------- NpN.scf0 -------- --------- :ITE021: 21. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.60447E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.99449E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3360514E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3360514E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1520827E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1520827E-02 :DEN : DENSITY INTEGRALS = -21369.738875 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.20251 -4.20251 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.64761 -4.20251 -1.44509 v5,v5c,v5x -5.64761 -4.20251 -1.44509 :VZERY:v0,v0c,v0x -0.91679 0.00000 -0.91679 v5,v5c,v5x -0.91679 0.00000 -0.91679 :VZERX:v0,v0c,v0x -0.91679 0.00000 -0.91679 v5,v5c,v5x -0.91679 0.00000 -0.91679 ------- NpN.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)= -2.3025 E(BOTTOM)= -2.667 E(TOP)= -1.938 LOCAL ORBITAL :E1_0001: E( 1)= -0.2740 E(BOTTOM)= -1.082 E(TOP)= 0.534 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7550 E(BOTTOM)= 0.755 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7200 E(BOTTOM)= 0.720 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.0170 E(BOTTOM)= -0.604 E(TOP)= 0.638 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2656875 -0.2846731 -0.2846731 -0.2846731 -0.0341671 :EIG00006: 0.8059436 0.8059436 0.8059436 0.9947463 1.1191950 :EIG00011: 1.1191950 1.1191950 1.1640178 1.1640178 1.1640178 :EIG00016: 1.2204104 1.2454500 1.2454500 1.2454500 1.3788550 :EIG00021: 1.3788550 1.9322593 3.0404945 3.0404945 3.0404945 :EIG00026: 3.0815751 3.0815751 3.0815751 3.3635323 3.3635323 :EIG00031: 3.4390368 3.6232959 3.6232959 3.6232959 4.0593477 :EIG00036: 4.0593477 4.0593477 4.1873074 4.1873074 4.5801542 :EIG00041: 4.5801542 4.5801542 4.6915830 4.6915830 4.6915830 :EIG00046: 4.7333822 4.8696775 4.8696775 4.8696775 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2656875 -2.2656875 -0.7094248 -0.7094248 -0.0982052 -0.0982052 -0.0982052 -0.0982052 -0.0341671 -0.0341671 0.8013787 0.8013787 0.8085839 0.8085839 0.8085839 0.8085839 0.9856013 0.9856013 1.1164737 1.1164737 1.1171307 1.1171307 1.1171307 1.1171307 1.1510989 1.1510989 1.1510989 1.1510989 1.1823459 1.1823459 1.2204104 1.2204104 1.2451165 1.2451165 1.2451165 1.2451165 1.2661750 1.2661750 1.3812593 1.3812593 1.3812593 1.3812593 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.596962 0.832127 1.00000000 :BAN00013: 13 0.713964 0.876037 1.00000000 :BAN00014: 14 0.713964 0.876037 1.00000000 :BAN00015: 15 0.720143 0.944282 1.00000000 :BAN00016: 16 0.720143 0.944282 1.00000000 :BAN00017: 17 0.916950 1.018209 1.00000000 :BAN00018: 18 0.916950 1.018209 1.00000000 :BAN00019: 19 1.016061 1.116474 0.77431733 :BAN00020: 20 1.016061 1.116474 0.77431733 :BAN00021: 21 1.030202 1.117131 0.22568267 :BAN00022: 22 1.030202 1.117131 0.22568267 :BAN00023: 23 1.085821 1.117131 0.00000000 :BAN00024: 24 1.085821 1.117131 0.00000000 :BAN00025: 25 1.097073 1.157750 0.00000000 :BAN00026: 26 1.097073 1.157750 0.00000000 :BAN00027: 27 1.105717 1.181880 0.00000000 Energy to separate low and high energystates: 0.54696 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.53216 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.668420 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0374 5.3628 0.6715 3.5865 0.0000 0.0000 0.0000 0.3448 0.3484 0.0000 0.0000 0.0000 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: 1.9578 -2.2317 5.0446 -0.3709 0.0486 0.0260 0.0196 0.0649 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: 0.0796 0.7522 0.3182 0.8073 0.6229 0.8148 3.5669 1.0224 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.619475 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7423 3.7429 0.1001 0.0250 0.0000 0.0000 0.0000 0.0685 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: 1.7085 0.0082 0.1531 -0.2546 0.0366 -0.3202 0.0109 -0.3925 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: 0.0337 0.8051 3.5898 0.7857 0.0635 0.9397 0.0140 0.9347 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.092115 :SUM : SUM OF EIGENVALUES = 4.608381079 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.783173554 Ry :2S 001: 2S -1637.528981766 Ry :2PP001: 2P* -1579.151101797 Ry :2P 001: 2P -1282.212048256 Ry :3S 001: 3S -413.892926100 Ry :3PP001: 3P* -387.441847742 Ry :3P 001: 3P -318.827309038 Ry :3DD001: 3D* -277.270155289 Ry :3D 001: 3D -263.438834139 Ry :4S 001: 4S -105.210704394 Ry :4PP001: 4P* -93.276558631 Ry :4P 001: 4P -75.280663640 Ry :4DD001: 4D* -56.374380284 Ry :4D 001: 4D -53.077758717 Ry :5S 001: 5S -22.535514623 Ry :5PP001: 5P* -17.864802961 Ry :5P 001: 5P -13.531312049 Ry :4FF001: 4F* -28.212864365 Ry :4F 001: 4F -27.345479625 Ry :5DD001: 5D* -6.706380540 Ry :5D 001: 5D -6.059661118 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.530524158 Ry :WARNING: K-list has changed ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13813.329216 0.000000 27384604.532575 27398417.861791 :RTO002: 2 9.215458 0.000000 199.002237 208.217695 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8041979 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6660054 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6194747 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.08968 0.99910 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0099025 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.4744533 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5156441 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2225911 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0865364 :DIS : CHARGE DISTANCE ( 0.2225911 for atom 1 spin 1) 0.1545637 :BIG check (qbig,qrms,qtot) 0.742D-01 0.119D+00 0.155D+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 11.57431 DISTAN 0.0283762 :CHARG: CLM CHARGE TOTAL 13.31029 DISTAN 0.0433155 :REDuction and DMIX in Broyd: 0.8341 0.1668 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0025180 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.4792421 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5182399 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.870309 ------- NpN.scf0 -------- --------- :ITE022: 22. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.60355E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.99369E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3367658E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3367658E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1537246E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1537246E-02 :DEN : DENSITY INTEGRALS = -21370.291238 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.19581 -4.19581 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.64090 -4.19581 -1.44509 v5,v5c,v5x -5.64090 -4.19581 -1.44509 :VZERY:v0,v0c,v0x -0.91633 0.00000 -0.91633 v5,v5c,v5x -0.91633 0.00000 -0.91633 :VZERX:v0,v0c,v0x -0.91633 0.00000 -0.91633 v5,v5c,v5x -0.91633 0.00000 -0.91633 ------- NpN.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)= -2.3000 E(BOTTOM)= -2.665 E(TOP)= -1.935 LOCAL ORBITAL :E1_0001: E( 1)= -0.2730 E(BOTTOM)= -1.082 E(TOP)= 0.536 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7600 E(BOTTOM)= 0.760 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7200 E(BOTTOM)= 0.720 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.0170 E(BOTTOM)= -0.604 E(TOP)= 0.638 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2634273 -0.2832831 -0.2832831 -0.2832831 -0.0340066 :EIG00006: 0.8067604 0.8067604 0.8067604 0.9967102 1.1222165 :EIG00011: 1.1222165 1.1222165 1.1637786 1.1637786 1.1637786 :EIG00016: 1.2200645 1.2479590 1.2479590 1.2479590 1.3790690 :EIG00021: 1.3790690 1.9322131 3.0400817 3.0400817 3.0400817 :EIG00026: 3.0817131 3.0817131 3.0817131 3.3632713 3.3632713 :EIG00031: 3.4386216 3.6237995 3.6237995 3.6237995 4.0586907 :EIG00036: 4.0586907 4.0586907 4.1878486 4.1878486 4.5800278 :EIG00041: 4.5800278 4.5800278 4.6914206 4.6914206 4.6914206 :EIG00046: 4.7335337 4.8692460 4.8692460 4.8692460 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2634273 -2.2634273 -0.7077103 -0.7077103 -0.0969738 -0.0969738 -0.0969738 -0.0969738 -0.0340066 -0.0340066 0.8020699 0.8020699 0.8095028 0.8095028 0.8095028 0.8095028 0.9876781 0.9876781 1.1193877 1.1193877 1.1200763 1.1200763 1.1200763 1.1200763 1.1508863 1.1508863 1.1508863 1.1508863 1.1820828 1.1820828 1.2200645 1.2200645 1.2476269 1.2476269 1.2476269 1.2476269 1.2687511 1.2687511 1.3814609 1.3814609 1.3814609 1.3814609 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.596762 0.832715 1.00000000 :BAN00013: 13 0.714018 0.877167 1.00000000 :BAN00014: 14 0.714018 0.877167 1.00000000 :BAN00015: 15 0.720199 0.945089 1.00000000 :BAN00016: 16 0.720199 0.945089 1.00000000 :BAN00017: 17 0.916789 1.020723 1.00000000 :BAN00018: 18 0.916789 1.020723 1.00000000 :BAN00019: 19 1.017770 1.119388 0.77289683 :BAN00020: 20 1.017770 1.119388 0.77289683 :BAN00021: 21 1.032732 1.120076 0.22710317 :BAN00022: 22 1.032732 1.120076 0.22710317 :BAN00023: 23 1.088329 1.120076 0.00000000 :BAN00024: 24 1.088329 1.120076 0.00000000 :BAN00025: 25 1.099652 1.158440 0.00000000 :BAN00026: 26 1.099652 1.158440 0.00000000 :BAN00027: 27 1.108469 1.183028 0.00000000 Energy to separate low and high energystates: 0.54676 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.53479 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.633528 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0371 5.3601 0.6708 3.5553 0.0000 0.0000 0.0000 0.3449 0.3475 0.0000 0.0000 0.0000 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: 1.9577 -2.2294 5.0425 -0.3697 0.0486 0.0263 0.0196 0.0653 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: 0.0794 0.7514 0.3176 0.8091 0.6222 0.8119 3.5356 1.0253 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.606614 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7421 3.7301 0.1002 0.0250 0.0000 0.0000 0.0000 0.0686 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: 1.7084 0.0084 0.1535 -0.2535 0.0367 -0.3191 0.0110 -0.3915 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: 0.0338 0.8093 3.5766 0.7869 0.0635 0.9364 0.0140 0.9352 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.042170 :SUM : SUM OF EIGENVALUES = 4.562403551 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.775311244 Ry :2S 001: 2S -1637.521132105 Ry :2PP001: 2P* -1579.143247434 Ry :2P 001: 2P -1282.204197169 Ry :3S 001: 3S -413.885237139 Ry :3PP001: 3P* -387.434134135 Ry :3P 001: 3P -318.819659944 Ry :3DD001: 3D* -277.262434098 Ry :3D 001: 3D -263.431128504 Ry :4S 001: 4S -105.203761285 Ry :4PP001: 4P* -93.269607752 Ry :4P 001: 4P -75.273860864 Ry :4DD001: 4D* -56.367558444 Ry :4D 001: 4D -53.070979340 Ry :5S 001: 5S -22.529812570 Ry :5PP001: 5P* -17.859207561 Ry :5P 001: 5P -13.526050767 Ry :4FF001: 4F* -28.206011311 Ry :4F 001: 4F -27.338648489 Ry :5DD001: 5D* -6.701513601 Ry :5D 001: 5D -6.054919468 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.529094968 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13805.172407 0.000000 27384598.252958 27398403.425364 :RTO002: 2 9.211652 0.000000 199.001535 208.213187 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8020055 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6311062 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6066145 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.03973 0.99960 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0025180 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.4792421 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5182399 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1923092 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0753782 :DIS : CHARGE DISTANCE ( 0.1923092 for atom 1 spin 1) 0.1338437 :BIG check (qbig,qrms,qtot) 0.641D-01 0.103D+00 0.134D+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 11.56285 DISTAN 0.0188297 :CHARG: CLM CHARGE TOTAL 13.31041 DISTAN 0.0373353 :REDuction and DMIX in Broyd: 0.8651 0.1730 :INFO : Dynamic rescale 0.329D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.7692 Expected 1.0000 Next 0.6271 All 0.8432 :INFO : Bounds 0.296D-01 0.200D+00 0.159D+00 0.296D-01 :DIRM : MEMORY 1/8 RESCALE 3.291 RED 0.769 PRED 1.000 NEXT 0.627 :INFO : DMIXM and Projections 0.296D-01 0.627D+00 :DIRP : |BROYD|= 0.472D-01 |PRATT|= 0.129D-01 ANGLE= 3.6 DEGREES :DIRB : |BROYD|= 0.192D+00 |PRATT|= 0.506D-01 ANGLE= 1.2 DEGREES MSEC1 MIXING SCHEME WITH 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9757222 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.4961039 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5281738 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.938446 ------- NpN.scf0 -------- --------- :ITE023: 23. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.60093E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.99177E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3398444E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3398444E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1629469E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1629469E-02 :DEN : DENSITY INTEGRALS = -21372.444467 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.17502 -4.17502 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.62115 -4.17502 -1.44612 v5,v5c,v5x -5.62115 -4.17502 -1.44612 :VZERY:v0,v0c,v0x -0.91488 0.00000 -0.91488 v5,v5c,v5x -0.91488 0.00000 -0.91488 :VZERX:v0,v0c,v0x -0.91488 0.00000 -0.91488 v5,v5c,v5x -0.91488 0.00000 -0.91488 ------- NpN.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)= -2.2905 E(BOTTOM)= -2.657 E(TOP)= -1.924 LOCAL ORBITAL :E1_0001: E( 1)= -0.2650 E(BOTTOM)= -1.076 E(TOP)= 0.546 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7700 E(BOTTOM)= 0.770 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7250 E(BOTTOM)= 0.725 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.0190 E(BOTTOM)= -0.604 E(TOP)= 0.642 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2541233 -0.2772459 -0.2772459 -0.2772459 -0.0323813 :EIG00006: 0.8107399 0.8107399 0.8107399 1.0048010 1.1344388 :EIG00011: 1.1344388 1.1344388 1.1637162 1.1637162 1.1637162 :EIG00016: 1.2196791 1.2584843 1.2584843 1.2584843 1.3807612 :EIG00021: 1.3807612 1.9334363 3.0401438 3.0401438 3.0401438 :EIG00026: 3.0830134 3.0830134 3.0830134 3.3631277 3.3631277 :EIG00031: 3.4379980 3.6268788 3.6268788 3.6268788 4.0586503 :EIG00036: 4.0586503 4.0586503 4.1906967 4.1906967 4.5804504 :EIG00041: 4.5804504 4.5804504 4.6915033 4.6915033 4.6915033 :EIG00046: 4.7350098 4.8685697 4.8685697 4.8685697 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2541233 -2.2541233 -0.7004633 -0.7004633 -0.0915287 -0.0915287 -0.0915287 -0.0915287 -0.0323813 -0.0323813 0.8055991 0.8055991 0.8138485 0.8138485 0.8138485 0.8138485 0.9962029 0.9962029 1.1312084 1.1312084 1.1320502 1.1320502 1.1320502 1.1320502 1.1509187 1.1509187 1.1509187 1.1509187 1.1819353 1.1819353 1.2196791 1.2196791 1.2581476 1.2581476 1.2581476 1.2581476 1.2794737 1.2794737 1.3831067 1.3831067 1.3831067 1.3831067 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.596952 0.835861 1.00000000 :BAN00013: 13 0.715210 0.882277 1.00000000 :BAN00014: 14 0.715210 0.882277 1.00000000 :BAN00015: 15 0.721401 0.948986 1.00000000 :BAN00016: 16 0.721401 0.948986 1.00000000 :BAN00017: 17 0.916922 1.030966 1.00000000 :BAN00018: 18 0.916922 1.030966 1.00000000 :BAN00019: 19 1.024776 1.131208 0.76716139 :BAN00020: 20 1.024776 1.131208 0.76716139 :BAN00021: 21 1.043089 1.132050 0.23283861 :BAN00022: 22 1.043089 1.132050 0.23283861 :BAN00023: 23 1.098595 1.132050 0.00000000 :BAN00024: 24 1.098595 1.132050 0.00000000 :BAN00025: 25 1.110199 1.163002 0.00000000 :BAN00026: 26 1.110199 1.163002 0.00000000 :BAN00027: 27 1.119790 1.188263 0.00000000 Energy to separate low and high energystates: 0.54695 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.54556 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.572845 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0368 5.3545 0.6724 3.4988 0.0000 0.0000 0.0000 0.3436 0.3504 0.0000 0.0000 0.0000 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: 1.9573 -2.2198 5.0349 -0.3643 0.0488 0.0284 0.0196 0.0682 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: 0.0795 0.7499 0.3196 0.8138 0.6236 0.8153 3.4793 1.0332 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.589968 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7414 3.7130 0.1012 0.0251 0.0000 0.0000 0.0000 0.0688 0.0618 0.0000 0.0000 0.0000 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: 1.7076 0.0102 0.1552 -0.2485 0.0370 -0.3140 0.0110 -0.3869 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: 0.0339 0.8119 3.5578 0.7891 0.0643 0.9429 0.0141 0.9424 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.983021 :SUM : SUM OF EIGENVALUES = 4.646335570 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.745298970 Ry :2S 001: 2S -1637.491096485 Ry :2PP001: 2P* -1579.113212937 Ry :2P 001: 2P -1282.174157639 Ry :3S 001: 3S -413.855685923 Ry :3PP001: 3P* -387.404500016 Ry :3P 001: 3P -318.790250539 Ry :3DD001: 3D* -277.232774737 Ry :3D 001: 3D -263.401521528 Ry :4S 001: 4S -105.176904624 Ry :4PP001: 4P* -93.242723641 Ry :4P 001: 4P -75.247515442 Ry :4DD001: 4D* -56.341144186 Ry :4D 001: 4D -53.044719393 Ry :5S 001: 5S -22.507508451 Ry :5PP001: 5P* -17.837303140 Ry :5P 001: 5P -13.505399575 Ry :4FF001: 4F* -28.179476940 Ry :4F 001: 4F -27.312194000 Ry :5DD001: 5D* -6.682351604 Ry :5D 001: 5D -6.036230488 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.522920097 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13780.249364 0.000000 27384575.455683 27398355.705048 :RTO002: 2 9.195776 0.000000 198.999345 208.195121 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8201862 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.5703974 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5899683 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.98055 1.00019 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9757222 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.4961039 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5281738 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1167008 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0557741 :DIS : CHARGE DISTANCE ( 0.1167008 for atom 1 spin 1) 0.0862375 :BIG check (qbig,qrms,qtot) 0.389D-01 0.647D-01 0.862D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.53736 DISTAN 0.0113865 :CHARG: CLM CHARGE TOTAL 13.31080 DISTAN 0.0230828 :REDuction and DMIX in Broyd: 0.9416 0.1883 :INFO : Dynamic rescale 0.338D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.6115 Expected 0.6271 Next 0.4588 All 0.6173 :INFO : Bounds 0.480D-01 0.200D+00 0.218D+00 0.480D-01 :DIRM : MEMORY 2/8 RESCALE 3.376 RED 0.612 PRED 0.627 NEXT 0.459 :INFO : DMIXM and Projections 0.480D-01 0.459D+00 :DIRP : |BROYD|= 0.845D-01 |PRATT|= 0.130D-01 ANGLE= 28.3 DEGREES :DIRB : |BROYD|= 0.350D+00 |PRATT|= 0.507D-01 ANGLE= 8.7 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9277723 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.5245535 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5476743 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.956057 ------- NpN.scf0 -------- --------- :ITE024: 24. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.59711E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.98985E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3458806E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3458806E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1913849E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1913849E-02 :DEN : DENSITY INTEGRALS = -21376.163811 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.14223 -4.14223 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.59154 -4.14223 -1.44931 v5,v5c,v5x -5.59154 -4.14223 -1.44931 :VZERY:v0,v0c,v0x -0.91252 0.00000 -0.91252 v5,v5c,v5x -0.91252 0.00000 -0.91252 :VZERX:v0,v0c,v0x -0.91252 0.00000 -0.91252 v5,v5c,v5x -0.91252 0.00000 -0.91252 ------- NpN.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)= -2.2730 E(BOTTOM)= -2.642 E(TOP)= -1.904 LOCAL ORBITAL :E1_0001: E( 1)= -0.2530 E(BOTTOM)= -1.068 E(TOP)= 0.562 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7850 E(BOTTOM)= 0.785 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7300 E(BOTTOM)= 0.730 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.0240 E(BOTTOM)= -0.600 E(TOP)= 0.648 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2372496 -0.2660200 -0.2660200 -0.2660200 -0.0280080 :EIG00006: 0.8187683 0.8187683 0.8187683 1.0191334 1.1563037 :EIG00011: 1.1563037 1.1563037 1.1643736 1.1643736 1.1643736 :EIG00016: 1.2200727 1.2780607 1.2780607 1.2780607 1.3846352 :EIG00021: 1.3846352 1.9367301 3.0415909 3.0415909 3.0415909 :EIG00026: 3.0862599 3.0862599 3.0862599 3.3638477 3.3638477 :EIG00031: 3.4379619 3.6335755 3.6335755 3.6335755 4.0600596 :EIG00036: 4.0600596 4.0600596 4.1972247 4.1972247 4.5821133 :EIG00041: 4.5821133 4.5821133 4.6927460 4.6927460 4.6927460 :EIG00046: 4.7385362 4.8684297 4.8684297 4.8684297 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2372496 -2.2372496 -0.6871511 -0.6871511 -0.0813167 -0.0813167 -0.0813167 -0.0813167 -0.0280080 -0.0280080 0.8129326 0.8129326 0.8224386 0.8224386 0.8224386 0.8224386 1.0112563 1.0112563 1.1517409 1.1517409 1.1517409 1.1517409 1.1524120 1.1524120 1.1535692 1.1535692 1.1535692 1.1535692 1.1824468 1.1824468 1.2200727 1.2200727 1.2776988 1.2776988 1.2776988 1.2776988 1.2993046 1.2993046 1.3869005 1.3869005 1.3869005 1.3869005 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.598458 0.842570 1.00000000 :BAN00013: 13 0.718667 0.890525 1.00000000 :BAN00014: 14 0.718667 0.890525 1.00000000 :BAN00015: 15 0.724890 0.956746 1.00000000 :BAN00016: 16 0.724890 0.956746 1.00000000 :BAN00017: 17 0.917593 1.049149 1.00000000 :BAN00018: 18 0.917593 1.049149 1.00000000 :BAN00019: 19 1.036869 1.151741 0.75610274 :BAN00020: 20 1.036869 1.151741 0.75610274 :BAN00021: 21 1.061631 1.151741 0.24389726 :BAN00022: 22 1.061631 1.151741 0.24389726 :BAN00023: 23 1.117085 1.152412 0.00000000 :BAN00024: 24 1.117085 1.152412 0.00000000 :BAN00025: 25 1.129208 1.171588 0.00000000 :BAN00026: 26 1.129208 1.171588 0.00000000 :BAN00027: 27 1.140298 1.198505 0.00000000 Energy to separate low and high energystates: 0.54846 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.56486 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.445362 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0365 5.3457 0.6739 3.3791 0.0000 0.0000 0.0000 0.3417 0.3539 0.0000 0.0000 0.0000 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: 1.9566 -2.2025 5.0218 -0.3542 0.0493 0.0337 0.0195 0.0750 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: 0.0799 0.7580 0.3239 0.8207 0.6246 0.8210 3.3596 1.0466 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.568013 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7400 3.6913 0.1023 0.0252 0.0000 0.0000 0.0000 0.0690 0.0631 0.0000 0.0000 0.0000 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: 1.7059 0.0150 0.1580 -0.2392 0.0374 -0.3043 0.0110 -0.3780 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: 0.0341 0.8219 3.5334 0.7948 0.0649 0.9516 0.0142 0.9533 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.862251 :SUM : SUM OF EIGENVALUES = 4.777822532 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.695245378 Ry :2S 001: 2S -1637.440704296 Ry :2PP001: 2P* -1579.062901350 Ry :2P 001: 2P -1282.123764127 Ry :3S 001: 3S -413.805581058 Ry :3PP001: 3P* -387.354300173 Ry :3P 001: 3P -318.740344808 Ry :3DD001: 3D* -277.182547293 Ry :3D 001: 3D -263.351354403 Ry :4S 001: 4S -105.130772612 Ry :4PP001: 4P* -93.196553920 Ry :4P 001: 4P -75.202156996 Ry :4DD001: 4D* -56.295684498 Ry :4D 001: 4D -52.999491578 Ry :5S 001: 5S -22.468422178 Ry :5PP001: 5P* -17.798877085 Ry :5P 001: 5P -13.469045316 Ry :4FF001: 4F* -28.133808076 Ry :4F 001: 4F -27.266646161 Ry :5DD001: 5D* -6.648516069 Ry :5D 001: 5D -6.003195308 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.510795788 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13737.947373 0.000000 27384541.168059 27398279.115431 :RTO002: 2 9.165376 0.000000 198.996706 208.162083 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8488540 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.4428702 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5680133 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.85974 1.00140 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9277723 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.5245535 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5476743 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0561748 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0324862 :DIS : CHARGE DISTANCE ( 0.0561748 for atom 1 spin 1) 0.0443305 :BIG check (qbig,qrms,qtot) 0.187D-01 0.324D-01 0.443D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.50751 DISTAN 0.0288205 :CHARG: CLM CHARGE TOTAL 13.31143 DISTAN 0.0128143 :REDuction and DMIX in Broyd: 1.0152 0.2000 :INFO : Dynamic rescale 0.256D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 1.8323 Expected 0.4588 Next 0.6294 All 0.7385 :INFO : Bounds 0.650D-01 0.200D+00 0.159D+00 0.650D-01 :DIRM : MEMORY 3/8 RESCALE 2.560 RED 1.832 PRED 0.459 NEXT 0.629 :INFO : DMIXM and Projections 0.650D-01 0.629D+00 :DIRP : |BROYD|= 0.300D-01 |PRATT|= 0.338D-01 ANGLE= 5.8 DEGREES :DIRB : |BROYD|= 0.629D-01 |PRATT|= 0.500D-01 ANGLE= 25.9 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9346954 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.5170563 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5482482 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57852.022798 ------- NpN.scf0 -------- --------- :ITE025: 25. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.59892E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.99253E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3458109E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3458109E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1943736E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1943736E-02 :DEN : DENSITY INTEGRALS = -21375.399737 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.15361 -4.15361 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60440 -4.15361 -1.45079 v5,v5c,v5x -5.60440 -4.15361 -1.45079 :VZERY:v0,v0c,v0x -0.91329 0.00000 -0.91329 v5,v5c,v5x -0.91329 0.00000 -0.91329 :VZERX:v0,v0c,v0x -0.91329 0.00000 -0.91329 v5,v5c,v5x -0.91329 0.00000 -0.91329 ------- NpN.