3P 001: 3P -319.195548591 Ry :3DD001: 3D* -277.615971149 Ry :3D 001: 3D -263.781321374 Ry :4S 001: 4S -105.605233982 Ry :4PP001: 4P* -93.645545756 Ry :4P 001: 4P -75.646867597 Ry :4DD001: 4D* -56.718773326 Ry :4D 001: 4D -53.422054150 Ry :5S 001: 5S -22.866082848 Ry :5PP001: 5P* -18.190239458 Ry :5P 001: 5P -13.866948307 Ry :4FF001: 4F* -28.539268884 Ry :4F 001: 4F -27.671952681 Ry :5DD001: 5D* -7.034080552 Ry :5D 001: 5D -6.388105883 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.349795324 Ry ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3986.463883 0.000000 7933763.662611 7937750.126493 :RTO002: 2 15.109994 0.000000 304.054253 319.164247 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1185107 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.8776174 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4721123 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 108.94035 1.00055 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1699464 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.8713005 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4793765 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052190 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0055972 :DIS : CHARGE DISTANCE ( 0.0055972 for atom 2 spin 1) 0.0054711 :BIG check (qbig,qrms,qtot) 0.187D-02 0.387D-02 0.547D-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 15.71714 DISTAN 0.0031198 :CHARG: CLM CHARGE TOTAL 14.89990 DISTAN 0.0014880 :REDuction and DMIX in Broyd: 1.0891 0.2000 :INFO : Dynamic rescale 0.171D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 4.0614 Expected 0.0901 Next 0.0574 All 1.6107 :INFO : Bounds 0.106D+00 0.200D+00 0.174D+01 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 1.711 RED 4.061 PRED 0.090 NEXT 0.057 :INFO : DMIXM and Projections 0.106D+00 0.574D-01 :DIRP : |BROYD|= 0.191D-02 |PRATT|= 0.311D-02 ANGLE= 153.6 DEGREES :DIRB : |BROYD|= 0.902D-02 |PRATT|= 0.797D-02 ANGLE= 56.4 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1693342 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.8725345 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4790657 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58063.011854 ------- NpO2.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.19782E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.80357E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5054369E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5054369E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6633776E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6633776E-02 :DEN : DENSITY INTEGRALS = -21444.300333 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.00591 -3.00591 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.71365 -3.00591 -0.70774 v5,v5c,v5x -3.71365 -3.00591 -0.70774 :VZERY:v0,v0c,v0x -0.83089 0.00000 -0.83089 v5,v5c,v5x -0.83089 0.00000 -0.83089 :VZERX:v0,v0c,v0x -0.83089 0.00000 -0.83089 v5,v5c,v5x -0.83089 0.00000 -0.83089 ------- NpO2.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)= -2.6100 E(BOTTOM)= -3.092 E(TOP)= -2.128 LOCAL ORBITAL :E1_0001: E( 1)= -0.5140 E(BOTTOM)= -1.494 E(TOP)= 0.466 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3950 E(BOTTOM)= 0.395 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.435 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5680 E(BOTTOM)= -1.080 E(TOP)= -0.056 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.5583083 -0.6065874 -0.6065874 -0.6065874 -0.5834037 :EIG00006: -0.4752554 0.3600331 0.3600331 0.3600331 0.5717948 :EIG00011: 0.5717948 0.5717948 0.7935431 0.7935431 0.7935431 :EIG00016: 0.8323127 0.8876308 0.8876308 0.8876308 1.0798663 :EIG00021: 1.0869693 1.0869693 