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)= -2.2755 E(BOTTOM)= -2.644 E(TOP)= -1.907 LOCAL ORBITAL :E1_0001: E( 1)= -0.2540 E(BOTTOM)= -1.068 E(TOP)= 0.560 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7850 E(BOTTOM)= 0.785 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7300 E(BOTTOM)= 0.730 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.0260 E(BOTTOM)= -0.598 E(TOP)= 0.650 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2395836 -0.2671665 -0.2671665 -0.2671665 -0.0260529 :EIG00006: 0.8195455 0.8195455 0.8195455 1.0170674 1.1528853 :EIG00011: 1.1528853 1.1528853 1.1653799 1.1653799 1.1653799 :EIG00016: 1.2216705 1.2759755 1.2759755 1.2759755 1.3853271 :EIG00021: 1.3853271 1.9369100 3.0429226 3.0429226 3.0429226 :EIG00026: 3.0869989 3.0869989 3.0869989 3.3650358 3.3650358 :EIG00031: 3.4395305 3.6343636 3.6343636 3.6343636 4.0610078 :EIG00036: 4.0610078 4.0610078 4.1981682 4.1981682 4.5831992 :EIG00041: 4.5831992 4.5831992 4.6937354 4.6937354 4.6937354 :EIG00046: 4.7394080 4.8701021 4.8701021 4.8701021 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2395836 -2.2395836 -0.6887542 -0.6887542 -0.0822300 -0.0822300 -0.0822300 -0.0822300 -0.0260529 -0.0260529 0.8139462 0.8139462 0.8230245 0.8230245 0.8230245 0.8230245 1.0090545 1.0090545 1.1491139 1.1491139 1.1503074 1.1503074 1.1503074 1.1503074 1.1527141 1.1527141 1.1527141 1.1527141 1.1834885 1.1834885 1.2216705 1.2216705 1.2755829 1.2755829 1.2755830 1.2755830 1.2971022 1.2971022 1.3876053 1.3876053 1.3876053 1.3876053 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.600171 0.843715 1.00000000 :BAN00013: 13 0.720470 0.891880 1.00000000 :BAN00014: 14 0.720470 0.891880 1.00000000 :BAN00015: 15 0.726720 0.957695 1.00000000 :BAN00016: 16 0.726720 0.957695 1.00000000 :BAN00017: 17 0.918562 1.046498 1.00000000 :BAN00018: 18 0.918562 1.046498 1.00000000 :BAN00019: 19 1.035594 1.149114 0.75806517 :BAN00020: 20 1.035594 1.149114 0.75806517 :BAN00021: 21 1.059008 1.150307 0.24193483 :BAN00022: 22 1.059008 1.150307 0.24193483 :BAN00023: 23 1.114493 1.150307 0.00000000 :BAN00024: 24 1.114493 1.150307 0.00000000 :BAN00025: 25 1.126292 1.170957 0.00000000 :BAN00026: 26 1.126292 1.170957 0.00000000 :BAN00027: 27 1.137347 1.197610 0.00000000 Energy to separate low and high energystates: 0.55017 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.56207 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.462275 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0367 5.3470 0.6734 3.3950 0.0000 0.0000 0.0000 0.3426 0.3524 0.0000 0.0000 0.0000 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: 1.9568 -2.2049 5.0251 -0.3551 0.0493 0.0355 0.0196 0.0768 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: 0.0799 0.7626 0.3220 0.8177 0.6241 0.8222 3.3755 1.0447 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.552910 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7396 3.6773 0.1017 0.0252 0.0000 0.0000 0.0000 0.0689 0.0624 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7056 0.0170 0.1570 -0.2399 0.0373 -0.3051 0.0110 -0.3787 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: 0.0340 0.8229 3.5203 0.7955 0.0644 0.9512 0.0142 0.9515 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.856027 :SUM : SUM OF EIGENVALUES = 4.759581198 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.708099722 Ry :2S 001: 2S -1637.453213950 Ry :2PP001: 2P* -1579.075500817 Ry :2P 001: 2P -1282.136277126 Ry :3S 001: 3S -413.817251256 Ry :3PP001: 3P* -387.366057640 Ry :3P 001: 3P -318.751910112 Ry :3DD001: 3D* -277.194333265 Ry :3D 001: 3D -263.363085541 Ry :4S 001: 4S -105.140677600 Ry :4PP001: 4P* -93.206480175 Ry :4P 001: 4P -75.211750285 Ry :4DD001: 4D* -56.305323026 Ry :4D 001: 4D -53.009034018 Ry :5S 001: 5S -22.475730679 Ry :5PP001: 5P* -17.806006580 Ry :5P 001: 5P -13.475617232 Ry :4FF001: 4F* -28.143485598 Ry :4F 001: 4F -27.276275139 Ry :5DD001: 5D* -6.654487318 Ry :5D 001: 5D -6.008976877 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.509901536 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13747.165840 0.000000 27384555.334599 27398302.500439 :RTO002: 2 9.162914 0.000000 198.998576 208.161490 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8408206 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.4597922 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5529103 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.85352 1.00147 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9346954 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.5170563 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5482482 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0416322 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0265039 :DIS : CHARGE DISTANCE ( 0.0416322 for atom 1 spin 1) 0.0340681 :BIG check (qbig,qrms,qtot) 0.139D-01 0.247D-01 0.341D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.53639 DISTAN 0.0287445 :CHARG: CLM CHARGE TOTAL 13.31121 DISTAN 0.0097562 :REDuction and DMIX in Broyd: 1.0341 0.2000 :INFO : Dynamic rescale 0.217D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.8872 Expected 0.6294 Next 0.4832 All 0.8580 :INFO : Bounds 0.758D-01 0.200D+00 0.207D+00 0.758D-01 :DIRM : MEMORY 4/8 RESCALE 2.173 RED 0.887 PRED 0.629 NEXT 0.483 :INFO : DMIXM and Projections 0.758D-01 0.483D+00 :DIRP : |BROYD|= 0.936D-01 |PRATT|= 0.333D-01 ANGLE= 11.1 DEGREES :DIRB : |BROYD|= 0.168D+00 |PRATT|= 0.467D-01 ANGLE= 25.7 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9359576 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.5063181 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5577243 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57852.034482 ------- NpN.scf0 -------- --------- :ITE026: 26. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.60389E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.10011E+01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3483216E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3483216E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2258693E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2258693E-02 :DEN : DENSITY INTEGRALS = -21374.860655 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.17945 -4.17945 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.63744 -4.17945 -1.45799 v5,v5c,v5x -5.63744 -4.17945 -1.45799 :VZERY:v0,v0c,v0x -0.91491 0.00000 -0.91491 v5,v5c,v5x -0.91491 0.00000 -0.91491 :VZERX:v0,v0c,v0x -0.91491 0.00000 -0.91491 v5,v5c,v5x -0.91491 0.00000 -0.91491 ------- NpN.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)= -2.2740 E(BOTTOM)= -2.642 E(TOP)= -1.906 LOCAL ORBITAL :E1_0001: E( 1)= -0.2520 E(BOTTOM)= -1.066 E(TOP)= 0.562 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7850 E(BOTTOM)= 0.785 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7350 E(BOTTOM)= 0.735 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.0360 E(BOTTOM)= -0.588 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2377933 -0.2643560 -0.2643560 -0.2643560 -0.0176879 :EIG00006: 0.8261142 0.8261142 0.8261142 1.0183954 1.1536860 :EIG00011: 1.1536860 1.1536860 1.1698885 1.1698885 1.1698885 :EIG00016: 1.2276189 1.2795996 1.2795996 1.2795996 1.3903505 :EIG00021: 1.3903505 1.9406644 3.0491530 3.0491530 3.0491530 :EIG00026: 3.0917456 3.0917456 3.0917456 3.3701637 3.3701637 :EIG00031: 3.4453890 3.6408657 3.6408657 3.6408657 4.0668574 :EIG00036: 4.0668574 4.0668574 4.2049087 4.2049087 4.5884492 :EIG00041: 4.5884492 4.5884492 4.6984479 4.6984479 4.6984479 :EIG00046: 4.7446115 4.8762158 4.8762158 4.8762158 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2377933 -2.2377933 -0.6863690 -0.6863690 -0.0791816 -0.0791816 -0.0791816 -0.0791816 -0.0176879 -0.0176879 0.8208903 0.8208903 0.8292903 0.8292903 0.8292903 0.8292903 1.0103035 1.0103035 1.1499853 1.1499853 1.1514108 1.1514108 1.1514108 1.1514108 1.1571956 1.1571956 1.1571956 1.1571956 1.1880390 1.1880390 1.2276189 1.2276189 1.2791131 1.2791131 1.2791131 1.2791131 1.3004796 1.3004796 1.3926318 1.3926318 1.3926318 1.3926318 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.606855 0.850751 1.00000000 :BAN00013: 13 0.728118 0.896636 1.00000000 :BAN00014: 14 0.728118 0.896636 1.00000000 :BAN00015: 15 0.734448 0.964527 1.00000000 :BAN00016: 16 0.734448 0.964527 1.00000000 :BAN00017: 17 0.922919 1.047847 1.00000000 :BAN00018: 18 0.922919 1.047847 1.00000000 :BAN00019: 19 1.038243 1.149985 0.75914985 :BAN00020: 20 1.038243 1.149985 0.75914985 :BAN00021: 21 1.060686 1.151411 0.24085015 :BAN00022: 22 1.060686 1.151411 0.24085015 :BAN00023: 23 1.116200 1.151411 0.00000000 :BAN00024: 24 1.116200 1.151411 0.00000000 :BAN00025: 25 1.127250 1.174118 0.00000000 :BAN00026: 26 1.127250 1.174118 0.00000000 :BAN00027: 27 1.138978 1.200923 0.00000000 Energy to separate low and high energystates: 0.55685 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.56361 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.455668 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0371 5.3485 0.6725 3.3874 0.0000 0.0000 0.0000 0.3441 0.3498 0.0000 0.0000 0.0000 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: 1.9570 -2.2030 5.0287 -0.3520 0.0495 0.0437 0.0197 0.0859 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: 0.0801 0.7613 0.3198 0.8267 0.6230 0.8271 3.3677 1.0457 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.527367 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7382 3.6549 0.1002 0.0250 0.0000 0.0000 0.0000 0.0686 0.0610 0.0000 0.0000 0.0000 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: 1.7042 0.0257 0.1555 -0.2366 0.0371 -0.3018 0.0110 -0.3754 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: 0.0339 0.8302 3.4993 0.8030 0.0630 0.9539 0.0140 0.9545 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.817135 :SUM : SUM OF EIGENVALUES = 4.852986195 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.723760746 Ry :2S 001: 2S -1637.467595868 Ry :2PP001: 2P* -1579.090213244 Ry :2P 001: 2P -1282.150670006 Ry :3S 001: 3S -413.829076585 Ry :3PP001: 3P* -387.378115813 Ry :3P 001: 3P -318.763498574 Ry :3DD001: 3D* -277.206469411 Ry :3D 001: 3D -263.375075668 Ry :4S 001: 4S -105.148823978 Ry :4PP001: 4P* -93.214675820 Ry :4P 001: 4P -75.219279900 Ry :4DD001: 4D* -56.312946790 Ry :4D 001: 4D -53.016464147 Ry :5S 001: 5S -22.478994884 Ry :5PP001: 5P* -17.809018681 Ry :5P 001: 5P -13.477852939 Ry :4FF001: 4F* -28.151127679 Ry :4F 001: 4F -27.283821405 Ry :5DD001: 5D* -6.656030860 Ry :5D 001: 5D -6.010304257 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.503529770 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13756.631188 0.000000 27384583.964504 27398340.595692 :RTO002: 2 9.148665 0.000000 199.005406 208.154070 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8340777 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.4531950 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5273674 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.81464 1.00186 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9359576 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.5063181 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5577243 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0380139 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0302958 :DIS : CHARGE DISTANCE ( 0.0380139 for atom 1 spin 1) 0.0341549 :BIG check (qbig,qrms,qtot) 0.127D-01 0.243D-01 0.342D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.63262 DISTAN 0.0315597 :CHARG: CLM CHARGE TOTAL 13.31078 DISTAN 0.0094229 :REDuction and DMIX in Broyd: 1.0340 0.2000 :INFO : Dynamic rescale 0.196D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 1.0340 Expected 0.4832 Next 0.2869 All 1.0283 :INFO : Bounds 0.737D-01 0.200D+00 0.349D+00 0.737D-01 :DIRM : MEMORY 5/8 RESCALE 1.956 RED 1.034 PRED 0.483 NEXT 0.287 :INFO : DMIXM and Projections 0.737D-01 0.287D+00 :DIRP : |BROYD|= 0.131D+00 |PRATT|= 0.320D-01 ANGLE= 12.2 DEGREES :DIRB : |BROYD|= 0.219D+00 |PRATT|= 0.443D-01 ANGLE= 36.9 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9457229 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.4898337 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5644434 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57852.030675 ------- NpN.scf0 -------- --------- :ITE027: 27. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.61225E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.10136E+01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3503199E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3503199E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2722276E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2722276E-02 :DEN : DENSITY INTEGRALS = -21374.280633 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.22378 -4.22378 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.69195 -4.22378 -1.46816 v5,v5c,v5x -5.69195 -4.22378 -1.46816 :VZERY:v0,v0c,v0x -0.91768 0.00000 -0.91768 v5,v5c,v5x -0.91768 0.00000 -0.91768 :VZERX:v0,v0c,v0x -0.91768 0.00000 -0.91768 v5,v5c,v5x -0.91768 0.00000 -0.91768 ------- NpN.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)= -2.2705 E(BOTTOM)= -2.638 E(TOP)= -1.903 LOCAL ORBITAL :E1_0001: E( 1)= -0.2470 E(BOTTOM)= -1.060 E(TOP)= 0.566 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7900 E(BOTTOM)= 0.790 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7400 E(BOTTOM)= 0.740 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.0460 E(BOTTOM)= -0.578 E(TOP)= 0.670 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2345374 -0.2595962 -0.2595962 -0.2595962 -0.0077696 :EIG00006: 0.8341307 0.8341307 0.8341307 1.0212603 1.1555050 :EIG00011: 1.1555050 1.1555050 1.1772625 1.1772625 1.1772625 :EIG00016: 1.2360941 1.2840998 1.2840998 1.2840998 1.3980581 :EIG00021: 1.3980581 1.9470674 3.0578557 3.0578557 3.0578557 :EIG00026: 3.0990678 3.0990678 3.0990678 3.3783424 3.3783424 :EIG00031: 3.4541924 3.6495026 3.6495026 3.6495026 4.0749428 :EIG00036: 4.0749428 4.0749428 4.2141098 4.2141098 4.5966206 :EIG00041: 4.5966206 4.5966206 4.7062400 4.7062400 4.7062400 :EIG00046: 4.7521783 4.8853191 4.8853191 4.8853191 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2345374 -2.2345374 -0.6822127 -0.6822127 -0.0741011 -0.0741011 -0.0741011 -0.0741011 -0.0077696 -0.0077696 0.8292974 0.8292974 0.8369915 0.8369915 0.8369915 0.8369915 1.0130284 1.0130284 1.1519270 1.1519270 1.1535081 1.1535081 1.1535082 1.1535082 1.1645304 1.1645304 1.1645304 1.1645304 1.1954679 1.1954679 1.2360941 1.2360941 1.2835400 1.2835400 1.2835400 1.2835400 1.3047675 1.3047675 1.4003479 1.4003479 1.4003479 1.4003479 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.615869 0.859250 1.00000000 :BAN00013: 13 0.737641 0.904486 1.00000000 :BAN00014: 14 0.737641 0.904486 1.00000000 :BAN00015: 15 0.744027 0.972647 1.00000000 :BAN00016: 16 0.744027 0.972647 1.00000000 :BAN00017: 17 0.930161 1.050459 1.00000000 :BAN00018: 18 0.930161 1.050459 1.00000000 :BAN00019: 19 1.042740 1.151927 0.76162123 :BAN00020: 20 1.042740 1.151927 0.76162123 :BAN00021: 21 1.063747 1.153508 0.23837877 :BAN00022: 22 1.063747 1.153508 0.23837877 :BAN00023: 23 1.119205 1.153508 0.00000000 :BAN00024: 24 1.119205 1.153508 0.00000000 :BAN00025: 25 1.129288 1.179481 0.00000000 :BAN00026: 26 1.129288 1.179481 0.00000000 :BAN00027: 27 1.141877 1.206327 0.00000000 Energy to separate low and high energystates: 0.56587 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.56646 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.440668 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0374 5.3499 0.6662 3.3771 0.0000 0.0000 0.0000 0.3445 0.3427 0.0000 0.0000 0.0000 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: 1.9573 -2.1998 5.0333 -0.3469 0.0495 0.0533 0.0199 0.0963 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: 0.0801 0.7716 0.3166 0.8347 0.6167 0.8332 3.3572 1.0478 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.502899 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7372 3.6341 0.0977 0.0247 0.0000 0.0000 0.0000 0.0681 0.0586 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7036 0.0358 0.1539 -0.2312 0.0369 -0.2965 0.0110 -0.3701 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: 0.0336 0.8365 3.4802 0.8112 0.0608 0.9587 0.0138 0.9590 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.756780 :SUM : SUM OF EIGENVALUES = 4.969242266 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.740756305 Ry :2S 001: 2S -1637.483301147 Ry :2PP001: 2P* -1579.106254882 Ry :2P 001: 2P -1282.166387162 Ry :3S 001: 3S -413.842148993 Ry :3PP001: 3P* -387.391429204 Ry :3P 001: 3P -318.776323591 Ry :3DD001: 3D* -277.219864610 Ry :3D 001: 3D -263.388319501 Ry :4S 001: 4S -105.158005649 Ry :4PP001: 4P* -93.223908402 Ry :4P 001: 4P -75.227792092 Ry :4DD001: 4D* -56.321556704 Ry :4D 001: 4D -53.024863518 Ry :5S 001: 5S -22.482646339 Ry :5PP001: 5P* -17.812356392 Ry :5P 001: 5P -13.480224181 Ry :4FF001: 4F* -28.159754764 Ry :4F 001: 4F -27.292344282 Ry :5DD001: 5D* -6.657495567 Ry :5D 001: 5D -6.011484747 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.501055283 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13768.309075 0.000000 27384615.622332 27398383.931408 :RTO002: 2 9.145447 0.000000 199.017754 208.163202 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8131921 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.4382078 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5028989 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.75430 1.00246 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9457229 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.4898337 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5644434 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0403265 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0468696 :DIS : CHARGE DISTANCE ( 0.0468696 for atom 2 spin 1) 0.0435980 :BIG check (qbig,qrms,qtot) 0.156D-01 0.309D-01 0.436D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.79084 DISTAN 0.0364010 :CHARG: CLM CHARGE TOTAL 13.31019 DISTAN 0.0112080 :REDuction and DMIX in Broyd: 1.0165 0.2000 :INFO : Dynamic rescale 0.184D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 1.1716 Expected 0.2869 Next 0.2536 All 1.1719 :INFO : Bounds 0.629D-01 0.200D+00 0.394D+00 0.629D-01 :DIRM : MEMORY 6/8 RESCALE 1.838 RED 1.172 PRED 0.287 NEXT 0.254 :INFO : DMIXM and Projections 0.629D-01 0.254D+00 :DIRP : |BROYD|= 0.385D-02 |PRATT|= 0.296D-01 ANGLE= 56.0 DEGREES :DIRB : |BROYD|= 0.167D-01 |PRATT|= 0.430D-01 ANGLE= 58.7 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9475741 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.4900837 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5623422 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57852.038981 ------- NpN.scf0 -------- --------- :ITE028: 28. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.61245E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.10133E+01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3499848E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3499848E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2693010E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2693010E-02 :DEN : DENSITY INTEGRALS = -21374.386203 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.22496 -4.22496 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.69295 -4.22496 -1.46799 v5,v5c,v5x -5.69295 -4.22496 -1.46799 :VZERY:v0,v0c,v0x -0.91777 0.00000 -0.91777 v5,v5c,v5x -0.91777 0.00000 -0.91777 :VZERX:v0,v0c,v0x -0.91777 0.00000 -0.91777 v5,v5c,v5x -0.91777 0.00000 -0.91777 ------- NpN.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)= -2.2705 E(BOTTOM)= -2.638 E(TOP)= -1.903 LOCAL ORBITAL :E1_0001: E( 1)= -0.2470 E(BOTTOM)= -1.060 E(TOP)= 0.566 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7900 E(BOTTOM)= 0.790 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7400 E(BOTTOM)= 0.740 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.0460 E(BOTTOM)= -0.578 E(TOP)= 0.670 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2341982 -0.2593292 -0.2593292 -0.2593292 -0.0084721 :EIG00006: 0.8337175 0.8337175 0.8337175 1.0216765 1.1559290 :EIG00011: 1.1559290 1.1559290 1.1774283 1.1774283 1.1774283 :EIG00016: 1.2359539 1.2840402 1.2840402 1.2840402 1.3981238 :EIG00021: 1.3981238 1.9473615 3.0577775 3.0577775 3.0577775 :EIG00026: 3.0991347 3.0991347 3.0991347 3.3784541 3.3784541 :EIG00031: 3.4541580 3.6492724 3.6492724 3.6492724 4.0749890 :EIG00036: 4.0749890 4.0749890 4.2138587 4.2138587 4.5966988 :EIG00041: 4.5966988 4.5966988 4.7064044 4.7064044 4.7064044 :EIG00046: 4.7521345 4.8852741 4.8852741 4.8852741 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2341982 -2.2341982 -0.6819119 -0.6819119 -0.0738555 -0.0738555 -0.0738555 -0.0738555 -0.0084721 -0.0084721 0.8288244 0.8288244 0.8366270 0.8366270 0.8366270 0.8366270 1.0134491 1.0134491 1.1523480 1.1523480 1.1538825 1.1538825 1.1538825 1.1538825 1.1646979 1.1646979 1.1646979 1.1646979 1.1956299 1.1956299 1.2359539 1.2359539 1.2834944 1.2834944 1.2834944 1.2834944 1.3047529 1.3047529 1.4004140 1.4004140 1.4004140 1.4004140 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.615587 0.858758 1.00000000 :BAN00013: 13 0.737120 0.904654 1.00000000 :BAN00014: 14 0.737120 0.904654 1.00000000 :BAN00015: 15 0.743488 0.972158 1.00000000 :BAN00016: 16 0.743488 0.972158 1.00000000 :BAN00017: 17 0.930360 1.050850 1.00000000 :BAN00018: 18 0.930360 1.050850 1.00000000 :BAN00019: 19 1.043041 1.152348 0.76156057 :BAN00020: 20 1.043041 1.152348 0.76156057 :BAN00021: 21 1.064098 1.153882 0.23843943 :BAN00022: 22 1.064098 1.153882 0.23843943 :BAN00023: 23 1.119539 1.153882 0.00000000 :BAN00024: 24 1.119539 1.153882 0.00000000 :BAN00025: 25 1.129688 1.179732 0.00000000 :BAN00026: 26 1.129688 1.179732 0.00000000 :BAN00027: 27 1.142221 1.206518 0.00000000 Energy to separate low and high energystates: 0.56559 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.56682 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.440068 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0373 5.3498 0.6650 3.3779 0.0000 0.0000 0.0000 0.3441 0.3419 0.0000 0.0000 0.0000 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: 1.9573 -2.1995 5.0329 -0.3467 0.0495 0.0526 0.0198 0.0955 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: 0.0801 0.7701 0.3169 0.8354 0.6156 0.8329 3.3580 1.0481 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.508920 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7376 3.6398 0.0977 0.0247 0.0000 0.0000 0.0000 0.0681 0.0586 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7040 0.0350 0.1541 -0.2310 0.0370 -0.2963 0.0110 -0.3699 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: 0.0336 0.8373 3.4857 0.8109 0.0608 0.9588 0.0138 0.9593 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.760695 :SUM : SUM OF EIGENVALUES = 4.975136063 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.738407736 Ry :2S 001: 2S -1637.481119063 Ry :2PP001: 2P* -1579.104030208 Ry :2P 001: 2P -1282.164203632 Ry :3S 001: 3S -413.840295602 Ry :3PP001: 3P* -387.389545596 Ry :3P 001: 3P -318.774501246 Ry :3DD001: 3D* -277.217971130 Ry :3D 001: 3D -263.386444929 Ry :4S 001: 4S -105.156631718 Ry :4PP001: 4P* -93.222527932 Ry :4P 001: 4P -75.226496087 Ry :4DD001: 4D* -56.320248068 Ry :4D 001: 4D -53.023579201 Ry :5S 001: 5S -22.481851781 Ry :5PP001: 5P* -17.811588355 Ry :5P 001: 5P -13.479537773 Ry :4FF001: 4F* -28.158441908 Ry :4F 001: 4F -27.291043495 Ry :5DD001: 5D* -6.656877068 Ry :5D 001: 5D -6.010887321 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.502677469 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13767.127488 0.000000 27384612.131826 27398379.259314 :RTO002: 2 9.150127 0.000000 199.017954 208.168081 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8116863 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.4376065 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5089198 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.75821 1.00242 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9475741 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.4900837 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5623422 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0406613 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0406012 :DIS : CHARGE DISTANCE ( 0.0406613 for atom 1 spin 1) 0.0406313 :BIG check (qbig,qrms,qtot) 0.136D-01 0.287D-01 0.406D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.79423 DISTAN 0.0353147 :CHARG: CLM CHARGE TOTAL 13.31019 DISTAN 0.0101534 :REDuction and DMIX in Broyd: 1.0220 0.2000 :INFO : Dynamic rescale 0.175D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.9386 Expected 0.2536 Next 0.2290 All 0.9354 :INFO : Bounds 0.672D-01 0.200D+00 0.437D+00 0.672D-01 :DIRM : MEMORY 7/8 RESCALE 1.751 RED 0.939 PRED 0.254 NEXT 0.229 :INFO : DMIXM and Projections 0.672D-01 0.229D+00 :DIRP : |BROYD|= 0.872D-01 |PRATT|= 0.293D-01 ANGLE= 5.1 DEGREES :DIRB : |BROYD|= 0.109D+00 |PRATT|= 0.420D-01 ANGLE= 30.8 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9608275 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.4829132 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5562594 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57852.032226 ------- NpN.scf0 -------- --------- :ITE029: 29. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.61868E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.10197E+01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3513352E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3513352E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2800374E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2800374E-02 :DEN : DENSITY INTEGRALS = -21374.968264 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.25836 -4.25836 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.73219 -4.25836 -1.47383 v5,v5c,v5x -5.73219 -4.25836 -1.47383 :VZERY:v0,v0c,v0x -0.91987 0.00000 -0.91987 v5,v5c,v5x -0.91987 0.00000 -0.91987 :VZERX:v0,v0c,v0x -0.91987 0.00000 -0.91987 v5,v5c,v5x -0.91987 0.00000 -0.91987 ------- NpN.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)= -2.2645 E(BOTTOM)= -2.632 E(TOP)= -1.897 LOCAL ORBITAL :E1_0001: E( 1)= -0.2410 E(BOTTOM)= -1.054 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7950 E(BOTTOM)= 0.795 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.0490 E(BOTTOM)= -0.574 E(TOP)= 0.672 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2284770 -0.2535771 -0.2535771 -0.2535771 -0.0039900 :EIG00006: 0.8385730 0.8385730 0.8385730 1.0274868 1.1617303 :EIG00011: 1.1617303 1.1617303 1.1833776 1.1833776 1.1833776 :EIG00016: 1.2415037 1.2893304 1.2893304 1.2893304 1.4039801 :EIG00021: 1.4039801 1.9537049 3.0638858 3.0638858 3.0638858 :EIG00026: 3.1049161 3.1049161 3.1049161 3.3845351 3.3845351 :EIG00031: 3.4601698 3.6552726 3.6552726 3.6552726 4.0808909 :EIG00036: 4.0808909 4.0808909 4.2195787 4.2195787 4.6027180 :EIG00041: 4.6027180 4.6027180 4.7126627 4.7126627 4.7126627 :EIG00046: 4.7579079 4.8913698 4.8913698 4.8913698 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2284770 -2.2284770 -0.6761776 -0.6761776 -0.0681009 -0.0681009 -0.0681009 -0.0681009 -0.0039900 -0.0039900 0.8336081 0.8336081 0.8415415 0.8415415 0.8415415 0.8415415 1.0192570 1.0192570 1.1581545 1.1581545 1.1596250 1.1596250 1.1596250 1.1596250 1.1706439 1.1706439 1.1706439 1.1706439 1.2015824 1.2015824 1.2415037 1.2415037 1.2887958 1.2887958 1.2887958 1.2887958 1.3101059 1.3101059 1.4062720 1.4062720 1.4062720 1.4062720 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.620877 0.863493 1.00000000 :BAN00013: 13 0.741948 0.909876 1.00000000 :BAN00014: 14 0.741948 0.909876 1.00000000 :BAN00015: 15 0.748287 0.976835 1.00000000 :BAN00016: 16 0.748287 0.976835 1.00000000 :BAN00017: 17 0.936429 1.056659 1.00000000 :BAN00018: 18 0.936429 1.056659 1.00000000 :BAN00019: 19 1.048952 1.158155 0.76185973 :BAN00020: 20 1.048952 1.158155 0.76185973 :BAN00021: 21 1.069962 1.159625 0.23814027 :BAN00022: 22 1.069962 1.159625 0.23814027 :BAN00023: 23 1.125328 1.159625 0.00000000 :BAN00024: 24 1.125328 1.159625 0.00000000 :BAN00025: 25 1.135395 1.185616 0.00000000 :BAN00026: 26 1.135395 1.185616 0.00000000 :BAN00027: 27 1.148098 1.212332 0.00000000 Energy to separate low and high energystates: 0.57088 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.57268 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.395945 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0370 5.3477 0.6545 3.3466 0.0000 0.0000 0.0000 0.3420 0.3331 0.0000 0.0000 0.0000 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: 1.9572 -2.1938 5.0328 -0.3409 0.0493 0.0570 0.0198 0.0999 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: 0.0798 0.7793 0.3149 0.8426 0.6052 0.8359 3.3268 1.0521 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.498180 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7379 3.6308 0.0959 0.0244 0.0000 0.0000 0.0000 0.0678 0.0568 0.0000 0.0000 0.0000 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: 1.7047 0.0394 0.1543 -0.2253 0.0370 -0.2905 0.0110 -0.3644 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: 0.0332 0.8401 3.4765 0.8146 0.0590 0.9657 0.0135 0.9650 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.682314 :SUM : SUM OF EIGENVALUES = 5.024089615 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.732650988 Ry :2S 001: 2S -1637.475232688 Ry :2PP001: 2P* -1579.098178474 Ry :2P 001: 2P -1282.158317663 Ry :3S 001: 3S -413.834194302 Ry :3PP001: 3P* -387.383458104 Ry :3P 001: 3P -318.768394118 Ry :3DD001: 3D* -277.211889768 Ry :3D 001: 3D -263.380354829 Ry :4S 001: 4S -105.150506918 Ry :4PP001: 4P* -93.216404487 Ry :4P 001: 4P -75.220373037 Ry :4DD001: 4D* -56.314125269 Ry :4D 001: 4D -53.017455859 Ry :5S 001: 5S -22.475744917 Ry :5PP001: 5P* -17.805495310 Ry :5P 001: 5P -13.473488391 Ry :4FF001: 4F* -28.152301652 Ry :4F 001: 4F -27.284903441 Ry :5DD001: 5D* -6.650888562 Ry :5D 001: 5D -6.004918037 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.501708549 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13765.111814 0.000000 27384612.494779 27398377.606593 :RTO002: 2 9.158794 0.000000 199.020072 208.178866 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7881676 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.3934842 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4981798 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.67983 1.00321 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9608275 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.4829132 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5562594 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0655018 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0436606 :DIS : CHARGE DISTANCE ( 0.0655018 for atom 1 spin 1) 0.0545812 :BIG check (qbig,qrms,qtot) 0.218D-01 0.394D-01 0.546D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.91988 DISTAN 0.0458011 :CHARG: CLM CHARGE TOTAL 13.30999 DISTAN 0.0133734 :REDuction and DMIX in Broyd: 0.9966 0.1993 :INFO : Dynamic rescale 0.169D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 1.3071 Expected 0.2290 Next 0.0394 All 1.3077 :INFO : Bounds 0.514D-01 0.200D+00 0.254D+01 0.514D-01 :DIRM : MEMORY 8/8 RESCALE 1.693 RED 1.307 PRED 0.229 NEXT 0.039 :INFO : DMIXM and Projections 0.514D-01 0.394D-01 :DIRP : |BROYD|= 0.322D+00 |PRATT|= 0.280D-01 ANGLE= 176.1 DEGREES :DIRB : |BROYD|= 0.418D+00 |PRATT|= 0.413D-01 ANGLE= 151.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8914410 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.5226856 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5858734 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57852.090641 ------- NpN.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.59438E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.99584E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3461128E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3461128E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755945E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755945E-02 :DEN : DENSITY INTEGRALS = -21374.518180 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.12144 -4.12144 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.57512 -4.12144 -1.45368 v5,v5c,v5x -5.57512 -4.12144 -1.45368 :VZERY:v0,v0c,v0x -0.91102 0.00000 -0.91102 v5,v5c,v5x -0.91102 0.00000 -0.91102 :VZERX:v0,v0c,v0x -0.91102 0.00000 -0.91102 v5,v5c,v5x -0.91102 0.00000 -0.91102 ------- NpN.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)= -2.2780 E(BOTTOM)= -2.647 E(TOP)= -1.909 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.072 E(TOP)= 0.558 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7250 E(BOTTOM)= 0.725 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.0330 E(BOTTOM)= -0.592 E(TOP)= 0.658 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2418970 -0.2696120 -0.2696120 -0.2696120 -0.0218001 :EIG00006: 0.8219145 0.8219145 0.8219145 1.0124522 1.1501488 :EIG00011: 1.1501488 1.1501488 1.1618529 1.1618529 1.1618529 :EIG00016: 1.2200524 1.2770120 1.2770120 1.2770120 1.3841767 :EIG00021: 1.3841767 1.9322020 3.0411073 3.0411073 3.0411073 :EIG00026: 3.0847426 3.0847426 3.0847426 3.3627087 3.3627087 :EIG00031: 3.4375622 3.6343560 3.6343560 3.6343560 4.0599993 :EIG00036: 4.0599993 4.0599993 4.2004927 4.2004927 4.5813756 :EIG00041: 4.5813756 4.5813756 4.6904444 4.6904444 4.6904444 :EIG00046: 4.7371532 4.8682741 4.8682741 4.8682741 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2418970 -2.2418970 -0.6911928 -0.6911928 -0.0846223 -0.0846223 -0.0846223 -0.0846223 -0.0218001 -0.0218001 0.8167191 0.8167191 0.8250686 0.8250686 0.8250686 0.8250686 1.0045467 1.0045467 1.1462682 1.1462682 1.1479393 1.1479393 1.1479393 1.1479393 1.1492101 1.1492101 1.1492101 1.1492101 1.1799745 1.1799745 1.2200524 1.2200524 1.2764652 1.2764652 1.2764652 1.2764652 1.2978371 1.2978371 1.3864262 1.3864262 1.3864262 1.3864262 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.600474 0.846374 1.00000000 :BAN00013: 13 0.723210 0.888150 1.00000000 :BAN00014: 14 0.723210 0.888150 1.00000000 :BAN00015: 15 0.729597 0.960252 1.00000000 :BAN00016: 16 0.729597 0.960252 1.00000000 :BAN00017: 17 0.914544 1.043366 1.00000000 :BAN00018: 18 0.914544 1.043366 1.00000000 :BAN00019: 19 1.032640 1.146268 0.75641380 :BAN00020: 20 1.032640 1.146268 0.75641380 :BAN00021: 21 1.056653 1.147939 0.24358620 :BAN00022: 22 1.056653 1.147939 0.24358620 :BAN00023: 23 1.112162 1.147939 0.00000000 :BAN00024: 24 1.112162 1.147939 0.00000000 :BAN00025: 25 1.122748 1.167761 0.00000000 :BAN00026: 26 1.122748 1.167761 0.00000000 :BAN00027: 27 1.135695 1.195190 0.00000000 Energy to separate low and high energystates: 0.55047 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.55973 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.489490 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0374 5.3481 0.6850 3.4089 0.0000 0.0000 0.0000 0.3455 0.3616 0.0000 0.0000 0.0000 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: 1.9570 -2.2069 5.0265 -0.3575 0.0497 0.0398 0.0198 0.0832 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: 0.0804 0.7626 0.3215 0.8211 0.6353 0.8228 3.3891 1.0425 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.523943 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7373 3.6499 0.1023 0.0253 0.0000 0.0000 0.0000 0.0688 0.0632 0.0000 0.0000 0.0000 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: 1.7029 0.0220 0.1555 -0.2422 0.0372 -0.3074 0.0110 -0.3812 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: 0.0344 0.8229 3.4944 0.7982 0.0651 0.9485 0.0143 0.9493 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.878751 :SUM : SUM OF EIGENVALUES = 4.793270746 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.728175887 Ry :2S 001: 2S -1637.471539124 Ry :2PP001: 2P* -1579.094280078 Ry :2P 001: 2P -1282.154619061 Ry :3S 001: 3S -413.832302163 Ry :3PP001: 3P* -387.381389968 Ry :3P 001: 3P -318.766699086 Ry :3DD001: 3D* -277.209760921 Ry :3D 001: 3D -263.378336534 Ry :4S 001: 4S -105.151761710 Ry :4PP001: 4P* -93.217618245 Ry :4P 001: 4P -75.222144173 Ry :4DD001: 4D* -56.315812020 Ry :4D 001: 4D -53.019302024 Ry :5S 001: 5S -22.480958186 Ry :5PP001: 5P* -17.810953269 Ry :5P 001: 5P -13.479716127 Ry :4FF001: 4F* -28.153931429 Ry :4F 001: 4F -27.286613670 Ry :5DD001: 5D* -6.657982696 Ry :5D 001: 5D -6.012290144 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.514049548 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13750.020071 0.000000 27384589.141974 27398339.162045 :RTO002: 2 9.138460 0.000000 199.022874 208.161334 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8652958 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.4870095 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5239432 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.87625 1.00124 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8914410 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.5226856 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5858734 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0256048 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0465976 :DIS : CHARGE DISTANCE ( 0.0465976 for atom 2 spin 1) 0.0361012 :BIG check (qbig,qrms,qtot) 0.155D-01 0.266D-01 0.361D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.43920 DISTAN 0.0291744 :CHARG: CLM CHARGE TOTAL 13.31090 DISTAN 0.0096786 :REDuction and DMIX in Broyd: 1.0303 0.2000 :INFO : Dynamic rescale 0.160D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.6817 Expected 0.0394 Next 0.0621 All 0.6877 :INFO : Bounds 0.748D-01 0.200D+00 0.161D+01 0.748D-01 :DIRM : MEMORY 8/8 RESCALE 1.595 RED 0.682 PRED 0.039 NEXT 0.062 :INFO : DMIXM and Projections 0.748D-01 0.621D-01 :DIRP : |BROYD|= 0.115D-02 |PRATT|= 0.245D-01 ANGLE= 159.7 DEGREES :DIRB : |BROYD|= 0.411D-02 |PRATT|= 0.403D-01 ANGLE= 101.4 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8910076 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.5230735 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5859190 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.993972 ------- NpN.scf0 -------- --------- :ITE031: 31. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.59430E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.99576E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3460712E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3460712E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2764390E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2764390E-02 :DEN : DENSITY INTEGRALS = -21374.549402 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.12086 -4.12086 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.57450 -4.12086 -1.45364 v5,v5c,v5x -5.57450 -4.12086 -1.45364 :VZERY:v0,v0c,v0x -0.91098 0.00000 -0.91098 v5,v5c,v5x -0.91098 0.00000 -0.91098 :VZERX:v0,v0c,v0x -0.91098 0.00000 -0.91098 v5,v5c,v5x -0.91098 0.00000 -0.91098 ------- NpN.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)= -2.2780 E(BOTTOM)= -2.647 E(TOP)= -1.909 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.072 E(TOP)= 0.558 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7250 E(BOTTOM)= 0.725 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.0330 E(BOTTOM)= -0.592 E(TOP)= 0.658 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2417866 -0.2695550 -0.2695550 -0.2695550 -0.0219560 :EIG00006: 0.8218305 0.8218305 0.8218305 1.0125340 1.1503019 :EIG00011: 1.1503019 1.1503019 1.1618041 1.1618041 1.1618041 :EIG00016: 1.2199478 1.2770756 1.2770756 1.2770756 1.3841525 :EIG00021: 1.3841525 1.9321879 3.0410162 3.0410162 3.0410162 :EIG00026: 3.0846958 3.0846958 3.0846958 3.3626597 3.3626597 :EIG00031: 3.4374810 3.6342788 3.6342788 3.6342788 4.0599502 :EIG00036: 4.0599502 4.0599502 4.2004353 4.2004353 4.5813331 :EIG00041: 4.5813331 4.5813331 4.6903977 4.6903977 4.6903977 :EIG00046: 4.7370817 4.8681812 4.8681812 4.8681812 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2417866 -2.2417866 -0.6911144 -0.6911144 -0.0845764 -0.0845764 -0.0845764 -0.0845764 -0.0219560 -0.0219560 0.8166208 0.8166208 0.8249963 0.8249963 0.8249963 0.8249963 1.0046349 1.0046349 1.1464155 1.1464155 1.1480820 1.1480820 1.1480820 1.1480820 1.1491631 1.1491631 1.1491631 1.1491631 1.1799241 1.1799241 1.2199478 1.2199478 1.2765306 1.2765306 1.2765306 1.2765306 1.2979100 1.2979100 1.3864012 1.3864012 1.3864012 1.3864012 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.600361 0.846265 1.00000000 :BAN00013: 13 0.723078 0.888089 1.00000000 :BAN00014: 14 0.723078 0.888089 1.00000000 :BAN00015: 15 0.729462 0.960147 1.00000000 :BAN00016: 16 0.729462 0.960147 1.00000000 :BAN00017: 17 0.914497 1.043483 1.00000000 :BAN00018: 18 0.914497 1.043483 1.00000000 :BAN00019: 19 1.032699 1.146415 0.75632694 :BAN00020: 20 1.032699 1.146415 0.75632694 :BAN00021: 21 1.056773 1.148082 0.24367306 :BAN00022: 22 1.056773 1.148082 0.24367306 :BAN00023: 23 1.112277 1.148082 0.00000000 :BAN00024: 24 1.112277 1.148082 0.00000000 :BAN00025: 25 1.122866 1.167785 0.00000000 :BAN00026: 26 1.122866 1.167785 0.00000000 :BAN00027: 27 1.135835 1.195223 0.00000000 Energy to separate low and high energystates: 0.55036 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.55986 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.489617 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0373 5.3482 0.6851 3.4088 0.0000 0.0000 0.0000 0.3455 0.3618 0.0000 0.0000 0.0000 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: 1.9570 -2.2068 5.0264 -0.3575 0.0497 0.0396 0.0198 0.0831 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: 0.0804 0.7638 0.3218 0.8197 0.6354 0.8228 3.3890 1.0427 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.526844 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7374 3.6526 0.1023 0.0253 0.0000 0.0000 0.0000 0.0688 0.0633 0.0000 0.0000 0.0000 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: 1.7029 0.0218 0.1555 -0.2422 0.0372 -0.3073 0.0110 -0.3812 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: 0.0344 0.8220 3.4971 0.7982 0.0652 0.9484 0.0143 0.9491 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.882693 :SUM : SUM OF EIGENVALUES = 4.799592971 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.727627663 Ry :2S 001: 2S -1637.471002909 Ry :2PP001: 2P* -1579.093740631 Ry :2P 001: 2P -1282.154082727 Ry :3S 001: 3S -413.831801830 Ry :3PP001: 3P* -387.380885624 Ry :3P 001: 3P -318.766203949 Ry :3DD001: 3D* -277.209255230 Ry :3D 001: 3D -263.377833367 Ry :4S 001: 4S -105.151349049 Ry :4PP001: 4P* -93.217204496 Ry :4P 001: 4P -75.221746035 Ry :4DD001: 4D* -56.315411412 Ry :4D 001: 4D -53.018905797 Ry :5S 001: 5S -22.480649859 Ry :5PP001: 5P* -17.810651415 Ry :5P 001: 5P -13.479434583 Ry :4FF001: 4F* -28.153527719 Ry :4F 001: 4F -27.286212201 Ry :5DD001: 5D* -6.657723780 Ry :5D 001: 5D -6.012038429 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.514458371 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13749.540313 0.000000 27384588.554931 27398338.095244 :RTO002: 2 9.139306 0.000000 199.023070 208.162376 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8662106 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.4871359 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5268441 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.88019 1.00120 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8910076 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.5230735 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5859190 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0257388 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0444723 :DIS : CHARGE DISTANCE ( 0.0444723 for atom 2 spin 1) 0.0351056 :BIG check (qbig,qrms,qtot) 0.148D-01 0.257D-01 0.351D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.43738 DISTAN 0.0284027 :CHARG: CLM CHARGE TOTAL 13.31090 DISTAN 0.0093009 :REDuction and DMIX in Broyd: 1.0322 0.2000 :INFO : Dynamic rescale 0.151D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.9673 Expected 0.0621 Next 0.0441 All 0.9653 :INFO : Bounds 0.774D-01 0.200D+00 0.227D+01 0.774D-01 :DIRM : MEMORY 8/8 RESCALE 1.505 RED 0.967 PRED 0.062 NEXT 0.044 :INFO : DMIXM and Projections 0.774D-01 0.441D-01 :DIRP : |BROYD|= 0.353D-01 |PRATT|= 0.233D-01 ANGLE= 173.0 DEGREES :DIRB : |BROYD|= 0.487D-01 |PRATT|= 0.394D-01 ANGLE= 136.5 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8839984 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.5275596 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5884421 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.987513 ------- NpN.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.59144E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.99275E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3462875E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3462875E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2790566E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2790566E-02 :DEN : DENSITY INTEGRALS = -21374.315135 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.10474 -4.10474 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.55582 -4.10474 -1.45108 v5,v5c,v5x -5.55582 -4.10474 -1.45108 :VZERY:v0,v0c,v0x -0.90995 0.00000 -0.90995 v5,v5c,v5x -0.90995 0.00000 -0.90995 :VZERX:v0,v0c,v0x -0.90995 0.00000 -0.90995 v5,v5c,v5x -0.90995 0.00000 -0.90995 ------- NpN.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)= -2.2800 E(BOTTOM)= -2.649 E(TOP)= -1.911 LOCAL ORBITAL :E1_0001: E( 1)= -0.2590 E(BOTTOM)= -1.074 E(TOP)= 0.556 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7250 E(BOTTOM)= 0.725 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.0310 E(BOTTOM)= -0.594 E(TOP)= 0.656 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2440230 -0.2719136 -0.2719136 -0.2719136 -0.0240965 :EIG00006: 0.8196585 0.8196585 0.8196585 1.0101122 1.1480669 :EIG00011: 1.1480669 1.1480669 1.1590806 1.1590806 1.1590806 :EIG00016: 1.2173685 1.2749881 1.2749881 1.2749881 1.3815852 :EIG00021: 1.3815852 1.9292564 3.0380791 3.0380791 3.0380791 :EIG00026: 3.0820071 3.0820071 3.0820071 3.3598679 3.3598679 :EIG00031: 3.4347799 3.6315947 3.6315947 3.6315947 4.0569231 :EIG00036: 4.0569231 4.0569231 4.1977618 4.1977618 4.5786668 :EIG00041: 4.5786668 4.5786668 4.6874626 4.6874626 4.6874626 :EIG00046: 4.7344589 4.8652968 4.8652968 4.8652968 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2440230 -2.2440230 -0.6934211 -0.6934211 -0.0869583 -0.0869583 -0.0869583 -0.0869583 -0.0240965 -0.0240965 0.8144582 0.8144582 0.8228158 0.8228158 0.8228158 0.8228158 1.0022256 1.0022256 1.1441646 1.1441646 1.1458573 1.1458573 1.1458573 1.1458573 1.1464443 1.1464443 1.1464443 1.1464443 1.1771964 1.1771964 1.2173685 1.2173685 1.2744374 1.2744374 1.2744374 1.2744374 1.2958168 1.2958168 1.3838307 1.3838307 1.3838307 1.3838307 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.597874 0.844093 1.00000000 :BAN00013: 13 0.720812 0.885925 1.00000000 :BAN00014: 14 0.720812 0.885925 1.00000000 :BAN00015: 15 0.727206 0.958018 1.00000000 :BAN00016: 16 0.727206 0.958018 1.00000000 :BAN00017: 17 0.911729 1.041163 1.00000000 :BAN00018: 18 0.911729 1.041163 1.00000000 :BAN00019: 19 1.030228 1.144165 0.75605972 :BAN00020: 20 1.030228 1.144165 0.75605972 :BAN00021: 21 1.054463 1.145857 0.24394028 :BAN00022: 22 1.054463 1.145857 0.24394028 :BAN00023: 23 1.109999 1.145857 0.00000000 :BAN00024: 24 1.109999 1.145857 0.00000000 :BAN00025: 25 1.120590 1.165250 0.00000000 :BAN00026: 26 1.120590 1.165250 0.00000000 :BAN00027: 27 1.133596 1.192746 0.00000000 Energy to separate low and high energystates: 0.54787 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.55757 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.504000 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0375 5.3487 0.6895 3.4182 0.0000 0.0000 0.0000 0.3462 0.3655 0.0000 0.0000 0.0000 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: 1.9570 -2.2090 5.0261 -0.3599 0.0498 0.0375 0.0198 0.0810 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: 0.0805 0.7553 0.3226 0.8175 0.6398 0.8221 3.3984 1.0409 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.530205 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7372 3.6553 0.1031 0.0254 0.0000 0.0000 0.0000 0.0689 0.0641 0.0000 0.0000 0.0000 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: 1.7026 0.0197 0.1555 -0.2446 0.0372 -0.3097 0.0110 -0.3833 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: 0.0346 0.8226 3.4997 0.7963 0.0660 0.9466 0.0144 0.9467 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.910437 :SUM : SUM OF EIGENVALUES = 4.765226048 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.730493861 Ry :2S 001: 2S -1637.473731500 Ry :2PP001: 2P* -1579.096499353 Ry :2P 001: 2P -1282.156812164 Ry :3S 001: 3S -413.834358884 Ry :3PP001: 3P* -387.383457263 Ry :3P 001: 3P -318.768748869 Ry :3DD001: 3D* -277.211829079 Ry :3D 001: 3D -263.380398516 Ry :4S 001: 4S -105.153744032 Ry :4PP001: 4P* -93.219602006 Ry :4P 001: 4P -75.224117733 Ry :4DD001: 4D* -56.317786182 Ry :4D 001: 4D -53.021272855 Ry :5S 001: 5S -22.482851132 Ry :5PP001: 5P* -17.812844643 Ry :5P 001: 5P -13.481602653 Ry :4FF001: 4F* -28.155897949 Ry :4F 001: 4F -27.288578639 Ry :5DD001: 5D* -6.659876184 Ry :5D 001: 5D -6.014186567 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.514321940 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13749.921905 0.000000 27384590.020191 27398339.942096 :RTO002: 2 9.135219 0.000000 199.019307 208.154527 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8762103 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.5015187 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5302053 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.90793 1.00092 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8839984 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.5275596 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5884421 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0190381 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0436342 :DIS : CHARGE DISTANCE ( 0.0436342 for atom 2 spin 1) 0.0313362 :BIG check (qbig,qrms,qtot) 0.145D-01 0.238D-01 0.313D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.37451 DISTAN 0.0258000 :CHARG: CLM CHARGE TOTAL 13.31095 DISTAN 0.0087753 :REDuction and DMIX in Broyd: 1.0393 0.2000 :INFO : Dynamic rescale 0.143D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.9261 Expected 0.0441 Next 0.0400 All 0.9322 :INFO : Bounds 0.831D-01 0.200D+00 0.250D+01 0.831D-01 :DIRM : MEMORY 8/8 RESCALE 1.430 RED 0.926 PRED 0.044 NEXT 0.040 :INFO : DMIXM and Projections 0.831D-01 0.400D-01 :DIRP : |BROYD|= 0.424D-01 |PRATT|= 0.216D-01 ANGLE= 173.7 DEGREES :DIRB : |BROYD|= 0.607D-01 |PRATT|= 0.388D-01 ANGLE= 132.9 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8737491 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.5350883 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5911626 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.975974 ------- NpN.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.58780E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.98874E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3464144E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3464144E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838608E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838608E-02 :DEN : DENSITY INTEGRALS = -21374.273189 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.08349 -4.08349 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.53140 -4.08349 -1.44792 v5,v5c,v5x -5.53140 -4.08349 -1.44792 :VZERY:v0,v0c,v0x -0.90857 0.00000 -0.90857 v5,v5c,v5x -0.90857 0.00000 -0.90857 :VZERX:v0,v0c,v0x -0.90857 0.00000 -0.90857 v5,v5c,v5x -0.90857 0.00000 -0.90857 ------- NpN.