1.6154119 1.6154119 1.6154119 :EIG00026: 1.8297763 1.8297763 1.8297763 2.2281048 2.5651904 :EIG00031: 2.5651904 2.6366018 2.6366018 2.6366018 3.0811237 :EIG00036: 3.0811237 3.0811237 3.2171888 3.2171888 3.2171888 :EIG00041: 3.3370083 3.6300722 3.6300722 3.7682541 3.7682541 :EIG00046: 3.7682541 3.7905452 3.7905452 3.7905452 3.8004413 :EIG00051: 3.8004413 3.8950383 4.1196180 4.1266190 4.1266190 :EIG00056: 4.1266190 4.1970799 4.1970799 4.1970799 4.3692487 :EIG00061: 4.3692487 4.3692487 4.5042412 4.5042412 4.5042412 :EIG00066: 4.8084703 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.5583083 -2.5583083 -1.0208962 -1.0208962 -0.5834037 -0.5834037 -0.4752614 -0.4752614 -0.4249780 -0.4249780 -0.4249780 -0.4249780 0.3579237 0.3579237 0.3579237 0.3579237 0.3634226 0.3634226 0.5697171 0.5697171 0.5697171 0.5697171 0.5722824 0.5722824 0.7614789 0.7614789 0.7897337 0.7897337 0.7897337 0.7897337 0.8531609 0.8531609 0.8902023 0.8902023 0.8902023 0.8902023 0.9063745 0.9063745 1.0798663 1.0798663 1.0850410 1.0850410 1.0850410 1.0850410 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.363423 0.561463 1.00000000 :BAN00019: 19 0.471030 0.572688 1.00000000 :BAN00020: 20 0.471030 0.572688 1.00000000 :BAN00021: 21 0.541922 0.604114 1.00000000 :BAN00022: 22 0.541922 0.604114 1.00000000 :BAN00023: 23 0.567313 0.640218 1.00000000 :BAN00024: 24 0.567313 0.640218 1.00000000 :BAN00025: 25 0.725768 0.762179 1.00000000 :BAN00026: 26 0.725768 0.762179 1.00000000 :BAN00027: 27 0.760855 0.789734 0.50000000 :BAN00028: 28 0.760855 0.789734 0.50000000 :BAN00029: 29 0.771137 0.789771 0.00000000 :BAN00030: 30 0.771137 0.789771 0.00000000 :BAN00031: 31 0.798023 0.855394 0.00000000 :BAN00032: 32 0.798023 0.855394 0.00000000 :BAN00033: 33 0.828324 0.890202 0.00000000 Energy to separate low and high energystates: 0.67577 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.26936 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.857877 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0010 5.2494 0.5109 3.0814 0.0000 0.0000 0.0000 0.1115 0.4166 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: 2.0004 -2.4395 5.2462 -0.5795 0.5063 0.4168 0.3184 0.4775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0007 0.7769 0.0033 0.7755 0.0046 0.7966 2.7629 0.7718 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.475236 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8577 4.5350 0.0580 0.0174 0.0000 0.0000 0.0000 0.0194 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: 1.8540 -0.5134 4.5037 0.4805 0.0493 -0.1195 0.0142 -0.2432 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: 0.0037 0.7831 0.0313 0.7844 0.0087 0.7660 0.0032 0.7763 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.926474 :SUM : SUM OF EIGENVALUES = -5.116762141 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.886773034 Ry :2S 001: 2S -1638.331191537 Ry :2PP001: 2P* -1579.786907705 Ry :2P 001: 2P -1282.695636996 Ry :3S 001: 3S -414.352966892 Ry :3PP001: 3P* -387.849598480 Ry :3P 001: 3P -319.194568468 Ry :3DD001: 3D* -277.614995568 Ry :3D 001: 3D -263.780343771 Ry :4S 001: 4S -105.604264778 Ry :4PP001: 4P* -93.644576758 Ry :4P 001: 4P -75.645901871 Ry :4DD001: 4D* -56.717807020 Ry :4D 001: 4D -53.421088583 Ry :5S 001: 5S -22.865149951 Ry :5PP001: 5P* -18.189315030 Ry :5P 001: 5P -13.866050707 Ry :4FF001: 4F* -28.538297166 Ry :4F 001: 4F -27.670981504 Ry :5DD001: 5D* -7.033222785 Ry :5D 001: 5D -6.387260973 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.350040085 Ry ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3986.156485 0.000000 7933763.644523 7937749.801007 :RTO002: 2 15.110458 0.000000 304.054129 319.164587 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1180913 