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)= -2.2820 E(BOTTOM)= -2.651 E(TOP)= -1.913 LOCAL ORBITAL :E1_0001: E( 1)= -0.2610 E(BOTTOM)= -1.076 E(TOP)= 0.554 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7750 E(BOTTOM)= 0.775 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7200 E(BOTTOM)= 0.720 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.0270 E(BOTTOM)= -0.598 E(TOP)= 0.652 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2457090 -0.2740987 -0.2740987 -0.2740987 -0.0273290 :EIG00006: 0.8168436 0.8168436 0.8168436 1.0080811 1.1467174 :EIG00011: 1.1467174 1.1467174 1.1557987 1.1557987 1.1557987 :EIG00016: 1.2139298 1.2732734 1.2732734 1.2732734 1.3786046 :EIG00021: 1.3786046 1.9262254 3.0346581 3.0346581 3.0346581 :EIG00026: 3.0789120 3.0789120 3.0789120 3.3565506 3.3565506 :EIG00031: 3.4313050 3.6283229 3.6283229 3.6283229 4.0540885 :EIG00036: 4.0540885 4.0540885 4.1947475 4.1947475 4.5754560 :EIG00041: 4.5754560 4.5754560 4.6841969 4.6841969 4.6841969 :EIG00046: 4.7312196 4.8615786 4.8615786 4.8615786 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2457090 -2.2457090 -0.6954051 -0.6954051 -0.0892437 -0.0892437 -0.0892437 -0.0892437 -0.0273290 -0.0273290 0.8115638 0.8115638 0.8200657 0.8200657 0.8200657 0.8200657 1.0002586 1.0002586 1.1427587 1.1427587 1.1431826 1.1431826 1.1431826 1.1431826 1.1444647 1.1444647 1.1444647 1.1444647 1.1738954 1.1738954 1.2139298 1.2139298 1.2727248 1.2727248 1.2727248 1.2727248 1.2941322 1.2941322 1.3808417 1.3808417 1.3808417 1.3808417 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.594485 0.841130 1.00000000 :BAN00013: 13 0.717564 0.883278 1.00000000 :BAN00014: 14 0.717564 0.883278 1.00000000 :BAN00015: 15 0.723953 0.955143 1.00000000 :BAN00016: 16 0.723953 0.955143 1.00000000 :BAN00017: 17 0.908408 1.039474 1.00000000 :BAN00018: 18 0.908408 1.039474 1.00000000 :BAN00019: 19 1.027950 1.142759 0.75512277 :BAN00020: 20 1.027950 1.142759 0.75512277 :BAN00021: 21 1.052757 1.143183 0.24487723 :BAN00022: 22 1.052757 1.143183 0.24487723 :BAN00023: 23 1.108326 1.143183 0.00000000 :BAN00024: 24 1.108326 1.143183 0.00000000 :BAN00025: 25 1.118997 1.162677 0.00000000 :BAN00026: 26 1.118997 1.162677 0.00000000 :BAN00027: 27 1.132111 1.190317 0.00000000 Energy to separate low and high energystates: 0.54448 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.55597 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.520028 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0374 5.3481 0.6935 3.4309 0.0000 0.0000 0.0000 0.3464 0.3696 0.0000 0.0000 0.0000 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: 1.9569 -2.2107 5.0247 -0.3622 0.0498 0.0344 0.0198 0.0780 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: 0.0805 0.7524 0.3235 0.8168 0.6437 0.8192 3.4111 1.0400 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.533810 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7373 3.6576 0.1042 0.0256 0.0000 0.0000 0.0000 0.0692 0.0651 0.0000 0.0000 0.0000 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: 1.7026 0.0165 0.1559 -0.2470 0.0372 -0.3120 0.0110 -0.3857 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: 0.0347 0.8172 3.5016 0.7934 0.0669 0.9442 0.0146 0.9456 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.940559 :SUM : SUM OF EIGENVALUES = 4.734290888 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.730021191 Ry :2S 001: 2S -1637.473181950 Ry :2PP001: 2P* -1579.095963035 Ry :2P 001: 2P -1282.156262739 Ry :3S 001: 3S -413.833832910 Ry :3PP001: 3P* -387.382923972 Ry :3P 001: 3P -318.768239372 Ry :3DD001: 3D* -277.211290369 Ry :3D 001: 3D -263.379864946 Ry :4S 001: 4S -105.153545598 Ry :4PP001: 4P* -93.219400225 Ry :4P 001: 4P -75.223980350 Ry :4DD001: 4D* -56.317638522 Ry :4D 001: 4D -53.021143092 Ry :5S 001: 5S -22.483115793 Ry :5PP001: 5P* -17.813146428 Ry :5P 001: 5P -13.482020695 Ry :4FF001: 4F* -28.155729786 Ry :4F 001: 4F -27.288419753 Ry :5DD001: 5D* -6.660437198 Ry :5D 001: 5D -6.014793749 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.515966415 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13746.406809 0.000000 27384587.906534 27398334.313343 :RTO002: 2 9.134258 0.000000 199.015930 208.150187 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8866997 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.5175430 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5338096 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.93805 1.00062 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8737491 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.5350883 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5911626 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0132427 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0427816 :DIS : CHARGE DISTANCE ( 0.0427816 for atom 2 spin 1) 0.0280122 :BIG check (qbig,qrms,qtot) 0.143D-01 0.224D-01 0.280D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.29539 DISTAN 0.0235187 :CHARG: CLM CHARGE TOTAL 13.31104 DISTAN 0.0083261 :REDuction and DMIX in Broyd: 1.0455 0.2000 :INFO : Dynamic rescale 0.141D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 0.9304 Expected 0.0400 Next 0.0801 All 0.9376 :INFO : Bounds 0.886D-01 0.200D+00 0.125D+01 0.886D-01 :DIRM : MEMORY 8/8 RESCALE 1.414 RED 0.930 PRED 0.040 NEXT 0.080 :INFO : DMIXM and Projections 0.886D-01 0.801D-01 :DIRP : |BROYD|= 0.967D-01 |PRATT|= 0.207D-01 ANGLE= 175.8 DEGREES :DIRB : |BROYD|= 0.132D+00 |PRATT|= 0.386D-01 ANGLE= 142.5 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8527676 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.5454236 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6018088 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.957118 ------- NpN.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.57918E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.98053E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3437949E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3437949E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815696E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815696E-02 :DEN : DENSITY INTEGRALS = -21373.692182 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.03641 -4.03641 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.47659 -4.03641 -1.44018 v5,v5c,v5x -5.47659 -4.03641 -1.44018 :VZERY:v0,v0c,v0x -0.90550 0.00000 -0.90550 v5,v5c,v5x -0.90550 0.00000 -0.90550 :VZERX:v0,v0c,v0x -0.90550 0.00000 -0.90550 v5,v5c,v5x -0.90550 0.00000 -0.90550 ------- NpN.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)= -2.2890 E(BOTTOM)= -2.658 E(TOP)= -1.920 LOCAL ORBITAL :E1_0001: E( 1)= -0.2680 E(BOTTOM)= -1.084 E(TOP)= 0.548 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7700 E(BOTTOM)= 0.770 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.0220 E(BOTTOM)= -0.604 E(TOP)= 0.648 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2527268 -0.2813947 -0.2813947 -0.2813947 -0.0332717 :EIG00006: 0.8105781 0.8105781 0.8105781 1.0007216 1.1398019 :EIG00011: 1.1398019 1.1398019 1.1477769 1.1477769 1.1477769 :EIG00016: 1.2063929 1.2669382 1.2669382 1.2669382 1.3709668 :EIG00021: 1.3709668 1.9177575 3.0263547 3.0263547 3.0263547 :EIG00026: 3.0712913 3.0712913 3.0712913 3.3484753 3.3484753 :EIG00031: 3.4232457 3.6204335 3.6204335 3.6204335 4.0460853 :EIG00036: 4.0460853 4.0460853 4.1876090 4.1876090 4.5674779 :EIG00041: 4.5674779 4.5674779 4.6759763 4.6759763 4.6759763 :EIG00046: 4.7234874 4.8533284 4.8533284 4.8533284 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2527268 -2.2527268 -0.7025932 -0.7025932 -0.0965821 -0.0965821 -0.0965821 -0.0965821 -0.0332717 -0.0332717 0.8053615 0.8053615 0.8137481 0.8137481 0.8137481 0.8137481 0.9929353 0.9929353 1.1351750 1.1351750 1.1351750 1.1351750 1.1358045 1.1358045 1.1376083 1.1376083 1.1376083 1.1376083 1.1658626 1.1658626 1.2063929 1.2063929 1.2663704 1.2663704 1.2663704 1.2663704 1.2877354 1.2877354 1.3731967 1.3731967 1.3731967 1.3731967 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.587358 0.834929 1.00000000 :BAN00013: 13 0.711140 0.876986 1.00000000 :BAN00014: 14 0.711140 0.876986 1.00000000 :BAN00015: 15 0.717568 0.949034 1.00000000 :BAN00016: 16 0.717568 0.949034 1.00000000 :BAN00017: 17 0.900225 1.032357 1.00000000 :BAN00018: 18 0.900225 1.032357 1.00000000 :BAN00019: 19 1.020453 1.135175 0.75437481 :BAN00020: 20 1.020453 1.135175 0.75437481 :BAN00021: 21 1.045628 1.135175 0.24562519 :BAN00022: 22 1.045628 1.135175 0.24562519 :BAN00023: 23 1.101303 1.135804 0.00000000 :BAN00024: 24 1.101303 1.135804 0.00000000 :BAN00025: 25 1.112054 1.155076 0.00000000 :BAN00026: 26 1.112054 1.155076 0.00000000 :BAN00027: 27 1.125120 1.182886 0.00000000 Energy to separate low and high energystates: 0.53736 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.54890 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.565795 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0377 5.3490 0.7056 3.4633 0.0000 0.0000 0.0000 0.3485 0.3805 0.0000 0.0000 0.0000 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: 1.9569 -2.2176 5.0243 -0.3696 0.0500 0.0286 0.0199 0.0723 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: 0.0808 0.7475 0.3247 0.8080 0.6556 0.8141 3.4435 1.0346 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.535346 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7367 3.6572 0.1063 0.0259 0.0000 0.0000 0.0000 0.0695 0.0672 0.0000 0.0000 0.0000 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: 1.7016 0.0108 0.1558 -0.2543 0.0372 -0.3194 0.0110 -0.3929 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: 0.0351 0.8118 3.5014 0.7873 0.0691 0.9368 0.0149 0.9381 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.013352 :SUM : SUM OF EIGENVALUES = 4.617970062 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.734292847 Ry :2S 001: 2S -1637.477717574 Ry :2PP001: 2P* -1579.100429054 Ry :2P 001: 2P -1282.160796961 Ry :3S 001: 3S -413.838904913 Ry :3PP001: 3P* -387.387949139 Ry :3P 001: 3P -318.773356322 Ry :3DD001: 3D* -277.216298709 Ry :3D 001: 3D -263.384902723 Ry :4S 001: 4S -105.159277524 Ry :4PP001: 4P* -93.225122452 Ry :4P 001: 4P -75.229812543 Ry :4DD001: 4D* -56.323452451 Ry :4D 001: 4D -53.026988519 Ry :5S 001: 5S -22.489522678 Ry :5PP001: 5P* -17.819574482 Ry :5P 001: 5P -13.488514605 Ry :4FF001: 4F* -28.161542702 Ry :4F 001: 4F -27.294248155 Ry :5DD001: 5D* -6.666984342 Ry :5D 001: 5D -6.021358714 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.518486349 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13746.656142 0.000000 27384583.452583 27398330.108724 :RTO002: 2 9.123230 0.000000 199.014211 208.137441 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9121906 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.5633072 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5353455 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.01084 0.99989 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8527676 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.5454236 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6018088 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0191233 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0495809 :DIS : CHARGE DISTANCE ( 0.0495809 for atom 2 spin 1) 0.0343521 :BIG check (qbig,qrms,qtot) 0.165D-01 0.266D-01 0.344D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.12188 DISTAN 0.0180744 :CHARG: CLM CHARGE TOTAL 13.31130 DISTAN 0.0099963 :REDuction and DMIX in Broyd: 1.0336 0.2000 :INFO : Dynamic rescale 0.145D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 1.0080 Expected 0.0801 Next 0.0539 All 1.0901 :INFO : Bounds 0.813D-01 0.200D+00 0.186D+01 0.813D-01 :DIRM : MEMORY 8/8 RESCALE 1.446 RED 1.008 PRED 0.080 NEXT 0.054 :INFO : DMIXM and Projections 0.813D-01 0.539D-01 :DIRP : |BROYD|= 0.116D-01 |PRATT|= 0.150D-01 ANGLE= 51.4 DEGREES :DIRB : |BROYD|= 0.823D-01 |PRATT|= 0.389D-01 ANGLE= 50.9 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8505840 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.5552163 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5941997 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.936371 ------- NpN.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.58006E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.97919E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3489385E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3489385E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2824544E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2824544E-02 :DEN : DENSITY INTEGRALS = -21374.276804 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.03739 -4.03739 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.47824 -4.03739 -1.44085 v5,v5c,v5x -5.47824 -4.03739 -1.44085 :VZERY:v0,v0c,v0x -0.90552 0.00000 -0.90552 v5,v5c,v5x -0.90552 0.00000 -0.90552 :VZERX:v0,v0c,v0x -0.90552 0.00000 -0.90552 v5,v5c,v5x -0.90552 0.00000 -0.90552 ------- NpN.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)= -2.2840 E(BOTTOM)= -2.654 E(TOP)= -1.914 LOCAL ORBITAL :E1_0001: E( 1)= -0.2650 E(BOTTOM)= -1.082 E(TOP)= 0.552 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7750 E(BOTTOM)= 0.775 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.0190 E(BOTTOM)= -0.606 E(TOP)= 0.644 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2480200 -0.2778495 -0.2778495 -0.2778495 -0.0352751 :EIG00006: 0.8103984 0.8103984 0.8103984 1.0048938 1.1452819 :EIG00011: 1.1452819 1.1452819 1.1489601 1.1489601 1.1489601 :EIG00016: 1.2062071 1.2701520 1.2701520 1.2701520 1.3723759 :EIG00021: 1.3723759 1.9196288 3.0264501 3.0264501 3.0264501 :EIG00026: 3.0723200 3.0723200 3.0723200 3.3494897 3.3494897 :EIG00031: 3.4235794 3.6209876 3.6209876 3.6209876 4.0463797 :EIG00036: 4.0463797 4.0463797 4.1877534 4.1877534 4.5686978 :EIG00041: 4.5686978 4.5686978 4.6771057 4.6771057 4.6771057 :EIG00046: 4.7242492 4.8534513 4.8534513 4.8534513 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2480200 -2.2480200 -0.6985614 -0.6985614 -0.0932983 -0.0932983 -0.0932983 -0.0932983 -0.0352751 -0.0352751 0.8048288 0.8048288 0.8138533 0.8138533 0.8138533 0.8138533 0.9972240 0.9972240 1.1363953 1.1363953 1.1363953 1.1363953 1.1411752 1.1411752 1.1428263 1.1428263 1.1428263 1.1428263 1.1670035 1.1670035 1.2062071 1.2062071 1.2696408 1.2696408 1.2696408 1.2696408 1.2911903 1.2911903 1.3745921 1.3745921 1.3745921 1.3745921 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.586725 0.834198 1.00000000 :BAN00013: 13 0.709841 0.877400 1.00000000 :BAN00014: 14 0.709841 0.877400 1.00000000 :BAN00015: 15 0.716195 0.948450 1.00000000 :BAN00016: 16 0.716195 0.948450 1.00000000 :BAN00017: 17 0.901475 1.037077 1.00000000 :BAN00018: 18 0.901475 1.037077 1.00000000 :BAN00019: 19 1.023872 1.136395 0.75271436 :BAN00020: 20 1.023872 1.136395 0.75271436 :BAN00021: 21 1.050269 1.136395 0.24728564 :BAN00022: 22 1.050269 1.136395 0.24728564 :BAN00023: 23 1.105928 1.141175 0.00000000 :BAN00024: 24 1.105928 1.141175 0.00000000 :BAN00025: 25 1.116916 1.157842 0.00000000 :BAN00026: 26 1.116916 1.157842 0.00000000 :BAN00027: 27 1.130199 1.185806 0.00000000 Energy to separate low and high energystates: 0.53673 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.55375 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.536057 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0373 5.3470 0.7010 3.4405 0.0000 0.0000 0.0000 0.3460 0.3781 0.0000 0.0000 0.0000 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: 1.9567 -2.2129 5.0203 -0.3663 0.0498 0.0267 0.0197 0.0704 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: 0.0806 0.7472 0.3268 0.8095 0.6513 0.8142 3.4208 1.0383 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.558255 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7379 3.6787 0.1065 0.0258 0.0000 0.0000 0.0000 0.0696 0.0674 0.0000 0.0000 0.0000 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: 1.7029 0.0085 0.1572 -0.2514 0.0374 -0.3163 0.0110 -0.3899 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: 0.0350 0.8129 3.5215 0.7869 0.0691 0.9398 0.0148 0.9414 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.005688 :SUM : SUM OF EIGENVALUES = 4.666726567 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.728909813 Ry :2S 001: 2S -1637.471700211 Ry :2PP001: 2P* -1579.094562402 Ry :2P 001: 2P -1282.154783021 Ry :3S 001: 3S -413.832005712 Ry :3PP001: 3P* -387.381117471 Ry :3P 001: 3P -318.766410173 Ry :3DD001: 3D* -277.209483224 Ry :3D 001: 3D -263.378046102 Ry :4S 001: 4S -105.151839374 Ry :4PP001: 4P* -93.217695032 Ry :4P 001: 4P -75.222312624 Ry :4DD001: 4D* -56.315965122 Ry :4D 001: 4D -53.019479614 Ry :5S 001: 5S -22.481827716 Ry :5PP001: 5P* -17.811929353 Ry :5P 001: 5P -13.481029819 Ry :4FF001: 4F* -28.154021592 Ry :4F 001: 4F -27.286717485 Ry :5DD001: 5D* -6.659775976 Ry :5D 001: 5D -6.014240098 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.521817825 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13736.693780 0.000000 27384586.851893 27398323.545673 :RTO002: 2 9.137147 0.000000 199.012182 208.149329 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9113545 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.5335622 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5582548 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00317 0.99997 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8505840 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.5552163 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5941997 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0154543 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0266336 :DIS : CHARGE DISTANCE ( 0.0266336 for atom 2 spin 1) 0.0210439 :BIG check (qbig,qrms,qtot) 0.888D-02 0.154D-01 0.210D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.12557 DISTAN 0.0184997 :CHARG: CLM CHARGE TOTAL 13.31126 DISTAN 0.0055458 :REDuction and DMIX in Broyd: 1.0588 0.2000 :INFO : Dynamic rescale 0.145D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.8232 Expected 0.0539 Next 0.1103 All 0.6459 :INFO : Bounds 0.126D+00 0.200D+00 0.907D+00 0.126D+00 :DIRM : MEMORY 8/8 RESCALE 1.446 RED 0.823 PRED 0.054 NEXT 0.110 :INFO : DMIXM and Projections 0.126D+00 0.110D+00 :DIRP : |BROYD|= 0.177D+00 |PRATT|= 0.237D-01 ANGLE= 174.7 DEGREES :DIRB : |BROYD|= 0.248D+00 |PRATT|= 0.389D-01 ANGLE= 144.2 DEGREES MSEC1 MIXING SCHEME WITH 0.126 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8067057 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.5875700 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6057243 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.924391 ------- NpN.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.56491E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.96202E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3508618E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3508618E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2715765E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2715765E-02 :DEN : DENSITY INTEGRALS = -21373.903093 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.94979 -3.94979 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.37684 -3.94979 -1.42705 v5,v5c,v5x -5.37684 -3.94979 -1.42705 :VZERY:v0,v0c,v0x -0.89966 0.00000 -0.89966 v5,v5c,v5x -0.89966 0.00000 -0.89966 :VZERX:v0,v0c,v0x -0.89966 0.00000 -0.89966 v5,v5c,v5x -0.89966 0.00000 -0.89966 ------- NpN.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)= -2.2910 E(BOTTOM)= -2.662 E(TOP)= -1.920 LOCAL ORBITAL :E1_0001: E( 1)= -0.2730 E(BOTTOM)= -1.092 E(TOP)= 0.546 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7650 E(BOTTOM)= 0.765 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7050 E(BOTTOM)= 0.705 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.0050 E(BOTTOM)= -0.622 E(TOP)= 0.632 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2550899 -0.2869634 -0.2869634 -0.2869634 -0.0484014 :EIG00006: 0.7988374 0.7988374 0.7988374 0.9964444 1.1354246 :EIG00011: 1.1354246 1.1354246 1.1394575 1.1394575 1.1394575 :EIG00016: 1.1919989 1.2628069 1.2628069 1.2628069 1.3598723 :EIG00021: 1.3598723 1.9064567 3.0116199 3.0116199 3.0116199 :EIG00026: 3.0594101 3.0594101 3.0594101 3.3356243 3.3356243 :EIG00031: 3.4088965 3.6073145 3.6073145 3.6073145 4.0329516 :EIG00036: 4.0329516 4.0329516 4.1747122 4.1747122 4.5552976 :EIG00041: 4.5552976 4.5552976 4.6629970 4.6629970 4.6629970 :EIG00046: 4.7109119 4.8382942 4.8382942 4.8382942 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2550899 -2.2550899 -0.7068413 -0.7068413 -0.1028294 -0.1028294 -0.1028294 -0.1028294 -0.0484014 -0.0484014 0.7929677 0.7929677 0.8025326 0.8025326 0.8025326 0.8025326 0.9890029 0.9890029 1.1229318 1.1229318 1.1229318 1.1229318 1.1351363 1.1351363 1.1368187 1.1368187 1.1368187 1.1368187 1.1533952 1.1533952 1.1919989 1.1919989 1.2623237 1.2623237 1.2623237 1.2623237 1.2839792 1.2839792 1.3620578 1.3620578 1.3620578 1.3620578 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.572828 0.822130 1.00000000 :BAN00013: 13 0.696573 0.866515 1.00000000 :BAN00014: 14 0.696573 0.866515 1.00000000 :BAN00015: 15 0.702917 0.936708 1.00000000 :BAN00016: 16 0.702917 0.936708 1.00000000 :BAN00017: 17 0.887652 1.029825 1.00000000 :BAN00018: 18 0.887652 1.029825 1.00000000 :BAN00019: 19 1.014131 1.122932 0.74926385 :BAN00020: 20 1.014131 1.122932 0.74926385 :BAN00021: 21 1.042927 1.122932 0.25073615 :BAN00022: 22 1.042927 1.122932 0.25073615 :BAN00023: 23 1.098770 1.135136 0.00000000 :BAN00024: 24 1.098770 1.135136 0.00000000 :BAN00025: 25 1.110284 1.149002 0.00000000 :BAN00026: 26 1.110284 1.149002 0.00000000 :BAN00027: 27 1.123673 1.176961 0.00000000 Energy to separate low and high energystates: 0.52283 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.54681 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.568741 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0371 5.3444 0.7177 3.4593 0.0000 0.0000 0.0000 0.3468 0.3950 0.0000 0.0000 0.0000 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: 1.9564 -2.2199 5.0144 -0.3760 0.0499 0.0141 0.0197 0.0579 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: 0.0807 0.7396 0.3299 0.7967 0.6678 0.8051 3.4396 1.0325 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.568602 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7379 3.6842 0.1107 0.0264 0.0000 0.0000 0.0000 0.0703 0.0716 0.0000 0.0000 0.0000 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: 1.7025 -0.0045 0.1587 -0.2614 0.0375 -0.3263 0.0110 -0.3996 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: 0.0354 0.7978 3.5255 0.7745 0.0732 0.9312 0.0154 0.9327 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.090436 :SUM : SUM OF EIGENVALUES = 4.443657678 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.731204888 Ry :2S 001: 2S -1637.473591143 Ry :2PP001: 2P* -1579.096540322 Ry :2P 001: 2P -1282.156676879 Ry :3S 001: 3S -413.833555602 Ry :3PP001: 3P* -387.382687526 Ry :3P 001: 3P -318.767959418 Ry :3DD001: 3D* -277.211049788 Ry :3D 001: 3D -263.379601559 Ry :4S 001: 4S -105.153525386 Ry :4PP001: 4P* -93.219382019 Ry :4P 001: 4P -75.224038825 Ry :4DD001: 4D* -56.317685239 Ry :4D 001: 4D -53.021210326 Ry :5S 001: 5S -22.484005506 Ry :5PP001: 5P* -17.814196163 Ry :5P 001: 5P -13.483582234 Ry :4FF001: 4F* -28.155708201 Ry :4F 001: 4F -27.288410558 Ry :5DD001: 5D* -6.662757614 Ry :5D 001: 5D -6.017362784 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.529885489 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13722.857712 0.000000 27384585.318913 27398308.176625 :RTO002: 2 9.128403 0.000000 199.009179 208.137582 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9530721 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.5662319 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5686016 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.08791 0.99912 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8067057 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.5875700 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6057243 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0157671 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0274578 :DIS : CHARGE DISTANCE ( 0.0274578 for atom 2 spin 1) 0.0216125 :BIG check (qbig,qrms,qtot) 0.915D-02 0.158D-01 0.216D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.80696 DISTAN 0.0182523 :CHARG: CLM CHARGE TOTAL 13.31175 DISTAN 0.0058400 :REDuction and DMIX in Broyd: 1.0577 0.2000 :INFO : Dynamic rescale 0.145D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 1.0204 Expected 0.1103 Next 0.0869 All 1.0288 :INFO : Bounds 0.122D+00 0.200D+00 0.115D+01 0.122D+00 :DIRM : MEMORY 8/8 RESCALE 1.450 RED 1.020 PRED 0.110 NEXT 0.087 :INFO : DMIXM and Projections 0.122D+00 0.869D-01 :DIRP : |BROYD|= 0.175D+00 |PRATT|= 0.228D-01 ANGLE= 6.6 DEGREES :DIRB : |BROYD|= 0.249D+00 |PRATT|= 0.389D-01 ANGLE= 41.8 DEGREES MSEC1 MIXING SCHEME WITH 0.122 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8500501 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.5540309 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5959191 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.942165 ------- NpN.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.57969E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.97922E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3480310E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3480310E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813458E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813458E-02 :DEN : DENSITY INTEGRALS = -21374.254142 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.03600 -4.03600 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.47659 -4.03600 -1.44059 v5,v5c,v5x -5.47659 -4.03600 -1.44059 :VZERY:v0,v0c,v0x -0.90543 0.00000 -0.90543 v5,v5c,v5x -0.90543 0.00000 -0.90543 :VZERX:v0,v0c,v0x -0.90543 0.00000 -0.90543 v5,v5c,v5x -0.90543 0.00000 -0.90543 ------- NpN.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)= -2.2845 E(BOTTOM)= -2.654 E(TOP)= -1.915 LOCAL ORBITAL :E1_0001: E( 1)= -0.2650 E(BOTTOM)= -1.082 E(TOP)= 0.552 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7750 E(BOTTOM)= 0.775 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.0200 E(BOTTOM)= -0.606 E(TOP)= 0.646 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2485889 -0.2783433 -0.2783433 -0.2783433 -0.0349815 :EIG00006: 0.8104639 0.8104639 0.8104639 1.0043979 1.1446979 :EIG00011: 1.1446979 1.1446979 1.1486623 1.1486623 1.1486623 :EIG00016: 1.2061259 1.2698652 1.2698652 1.2698652 1.3720757 :EIG00021: 1.3720757 1.9192508 3.0262915 3.0262915 3.0262915 :EIG00026: 3.0720825 3.0720825 3.0720825 3.3491933 3.3491933 :EIG00031: 3.4233789 3.6208687 3.6208687 3.6208687 4.0461360 :EIG00036: 4.0461360 4.0461360 4.1876700 4.1876700 4.5683829 :EIG00041: 4.5683829 4.5683829 4.6767783 4.6767783 4.6767783 :EIG00046: 4.7240691 4.8533084 4.8533084 4.8533084 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2485889 -2.2485889 -0.6990933 -0.6990933 -0.0937697 -0.0937697 -0.0937697 -0.0937697 -0.0349815 -0.0349815 0.8049376 0.8049376 0.8138836 0.8138836 0.8138836 0.8138836 0.9967206 0.9967206 1.1360935 1.1360935 1.1360935 1.1360935 1.1405978 1.1405978 1.1422763 1.1422763 1.1422763 1.1422763 1.1667104 1.1667104 1.2061259 1.2061259 1.2693456 1.2693456 1.2693456 1.2693456 1.2908711 1.2908711 1.3742931 1.3742931 1.3742931 1.3742931 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.586737 0.834332 1.00000000 :BAN00013: 13 0.709995 0.877405 1.00000000 :BAN00014: 14 0.709995 0.877405 1.00000000 :BAN00015: 15 0.716362 0.948578 1.00000000 :BAN00016: 16 0.716362 0.948578 1.00000000 :BAN00017: 17 0.901164 1.036545 1.00000000 :BAN00018: 18 0.901164 1.036545 1.00000000 :BAN00019: 19 1.023419 1.136094 0.75279144 :BAN00020: 20 1.023419 1.136094 0.75279144 :BAN00021: 21 1.049738 1.136094 0.24720856 :BAN00022: 22 1.049738 1.136094 0.24720856 :BAN00023: 23 1.105412 1.140598 0.00000000 :BAN00024: 24 1.105412 1.140598 0.00000000 :BAN00025: 25 1.116398 1.157439 0.00000000 :BAN00026: 26 1.116398 1.157439 0.00000000 :BAN00027: 27 1.129632 1.185407 0.00000000 Energy to separate low and high energystates: 0.53674 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.55321 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.538821 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0373 5.3470 0.7018 3.4426 0.0000 0.0000 0.0000 0.3463 0.3785 0.0000 0.0000 0.0000 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: 1.9567 -2.2135 5.0207 -0.3668 0.0498 0.0270 0.0197 0.0707 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: 0.0806 0.7477 0.3263 0.8105 0.6520 0.8139 3.4228 1.0379 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.551747 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7377 3.6724 0.1065 0.0258 0.0000 0.0000 0.0000 0.0696 0.0674 0.0000 0.0000 0.0000 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: 1.7027 0.0089 0.1570 -0.2518 0.0373 -0.3168 0.0110 -0.3903 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: 0.0350 0.8124 3.5154 0.7867 0.0692 0.9394 0.0148 0.9415 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.002358 :SUM : SUM OF EIGENVALUES = 4.653626161 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.728572809 Ry :2S 001: 2S -1637.471522845 Ry :2PP001: 2P* -1579.094347638 Ry :2P 001: 2P -1282.154604672 Ry :3S 001: 3S -413.832058615 Ry :3PP001: 3P* -387.381151133 Ry :3P 001: 3P -318.766479272 Ry :3DD001: 3D* -277.209512556 Ry :3D 001: 3D -263.378087165 Ry :4S 001: 4S -105.152117551 Ry :4PP001: 4P* -93.217969751 Ry :4P 001: 4P -75.222625470 Ry :4DD001: 4D* -56.316272968 Ry :4D 001: 4D -53.019798769 Ry :5S 001: 5S -22.482377892 Ry :5PP001: 5P* -17.812488702 Ry :5P 001: 5P -13.481617266 Ry :4FF001: 4F* -28.154334574 Ry :4F 001: 4F -27.287035924 Ry :5DD001: 5D* -6.660378872 Ry :5D 001: 5D -6.014847476 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.521247758 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13737.378302 0.000000 27384584.966783 27398322.345084 :RTO002: 2 9.134022 0.000000 199.013025 208.147047 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9117675 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.5363265 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5517474 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99984 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8500501 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.5540309 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5959191 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0127214 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0328155 :DIS : CHARGE DISTANCE ( 0.0328155 for atom 2 spin 1) 0.0227684 :BIG check (qbig,qrms,qtot) 0.109D-01 0.176D-01 0.228D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.12292 DISTAN 0.0195369 :CHARG: CLM CHARGE TOTAL 13.31130 DISTAN 0.0065019 :REDuction and DMIX in Broyd: 1.0555 0.2000 :INFO : Dynamic rescale 0.146D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 1.0921 Expected 0.0869 Next 0.0905 All 1.0986 :INFO : Bounds 0.111D+00 0.200D+00 0.111D+01 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 1.462 RED 1.092 PRED 0.087 NEXT 0.090 :INFO : DMIXM and Projections 0.111D+00 0.905D-01 :DIRP : |BROYD|= 0.184D+00 |PRATT|= 0.224D-01 ANGLE= 174.4 DEGREES :DIRB : |BROYD|= 0.259D+00 |PRATT|= 0.390D-01 ANGLE= 138.3 DEGREES MSEC1 MIXING SCHEME WITH 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8043465 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.5854184 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6102351 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.932885 ------- NpN.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.56425E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.96243E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3491779E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3491779E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2768311E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2768311E-02 :DEN : DENSITY INTEGRALS = -21373.598416 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.94668 -3.94668 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.37359 -3.94668 -1.42690 v5,v5c,v5x -5.37359 -3.94668 -1.42690 :VZERY:v0,v0c,v0x -0.89945 0.00000 -0.89945 v5,v5c,v5x -0.89945 0.00000 -0.89945 :VZERX:v0,v0c,v0x -0.89945 0.00000 -0.89945 v5,v5c,v5x -0.89945 0.00000 -0.89945 ------- NpN.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)= -2.2935 E(BOTTOM)= -2.664 E(TOP)= -1.923 LOCAL ORBITAL :E1_0001: E( 1)= -0.2750 E(BOTTOM)= -1.094 E(TOP)= 0.544 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7650 E(BOTTOM)= 0.765 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7000 E(BOTTOM)= 0.700 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.0070 E(BOTTOM)= -0.620 E(TOP)= 0.634 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2571685 -0.2885913 -0.2885913 -0.2885913 -0.0478562 :EIG00006: 0.7986805 0.7986805 0.7986805 0.9943768 1.1345990 :EIG00011: 1.1345990 1.1345990 1.1369868 1.1369868 1.1369868 :EIG00016: 1.1916982 1.2612830 1.2612830 1.2612830 1.3591119 :EIG00021: 1.3591119 1.9051463 3.0110445 3.0110445 3.0110445 :EIG00026: 3.0587221 3.0587221 3.0587221 3.3349816 3.3349816 :EIG00031: 3.4084455 3.6067348 3.6067348 3.6067348 4.0321855 :EIG00036: 4.0321855 4.0321855 4.1746229 4.1746229 4.5545776 :EIG00041: 4.5545776 4.5545776 4.6623266 4.6623266 4.6623266 :EIG00046: 4.7102050 4.8378758 4.8378758 4.8378758 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2571685 -2.2571685 -0.7086535 -0.7086535 -0.1043564 -0.1043564 -0.1043564 -0.1043564 -0.0478562 -0.0478562 0.7929514 0.7929514 0.8022621 0.8022621 0.8022621 0.8022621 0.9868930 0.9868930 1.1220966 1.1220966 1.1220966 1.1220966 1.1327011 1.1327011 1.1344510 1.1344510 1.1344510 1.1344510 1.1525837 1.1525837 1.1916982 1.1916982 1.2607717 1.2607717 1.2607717 1.2607717 1.2823729 1.2823729 1.3613003 1.3613003 1.3613003 1.3613003 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.572767 0.822166 1.00000000 :BAN00013: 13 0.696840 0.866058 1.00000000 :BAN00014: 14 0.696840 0.866058 1.00000000 :BAN00015: 15 0.703214 0.936679 1.00000000 :BAN00016: 16 0.703214 0.936679 1.00000000 :BAN00017: 17 0.886781 1.027639 1.00000000 :BAN00018: 18 0.886781 1.027639 1.00000000 :BAN00019: 19 1.012498 1.122097 0.74985377 :BAN00020: 20 1.012498 1.122097 0.74985377 :BAN00021: 21 1.040808 1.122097 0.25014623 :BAN00022: 22 1.040808 1.122097 0.25014623 :BAN00023: 23 1.096663 1.132701 0.00000000 :BAN00024: 24 1.096663 1.132701 0.00000000 :BAN00025: 25 1.107972 1.146787 0.00000000 :BAN00026: 26 1.107972 1.146787 0.00000000 :BAN00027: 27 1.121453 1.175123 0.00000000 Energy to separate low and high energystates: 0.52277 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.54462 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.585022 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0373 5.3457 0.7204 3.4714 0.0000 0.0000 0.0000 0.3479 0.3969 0.0000 0.0000 0.0000 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: 1.9565 -2.2219 5.0160 -0.3775 0.0500 0.0146 0.0197 0.0585 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: 0.0808 0.7409 0.3297 0.7958 0.6704 0.8045 3.4517 1.0311 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.566594 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7375 3.6826 0.1107 0.0264 0.0000 0.0000 0.0000 0.0703 0.0716 0.0000 0.0000 0.0000 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: 1.7020 -0.0038 0.1581 -0.2628 0.0375 -0.3277 0.0110 -0.4011 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: 0.0355 0.7965 3.5245 0.7744 0.0732 0.9295 0.0154 0.9315 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.108180 :SUM : SUM OF EIGENVALUES = 4.439425404 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.734699500 Ry :2S 001: 2S -1637.477184134 Ry :2PP001: 2P* -1579.100108536 Ry :2P 001: 2P -1282.160269782 Ry :3S 001: 3S -413.837312091 Ry :3PP001: 3P* -387.386431784 Ry :3P 001: 3P -318.771724192 Ry :3DD001: 3D* -277.214789536 Ry :3D 001: 3D -263.383348873 Ry :4S 001: 4S -105.157349838 Ry :4PP001: 4P* -93.223204268 Ry :4P 001: 4P -75.227858446 Ry :4DD001: 4D* -56.321501507 Ry :4D 001: 4D -53.025025110 Ry :5S 001: 5S -22.487594894 Ry :5PP001: 5P* -17.817744558 Ry :5P 001: 5P -13.487001958 Ry :4FF001: 4F* -28.159527379 Ry :4F 001: 4F -27.292228843 Ry :5DD001: 5D* -6.666011218 Ry :5D 001: 5D -6.020563627 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.529600010 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13727.119384 0.000000 27384585.979088 27398313.098472 :RTO002: 2 9.123750 0.000000 199.010954 208.134704 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9565433 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.5825161 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5665937 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.10565 0.99894 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8043465 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.5854184 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6102351 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0054307 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0325728 :DIS : CHARGE DISTANCE ( 0.0325728 for atom 2 spin 1) 0.0190018 :BIG check (qbig,qrms,qtot) 0.109D-01 0.165D-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 10.79492 DISTAN 0.0155938 :CHARG: CLM CHARGE TOTAL 13.31173 DISTAN 0.0060953 :REDuction and DMIX in Broyd: 1.0627 0.2000 :INFO : Dynamic rescale 0.149D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.8706 Expected 0.0905 Next 0.1848 All 0.8931 :INFO : Bounds 0.125D+00 0.200D+00 0.541D+00 0.125D+00 :DIRM : MEMORY 8/8 RESCALE 1.486 RED 0.871 PRED 0.090 NEXT 0.185 :INFO : DMIXM and Projections 0.125D+00 0.185D+00 :DIRP : |BROYD|= 0.245D+00 |PRATT|= 0.203D-01 ANGLE= 172.1 DEGREES :DIRB : |BROYD|= 0.344D+00 |PRATT|= 0.393D-01 ANGLE= 124.8 DEGREES MSEC1 MIXING SCHEME WITH 0.125 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7451882 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6319984 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6228134 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.926697 ------- NpN.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.54405E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.93878E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3525859E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3525859E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2678549E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2678549E-02 :DEN : DENSITY INTEGRALS = -21373.279926 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.82856 -3.82856 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.23653 -3.82856 -1.40797 v5,v5c,v5x -5.23653 -3.82856 -1.40797 :VZERY:v0,v0c,v0x -0.89139 0.00000 -0.89139 v5,v5c,v5x -0.89139 0.00000 -0.89139 :VZERX:v0,v0c,v0x -0.89139 0.00000 -0.89139 v5,v5c,v5x -0.89139 0.00000 -0.89139 ------- NpN.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)= -2.3015 E(BOTTOM)= -2.674 E(TOP)= -1.929 LOCAL ORBITAL :E1_0001: E( 1)= -0.2850 E(BOTTOM)= -1.106 E(TOP)= 0.536 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7550 E(BOTTOM)= 0.755 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6850 E(BOTTOM)= 0.685 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0120 E(BOTTOM)= -0.640 E(TOP)= 0.616 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2654369 -0.2999419 -0.2999419 -0.2999419 -0.0665538 :EIG00006: 0.7826354 0.7826354 0.7826354 0.9839921 1.1166091 :EIG00011: 1.1166091 1.1166091 1.1305965 1.1305965 1.1305965 :EIG00016: 1.1723150 1.2521284 1.2521284 1.2521284 1.3425854 :EIG00021: 1.3425854 1.8878871 2.9907937 2.9907937 2.9907937 :EIG00026: 3.0415279 3.0415279 3.0415279 3.3165443 3.3165443 :EIG00031: 3.3886847 3.5882298 3.5882298 3.5882298 4.0137374 :EIG00036: 4.0137374 4.0137374 4.1569953 4.1569953 4.5368244 :EIG00041: 4.5368244 4.5368244 4.6436959 4.6436959 4.6436959 :EIG00046: 4.6922509 4.8173053 4.8173053 4.8173053 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2654369 -2.2654369 -0.7187398 -0.7187398 -0.1163459 -0.1163459 -0.1163458 -0.1163458 -0.0665538 -0.0665538 0.7763954 0.7763954 0.7866259 0.7866259 0.7866259 0.7866259 0.9768379 0.9768379 1.1042158 1.1042158 1.1042158 1.1042158 1.1259988 1.1259988 1.1277272 1.1277272 1.1277272 1.1277272 1.1344821 1.1344821 1.1723150 1.1723150 1.2516801 1.2516801 1.2516801 1.2516801 1.2734780 1.2734780 1.3447289 1.3447289 1.3447289 1.3447289 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.553606 0.805274 1.00000000 :BAN00013: 13 0.678249 0.847058 1.00000000 :BAN00014: 14 0.678249 0.847058 1.00000000 :BAN00015: 15 0.684579 0.920187 1.00000000 :BAN00016: 16 0.684579 0.920187 1.00000000 :BAN00017: 17 0.868373 1.019010 1.00000000 :BAN00018: 18 0.868373 1.019010 1.00000000 :BAN00019: 19 1.000089 1.104216 0.74533370 :BAN00020: 20 1.000089 1.104216 0.74533370 :BAN00021: 21 1.032115 1.104216 0.25466630 :BAN00022: 22 1.032115 1.104216 0.25466630 :BAN00023: 23 1.088216 1.125999 0.00000000 :BAN00024: 24 1.088216 1.125999 0.00000000 :BAN00025: 25 1.100303 1.138679 0.00000000 :BAN00026: 26 1.100303 1.138679 0.00000000 :BAN00027: 27 1.114033 1.165305 0.00000000 Energy to separate low and high energystates: 0.50361 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.53652 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.630169 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0371 5.3427 0.7433 3.4967 0.0000 0.0000 0.0000 0.3480 0.4214 0.0000 0.0000 0.0000 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: 1.9560 -2.2300 5.0068 -0.3896 0.0501 -0.0035 0.0196 0.0407 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: 0.0811 0.7157 0.3359 0.7800 0.6932 0.7935 3.4771 1.0248 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.606117 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7382 3.7147 0.1167 0.0271 0.0000 0.0000 0.0000 0.0712 0.0776 0.0000 0.0000 0.0000 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: 1.7020 -0.0225 0.1606 -0.2755 0.0378 -0.3401 0.0111 -0.4137 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: 0.0362 0.7829 3.5541 0.7588 0.0789 0.9178 0.0160 0.9206 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.255271 :SUM : SUM OF EIGENVALUES = 4.200141789 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.735664078 Ry :2S 001: 2S -1637.477427435 Ry :2PP001: 2P* -1579.100508014 Ry :2P 001: 2P -1282.160517618 Ry :3S 001: 3S -413.836922846 Ry :3PP001: 3P* -387.386079802 Ry :3P 001: 3P -318.771333655 Ry :3DD001: 3D* -277.214433366 Ry :3D 001: 3D -263.382971994 Ry :4S 001: 4S -105.157221073 Ry :4PP001: 4P* -93.223077062 Ry :4P 001: 4P -75.227806075 Ry :4DD001: 4D* -56.321437288 Ry :4D 001: 4D -53.024980831 Ry :5S 001: 5S -22.488306936 Ry :5PP001: 5P* -17.818600505 Ry :5P 001: 5P -13.488317519 Ry :4FF001: 4F* -28.159397760 Ry :4F 001: 4F -27.292111150 Ry :5DD001: 5D* -6.668004800 Ry :5D 001: 5D -6.022779239 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.541818928 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13706.879535 0.000000 27384583.639192 27398290.518727 :RTO002: 2 9.119613 0.000000 199.003995 208.123609 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0189630 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6276426 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6061175 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.25272 0.99748 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7451882 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6319984 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6228134 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0059700 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0125418 :DIS : CHARGE DISTANCE ( 0.0125418 for atom 2 spin 1) 0.0092559 :BIG check (qbig,qrms,qtot) 0.418D-02 0.695D-02 0.926D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.36259 DISTAN 0.0091914 :CHARG: CLM CHARGE TOTAL 13.31236 DISTAN 0.0024659 :REDuction and DMIX in Broyd: 1.0817 0.2000 :INFO : Dynamic rescale 0.147D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.5055 Expected 0.1848 Next 0.4330 All 0.4605 :INFO : Bounds 0.249D+00 0.200D+00 0.231D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.467 RED 0.506 PRED 0.185 NEXT 0.433 :INFO : DMIXM and Projections 0.200D+00 0.433D+00 :DIRP : |BROYD|= 0.529D-01 |PRATT|= 0.190D-01 ANGLE= 168.3 DEGREES :DIRB : |BROYD|= 0.804D-01 |PRATT|= 0.289D-01 ANGLE= 128.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7306473 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6428905 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6264623 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.896107 ------- NpN.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.53955E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.93356E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3529446E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3529446E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2635191E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2635191E-02 :DEN : DENSITY INTEGRALS = -21373.160741 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.80210 -3.80210 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.20599 -3.80210 -1.40389 v5,v5c,v5x -5.20599 -3.80210 -1.40389 :VZERY:v0,v0c,v0x -0.88954 0.00000 -0.88954 v5,v5c,v5x -0.88954 0.00000 -0.88954 :VZERX:v0,v0c,v0x -0.88954 0.00000 -0.88954 v5,v5c,v5x -0.88954 0.00000 -0.88954 ------- NpN.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)= -2.3035 E(BOTTOM)= -2.676 E(TOP)= -1.931 LOCAL ORBITAL :E1_0001: E( 1)= -0.2880 E(BOTTOM)= -1.110 E(TOP)= 0.534 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7550 E(BOTTOM)= 0.755 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6850 E(BOTTOM)= 0.685 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0160 E(BOTTOM)= -0.644 E(TOP)= 0.612 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2675419 -0.3026584 -0.3026584 -0.3026584 -0.0705041 :EIG00006: 0.7791413 0.7791413 0.7791413 0.9813708 1.1125332 :EIG00011: 1.1125332 1.1125332 1.1288134 1.1288134 1.1288134 :EIG00016: 1.1680280 1.2499186 1.2499186 1.2499186 1.3388514 :EIG00021: 1.3388514 1.8837737 2.9861459 2.9861459 2.9861459 :EIG00026: 3.0375775 3.0375775 3.0375775 3.3123665 3.3123665 :EIG00031: 3.3842599 3.5841040 3.5841040 3.5841040 4.0092440 :EIG00036: 4.0092440 4.0092440 4.1529380 4.1529380 4.5328256 :EIG00041: 4.5328256 4.5328256 4.6393023 4.6393023 4.6393023 :EIG00046: 4.6882115 4.8127375 4.8127375 4.8127375 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2675419 -2.2675419 -0.7212034 -0.7212034 -0.1191887 -0.1191887 -0.1191887 -0.1191887 -0.0705041 -0.0705041 0.7728154 0.7728154 0.7831997 0.7831997 0.7831997 0.7831997 0.9742791 0.9742791 1.1001595 1.1001595 1.1001595 1.1001595 1.1241526 1.1241526 1.1258873 1.1258873 1.1258873 1.1258873 1.1303861 1.1303861 1.1680280 1.1680280 1.2494804 1.2494804 1.2494804 1.2494804 1.2713157 1.2713157 1.3409857 1.3409857 1.3409857 1.3409857 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.549423 0.801634 1.00000000 :BAN00013: 13 0.674267 0.842730 1.00000000 :BAN00014: 14 0.674267 0.842730 1.00000000 :BAN00015: 15 0.680594 0.916618 1.00000000 :BAN00016: 16 0.680594 0.916618 1.00000000 :BAN00017: 17 0.864176 1.016759 1.00000000 :BAN00018: 18 0.864176 1.016759 1.00000000 :BAN00019: 19 0.997088 1.100160 0.74456376 :BAN00020: 20 0.997088 1.100160 0.74456376 :BAN00021: 21 1.029877 1.100160 0.25543624 :BAN00022: 22 1.029877 1.100160 0.25543624 :BAN00023: 23 1.086042 1.124153 0.00000000 :BAN00024: 24 1.086042 1.124153 0.00000000 :BAN00025: 25 1.098261 1.136557 0.00000000 :BAN00026: 26 1.098261 1.136557 0.00000000 :BAN00027: 27 1.112072 1.162969 0.00000000 Energy to separate low and high energystates: 0.49942 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.53440 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.639625 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0370 5.3416 0.7484 3.5021 0.0000 0.0000 0.0000 0.3481 0.4267 0.0000 0.0000 0.0000 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: 1.9559 -2.2320 5.0050 -0.3925 0.0501 -0.0073 0.0196 0.0370 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: 0.0811 0.7182 0.3366 0.7745 0.6983 0.7894 3.4825 1.0224 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.607100 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7381 3.7142 0.1180 0.0272 0.0000 0.0000 0.0000 0.0714 0.0789 0.0000 0.0000 0.0000 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: 1.7018 -0.0264 0.1611 -0.2785 0.0378 -0.3430 0.0111 -0.4166 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: 0.0363 0.7804 3.5532 0.7560 0.0802 0.9119 0.0162 0.9164 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.278545 :SUM : SUM OF EIGENVALUES = 4.128029550 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.736517482 Ry :2S 001: 2S -1637.478092497 Ry :2PP001: 2P* -1579.101212291 Ry :2P 001: 2P -1282.161184151 Ry :3S 001: 3S -413.837457495 Ry :3PP001: 3P* -387.386621545 Ry :3P 001: 3P -318.771870206 Ry :3DD001: 3D* -277.214971302 Ry :3D 001: 3D -263.383506323 Ry :4S 001: 4S -105.157836565 Ry :4PP001: 4P* -93.223692444 Ry :4P 001: 4P -75.228437295 Ry :4DD001: 4D* -56.322064247 Ry :4D 001: 4D -53.025611622 Ry :5S 001: 5S -22.489041761 Ry :5PP001: 5P* -17.819358573 Ry :5P 001: 5P -13.489150292 Ry :4FF001: 4F* -28.160007727 Ry :4F 001: 4F -27.292723590 Ry :5DD001: 5D* -6.668953098 Ry :5D 001: 5D -6.023765830 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.544344423 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13702.886405 0.000000 27384583.417807 27398286.304212 :RTO002: 2 9.116488 0.000000 199.003438 208.119926 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0317975 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6370946 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6070999 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.27599 0.99725 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7306473 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6428905 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6264623 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0061523 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0144079 :DIS : CHARGE DISTANCE ( 0.0144079 for atom 2 spin 1) 0.0102801 :BIG check (qbig,qrms,qtot) 0.480D-02 0.783D-02 0.103D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.26903 DISTAN 0.0097939 :CHARG: CLM CHARGE TOTAL 13.31250 DISTAN 0.0028225 :REDuction and DMIX in Broyd: 1.0796 0.2000 :INFO : Dynamic rescale 0.146D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 1.1058 Expected 0.4330 Next 0.2829 All 1.1115 :INFO : Bounds 0.180D+00 0.200D+00 0.354D+00 0.180D+00 :DIRM : MEMORY 8/8 RESCALE 1.456 RED 1.106 PRED 0.433 NEXT 0.283 :INFO : DMIXM and Projections 0.180D+00 0.283D+00 :DIRP : |BROYD|= 0.218D+00 |PRATT|= 0.181D-01 ANGLE= 170.4 DEGREES :DIRB : |BROYD|= 0.320D+00 |PRATT|= 0.288D-01 ANGLE= 132.3 DEGREES, STEP= 0.367D+00 MSEC1 MIXING SCHEME WITH 0.180 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6731761 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6857396 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6410844 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.906722 ------- NpN.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.52086E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.91209E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3536918E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3536918E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2478514E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2478514E-02 :DEN : DENSITY INTEGRALS = -21372.690562 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.69322 -3.69322 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.07954 -3.69322 -1.38632 v5,v5c,v5x -5.07954 -3.69322 -1.38632 :VZERY:v0,v0c,v0x -0.88184 0.00000 -0.88184 v5,v5c,v5x -0.88184 0.00000 -0.88184 :VZERX:v0,v0c,v0x -0.88184 0.00000 -0.88184 v5,v5c,v5x -0.88184 0.00000 -0.88184 ------- NpN.