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.8538148 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4752360 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 108.92238 1.00071 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1693342 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.8725345 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4790657 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0147170 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0029527 :DIS : CHARGE DISTANCE ( 0.0147170 for atom 1 spin 1) 0.0068741 :BIG check (qbig,qrms,qtot) 0.491D-02 0.625D-02 0.687D-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 15.71380 DISTAN 0.0096856 :CHARG: CLM CHARGE TOTAL 14.89992 DISTAN 0.0027914 :REDuction and DMIX in Broyd: 1.0863 0.2000 :INFO : Dynamic rescale 0.169D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 2.5649 Expected 0.0574 Next 0.0234 All 2.1064 :INFO : Bounds 0.532D-01 0.200D+00 0.428D+01 0.532D-01 :DIRM : MEMORY 8/8 RESCALE 1.694 RED 2.565 PRED 0.057 NEXT 0.023 :INFO : DMIXM and Projections 0.532D-01 0.234D-01 :DIRP : |BROYD|= 0.457D-02 |PRATT|= 0.478D-02 ANGLE= 9.2 DEGREES :DIRB : |BROYD|= 0.742D-02 |PRATT|= 0.838D-02 ANGLE= 15.9 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1703595 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.8717756 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4789325 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58063.041272 ------- NpO2.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.19795E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.80379E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5052140E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5052140E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6632215E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6632215E-02 :DEN : DENSITY INTEGRALS = -21444.257589 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.00655 -3.00655 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.71435 -3.00655 -0.70780 v5,v5c,v5x -3.71435 -3.00655 -0.70780 :VZERY:v0,v0c,v0x -0.83098 0.00000 -0.83098 v5,v5c,v5x -0.83098 0.00000 -0.83098 :VZERX:v0,v0c,v0x -0.83098 0.00000 -0.83098 v5,v5c,v5x -0.83098 0.00000 -0.83098 ------- NpO2.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)= -2.6100 E(BOTTOM)= -3.092 E(TOP)= -2.128 LOCAL ORBITAL :E1_0001: E( 1)= -0.5140 E(BOTTOM)= -1.494 E(TOP)= 0.466 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3950 E(BOTTOM)= 0.395 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.435 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5680 E(BOTTOM)= -1.080 E(TOP)= -0.056 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.5585145 -0.6066859 -0.6066859 -0.6066859 -0.5832829 :EIG00006: -0.4751353 0.3601524 0.3601524 0.3601524 0.5718156 :EIG00011: 0.5718156 0.5718156 0.7932673 0.7932673 0.7932673 :EIG00016: 0.8320285 0.8874551 0.8874551 0.8874551 1.0800339 :EIG00021: 1.0870373 1.0870373 1.6154370 1.6154370 1.6154370 :EIG00026: 1.8299114 1.8299114 1.8299114 2.2282570 2.5652871 :EIG00031: 2.5652871 2.6367426 2.6367426 2.6367426 3.0811879 :EIG00036: 3.0811879 3.0811879 3.2172673 3.2172673 3.2172673 :EIG00041: 3.3370920 3.6301843 3.6301843 3.7683643 3.7683643 :EIG00046: 3.7683643 3.7906605 3.7906605 3.7906605 3.8006171 :EIG00051: 3.8006171 3.8951315 4.1197696 4.1268022 4.1268022 :EIG00056: 4.1268022 4.1972361 4.1972361 4.1972361 4.3693556 :EIG00061: 4.3693556 4.3693556 4.5043282 4.5043282 4.5043282 :EIG00066: 4.8085636 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.5585145 -2.5585145 -1.0210341 -1.0210341 -0.5832829 -0.5832829 -0.4751413 -0.4751413 -0.4250567 -0.4250567 -0.4250567 -0.4250567 0.3580424 0.3580424 0.3580424 0.3580424 0.3635428 0.3635428 0.5697191 0.5697191 0.5697191 0.5697191 0.5723244 0.5723244 0.7611951 0.7611951 0.7894795 0.7894795 0.7894795 0.7894795 0.8528830 0.8528830 0.8900203 0.8900203 0.8900203 0.8900203 0.9061866 0.9061866 1.0800339 1.0800339 1.0851083 1.0851083 1.0851083 1.0851083 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.363543 0.561476 1.00000000 :BAN00019: 19 0.471115 0.572716 1.00000000 :BAN00020: 20 0.471115 0.572716 1.00000000 :BAN00021: 21 0.541983 0.604153 1.00000000 :BAN00022: 22 0.541983 0.604153 1.00000000 :BAN00023: 23 0.567331 0.640261 1.00000000 :BAN00024: 24 0.567331 0.640261 1.00000000 :BAN00025: 25 0.725506 0.761914 1.00000000 :BAN00026: 26 0.725506 0.761914 1.00000000 :BAN00027: 27 0.760594 0.789480 0.50000000 :BAN00028: 28 0.760594 0.789480 0.50000000 :BAN00029: 29 0.770876 0.789551 0.00000000 :BAN00030: 30 0.770876 0.789551 0.00000000 :BAN00031: 31 0.797780 0.855128 0.00000000 :BAN00032: 32 0.797780 0.855128 0.00000000 :BAN00033: 33 0.828073 0.890020 0.00000000 Energy to separate low and high energystates: 0.67551 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.26911 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.894875 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0010 5.2496 0.5113 3.1178 0.0000 0.0000 0.0000 0.1116 0.4169 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: 2.0003 -2.4395 5.2464 -0.5798 0.5066 0.4260 0.3161 0.4698 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: 0.0007 0.7776 0.0033 0.7752 0.0047 0.8014 2.8017 0.7715 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.472624 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8577 4.5322 0.0581 0.0174 0.0000 0.0000 0.0000 0.0195 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: 1.8540 -0.5132 4.5006 0.4788 0.0493 -0.1170 0.0142 -0.2432 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: 0.0037 0.7837 0.0315 0.7844 0.0089 0.7658 0.0033 0.7763 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.959084 :SUM : SUM OF EIGENVALUES = -5.060404344 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.887291212 Ry :2S 001: 2S -1638.331739944 Ry :2PP001: 2P* -1579.787448753 Ry :2P 001: 2P -1282.696185159 Ry :3S 001: 3S -414.353552193 Ry :3PP001: 3P* -387.850181575 Ry :3P 001: 3P -319.195154266 Ry :3DD001: 3D* -277.615578120 Ry :3D 001: 3D -263.780927675 Ry :4S 001: 4S -105.604842369 Ry :4PP001: 4P* -93.645154164 Ry :4P 001: 4P -75.646475837 Ry :4DD001: 4D* -56.718381220 Ry :4D 001: 4D -53.421661834 Ry :5S 001: 5S -22.865678210 Ry :5PP001: 5P* -18.189835032 Ry :5P 001: 5P -13.866544890 Ry :4FF001: 4F* -28.538874435 Ry :4F 001: 4F -27.671558204 Ry :5DD001: 5D* -7.033682297 Ry :5D 001: 5D -6.387709422 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.350014300 Ry ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3986.294593 0.000000 7933763.688370 7937749.982963 :RTO002: 2 15.111340 0.000000 304.054170 319.165509 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1189282 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.8908137 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4726236 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 108.95499 1.00041 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1703595 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.8717756 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4789325 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0156597 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0048134 :DIS : CHARGE DISTANCE ( 0.0156597 for atom 1 spin 1) 0.0084288 :BIG check (qbig,qrms,qtot) 0.522D-02 0.697D-02 0.843D-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 15.72131 DISTAN 0.0025323 :CHARG: CLM CHARGE