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)= -2.3120 E(BOTTOM)= -2.686 E(TOP)= -1.938 LOCAL ORBITAL :E1_0001: E( 1)= -0.2990 E(BOTTOM)= -1.122 E(TOP)= 0.524 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0320 E(BOTTOM)= -0.662 E(TOP)= 0.598 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2764021 -0.3140191 -0.3140191 -0.3140191 -0.0869577 :EIG00006: 0.7645331 0.7645331 0.7645331 0.9704932 1.0957017 :EIG00011: 1.0957017 1.0957017 1.1213932 1.1213932 1.1213932 :EIG00016: 1.1503064 1.2407363 1.2407363 1.2407363 1.3233530 :EIG00021: 1.3233530 1.8673808 2.9675630 2.9675630 2.9675630 :EIG00026: 3.0215575 3.0215575 3.0215575 3.2952562 3.2952562 :EIG00031: 3.3659859 3.5670962 3.5670962 3.5670962 3.9922259 :EIG00036: 3.9922259 3.9922259 4.1368426 4.1368426 4.5162589 :EIG00041: 4.5162589 4.5162589 4.6218697 4.6218697 4.6218697 :EIG00046: 4.6715051 4.7938925 4.7938925 4.7938925 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2764021 -2.2764021 -0.7315355 -0.7315355 -0.1310644 -0.1310644 -0.1310644 -0.1310644 -0.0869577 -0.0869577 0.7578556 0.7578556 0.7688710 0.7688710 0.7688710 0.7688710 0.9636651 0.9636651 1.0834174 1.0834174 1.0834174 1.0834174 1.1134648 1.1134648 1.1164810 1.1164810 1.1182488 1.1182488 1.1182488 1.1182488 1.1503064 1.1503064 1.2403399 1.2403399 1.2403399 1.2403399 1.2622885 1.2622885 1.3254501 1.3254501 1.3254501 1.3254501 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.532090 0.786439 1.00000000 :BAN00013: 13 0.657701 0.824877 1.00000000 :BAN00014: 14 0.657701 0.824877 1.00000000 :BAN00015: 15 0.664011 0.901615 1.00000000 :BAN00016: 16 0.664011 0.901615 1.00000000 :BAN00017: 17 0.846840 1.007367 1.00000000 :BAN00018: 18 0.846840 1.007367 1.00000000 :BAN00019: 19 0.984558 1.083417 0.74191617 :BAN00020: 20 0.984558 1.083417 0.74191617 :BAN00021: 21 1.020555 1.083417 0.25808383 :BAN00022: 22 1.020555 1.083417 0.25808383 :BAN00023: 23 1.076970 1.113465 0.00000000 :BAN00024: 24 1.076970 1.113465 0.00000000 :BAN00025: 25 1.089832 1.127678 0.00000000 :BAN00026: 26 1.089832 1.127678 0.00000000 :BAN00027: 27 1.103849 1.153153 0.00000000 Energy to separate low and high energystates: 0.48209 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.52556 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.679491 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0371 5.3406 0.7742 3.5170 0.0000 0.0000 0.0000 0.3488 0.4536 0.0000 0.0000 0.0000 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: 1.9556 -2.2407 4.9977 -0.4045 0.0503 -0.0232 0.0195 0.0214 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: 0.0815 0.6888 0.3429 0.7623 0.7239 0.7808 3.4975 1.0159 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.650399 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7384 3.7506 0.1239 0.0279 0.0000 0.0000 0.0000 0.0721 0.0850 0.0000 0.0000 0.0000 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: 1.7014 -0.0427 0.1629 -0.2909 0.0381 -0.3554 0.0111 -0.4289 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: 0.0370 0.7663 3.5876 0.7422 0.0858 0.9025 0.0168 0.9069 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.428523 :SUM : SUM OF EIGENVALUES = 3.901665839 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.739239246 Ry :2S 001: 2S -1637.480210851 Ry :2PP001: 2P* -1579.103454350 Ry :2P 001: 2P -1282.163307079 Ry :3S 001: 3S -413.839212004 Ry :3PP001: 3P* -387.388392087 Ry :3P 001: 3P -318.773640708 Ry :3DD001: 3D* -277.216726715 Ry :3D 001: 3D -263.385254549 Ry :4S 001: 4S -105.160037441 Ry :4PP001: 4P* -93.225891101 Ry :4P 001: 4P -75.230726631 Ry :4DD001: 4D* -56.324335332 Ry :4D 001: 4D -53.027906726 Ry :5S 001: 5S -22.492005463 Ry :5PP001: 5P* -17.822433334 Ry :5P 001: 5P -13.492579940 Ry :4FF001: 4F* -28.162219262 Ry :4F 001: 4F -27.294949021 Ry :5DD001: 5D* -6.672900598 Ry :5D 001: 5D -6.027883805 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.555025169 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13688.333496 0.000000 27384580.795093 27398269.128589 :RTO002: 2 9.108021 0.000000 199.000552 208.108573 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0986112 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6769433 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6503986 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.42595 0.99576 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6731761 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6857396 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6410844 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0119723 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0078494 :DIS : CHARGE DISTANCE ( 0.0119723 for atom 1 spin 1) 0.0099108 :BIG check (qbig,qrms,qtot) 0.399D-02 0.716D-02 0.991D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.88059 DISTAN 0.0024320 :CHARG: CLM CHARGE TOTAL 13.31310 DISTAN 0.0025946 :REDuction and DMIX in Broyd: 1.0804 0.2000 :INFO : Dynamic rescale 0.152D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 0.6733 Expected 0.2829 Next 0.2547 All 0.7218 :INFO : Bounds 0.249D+00 0.200D+00 0.393D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.520 RED 0.673 PRED 0.283 NEXT 0.255 :INFO : DMIXM and Projections 0.200D+00 0.255D+00 :DIRP : |BROYD|= 0.738D-01 |PRATT|= 0.520D-02 ANGLE= 18.4 DEGREES :DIRB : |BROYD|= 0.109D+00 |PRATT|= 0.235D-01 ANGLE= 55.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6871922 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6715812 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6412266 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.876744 ------- NpN.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.52623E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.91895E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3501996E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3501996E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2408089E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2408089E-02 :DEN : DENSITY INTEGRALS = -21372.497982 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.72584 -3.72584 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.11788 -3.72584 -1.39204 v5,v5c,v5x -5.11788 -3.72584 -1.39204 :VZERY:v0,v0c,v0x -0.88408 0.00000 -0.88408 v5,v5c,v5x -0.88408 0.00000 -0.88408 :VZERX:v0,v0c,v0x -0.88408 0.00000 -0.88408 v5,v5c,v5x -0.88408 0.00000 -0.88408 ------- NpN.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)= -2.3125 E(BOTTOM)= -2.686 E(TOP)= -1.939 LOCAL ORBITAL :E1_0001: E( 1)= -0.2980 E(BOTTOM)= -1.120 E(TOP)= 0.524 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0260 E(BOTTOM)= -0.656 E(TOP)= 0.604 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2762571 -0.3124663 -0.3124663 -0.3124663 -0.0809330 :EIG00006: 0.7691118 0.7691118 0.7691118 0.9714757 1.1001418 :EIG00011: 1.1001418 1.1001418 1.1205960 1.1205960 1.1205960 :EIG00016: 1.1557055 1.2416388 1.2416388 1.2416388 1.3272830 :EIG00021: 1.3272830 1.8711135 2.9731053 2.9731053 2.9731053 :EIG00026: 3.0258812 3.0258812 3.0258812 3.2999581 3.2999581 :EIG00031: 3.3711873 3.5719130 3.5719130 3.5719130 3.9972125 :EIG00036: 3.9972125 3.9972125 4.1417039 4.1417039 4.5205906 :EIG00041: 4.5205906 4.5205906 4.6265809 4.6265809 4.6265809 :EIG00046: 4.6760561 4.7994968 4.7994968 4.7994968 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2762571 -2.2762571 -0.7305579 -0.7305579 -0.1292156 -0.1292156 -0.1292156 -0.1292156 -0.0809330 -0.0809330 0.7627193 0.7627193 0.7732215 0.7732215 0.7732215 0.7732215 0.9645109 0.9645109 1.0878134 1.0878134 1.0878134 1.0878134 1.1158124 1.1158124 1.1176556 1.1176556 1.1176556 1.1176556 1.1179526 1.1179526 1.1557055 1.1557055 1.2411914 1.2411914 1.2411914 1.2411914 1.2630283 1.2630283 1.3293978 1.3293978 1.3293978 1.3293978 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.537635 0.791468 1.00000000 :BAN00013: 13 0.663400 0.829712 1.00000000 :BAN00014: 14 0.663400 0.829712 1.00000000 :BAN00015: 15 0.669754 0.906504 1.00000000 :BAN00016: 16 0.669754 0.906504 1.00000000 :BAN00017: 17 0.851397 1.007644 1.00000000 :BAN00018: 18 0.851397 1.007644 1.00000000 :BAN00019: 19 0.986572 1.087813 0.74308246 :BAN00020: 20 0.986572 1.087813 0.74308246 :BAN00021: 21 1.020828 1.087813 0.25691754 :BAN00022: 22 1.020828 1.087813 0.25691754 :BAN00023: 23 1.077163 1.115812 0.00000000 :BAN00024: 24 1.077163 1.115812 0.00000000 :BAN00025: 25 1.089652 1.127780 0.00000000 :BAN00026: 26 1.089652 1.127780 0.00000000 :BAN00027: 27 1.103528 1.153894 0.00000000 Energy to separate low and high energystates: 0.48763 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.52557 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.679887 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0374 5.3425 0.7689 3.5206 0.0000 0.0000 0.0000 0.3496 0.4473 0.0000 0.0000 0.0000 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: 1.9558 -2.2406 5.0021 -0.4026 0.0503 -0.0174 0.0196 0.0271 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: 0.0816 0.6993 0.3404 0.7624 0.7186 0.7844 3.5010 1.0158 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.631403 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7377 3.7345 0.1219 0.0277 0.0000 0.0000 0.0000 0.0718 0.0829 0.0000 0.0000 0.0000 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: 1.7008 -0.0366 0.1616 -0.2887 0.0379 -0.3533 0.0111 -0.4269 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: 0.0369 0.7711 3.5729 0.7467 0.0840 0.9049 0.0166 0.9070 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.391436 :SUM : SUM OF EIGENVALUES = 3.946472384 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.741584196 Ry :2S 001: 2S -1637.482963480 Ry :2PP001: 2P* -1579.106106797 Ry :2P 001: 2P -1282.166057658 Ry :3S 001: 3S -413.842575025 Ry :3PP001: 3P* -387.391710811 Ry :3P 001: 3P -318.777031120 Ry :3DD001: 3D* -277.220030721 Ry :3D 001: 3D -263.388585918 Ry :4S 001: 4S -105.163650041 Ry :4PP001: 4P* -93.229497479 Ry :4P 001: 4P -75.234355132 Ry :4DD001: 4D* -56.327957726 Ry :4D 001: 4D -53.031536045 Ry :5S 001: 5S -22.495543966 Ry :5PP001: 5P* -17.825908850 Ry :5P 001: 5P -13.495852223 Ry :4FF001: 4F* -28.165872920 Ry :4F 001: 4F -27.298605221 Ry :5DD001: 5D* -6.675839048 Ry :5D 001: 5D -6.030713494 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.550374228 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13699.090392 0.000000 27384579.782708 27398278.873100 :RTO002: 2 9.102829 0.000000 199.005098 208.107927 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0801233 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6773481 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6314034 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.38887 0.99613 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6871922 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6715812 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6412266 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0057675 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0073465 :DIS : CHARGE DISTANCE ( 0.0073465 for atom 2 spin 1) 0.0065570 :BIG check (qbig,qrms,qtot) 0.245D-02 0.467D-02 0.656D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01398 DISTAN 0.0027081 :CHARG: CLM CHARGE TOTAL 13.31295 DISTAN 0.0016647 :REDuction and DMIX in Broyd: 1.0870 0.2000 :INFO : Dynamic rescale 0.156D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.9087 Expected 0.2547 Next 0.1547 All 0.6740 :INFO : Bounds 0.297D+00 0.200D+00 0.646D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.560 RED 0.909 PRED 0.255 NEXT 0.155 :INFO : DMIXM and Projections 0.200D+00 0.155D+00 :DIRP : |BROYD|= 0.113D+00 |PRATT|= 0.595D-02 ANGLE= 169.3 DEGREES :DIRB : |BROYD|= 0.159D+00 |PRATT|= 0.159D-01 ANGLE= 107.1 DEGREES, STEP= 0.447D+00 MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6597525 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6924828 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6477647 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.888926 ------- NpN.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.51725E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.90853E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3512874E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3512874E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2340712E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2340712E-02 :DEN : DENSITY INTEGRALS = -21372.295847 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.67338 -3.67338 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.05683 -3.67338 -1.38345 v5,v5c,v5x -5.05683 -3.67338 -1.38345 :VZERY:v0,v0c,v0x -0.88034 0.00000 -0.88034 v5,v5c,v5x -0.88034 0.00000 -0.88034 :VZERX:v0,v0c,v0x -0.88034 0.00000 -0.88034 v5,v5c,v5x -0.88034 0.00000 -0.88034 ------- NpN.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)= -2.3160 E(BOTTOM)= -2.690 E(TOP)= -1.942 LOCAL ORBITAL :E1_0001: E( 1)= -0.3030 E(BOTTOM)= -1.126 E(TOP)= 0.520 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7400 E(BOTTOM)= 0.740 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6650 E(BOTTOM)= 0.665 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0340 E(BOTTOM)= -0.664 E(TOP)= 0.596 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2802157 -0.3177069 -0.3177069 -0.3177069 -0.0889505 :EIG00006: 0.7620853 0.7620853 0.7620853 0.9665093 1.0921181 :EIG00011: 1.0921181 1.0921181 1.1173882 1.1173882 1.1173882 :EIG00016: 1.1471742 1.2374526 1.2374526 1.2374526 1.3199104 :EIG00021: 1.3199104 1.8633870 2.9642108 2.9642108 2.9642108 :EIG00026: 3.0182015 3.0182015 3.0182015 3.2917570 3.2917570 :EIG00031: 3.3624197 3.5637916 3.5637916 3.5637916 3.9891291 :EIG00036: 3.9891291 3.9891291 4.1338769 4.1338769 4.5127016 :EIG00041: 4.5127016 4.5127016 4.6181685 4.6181685 4.6181685 :EIG00046: 4.6680861 4.7904452 4.7904452 4.7904452 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2802157 -2.2802157 -0.7352712 -0.7352712 -0.1347211 -0.1347211 -0.1347211 -0.1347211 -0.0889505 -0.0889505 0.7555038 0.7555038 0.7663454 0.7663454 0.7663454 0.7663454 0.9596780 0.9596780 1.0798334 1.0798334 1.0798334 1.0798334 1.1098841 1.1098841 1.1124781 1.1124781 1.1143289 1.1143289 1.1143289 1.1143289 1.1471742 1.1471742 1.2370291 1.2370291 1.2370291 1.2370291 1.2589272 1.2589272 1.3220068 1.3220068 1.3220068 1.3220068 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.529265 0.784130 1.00000000 :BAN00013: 13 0.655366 0.821178 1.00000000 :BAN00014: 14 0.655366 0.821178 1.00000000 :BAN00015: 15 0.661708 0.899281 1.00000000 :BAN00016: 16 0.661708 0.899281 1.00000000 :BAN00017: 17 0.843124 1.003420 1.00000000 :BAN00018: 18 0.843124 1.003420 1.00000000 :BAN00019: 19 0.980736 1.079833 0.74184383 :BAN00020: 20 0.980736 1.079833 0.74184383 :BAN00021: 21 1.016642 1.079833 0.25815617 :BAN00022: 22 1.016642 1.079833 0.25815617 :BAN00023: 23 1.073100 1.109884 0.00000000 :BAN00024: 24 1.073100 1.109884 0.00000000 :BAN00025: 25 1.085931 1.123808 0.00000000 :BAN00026: 26 1.085931 1.123808 0.00000000 :BAN00027: 27 1.099898 1.149423 0.00000000 Energy to separate low and high energystates: 0.47927 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.52162 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.706377 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0373 5.3407 0.7800 3.5378 0.0000 0.0000 0.0000 0.3498 0.4591 0.0000 0.0000 0.0000 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: 1.9556 -2.2445 4.9983 -0.4082 0.0504 -0.0251 0.0196 0.0195 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: 0.0817 0.6852 0.3424 0.7549 0.7297 0.7796 3.5182 1.0128 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.642918 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7379 3.7427 0.1247 0.0280 0.0000 0.0000 0.0000 0.0722 0.0857 0.0000 0.0000 0.0000 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: 1.7007 -0.0446 0.1626 -0.2945 0.0381 -0.3590 0.0111 -0.4325 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: 0.0372 0.7616 3.5801 0.7400 0.0867 0.8992 0.0169 0.9026 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.457680 :SUM : SUM OF EIGENVALUES = 3.840273075 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.742912621 Ry :2S 001: 2S -1637.483966726 Ry :2PP001: 2P* -1579.107180025 Ry :2P 001: 2P -1282.167063218 Ry :3S 001: 3S -413.843289608 Ry :3PP001: 3P* -387.392444222 Ry :3P 001: 3P -318.777740635 Ry :3DD001: 3D* -277.220761817 Ry :3D 001: 3D -263.389306458 Ry :4S 001: 4S -105.164384399 Ry :4PP001: 4P* -93.230233508 Ry :4P 001: 4P -75.235104098 Ry :4DD001: 4D* -56.328703988 Ry :4D 001: 4D -53.032285452 Ry :5S 001: 5S -22.496500028 Ry :5PP001: 5P* -17.826917492 Ry :5P 001: 5P -13.497029688 Ry :4FF001: 4F* -28.166596066 Ry :4F 001: 4F -27.299330776 Ry :5DD001: 5D* -6.677275442 Ry :5D 001: 5D -6.032236046 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.555636500 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13690.694755 0.000000 27384579.461454 27398270.156209 :RTO002: 2 9.099182 0.000000 199.003605 208.102787 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1083629 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7038297 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6429179 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.45511 0.99547 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6597525 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6924828 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6477647 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0088754 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0036549 :DIS : CHARGE DISTANCE ( 0.0088754 for atom 1 spin 1) 0.0062651 :BIG check (qbig,qrms,qtot) 0.296D-02 0.480D-02 0.627D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.82582 DISTAN 0.0004886 :CHARG: CLM CHARGE TOTAL 13.31324 DISTAN 0.0016556 :REDuction and DMIX in Broyd: 1.0875 0.2000 :INFO : Dynamic rescale 0.162D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.7147 Expected 0.1547 Next 0.2161 All 0.9197 :INFO : Bounds 0.217D+00 0.200D+00 0.463D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.620 RED 0.715 PRED 0.155 NEXT 0.216 :INFO : DMIXM and Projections 0.200D+00 0.216D+00 :DIRP : |BROYD|= 0.944D-01 |PRATT|= 0.111D-02 ANGLE= 137.1 DEGREES :DIRB : |BROYD|= 0.134D+00 |PRATT|= 0.147D-01 ANGLE= 75.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6367996 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.7104611 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6527394 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.874410 ------- NpN.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.50995E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.89985E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3521913E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3521913E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2266853E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2266853E-02 :DEN : DENSITY INTEGRALS = -21372.154770 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.63058 -3.63058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.00699 -3.63058 -1.37642 v5,v5c,v5x -5.00699 -3.63058 -1.37642 :VZERY:v0,v0c,v0x -0.87725 0.00000 -0.87725 v5,v5c,v5x -0.87725 0.00000 -0.87725 :VZERX:v0,v0c,v0x -0.87725 0.00000 -0.87725 v5,v5c,v5x -0.87725 0.00000 -0.87725 ------- NpN.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)= -2.3195 E(BOTTOM)= -2.694 E(TOP)= -1.945 LOCAL ORBITAL :E1_0001: E( 1)= -0.3060 E(BOTTOM)= -1.130 E(TOP)= 0.518 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7350 E(BOTTOM)= 0.735 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6600 E(BOTTOM)= 0.660 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0410 E(BOTTOM)= -0.672 E(TOP)= 0.590 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2832743 -0.3218590 -0.3218590 -0.3218590 -0.0955754 :EIG00006: 0.7563215 0.7563215 0.7563215 0.9625893 1.0856005 :EIG00011: 1.0856005 1.0856005 1.1149754 1.1149754 1.1149754 :EIG00016: 1.1401941 1.2341779 1.2341779 1.2341779 1.3139221 :EIG00021: 1.3139221 1.8572044 2.9570205 2.9570205 2.9570205 :EIG00026: 3.0119871 3.0119871 3.0119871 3.2851034 3.2851034 :EIG00031: 3.3552452 3.5572003 3.5572003 3.5572003 3.9826961 :EIG00036: 3.9826961 3.9826961 4.1275260 4.1275260 4.5062881 :EIG00041: 4.5062881 4.5062881 4.6113780 4.6113780 4.6113780 :EIG00046: 4.6616040 4.7830531 4.7830531 4.7830531 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2832743 -2.2832743 -0.7389731 -0.7389731 -0.1391009 -0.1391009 -0.1391009 -0.1391009 -0.0955754 -0.0955754 0.7495752 0.7495752 0.7607127 0.7607127 0.7607127 0.7607127 0.9558713 0.9558713 1.0733537 1.0733537 1.0733537 1.0733537 1.1033276 1.1033276 1.1099594 1.1099594 1.1118131 1.1118131 1.1118131 1.1118131 1.1401941 1.1401941 1.2337769 1.2337769 1.2337769 1.2337769 1.2557229 1.2557229 1.3160031 1.3160031 1.3160031 1.3160031 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.522400 0.778102 1.00000000 :BAN00013: 13 0.648752 0.814228 1.00000000 :BAN00014: 14 0.648752 0.814228 1.00000000 :BAN00015: 15 0.655081 0.893349 1.00000000 :BAN00016: 16 0.655081 0.893349 1.00000000 :BAN00017: 17 0.836388 1.000119 1.00000000 :BAN00018: 18 0.836388 1.000119 1.00000000 :BAN00019: 19 0.976050 1.073354 0.74098526 :BAN00020: 20 0.976050 1.073354 0.74098526 :BAN00021: 21 1.013385 1.073354 0.25901474 :BAN00022: 22 1.013385 1.073354 0.25901474 :BAN00023: 23 1.069946 1.103328 0.00000000 :BAN00024: 24 1.069946 1.103328 0.00000000 :BAN00025: 25 1.083086 1.120729 0.00000000 :BAN00026: 26 1.083086 1.120729 0.00000000 :BAN00027: 27 1.097112 1.145890 0.00000000 Energy to separate low and high energystates: 0.47240 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.51857 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.722975 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0373 5.3401 0.7903 3.5446 0.0000 0.0000 0.0000 0.3500 0.4700 0.0000 0.0000 0.0000 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: 1.9555 -2.2474 4.9951 -0.4127 0.0504 -0.0315 0.0195 0.0132 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: 0.0818 0.6817 0.3450 0.7511 0.7399 0.7739 3.5251 1.0104 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.661232 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7381 3.7580 0.1271 0.0283 0.0000 0.0000 0.0000 0.0725 0.0882 0.0000 0.0000 0.0000 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: 1.7006 -0.0512 0.1635 -0.2992 0.0382 -0.3637 0.0111 -0.4364 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: 0.0375 0.7544 3.5946 0.7349 0.0890 0.8933 0.0172 0.8985 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.519222 :SUM : SUM OF EIGENVALUES = 3.761856190 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.743750561 Ry :2S 001: 2S -1637.484507706 Ry :2PP001: 2P* -1579.107784451 Ry :2P 001: 2P -1282.167606290 Ry :3S 001: 3S -413.843574166 Ry :3PP001: 3P* -387.392745607 Ry :3P 001: 3P -318.778020632 Ry :3DD001: 3D* -277.221060447 Ry :3D 001: 3D -263.389595731 Ry :4S 001: 4S -105.164683409 Ry :4PP001: 4P* -93.230534061 Ry :4P 001: 4P -75.235415460 Ry :4DD001: 4D* -56.329012961 Ry :4D 001: 4D -53.032597051 Ry :5S 001: 5S -22.496993602 Ry :5PP001: 5P* -17.827457167 Ry :5P 001: 5P -13.497717012 Ry :4FF001: 4F* -28.166884955 Ry :4F 001: 4F -27.299621726 Ry :5DD001: 5D* -6.678186607 Ry :5D 001: 5D -6.033220794 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.559889982 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13684.135038 0.000000 27384579.213491 27398263.348528 :RTO002: 2 9.096902 0.000000 199.002354 208.099256 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1349928 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7204195 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6612320 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.51664 0.99486 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6367996 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.7104611 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6527394 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0072056 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0064653 :DIS : CHARGE DISTANCE ( 0.0072056 for atom 1 spin 1) 0.0068354 :BIG check (qbig,qrms,qtot) 0.240D-02 0.484D-02 0.684D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.67470 DISTAN 0.0028220 :CHARG: CLM CHARGE TOTAL 13.31349 DISTAN 0.0016450 :REDuction and DMIX in Broyd: 1.0864 0.2000 :INFO : Dynamic rescale 0.168D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 4.1442 Expected 0.2161 Next 0.2060 All 1.0902 :INFO : Bounds 0.183D+00 0.200D+00 0.486D+00 0.183D+00 :DIRM : MEMORY 8/8 RESCALE 1.683 RED 4.144 PRED 0.216 NEXT 0.206 :INFO : DMIXM and Projections 0.183D+00 0.206D+00 :DIRP : |BROYD|= 0.515D-01 |PRATT|= 0.613D-02 ANGLE= 171.0 DEGREES :DIRB : |BROYD|= 0.684D-01 |PRATT|= 0.147D-01 ANGLE= 139.4 DEGREES MSEC1 MIXING SCHEME WITH 0.183 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6479671 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.7021370 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6498958 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.855598 ------- NpN.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.51372E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.90416E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3520661E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3520661E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2288361E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2288361E-02 :DEN : DENSITY INTEGRALS = -21372.251945 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65248 -3.65248 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.03258 -3.65248 -1.38010 v5,v5c,v5x -5.03258 -3.65248 -1.38010 :VZERY:v0,v0c,v0x -0.87882 0.00000 -0.87882 v5,v5c,v5x -0.87882 0.00000 -0.87882 :VZERX:v0,v0c,v0x -0.87882 0.00000 -0.87882 v5,v5c,v5x -0.87882 0.00000 -0.87882 ------- NpN.