TOTAL 14.89990 DISTAN 0.0030988 :REDuction and DMIX in Broyd: 1.0833 0.2000 :INFO : Dynamic rescale 0.177D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.8064 Expected 0.0234 Next 0.0326 All 0.9115 :INFO : Bounds 0.583D-01 0.200D+00 0.307D+01 0.583D-01 :DIRM : MEMORY 8/8 RESCALE 1.768 RED 0.806 PRED 0.023 NEXT 0.033 :INFO : DMIXM and Projections 0.583D-01 0.326D-01 :DIRP : |BROYD|= 0.236D-02 |PRATT|= 0.143D-02 ANGLE= 23.9 DEGREES :DIRB : |BROYD|= 0.596D-02 |PRATT|= 0.850D-02 ANGLE= 35.1 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1699763 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.8723031 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4788603 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58062.985010 ------- NpO2.scf0 -------- --------- :ITE054: 54. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.19796E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.80370E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5055258E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5055258E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6632518E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6632518E-02 :DEN : DENSITY INTEGRALS = -21444.310542 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.00620 -3.00620 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.71398 -3.00620 -0.70778 v5,v5c,v5x -3.71398 -3.00620 -0.70778 :VZERY:v0,v0c,v0x -0.83095 0.00000 -0.83095 v5,v5c,v5x -0.83095 0.00000 -0.83095 :VZERX:v0,v0c,v0x -0.83095 0.00000 -0.83095 v5,v5c,v5x -0.83095 0.00000 -0.83095 ------- NpO2.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)= -2.6095 E(BOTTOM)= -3.091 E(TOP)= -2.128 LOCAL ORBITAL :E1_0001: E( 1)= -0.5140 E(BOTTOM)= -1.494 E(TOP)= 0.466 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3950 E(BOTTOM)= 0.395 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.435 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5680 E(BOTTOM)= -1.080 E(TOP)= -0.056 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.5582081 -0.6064789 -0.6064789 -0.6064789 -0.5833322 :EIG00006: -0.4751923 0.3601187 0.3601187 0.3601187 0.5718787 :EIG00011: 0.5718787 0.5718787 0.7936396 0.7936396 0.7936396 :EIG00016: 0.8324007 0.8877178 0.8877178 0.8877178 1.0799938 :EIG00021: 1.0870936 1.0870936 1.6155019 1.6155019 1.6155019 :EIG00026: 1.8299118 1.8299118 1.8299118 2.2282377 2.5653117 :EIG00031: 2.5653117 2.6367229 2.6367229 2.6367229 3.0812384 :EIG00036: 3.0812384 3.0812384 3.2173227 3.2173227 3.2173227 :EIG00041: 3.3371166 3.6302133 3.6302133 3.7683726 3.7683726 :EIG00046: 3.7683726 3.7906694 3.7906694 3.7906694 3.8005551 :EIG00051: 3.8005551 3.8951604 4.1197534 4.1267549 4.1267549 :EIG00056: 4.1267549 4.1972120 4.1972120 4.1972120 4.3693841 :EIG00061: 4.3693841 4.3693841 4.5044012 4.5044012 4.5044012 :EIG00066: 4.8086112 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.5582081 -2.5582081 -1.0207906 -1.0207906 -0.5833322 -0.5833322 -0.4751982 -0.4751982 -0.4248682 -0.4248682 -0.4248682 -0.4248682 0.3580096 0.3580096 0.3580096 0.3580096 0.3635079 0.3635079 0.5698032 0.5698032 0.5698032 0.5698032 0.5723636 0.5723636 0.7615736 0.7615736 0.7898281 0.7898281 0.7898281 0.7898281 0.8532508 0.8532508 0.8902897 0.8902897 0.8902897 0.8902897 0.9064637 0.9064637 1.0799938 1.0799938 1.0851651 1.0851651 1.0851651 1.0851651 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.363508 0.561544 1.00000000 :BAN00019: 19 0.471110 0.572765 1.00000000 :BAN00020: 20 0.471110 0.572765 1.00000000 :BAN00021: 21 0.542007 0.604192 1.00000000 :BAN00022: 22 0.542007 0.604192 1.00000000 :BAN00023: 23 0.567399 0.640293 1.00000000 :BAN00024: 24 0.567399 0.640293 1.00000000 :BAN00025: 25 0.725870 0.762274 1.00000000 :BAN00026: 26 0.725870 0.762274 1.00000000 :BAN00027: 27 0.760956 0.789828 0.50000000 :BAN00028: 28 0.760956 0.789828 0.50000000 :BAN00029: 29 0.771238 0.789863 0.00000000 :BAN00030: 30 0.771238 0.789863 0.00000000 :BAN00031: 31 0.798125 0.855484 0.00000000 :BAN00032: 32 0.798125 0.855484 0.00000000 :BAN00033: 33 0.828421 0.890290 0.00000000 Energy to separate low and high energystates: 0.67587 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.26945 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.882093 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0010 5.2498 0.5110 3.1051 0.0000 0.0000 0.0000 0.1115 0.4166 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: 2.0004 -2.4394 5.2465 -0.5794 0.5064 0.4186 0.3164 0.4752 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: 0.0007 0.7772 0.0033 0.7752 0.0046 0.7975 2.7887 0.7719 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.479245 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8577 4.5389 0.0581 0.0174 0.0000 0.0000 0.0000 0.0195 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: 1.8540 -0.5133 4.5077 0.4805 0.0493 -0.1191 0.0142 -0.2430 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: 0.0037 0.7838 0.0312 0.7843 0.0088 0.7660 0.0033 0.7765 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.960295 :SUM : SUM OF EIGENVALUES = -5.061200366 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.886678613 Ry :2S 001: 2S -1638.331098346 Ry :2PP001: 2P* -1579.786814332 Ry :2P 001: 2P -1282.695543794 Ry :3S 001: 3S -414.352871030 Ry :3PP001: 3P* -387.849503071 Ry :3P 001: 3P -319.194471875 Ry :3DD001: 3D* -277.614900398 Ry :3D 001: 3D -263.780248321 Ry :4S 001: 4S -105.604158393 Ry :4PP001: 4P* -93.644470540 Ry :4P 001: 4P -75.645794780 Ry :4DD001: 4D* -56.717700355 Ry :4D 001: 4D -53.420981762 Ry :5S 001: 5S -22.865050391 Ry :5PP001: 5P* -18.189216382 Ry :5P 001: 5P -13.865954669 Ry :4FF001: 4F* -28.538191432 Ry :4F 001: 4F -27.670875657 Ry :5DD001: 5D* -7.033128422 Ry :5D 001: 5D -6.387167056 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.350037829 Ry ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3986.159945 0.000000 7933763.641920 7937749.801865 :RTO002: 2 15.111375 0.000000 304.054159 319.165535 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1196781 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.8780314 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4792447 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 108.95620 1.00040 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1699763 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.8723031 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4788603 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0047727 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002978 :DIS : CHARGE DISTANCE ( 0.0047727 for atom 1 spin 1) 0.0017894 :BIG check (qbig,qrms,qtot) 0.159D-02 0.196D-02 0.179D-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 15.71730 DISTAN 0.0026651 :CHARG: CLM CHARGE TOTAL 14.89991 DISTAN 0.0008884 :REDuction and DMIX in Broyd: 1.0961 0.2000 :INFO : Dynamic rescale 0.173D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.7713 Expected 0.0326 Next 0.0782 All 0.3320 :INFO : Bounds 0.117D+00 0.200D+00 0.128D+01 0.117D+00 :DIRM : MEMORY 8/8 RESCALE 1.734 RED 0.771 PRED 0.033 NEXT 0.078 :INFO : DMIXM and Projections 0.117D+00 0.782D-01 :DIRP : |BROYD|= 0.416D-02 |PRATT|= 0.296D-02 ANGLE= 3.2 DEGREES :DIRB : |BROYD|= 0.511D-02 |PRATT|= 0.564D-02 ANGLE= 35.5 DEGREES MSEC1 MIXING SCHEME WITH 0.117 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1691568 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.8727136 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4790648 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58062.988130 ------- NpO2.scf0 -------- --------- :ITE055: 55. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.26443 10.26443 10.26443 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 270.36122 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.19780E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.80352E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5055287E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5055287E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6633346E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6633346E-02 :DEN : DENSITY INTEGRALS = -21444.311042 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.00574 -3.00574 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.71346 -3.00574 -0.70773 v5,v5c,v5x -3.71346 -3.00574 -0.70773 :VZERY:v0,v0c,v0x -0.83087 0.00000 -0.83087 v5,v5c,v5x -0.83087 0.00000 -0.83087 :VZERX:v0,v0c,v0x -0.83087 0.00000 -0.83087 v5,v5c,v5x -0.83087 0.00000 -0.83087 ------- NpO2.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)= -2.6095 E(BOTTOM)= -3.091 E(TOP)= -2.128 LOCAL ORBITAL :E1_0001: E( 1)= -0.5140 E(BOTTOM)= -1.494 E(TOP)= 0.466 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3950 E(BOTTOM)= 0.395 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.435 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5680 E(BOTTOM)= -1.080 E(TOP)= -0.056 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.5582384 -0.6065461 -0.6065461 -0.6065461 -0.5834359 :EIG00006: -0.4752892 0.3600045 0.3600045 0.3600045 0.5717951 :EIG00011: 0.5717951 0.5717951 0.7936289 0.7936289 0.7936289 :EIG00016: 0.8323970 0.8876884 0.8876884 0.8876884 1.0798328 :EIG00021: 1.0869657 1.0869657 1.6154108 1.6154108 1.6154108 :EIG00026: 1.8297550 1.8297550 1.8297550 2.2280749 2.5651772 :EIG00031: 2.5651772 2.6365747 2.6365747 2.6365747 3.0811156 :EIG00036: 3.0811156 3.0811156 3.2171809 3.2171809 3.2171809 :EIG00041: 3.3369932 3.6300591 3.6300591 3.7682349 3.7682349 :EIG00046: 3.7682349 3.7905276 3.7905276 3.7905276 3.8004029 :EIG00051: 3.8004029 3.8950240 4.1195888 4.1265824 4.1265824 :EIG00056: 4.1265824 4.1970517 4.1970517 4.1970517 4.3692329 :EIG00061: 4.3692329 4.3692329 4.5042340 4.5042340 4.5042340 :EIG00066: 4.8084592 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpO2.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= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.5582384 -2.5582384 -1.0208442 -1.0208442 -0.5834359 -0.5834359 -0.4752952 -0.4752952 -0.4249421 -0.4249421 -0.4249421 -0.4249421 0.3578954 0.3578954 0.3578954 0.3578954 0.3633938 0.3633938 0.5697234 0.5697234 0.5697234 0.5697234 0.5722759 0.5722759 0.7615660 0.7615660 0.7898131 0.7898131 0.7898131 0.7898131 0.8532444 0.8532444 0.8902615 0.8902615 0.8902615 0.8902615 0.9064363 0.9064363 1.0798328 1.0798328 1.0850375 1.0850375 1.0850375 1.0850375 ******************************************************** ------- NpO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.363394 0.561463 1.00000000 :BAN00019: 19 0.471010 0.572683 1.00000000 :BAN00020: 20 0.471010 0.572683 1.00000000 :BAN00021: 21 0.541910 0.604108 1.00000000 :BAN00022: 22 0.541910 0.604108 1.00000000 :BAN00023: 23 0.567315 0.640210 1.00000000 :BAN00024: 24 0.567315 0.640210 1.00000000 :BAN00025: 25 0.725853 0.762261 1.00000000 :BAN00026: 26 0.725853 0.762261 1.00000000 :BAN00027: 27 0.760940 0.789813 0.50000000 :BAN00028: 28 0.760940 0.789813 0.50000000 :BAN00029: 29 0.771222 0.789840 0.00000000 :BAN00030: 30 0.771222 0.789840 0.00000000 :BAN00031: 31 0.798103 0.855474 0.00000000 :BAN00032: 32 0.798103 0.855474 0.00000000 :BAN00033: 33 0.828404 0.890262 