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)= -2.3175 E(BOTTOM)= -2.692 E(TOP)= -1.943 LOCAL ORBITAL :E1_0001: E( 1)= -0.3040 E(BOTTOM)= -1.128 E(TOP)= 0.520 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7400 E(BOTTOM)= 0.740 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6600 E(BOTTOM)= 0.660 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0370 E(BOTTOM)= -0.668 E(TOP)= 0.594 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2814715 -0.3195570 -0.3195570 -0.3195570 -0.0922362 :EIG00006: 0.7592928 0.7592928 0.7592928 0.9647973 1.0889878 :EIG00011: 1.0889878 1.0889878 1.1164677 1.1164677 1.1164677 :EIG00016: 1.1437653 1.2360137 1.2360137 1.2360137 1.3170475 :EIG00021: 1.3170475 1.8603386 2.9605730 2.9605730 2.9605730 :EIG00026: 3.0152843 3.0152843 3.0152843 3.2885884 3.2885884 :EIG00031: 3.3589132 3.5605949 3.5605949 3.5605949 3.9856550 :EIG00036: 3.9856550 3.9856550 4.1309414 4.1309414 4.5096180 :EIG00041: 4.5096180 4.5096180 4.6150317 4.6150317 4.6150317 :EIG00046: 4.6649613 4.7868529 4.7868529 4.7868529 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2814715 -2.2814715 -0.7368758 -0.7368758 -0.1366963 -0.1366963 -0.1366962 -0.1366962 -0.0922362 -0.0922362 0.7526166 0.7526166 0.7636278 0.7636278 0.7636278 0.7636278 0.9580236 0.9580236 1.0767256 1.0767256 1.0767256 1.0767256 1.1067308 1.1067308 1.1115005 1.1115005 1.1133435 1.1133435 1.1133435 1.1133435 1.1437653 1.1437653 1.2356057 1.2356057 1.2356057 1.2356057 1.2575389 1.2575389 1.3191354 1.3191354 1.3191354 1.3191354 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.525900 0.781190 1.00000000 :BAN00013: 13 0.652107 0.817818 1.00000000 :BAN00014: 14 0.652107 0.817818 1.00000000 :BAN00015: 15 0.658440 0.896399 1.00000000 :BAN00016: 16 0.658440 0.896399 1.00000000 :BAN00017: 17 0.839881 1.002025 1.00000000 :BAN00018: 18 0.839881 1.002025 1.00000000 :BAN00019: 19 0.978597 1.076726 0.74136335 :BAN00020: 20 0.978597 1.076726 0.74136335 :BAN00021: 21 1.015266 1.076726 0.25863665 :BAN00022: 22 1.015266 1.076726 0.25863665 :BAN00023: 23 1.071779 1.106731 0.00000000 :BAN00024: 24 1.071779 1.106731 0.00000000 :BAN00025: 25 1.084778 1.122523 0.00000000 :BAN00026: 26 1.084778 1.122523 0.00000000 :BAN00027: 27 1.098773 1.147888 0.00000000 Energy to separate low and high energystates: 0.47590 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.52036 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.713645 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0373 5.3405 0.7852 3.5400 0.0000 0.0000 0.0000 0.3497 0.4649 0.0000 0.0000 0.0000 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: 1.9556 -2.2457 4.9965 -0.4102 0.0504 -0.0283 0.0195 0.0164 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: 0.0818 0.6768 0.3440 0.7514 0.7348 0.7786 3.5205 1.0118 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.653999 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7379 3.7522 0.1260 0.0282 0.0000 0.0000 0.0000 0.0724 0.0870 0.0000 0.0000 0.0000 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: 1.7007 -0.0479 0.1631 -0.2966 0.0381 -0.3611 0.0111 -0.4344 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: 0.0373 0.7636 3.5892 0.7381 0.0879 0.8968 0.0171 0.9000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.490395 :SUM : SUM OF EIGENVALUES = 3.809588564 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.743163557 Ry :2S 001: 2S -1637.484036692 Ry :2PP001: 2P* -1579.107289259 Ry :2P 001: 2P -1282.167134421 Ry :3S 001: 3S -413.843182333 Ry :3PP001: 3P* -387.392349867 Ry :3P 001: 3P -318.777626630 Ry :3DD001: 3D* -277.220666942 Ry :3D 001: 3D -263.389204163 Ry :4S 001: 4S -105.164217316 Ry :4PP001: 4P* -93.230068212 Ry :4P 001: 4P -75.234933483 Ry :4DD001: 4D* -56.328534059 Ry :4D 001: 4D -53.032113868 Ry :5S 001: 5S -22.496381823 Ry :5PP001: 5P* -17.826823144 Ry :5P 001: 5P -13.497011862 Ry :4FF001: 4F* -28.166417317 Ry :4F 001: 4F -27.299151597 Ry :5DD001: 5D* -6.677376630 Ry :5D 001: 5D -6.032376440 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.557691588 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13687.444476 0.000000 27384579.693979 27398267.138456 :RTO002: 2 9.097666 0.000000 199.003093 208.100758 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1227292 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7110933 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6539985 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.48782 0.99515 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6479671 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.7021370 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6498958 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0066401 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0031807 :DIS : CHARGE DISTANCE ( 0.0066401 for atom 1 spin 1) 0.0049104 :BIG check (qbig,qrms,qtot) 0.221D-02 0.368D-02 0.491D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.75427 DISTAN 0.0018364 :CHARG: CLM CHARGE TOTAL 13.31337 DISTAN 0.0012428 :REDuction and DMIX in Broyd: 1.0902 0.2000 :INFO : Dynamic rescale 0.176D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.7051 Expected 0.2060 Next 0.1796 All 0.7370 :INFO : Bounds 0.249D+00 0.200D+00 0.557D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.756 RED 0.705 PRED 0.206 NEXT 0.180 :INFO : DMIXM and Projections 0.200D+00 0.180D+00 :DIRP : |BROYD|= 0.907D-01 |PRATT|= 0.454D-02 ANGLE= 170.3 DEGREES :DIRB : |BROYD|= 0.119D+00 |PRATT|= 0.119D-01 ANGLE= 133.6 DEGREES, STEP= 0.660D+00 MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6668386 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6883389 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6448225 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.859784 ------- NpN.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.52012E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.91141E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3520549E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3520549E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2331450E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2331450E-02 :DEN : DENSITY INTEGRALS = -21372.463021 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.68950 -3.68950 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.07580 -3.68950 -1.38630 v5,v5c,v5x -5.07580 -3.68950 -1.38630 :VZERY:v0,v0c,v0x -0.88146 0.00000 -0.88146 v5,v5c,v5x -0.88146 0.00000 -0.88146 :VZERX:v0,v0c,v0x -0.88146 0.00000 -0.88146 v5,v5c,v5x -0.88146 0.00000 -0.88146 ------- NpN.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)= -2.3140 E(BOTTOM)= -2.688 E(TOP)= -1.940 LOCAL ORBITAL :E1_0001: E( 1)= -0.3010 E(BOTTOM)= -1.124 E(TOP)= 0.522 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7400 E(BOTTOM)= 0.740 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6650 E(BOTTOM)= 0.665 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0320 E(BOTTOM)= -0.662 E(TOP)= 0.598 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2781204 -0.3154436 -0.3154436 -0.3154436 -0.0866647 :EIG00006: 0.7643314 0.7643314 0.7643314 0.9688020 1.0947875 :EIG00011: 1.0947875 1.0947875 1.1194169 1.1194169 1.1194169 :EIG00016: 1.1498077 1.2394719 1.2394719 1.2394719 1.3224227 :EIG00021: 1.3224227 1.8662039 2.9671628 2.9671628 2.9671628 :EIG00026: 3.0208323 3.0208323 3.0208323 3.2944834 3.2944834 :EIG00031: 3.3651514 3.5665186 3.5665186 3.5665186 3.9920609 :EIG00036: 3.9920609 3.9920609 4.1365131 4.1365131 4.5153276 :EIG00041: 4.5153276 4.5153276 4.6210561 4.6210561 4.6210561 :EIG00046: 4.6707200 4.7932945 4.7932945 4.7932945 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2781204 -2.2781204 -0.7330763 -0.7330763 -0.1324261 -0.1324261 -0.1324261 -0.1324261 -0.0866647 -0.0866647 0.7577560 0.7577560 0.7685873 0.7685873 0.7685873 0.7685873 0.9619542 0.9619542 1.0824979 1.0824979 1.0824979 1.0824979 1.1125580 1.1125580 1.1145258 1.1145258 1.1163608 1.1163608 1.1163608 1.1163608 1.1498077 1.1498077 1.2390499 1.2390499 1.2390499 1.2390499 1.2609419 1.2609419 1.3245222 1.3245222 1.3245222 1.3245222 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.531804 0.786398 1.00000000 :BAN00013: 13 0.657736 0.823945 1.00000000 :BAN00014: 14 0.657736 0.823945 1.00000000 :BAN00015: 15 0.664073 0.901546 1.00000000 :BAN00016: 16 0.664073 0.901546 1.00000000 :BAN00017: 17 0.845856 1.005589 1.00000000 :BAN00018: 18 0.845856 1.005589 1.00000000 :BAN00019: 19 0.983117 1.082498 0.74199974 :BAN00020: 20 0.983117 1.082498 0.74199974 :BAN00021: 21 1.018797 1.082498 0.25800026 :BAN00022: 22 1.018797 1.082498 0.25800026 :BAN00023: 23 1.075217 1.112558 0.00000000 :BAN00024: 24 1.075217 1.112558 0.00000000 :BAN00025: 25 1.088024 1.125907 0.00000000 :BAN00026: 26 1.088024 1.125907 0.00000000 :BAN00027: 27 1.101957 1.151570 0.00000000 Energy to separate low and high energystates: 0.48180 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.52375 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.695350 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0373 5.3413 0.7768 3.5293 0.0000 0.0000 0.0000 0.3496 0.4559 0.0000 0.0000 0.0000 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: 1.9557 -2.2424 4.9987 -0.4059 0.0504 -0.0229 0.0196 0.0217 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: 0.0816 0.6929 0.3426 0.7591 0.7265 0.7805 3.5098 1.0144 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.645710 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7380 3.7462 0.1240 0.0280 0.0000 0.0000 0.0000 0.0721 0.0851 0.0000 0.0000 0.0000 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: 1.7009 -0.0423 0.1625 -0.2922 0.0380 -0.3567 0.0111 -0.4302 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: 0.0371 0.7660 3.5836 0.7422 0.0860 0.9009 0.0169 0.9047 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.443422 :SUM : SUM OF EIGENVALUES = 3.896959624 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.741657775 Ry :2S 001: 2S -1637.482703549 Ry :2PP001: 2P* -1579.105921577 Ry :2P 001: 2P -1282.165799946 Ry :3S 001: 3S -413.841940471 Ry :3PP001: 3P* -387.391104397 Ry :3P 001: 3P -318.776379294 Ry :3DD001: 3D* -277.219426615 Ry :3D 001: 3D -263.387965212 Ry :4S 001: 4S -105.162834983 Ry :4PP001: 4P* -93.228686720 Ry :4P 001: 4P -75.233523949 Ry :4DD001: 4D* -56.327130265 Ry :4D 001: 4D -53.030702615 Ry :5S 001: 5S -22.494772372 Ry :5PP001: 5P* -17.825182041 Ry :5P 001: 5P -13.495269506 Ry :4FF001: 4F* -28.165030493 Ry :4F 001: 4F -27.297760523 Ry :5DD001: 5D* -6.675485918 Ry :5D 001: 5D -6.030435817 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.554190537 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13691.672694 0.000000 27384580.500258 27398272.172952 :RTO002: 2 9.101460 0.000000 199.004381 208.105842 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1023403 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6928032 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6457102 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.44085 0.99561 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6668386 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6883389 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6448225 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0034218 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008109 :DIS : CHARGE DISTANCE ( 0.0034218 for atom 1 spin 1) 0.0021163 :BIG check (qbig,qrms,qtot) 0.114D-02 0.176D-02 0.212D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.88823 DISTAN 0.0004464 :CHARG: CLM CHARGE TOTAL 13.31317 DISTAN 0.0005597 :REDuction and DMIX in Broyd: 1.0958 0.2000 :INFO : Dynamic rescale 0.187D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.3619 Expected 0.1796 Next 0.2224 All 0.4236 :INFO : Bounds 0.400D+00 0.200D+00 0.450D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.873 RED 0.362 PRED 0.180 NEXT 0.222 :INFO : DMIXM and Projections 0.200D+00 0.222D+00 :DIRP : |BROYD|= 0.399D-01 |PRATT|= 0.118D-02 ANGLE= 159.0 DEGREES :DIRB : |BROYD|= 0.508D-01 |PRATT|= 0.508D-02 ANGLE= 121.3 DEGREES, STEP= 0.605D+00 MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6744996 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6829669 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6425335 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.863001 ------- NpN.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.52277E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.91436E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3523386E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3523386E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2350039E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2350039E-02 :DEN : DENSITY INTEGRALS = -21372.569765 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.70470 -3.70470 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.09355 -3.70470 -1.38885 v5,v5c,v5x -5.09355 -3.70470 -1.38885 :VZERY:v0,v0c,v0x -0.88254 0.00000 -0.88254 v5,v5c,v5x -0.88254 0.00000 -0.88254 :VZERX:v0,v0c,v0x -0.88254 0.00000 -0.88254 v5,v5c,v5x -0.88254 0.00000 -0.88254 ------- NpN.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)= -2.3125 E(BOTTOM)= -2.686 E(TOP)= -1.939 LOCAL ORBITAL :E1_0001: E( 1)= -0.2990 E(BOTTOM)= -1.122 E(TOP)= 0.524 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0300 E(BOTTOM)= -0.660 E(TOP)= 0.600 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2765627 -0.3136183 -0.3136183 -0.3136183 -0.0844305 :EIG00006: 0.7664034 0.7664034 0.7664034 0.9705974 1.0972146 :EIG00011: 1.0972146 1.0972146 1.1208090 1.1208090 1.1208090 :EIG00016: 1.1522873 1.2409775 1.2409775 1.2409775 1.3246848 :EIG00021: 1.3246848 1.8684584 2.9695726 2.9695726 2.9695726 :EIG00026: 3.0230944 3.0230944 3.0230944 3.2969085 3.2969085 :EIG00031: 3.3677274 3.5689178 3.5689178 3.5689178 3.9939628 :EIG00036: 3.9939628 3.9939628 4.1386756 4.1386756 4.5177221 :EIG00041: 4.5177221 4.5177221 4.6234398 4.6234398 4.6234398 :EIG00046: 4.6731213 4.7959503 4.7959503 4.7959503 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2765627 -2.2765627 -0.7313613 -0.7313613 -0.1305463 -0.1305463 -0.1305463 -0.1305463 -0.0844305 -0.0844305 0.7598580 0.7598580 0.7706350 0.7706350 0.7706350 0.7706350 0.9637160 0.9637160 1.0849132 1.0849132 1.0849132 1.0849132 1.1149965 1.1149965 1.1159455 1.1159455 1.1177630 1.1177630 1.1177630 1.1177630 1.1522873 1.1522873 1.2405556 1.2405556 1.2405556 1.2405556 1.2624493 1.2624493 1.3267887 1.3267887 1.3267887 1.3267887 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.534216 0.788523 1.00000000 :BAN00013: 13 0.660016 0.826496 1.00000000 :BAN00014: 14 0.660016 0.826496 1.00000000 :BAN00015: 15 0.666351 0.903649 1.00000000 :BAN00016: 16 0.666351 0.903649 1.00000000 :BAN00017: 17 0.848352 1.007204 1.00000000 :BAN00018: 18 0.848352 1.007204 1.00000000 :BAN00019: 19 0.985083 1.084913 0.74229055 :BAN00020: 20 0.985083 1.084913 0.74229055 :BAN00021: 21 1.020399 1.084913 0.25770945 :BAN00022: 22 1.020399 1.084913 0.25770945 :BAN00023: 23 1.076791 1.114997 0.00000000 :BAN00024: 24 1.076791 1.114997 0.00000000 :BAN00025: 25 1.089519 1.127457 0.00000000 :BAN00026: 26 1.089519 1.127457 0.00000000 :BAN00027: 27 1.103442 1.153213 0.00000000 Energy to separate low and high energystates: 0.48422 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.52529 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.680608 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0373 5.3410 0.7723 3.5195 0.0000 0.0000 0.0000 0.3493 0.4511 0.0000 0.0000 0.0000 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: 1.9557 -2.2409 4.9995 -0.4040 0.0503 -0.0207 0.0196 0.0238 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: 0.0816 0.6883 0.3415 0.7591 0.7220 0.7819 3.5000 1.0155 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.637174 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7380 3.7387 0.1231 0.0279 0.0000 0.0000 0.0000 0.0720 0.0841 0.0000 0.0000 0.0000 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: 1.7010 -0.0401 0.1623 -0.2902 0.0380 -0.3547 0.0111 -0.4283 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: 0.0370 0.7664 3.5763 0.7449 0.0851 0.9009 0.0168 0.9060 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.408796 :SUM : SUM OF EIGENVALUES = 3.907967839 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.740883444 Ry :2S 001: 2S -1637.481984455 Ry :2PP001: 2P* -1579.105192589 Ry :2P 001: 2P -1282.165080375 Ry :3S 001: 3S -413.841222426 Ry :3PP001: 3P* -387.390388110 Ry :3P 001: 3P -318.775655765 Ry :3DD001: 3D* -277.218713766 Ry :3D 001: 3D -263.387250876 Ry :4S 001: 4S -105.162012588 Ry :4PP001: 4P* -93.227865371 Ry :4P 001: 4P -75.232683854 Ry :4DD001: 4D* -56.326293931 Ry :4D 001: 4D -53.029861202 Ry :5S 001: 5S -22.493823702 Ry :5PP001: 5P* -17.824221228 Ry :5P 001: 5P -13.494270131 Ry :4FF001: 4F* -28.164201629 Ry :4F 001: 4F -27.296928917 Ry :5DD001: 5D* -6.674433784 Ry :5D 001: 5D -6.029366234 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.552884763 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13693.318412 0.000000 27384581.062394 27398274.380806 :RTO002: 2 9.103298 0.000000 199.004954 208.108252 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0909921 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6780640 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6371735 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.40623 0.99595 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6744996 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6829669 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6425335 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0035391 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0039567 :DIS : CHARGE DISTANCE ( 0.0039567 for atom 2 spin 1) 0.0037479 :BIG check (qbig,qrms,qtot) 0.132D-02 0.265D-02 0.375D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.94329 DISTAN 0.0032034 :CHARG: CLM CHARGE TOTAL 13.31309 DISTAN 0.0009635 :REDuction and DMIX in Broyd: 1.0925 0.2000 :INFO : Dynamic rescale 0.183D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 5.2178 Expected 0.2224 Next 0.0942 All 2.3378 :INFO : Bounds 0.100D+00 0.200D+00 0.106D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 1.835 RED 5.218 PRED 0.222 NEXT 0.094 :INFO : DMIXM and Projections 0.100D+00 0.942D-01 :DIRP : |BROYD|= 0.783D-01 |PRATT|= 0.414D-02 ANGLE= 175.0 DEGREES :DIRB : |BROYD|= 0.104D+00 |PRATT|= 0.594D-02 ANGLE= 148.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6577029 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6954231 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6468740 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.890792 ------- NpN.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.51740E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.90819E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3527165E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3527165E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2303215E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2303215E-02 :DEN : DENSITY INTEGRALS = -21372.434442 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.67341 -3.67341 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.05720 -3.67341 -1.38379 v5,v5c,v5x -5.05720 -3.67341 -1.38379 :VZERY:v0,v0c,v0x -0.88030 0.00000 -0.88030 v5,v5c,v5x -0.88030 0.00000 -0.88030 :VZERX:v0,v0c,v0x -0.88030 0.00000 -0.88030 v5,v5c,v5x -0.88030 0.00000 -0.88030 ------- NpN.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)= -2.3150 E(BOTTOM)= -2.689 E(TOP)= -1.941 LOCAL ORBITAL :E1_0001: E( 1)= -0.3020 E(BOTTOM)= -1.126 E(TOP)= 0.522 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7400 E(BOTTOM)= 0.740 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6650 E(BOTTOM)= 0.665 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0350 E(BOTTOM)= -0.666 E(TOP)= 0.596 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2790589 -0.3168422 -0.3168422 -0.3168422 -0.0891036 :EIG00006: 0.7622558 0.7622558 0.7622558 0.9675047 1.0924021 :EIG00011: 1.0924021 1.0924021 1.1187441 1.1187441 1.1187441 :EIG00016: 1.1472221 1.2384260 1.2384260 1.2384260 1.3202619 :EIG00021: 1.3202619 1.8638801 2.9644039 2.9644039 2.9644039 :EIG00026: 3.0185402 3.0185402 3.0185402 3.2920289 3.2920289 :EIG00031: 3.3624935 3.5641115 3.5641115 3.5641115 3.9894422 :EIG00036: 3.9894422 3.9894422 4.1341368 4.1341368 4.5129919 :EIG00041: 4.5129919 4.5129919 4.6184863 4.6184863 4.6184863 :EIG00046: 4.6683601 4.7905712 4.7905712 4.7905712 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2790589 -2.2790589 -0.7342863 -0.7342863 -0.1339200 -0.1339200 -0.1339200 -0.1339200 -0.0891036 -0.0891036 0.7556106 0.7556106 0.7665668 0.7665668 0.7665668 0.7665668 0.9607023 0.9607023 1.0801270 1.0801270 1.0801270 1.0801270 1.1101576 1.1101576 1.1138082 1.1138082 1.1156409 1.1156409 1.1156409 1.1156409 1.1472221 1.1472221 1.2380145 1.2380145 1.2380145 1.2380145 1.2599326 1.2599326 1.3223550 1.3223550 1.3223550 1.3223550 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.529270 0.784210 1.00000000 :BAN00013: 13 0.655304 0.821381 1.00000000 :BAN00014: 14 0.655304 0.821381 1.00000000 :BAN00015: 15 0.661635 0.899398 1.00000000 :BAN00016: 16 0.661635 0.899398 1.00000000 :BAN00017: 17 0.843383 1.004549 1.00000000 :BAN00018: 18 0.843383 1.004549 1.00000000 :BAN00019: 19 0.981504 1.080127 0.74162958 :BAN00020: 20 0.981504 1.080127 0.74162958 :BAN00021: 21 1.017775 1.080127 0.25837042 :BAN00022: 22 1.017775 1.080127 0.25837042 :BAN00023: 23 1.074239 1.110158 0.00000000 :BAN00024: 24 1.074239 1.110158 0.00000000 :BAN00025: 25 1.087166 1.124961 0.00000000 :BAN00026: 26 1.087166 1.124961 0.00000000 :BAN00027: 27 1.101136 1.150436 0.00000000 Energy to separate low and high energystates: 0.47927 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.52281 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.699980 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0372 5.3401 0.7794 3.5326 0.0000 0.0000 0.0000 0.3494 0.4589 0.0000 0.0000 0.0000 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: 1.9556 -2.2433 4.9973 -0.4074 0.0504 -0.0252 0.0195 0.0194 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: 0.0816 0.6852 0.3428 0.7556 0.7291 0.7794 3.5131 1.0136 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.644874 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7380 3.7444 0.1248 0.0281 0.0000 0.0000 0.0000 0.0722 0.0859 0.0000 0.0000 0.0000 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: 1.7008 -0.0448 0.1629 -0.2938 0.0381 -0.3583 0.0111 -0.4317 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: 0.0372 0.7628 3.5815 0.7403 0.0867 0.8991 0.0169 0.9033 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.453877 :SUM : SUM OF EIGENVALUES = 3.854169970 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.741764907 Ry :2S 001: 2S -1637.482692586 Ry :2PP001: 2P* -1579.105936873 Ry :2P 001: 2P -1282.165789804 Ry :3S 001: 3S -413.841803097 Ry :3PP001: 3P* -387.390976311 Ry :3P 001: 3P -318.776236691 Ry :3DD001: 3D* -277.219298940 Ry :3D 001: 3D -263.387832101 Ry :4S 001: 4S -105.162648082 Ry :4PP001: 4P* -93.228501169 Ry :4P 001: 4P -75.233333691 Ry :4DD001: 4D* -56.326940932 Ry :4D 001: 4D -53.030511896 Ry :5S 001: 5S -22.494623642 Ry :5PP001: 5P* -17.825051828 Ry :5P 001: 5P -13.495198965 Ry :4FF001: 4F* -28.164835557 Ry :4F 001: 4F -27.297565170 Ry :5DD001: 5D* -6.675509615 Ry :5D 001: 5D -6.030490522 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.555926134 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13688.359989 0.000000 27384580.617476 27398268.977465 :RTO002: 2 9.100505 0.000000 199.004423 208.104927 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1090018 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6974302 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6448735 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.45131 0.99551 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6577029 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6954231 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6468740 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015583 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014938 :DIS : CHARGE DISTANCE ( 0.0015583 for atom 1 spin 1) 0.0015260 :BIG check (qbig,qrms,qtot) 0.519D-03 0.108D-02 0.153D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.83304 DISTAN 0.0007006 :CHARG: CLM CHARGE TOTAL 13.31327 DISTAN 0.0003904 :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.194D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.3256 Expected 0.0942 Next 0.2112 All 0.3232 :INFO : Bounds 0.200D+00 0.200D+00 0.473D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.938 RED 0.326 PRED 0.094 NEXT 0.211 :INFO : DMIXM and Projections 0.200D+00 0.211D+00 :DIRP : |BROYD|= 0.381D-01 |PRATT|= 0.191D-02 ANGLE= 170.2 DEGREES :DIRB : |BROYD|= 0.500D-01 |PRATT|= 0.394D-02 ANGLE= 105.8 DEGREES, STEP= 0.880D+00 MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6496549 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.7014831 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6488620 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.871898 ------- NpN.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.51492E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.90533E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3530701E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3530701E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2286290E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2286290E-02 :DEN : DENSITY INTEGRALS = -21372.392253 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65884 -3.65884 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04031 -3.65884 -1.38148 v5,v5c,v5x -5.04031 -3.65884 -1.38148 :VZERY:v0,v0c,v0x -0.87925 0.00000 -0.87925 v5,v5c,v5x -0.87925 0.00000 -0.87925 :VZERX:v0,v0c,v0x -0.87925 0.00000 -0.87925 v5,v5c,v5x -0.87925 0.00000 -0.87925 ------- NpN.