0.00000000 Energy to separate low and high energystates: 0.67585 :NLDA : NUMBER OF ELECTRONS = 27.000 :FLDA : F E R M I - ENERGY = 1.26943 :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 = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY = 0.83141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.917502 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0010 5.2498 0.5113 3.1402 0.0000 0.0000 0.0000 0.1117 0.4169 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: 2.0003 -2.4392 5.2466 -0.5796 0.5066 0.4275 0.3115 0.4679 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: 0.0007 0.7788 0.0032 0.7757 0.0047 0.8026 2.8286 0.7716 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.477820 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8577 4.5372 0.0583 0.0174 0.0000 0.0000 0.0000 0.0195 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: 1.8540 -0.5133 4.5064 0.4786 0.0493 -0.1161 0.0142 -0.2431 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: 0.0037 0.7844 0.0308 0.7847 0.0090 0.7657 0.0033 0.7765 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.994876 :SUM : SUM OF EIGENVALUES = -5.006721981 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpO2.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8740.886675765 Ry :2S 001: 2S -1638.331080497 Ry :2PP001: 2P* -1579.786800167 Ry :2P 001: 2P -1282.695526075 Ry :3S 001: 3S -414.352834021 Ry :3PP001: 3P* -387.849467258 Ry :3P 001: 3P -319.194434418 Ry :3DD001: 3D* -277.614864878 Ry :3D 001: 3D -263.780212051 Ry :4S 001: 4S -105.604118650 Ry :4PP001: 4P* -93.644430894 Ry :4P 001: 4P -75.645754423 Ry :4DD001: 4D* -56.717659906 Ry :4D 001: 4D -53.420940999 Ry :5S 001: 5S -22.865000881 Ry :5PP001: 5P* -18.189167652 Ry :5P 001: 5P -13.865908640 Ry :4FF001: 4F* -28.538149255 Ry :4F 001: 4F -27.670833384 Ry :5DD001: 5D* -7.033088930 Ry :5D 001: 5D -6.387129741 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.350068311 Ry ------- NpO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3986.085324 0.000000 7933763.662268 7937749.747592 :RTO002: 2 15.111453 0.000000 304.054141 319.165595 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1217000 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.9134394 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4778200 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 109.00000 108.99078 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1691568 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.8727136 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4790648 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0327110 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009571 :DIS : CHARGE DISTANCE ( 0.0327110 for atom 1 spin 1) 0.0115418 :BIG check (qbig,qrms,qtot) 0.109D-01 0.134D-01 0.115D-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 15.71093 DISTAN 0.0146190 :CHARG: CLM CHARGE TOTAL 14.89992 DISTAN 0.0060885 :REDuction and DMIX in Broyd: 1.0736 0.2000 :INFO : Dynamic rescale 0.181D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 6.2070 Expected 0.0782 Next 0.0118 All 6.4844 :INFO : Bounds 0.583D-01 0.200D+00 0.851D+01 0.583D-01 :DIRM : MEMORY 8/8 RESCALE 1.808 RED 6.207 PRED 0.078 NEXT 0.012 :INFO : DMIXM and Projections 0.583D-01 0.118D-01 :DIRP : |BROYD|= 0.266D-02 |PRATT|= 0.845D-02 ANGLE= 172.4 DEGREES :DIRB : |BROYD|= 0.302D-02 |PRATT|= 0.185D-01 ANGLE= 125.8 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1696155 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.8725698 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4789074 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 109.00000 109.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -58062.931397