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)= -2.3160 E(BOTTOM)= -2.690 E(TOP)= -1.942 LOCAL ORBITAL :E1_0001: E( 1)= -0.3040 E(BOTTOM)= -1.128 E(TOP)= 0.520 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7400 E(BOTTOM)= 0.740 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6600 E(BOTTOM)= 0.660 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0370 E(BOTTOM)= -0.668 E(TOP)= 0.594 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2800818 -0.3182380 -0.3182380 -0.3182380 -0.0913020 :EIG00006: 0.7603390 0.7603390 0.7603390 0.9661779 1.0901984 :EIG00011: 1.0901984 1.0901984 1.1179319 1.1179319 1.1179319 :EIG00016: 1.1448701 1.2373308 1.2373308 1.2373308 1.3182550 :EIG00021: 1.3182550 1.8617063 2.9618739 2.9618739 2.9618739 :EIG00026: 3.0165192 3.0165192 3.0165192 3.2898290 3.2898290 :EIG00031: 3.3600752 3.5618817 3.5618817 3.5618817 3.9870202 :EIG00036: 3.9870202 3.9870202 4.1322042 4.1322042 4.5108326 :EIG00041: 4.5108326 4.5108326 4.6163533 4.6163533 4.6163533 :EIG00046: 4.6661691 4.7880871 4.7880871 4.7880871 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2800818 -2.2800818 -0.7355284 -0.7355284 -0.1353925 -0.1353925 -0.1353925 -0.1353925 -0.0913020 -0.0913020 0.7536398 0.7536398 0.7646927 0.7646927 0.7646927 0.7646927 0.9594122 0.9594122 1.0779386 1.0779386 1.0779386 1.0779386 1.1079388 1.1079388 1.1129595 1.1129595 1.1147922 1.1147922 1.1147922 1.1147922 1.1448701 1.1448701 1.2369272 1.2369272 1.2369272 1.2369272 1.2588661 1.2588661 1.3203424 1.3203424 1.3203424 1.3203424 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.526969 0.782204 1.00000000 :BAN00013: 13 0.653100 0.819028 1.00000000 :BAN00014: 14 0.653100 0.819028 1.00000000 :BAN00015: 15 0.659427 0.897423 1.00000000 :BAN00016: 16 0.659427 0.897423 1.00000000 :BAN00017: 17 0.841103 1.003436 1.00000000 :BAN00018: 18 0.841103 1.003436 1.00000000 :BAN00019: 19 0.979926 1.077939 0.74132769 :BAN00020: 20 0.979926 1.077939 0.74132769 :BAN00021: 21 1.016679 1.077939 0.25867231 :BAN00022: 22 1.016679 1.077939 0.25867231 :BAN00023: 23 1.073182 1.107939 0.00000000 :BAN00024: 24 1.073182 1.107939 0.00000000 :BAN00025: 25 1.086201 1.123932 0.00000000 :BAN00026: 26 1.086201 1.123932 0.00000000 :BAN00027: 27 1.100207 1.149255 0.00000000 Energy to separate low and high energystates: 0.47697 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.52178 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.705665 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0373 5.3402 0.7831 3.5345 0.0000 0.0000 0.0000 0.3494 0.4631 0.0000 0.0000 0.0000 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: 1.9555 -2.2443 4.9963 -0.4089 0.0504 -0.0273 0.0195 0.0173 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: 0.0817 0.6811 0.3439 0.7530 0.7327 0.7788 3.5149 1.0128 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.653499 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7381 3.7520 0.1256 0.0282 0.0000 0.0000 0.0000 0.0724 0.0867 0.0000 0.0000 0.0000 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: 1.7008 -0.0469 0.1632 -0.2953 0.0381 -0.3598 0.0111 -0.4331 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: 0.0373 0.7625 3.5888 0.7390 0.0875 0.8976 0.0170 0.9013 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.478276 :SUM : SUM OF EIGENVALUES = 3.833116395 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.741920568 Ry :2S 001: 2S -1637.482761268 Ry :2PP001: 2P* -1579.106023884 Ry :2P 001: 2P -1282.165859091 Ry :3S 001: 3S -413.841806022 Ry :3PP001: 3P* -387.390982950 Ry :3P 001: 3P -318.776240094 Ry :3DD001: 3D* -277.219304239 Ry :3D 001: 3D -263.387835441 Ry :4S 001: 4S -105.162686862 Ry :4PP001: 4P* -93.228540021 Ry :4P 001: 4P -75.233381283 Ry :4DD001: 4D* -56.326986878 Ry :4D 001: 4D -53.030560155 Ry :5S 001: 5S -22.494756514 Ry :5PP001: 5P* -17.825201125 Ry :5P 001: 5P -13.495400875 Ry :4FF001: 4F* -28.164874152 Ry :4F 001: 4F -27.297605174 Ry :5DD001: 5D* -6.675789800 Ry :5D 001: 5D -6.030796442 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.557442521 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13686.574588 0.000000 27384580.338318 27398266.912906 :RTO002: 2 9.099460 0.000000 199.004135 208.103595 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1190900 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7031126 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6534990 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.47570 0.99527 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6496549 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.7014831 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6488620 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016835 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0034761 :DIS : CHARGE DISTANCE ( 0.0034761 for atom 2 spin 1) 0.0025798 :BIG check (qbig,qrms,qtot) 0.116D-02 0.193D-02 0.258D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.78225 DISTAN 0.0010825 :CHARG: CLM CHARGE TOTAL 13.31336 DISTAN 0.0006880 :REDuction and DMIX in Broyd: 1.0949 0.2000 :INFO : Dynamic rescale 0.206D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 1.6573 Expected 0.2112 Next 0.0484 All 1.7091 :INFO : Bounds 0.117D+00 0.200D+00 0.207D+01 0.117D+00 :DIRM : MEMORY 8/8 RESCALE 2.060 RED 1.657 PRED 0.211 NEXT 0.048 :INFO : DMIXM and Projections 0.117D+00 0.484D-01 :DIRP : |BROYD|= 0.556D-01 |PRATT|= 0.184D-02 ANGLE= 168.9 DEGREES :DIRB : |BROYD|= 0.684D-01 |PRATT|= 0.400D-02 ANGLE= 131.5 DEGREES, STEP= 0.768D+00 MSEC1 MIXING SCHEME WITH 0.117 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6593994 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6942263 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6463742 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.860468 ------- NpN.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.51825E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.90914E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3530882E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3530882E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2310885E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2310885E-02 :DEN : DENSITY INTEGRALS = -21372.494296 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.67810 -3.67810 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.06282 -3.67810 -1.38472 v5,v5c,v5x -5.06282 -3.67810 -1.38472 :VZERY:v0,v0c,v0x -0.88062 0.00000 -0.88062 v5,v5c,v5x -0.88062 0.00000 -0.88062 :VZERX:v0,v0c,v0x -0.88062 0.00000 -0.88062 v5,v5c,v5x -0.88062 0.00000 -0.88062 ------- NpN.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)= -2.3140 E(BOTTOM)= -2.688 E(TOP)= -1.940 LOCAL ORBITAL :E1_0001: E( 1)= -0.3010 E(BOTTOM)= -1.124 E(TOP)= 0.522 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7400 E(BOTTOM)= 0.740 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6650 E(BOTTOM)= 0.665 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0340 E(BOTTOM)= -0.664 E(TOP)= 0.596 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2783864 -0.3161312 -0.3161312 -0.3161312 -0.0883682 :EIG00006: 0.7629754 0.7629754 0.7629754 0.9682171 1.0932082 :EIG00011: 1.0932082 1.0932082 1.1194053 1.1194053 1.1194053 :EIG00016: 1.1480225 1.2390959 1.2390959 1.2390959 1.3210445 :EIG00021: 1.3210445 1.8647327 2.9653035 2.9653035 2.9653035 :EIG00026: 3.0193462 3.0193462 3.0193462 3.2928622 3.2928622 :EIG00031: 3.3633236 3.5649608 3.5649608 3.5649608 3.9903484 :EIG00036: 3.9903484 3.9903484 4.1349857 4.1349857 4.5137987 :EIG00041: 4.5137987 4.5137987 4.6193639 4.6193639 4.6193639 :EIG00046: 4.6691571 4.7914421 4.7914421 4.7914421 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2783864 -2.2783864 -0.7335921 -0.7335921 -0.1332010 -0.1332010 -0.1332010 -0.1332010 -0.0883682 -0.0883682 0.7563327 0.7563327 0.7672847 0.7672847 0.7672847 0.7672847 0.9614115 0.9614115 1.0809321 1.0809321 1.0809321 1.0809321 1.1109649 1.1109649 1.1144735 1.1144735 1.1163041 1.1163041 1.1163041 1.1163041 1.1480225 1.1480225 1.2386840 1.2386840 1.2386840 1.2386840 1.2606002 1.2606002 1.3231381 1.3231381 1.3231381 1.3231381 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.530056 0.784934 1.00000000 :BAN00013: 13 0.656055 0.822211 1.00000000 :BAN00014: 14 0.656055 0.822211 1.00000000 :BAN00015: 15 0.662385 0.900118 1.00000000 :BAN00016: 16 0.662385 0.900118 1.00000000 :BAN00017: 17 0.844204 1.005242 1.00000000 :BAN00018: 18 0.844204 1.005242 1.00000000 :BAN00019: 19 0.982248 1.080932 0.74166397 :BAN00020: 20 0.982248 1.080932 0.74166397 :BAN00021: 21 1.018466 1.080932 0.25833603 :BAN00022: 22 1.018466 1.080932 0.25833603 :BAN00023: 23 1.074922 1.110965 0.00000000 :BAN00024: 24 1.074922 1.110965 0.00000000 :BAN00025: 25 1.087835 1.125644 0.00000000 :BAN00026: 26 1.087835 1.125644 0.00000000 :BAN00027: 27 1.101810 1.151131 0.00000000 Energy to separate low and high energystates: 0.48006 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.52349 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.696159 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0372 5.3404 0.7785 3.5295 0.0000 0.0000 0.0000 0.3493 0.4579 0.0000 0.0000 0.0000 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: 1.9556 -2.2426 4.9975 -0.4067 0.0504 -0.0245 0.0195 0.0201 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: 0.0816 0.6882 0.3429 0.7573 0.7281 0.7800 3.5100 1.0142 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.645733 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7380 3.7454 0.1246 0.0281 0.0000 0.0000 0.0000 0.0722 0.0857 0.0000 0.0000 0.0000 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: 1.7009 -0.0440 0.1629 -0.2930 0.0381 -0.3575 0.0111 -0.4310 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: 0.0371 0.7634 3.5826 0.7405 0.0865 0.9007 0.0169 0.9047 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.449440 :SUM : SUM OF EIGENVALUES = 3.872098848 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.741213952 Ry :2S 001: 2S -1637.482154602 Ry :2PP001: 2P* -1579.105396871 Ry :2P 001: 2P -1282.165251662 Ry :3S 001: 3S -413.841259087 Ry :3PP001: 3P* -387.390433284 Ry :3P 001: 3P -318.775690736 Ry :3DD001: 3D* -277.218757108 Ry :3D 001: 3D -263.387289537 Ry :4S 001: 4S -105.162070113 Ry :4PP001: 4P* -93.227923596 Ry :4P 001: 4P -75.232750486 Ry :4DD001: 4D* -56.326359007 Ry :4D 001: 4D -53.029928480 Ry :5S 001: 5S -22.494018411 Ry :5PP001: 5P* -17.824445251 Ry :5P 001: 5P -13.494588232 Ry :4FF001: 4F* -28.164255821 Ry :4F 001: 4F -27.296984643 Ry :5DD001: 5D* -6.674893980 Ry :5D 001: 5D -6.029873195 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.555593923 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13688.510413 0.000000 27384580.741776 27398269.252189 :RTO002: 2 9.101019 0.000000 199.004815 208.105834 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1075260 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6936096 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6457329 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.44687 0.99555 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6593994 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6942263 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6463742 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011893 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004920 :DIS : CHARGE DISTANCE ( 0.0011893 for atom 1 spin 1) 0.0008406 :BIG check (qbig,qrms,qtot) 0.396D-03 0.644D-03 0.841D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.85229 DISTAN 0.0004884 :CHARG: CLM CHARGE TOTAL 13.31325 DISTAN 0.0002411 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.198D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.4040 Expected 0.0484 Next 0.1653 All 0.3725 :INFO : Bounds 0.234D+00 0.200D+00 0.605D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.980 RED 0.404 PRED 0.048 NEXT 0.165 :INFO : DMIXM and Projections 0.200D+00 0.165D+00 :DIRP : |BROYD|= 0.286D-02 |PRATT|= 0.136D-02 ANGLE= 6.3 DEGREES :DIRB : |BROYD|= 0.327D-02 |PRATT|= 0.253D-02 ANGLE= 51.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6597012 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6939493 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6463495 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.868340 ------- NpN.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.51840E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.90933E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3531144E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3531144E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2310648E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2310648E-02 :DEN : DENSITY INTEGRALS = -21372.497595 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.67899 -3.67899 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.06389 -3.67899 -1.38490 v5,v5c,v5x -5.06389 -3.67899 -1.38490 :VZERY:v0,v0c,v0x -0.88068 0.00000 -0.88068 v5,v5c,v5x -0.88068 0.00000 -0.88068 :VZERX:v0,v0c,v0x -0.88068 0.00000 -0.88068 v5,v5c,v5x -0.88068 0.00000 -0.88068 ------- NpN.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)= -2.3140 E(BOTTOM)= -2.688 E(TOP)= -1.940 LOCAL ORBITAL :E1_0001: E( 1)= -0.3010 E(BOTTOM)= -1.124 E(TOP)= 0.522 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7400 E(BOTTOM)= 0.740 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6650 E(BOTTOM)= 0.665 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0340 E(BOTTOM)= -0.664 E(TOP)= 0.596 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2783128 -0.3160363 -0.3160363 -0.3160363 -0.0882103 :EIG00006: 0.7631124 0.7631124 0.7631124 0.9683044 1.0933480 :EIG00011: 1.0933480 1.0933480 1.1194653 1.1194653 1.1194653 :EIG00016: 1.1481748 1.2391798 1.2391798 1.2391798 1.3211762 :EIG00021: 1.3211762 1.8648665 2.9654677 2.9654677 2.9654677 :EIG00026: 3.0194854 3.0194854 3.0194854 3.2930087 3.2930087 :EIG00031: 3.3634751 3.5651130 3.5651130 3.5651130 3.9905058 :EIG00036: 3.9905058 3.9905058 4.1351384 4.1351384 4.5139375 :EIG00041: 4.5139375 4.5139375 4.6195143 4.6195143 4.6195143 :EIG00046: 4.6693004 4.7916048 4.7916048 4.7916048 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2783128 -2.2783128 -0.7335059 -0.7335059 -0.1331016 -0.1331016 -0.1331016 -0.1331016 -0.0882103 -0.0882103 0.7564738 0.7564738 0.7674185 0.7674185 0.7674185 0.7674185 0.9614969 0.9614969 1.0810712 1.0810712 1.0810712 1.0810712 1.1111054 1.1111054 1.1145355 1.1145355 1.1163671 1.1163671 1.1163671 1.1163671 1.1481748 1.1481748 1.2387672 1.2387672 1.2387672 1.2387672 1.2606816 1.2606816 1.3232701 1.3232701 1.3232701 1.3232701 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.530210 0.785077 1.00000000 :BAN00013: 13 0.656209 0.822357 1.00000000 :BAN00014: 14 0.656209 0.822357 1.00000000 :BAN00015: 15 0.662539 0.900260 1.00000000 :BAN00016: 16 0.662539 0.900260 1.00000000 :BAN00017: 17 0.844346 1.005319 1.00000000 :BAN00018: 18 0.844346 1.005319 1.00000000 :BAN00019: 19 0.982352 1.081071 0.74167881 :BAN00020: 20 0.982352 1.081071 0.74167881 :BAN00021: 21 1.018543 1.081071 0.25832119 :BAN00022: 22 1.018543 1.081071 0.25832119 :BAN00023: 23 1.074997 1.111105 0.00000000 :BAN00024: 24 1.074997 1.111105 0.00000000 :BAN00025: 25 1.087905 1.125717 0.00000000 :BAN00026: 26 1.087905 1.125717 0.00000000 :BAN00027: 27 1.101878 1.151215 0.00000000 Energy to separate low and high energystates: 0.48021 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.52357 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.694826 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0372 5.3403 0.7784 3.5283 0.0000 0.0000 0.0000 0.3493 0.4579 0.0000 0.0000 0.0000 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: 1.9556 -2.2426 4.9975 -0.4066 0.0504 -0.0244 0.0195 0.0203 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: 0.0816 0.6898 0.3428 0.7577 0.7280 0.7798 3.5088 1.0142 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.644587 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7380 3.7444 0.1246 0.0280 0.0000 0.0000 0.0000 0.0722 0.0856 0.0000 0.0000 0.0000 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: 1.7009 -0.0439 0.1628 -0.2929 0.0381 -0.3574 0.0111 -0.4309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0371 0.7642 3.5815 0.7407 0.0865 0.9005 0.0169 0.9048 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.446596 :SUM : SUM OF EIGENVALUES = 3.871225126 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.741199442 Ry :2S 001: 2S -1637.482147684 Ry :2PP001: 2P* -1579.105388283 Ry :2P 001: 2P -1282.165244688 Ry :3S 001: 3S -413.841258181 Ry :3PP001: 3P* -387.390432129 Ry :3P 001: 3P -318.775689577 Ry :3DD001: 3D* -277.218756018 Ry :3D 001: 3D -263.387288577 Ry :4S 001: 4S -105.162061922 Ry :4PP001: 4P* -93.227915452 Ry :4P 001: 4P -75.232740935 Ry :4DD001: 4D* -56.326349747 Ry :4D 001: 4D -53.029918865 Ry :5S 001: 5S -22.494001619 Ry :5PP001: 5P* -17.824427325 Ry :5P 001: 5P -13.494566693 Ry :4FF001: 4F* -28.164247664 Ry :4F 001: 4F -27.296976282 Ry :5DD001: 5D* -6.674867129 Ry :5D 001: 5D -6.029844612 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.555487619 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13688.606577 0.000000 27384580.767957 27398269.374534 :RTO002: 2 9.100861 0.000000 199.004902 208.105763 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1071609 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6922770 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6445873 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.44403 0.99558 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6597012 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6939493 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6463495 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017751 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013408 :DIS : CHARGE DISTANCE ( 0.0017751 for atom 1 spin 1) 0.0015579 :BIG check (qbig,qrms,qtot) 0.592D-03 0.111D-02 0.156D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.85620 DISTAN 0.0008468 :CHARG: CLM CHARGE TOTAL 13.31325 DISTAN 0.0004209 :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.195D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Reduction 1.7398 Expected 0.1653 Next 0.1015 All 1.7424 :INFO : Bounds 0.115D+00 0.200D+00 0.985D+00 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 1.955 RED 1.740 PRED 0.165 NEXT 0.102 :INFO : DMIXM and Projections 0.115D+00 0.102D+00 :DIRP : |BROYD|= 0.404D-02 |PRATT|= 0.134D-02 ANGLE= 6.0 DEGREES :DIRB : |BROYD|= 0.505D-02 |PRATT|= 0.252D-02 ANGLE= 55.6 DEGREES MSEC1 MIXING SCHEME WITH 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6604179 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6934829 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6460993 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.871477 ------- NpN.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.51867E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.90961E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3531533E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3531533E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2312128E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2312128E-02 :DEN : DENSITY INTEGRALS = -21372.512756 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.68047 -3.68047 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.06562 -3.68047 -1.38516 v5,v5c,v5x -5.06562 -3.68047 -1.38516 :VZERY:v0,v0c,v0x -0.88079 0.00000 -0.88079 v5,v5c,v5x -0.88079 0.00000 -0.88079 :VZERX:v0,v0c,v0x -0.88079 0.00000 -0.88079 v5,v5c,v5x -0.88079 0.00000 -0.88079 ------- NpN.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)= -2.3140 E(BOTTOM)= -2.688 E(TOP)= -1.940 LOCAL ORBITAL :E1_0001: E( 1)= -0.3010 E(BOTTOM)= -1.124 E(TOP)= 0.522 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7400 E(BOTTOM)= 0.740 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6650 E(BOTTOM)= 0.665 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0340 E(BOTTOM)= -0.664 E(TOP)= 0.596 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2781276 -0.3158334 -0.3158334 -0.3158334 -0.0879958 :EIG00006: 0.7633204 0.7633204 0.7633204 0.9685083 1.0935929 :EIG00011: 1.0935929 1.0935929 1.1196437 1.1196437 1.1196437 :EIG00016: 1.1484187 1.2393615 1.2393615 1.2393615 1.3214082 :EIG00021: 1.3214082 1.8651251 2.9657402 2.9657402 2.9657402 :EIG00026: 3.0197268 3.0197268 3.0197268 3.2932593 3.2932593 :EIG00031: 3.3637311 3.5653640 3.5653640 3.5653640 3.9907773 :EIG00036: 3.9907773 3.9907773 4.1353844 4.1353844 4.5141803 :EIG00041: 4.5141803 4.5141803 4.6197801 4.6197801 4.6197801 :EIG00046: 4.6695456 4.7918680 4.7918680 4.7918680 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2781276 -2.2781276 -0.7333103 -0.7333103 -0.1328952 -0.1328952 -0.1328951 -0.1328951 -0.0879958 -0.0879958 0.7566830 0.7566830 0.7676257 0.7676257 0.7676257 0.7676257 0.9616991 0.9616991 1.0813156 1.0813156 1.0813156 1.0813156 1.1113508 1.1113508 1.1147158 1.1147158 1.1165462 1.1165462 1.1165462 1.1165462 1.1484187 1.1484187 1.2389488 1.2389488 1.2389488 1.2389488 1.2608627 1.2608627 1.3235025 1.3235025 1.3235025 1.3235025 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.530446 0.785287 1.00000000 :BAN00013: 13 0.656430 0.822612 1.00000000 :BAN00014: 14 0.656430 0.822612 1.00000000 :BAN00015: 15 0.662760 0.900469 1.00000000 :BAN00016: 16 0.662760 0.900469 1.00000000 :BAN00017: 17 0.844597 1.005512 1.00000000 :BAN00018: 18 0.844597 1.005512 1.00000000 :BAN00019: 19 0.982567 1.081316 0.74169684 :BAN00020: 20 0.982567 1.081316 0.74169684 :BAN00021: 21 1.018735 1.081316 0.25830316 :BAN00022: 22 1.018735 1.081316 0.25830316 :BAN00023: 23 1.075186 1.111351 0.00000000 :BAN00024: 24 1.075186 1.111351 0.00000000 :BAN00025: 25 1.088088 1.125905 0.00000000 :BAN00026: 26 1.088088 1.125905 0.00000000 :BAN00027: 27 1.102061 1.151408 0.00000000 Energy to separate low and high energystates: 0.48045 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.52375 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.693329 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0372 5.3404 0.7782 3.5270 0.0000 0.0000 0.0000 0.3492 0.4577 0.0000 0.0000 0.0000 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: 1.9556 -2.2424 4.9976 -0.4064 0.0504 -0.0242 0.0195 0.0205 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: 0.0816 0.6911 0.3428 0.7575 0.7278 0.7799 3.5074 1.0144 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.645027 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7380 3.7449 0.1245 0.0280 0.0000 0.0000 0.0000 0.0722 0.0856 0.0000 0.0000 0.0000 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: 1.7009 -0.0437 0.1628 -0.2927 0.0381 -0.3572 0.0111 -0.4307 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: 0.0371 0.7649 3.5820 0.7409 0.0864 0.9004 0.0169 0.9048 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.445134 :SUM : SUM OF EIGENVALUES = 3.875876615 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.741072792 Ry :2S 001: 2S -1637.482022302 Ry :2PP001: 2P* -1579.105262888 Ry :2P 001: 2P -1282.165119288 Ry :3S 001: 3S -413.841128742 Ry :3PP001: 3P* -387.390303095 Ry :3P 001: 3P -318.775559604 Ry :3DD001: 3D* -277.218627327 Ry :3D 001: 3D -263.387159605 Ry :4S 001: 4S -105.161923631 Ry :4PP001: 4P* -93.227777268 Ry :4P 001: 4P -75.232601135 Ry :4DD001: 4D* -56.326210238 Ry :4D 001: 4D -53.029778896 Ry :5S 001: 5S -22.493851911 Ry :5PP001: 5P* -17.824276861 Ry :5P 001: 5P -13.494413865 Ry :4FF001: 4F* -28.164108392 Ry :4F 001: 4F -27.296836777 Ry :5DD001: 5D* -6.674711443 Ry :5D 001: 5D -6.029687969 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.555376742 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13688.713575 0.000000 27384580.825412 27398269.538987 :RTO002: 2 9.101129 0.000000 199.005000 208.106129 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1067563 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6907801 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6450270 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.44256 0.99559 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6604179 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6934829 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6460993 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026857 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008356 :DIS : CHARGE DISTANCE ( 0.0026857 for atom 1 spin 1) 0.0017607 :BIG check (qbig,qrms,qtot) 0.895D-03 0.141D-02 0.176D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.86150 DISTAN 0.0008407 :CHARG: CLM CHARGE TOTAL 13.31324 DISTAN 0.0005228 :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.187D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Reduction 1.1244 Expected 0.1015 Next 0.0875 All 1.1814 :INFO : Bounds 0.972D-01 0.200D+00 0.114D+01 0.972D-01 :DIRM : MEMORY 8/8 RESCALE 1.870 RED 1.124 PRED 0.102 NEXT 0.088 :INFO : DMIXM and Projections 0.972D-01 0.875D-01 :DIRP : |BROYD|= 0.253D-01 |PRATT|= 0.108D-02 ANGLE= 174.8 DEGREES :DIRB : |BROYD|= 0.334D-01 |PRATT|= 0.249D-02 ANGLE= 121.8 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6550733 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6973551 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6475715 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.870947 ------- NpN.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.51693E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.90765E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3532323E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3532323E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2298896E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2298896E-02 :DEN : DENSITY INTEGRALS = -21372.455259 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.67047 -3.67047 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.05398 -3.67047 -1.38352 v5,v5c,v5x -5.05398 -3.67047 -1.38352 :VZERY:v0,v0c,v0x -0.88007 0.00000 -0.88007 v5,v5c,v5x -0.88007 0.00000 -0.88007 :VZERX:v0,v0c,v0x -0.88007 0.00000 -0.88007 v5,v5c,v5x -0.88007 0.00000 -0.88007 ------- NpN.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)= -2.3150 E(BOTTOM)= -2.689 E(TOP)= -1.941 LOCAL ORBITAL :E1_0001: E( 1)= -0.3020 E(BOTTOM)= -1.126 E(TOP)= 0.522 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7400 E(BOTTOM)= 0.740 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6650 E(BOTTOM)= 0.665 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0350 E(BOTTOM)= -0.666 E(TOP)= 0.596 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2790328 -0.3169441 -0.3169441 -0.3169441 -0.0894875 :EIG00006: 0.7619680 0.7619680 0.7619680 0.9674249 1.0920254 :EIG00011: 1.0920254 1.0920254 1.1188450 1.1188450 1.1188450 :EIG00016: 1.1467884 1.2384298 1.2384298 1.2384298 1.3199556 :EIG00021: 1.3199556 1.8635336 2.9639610 2.9639610 2.9639610 :EIG00026: 3.0181993 3.0181993 3.0181993 3.2916517 3.2916517 :EIG00031: 3.3620397 3.5637697 3.5637697 3.5637697 3.9890458 :EIG00036: 3.9890458 3.9890458 4.1338138 4.1338138 4.5126365 :EIG00041: 4.5126365 4.5126365 4.6180859 4.6180859 4.6180859 :EIG00046: 4.6679855 4.7901297 4.7901297 4.7901297 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2790328 -2.2790328 -0.7343361 -0.7343361 -0.1340482 -0.1340482 -0.1340482 -0.1340482 -0.0894875 -0.0894875 0.7553041 0.7553041 0.7662940 0.7662940 0.7662940 0.7662940 0.9606357 0.9606357 1.0797544 1.0797544 1.0797544 1.0797544 1.1097767 1.1097767 1.1138965 1.1138965 1.1157297 1.1157297 1.1157297 1.1157297 1.1467884 1.1467884 1.2380208 1.2380208 1.2380208 1.2380208 1.2599452 1.2599452 1.3220468 1.3220468 1.3220468 1.3220468 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.528856 0.783891 1.00000000 :BAN00013: 13 0.654919 0.820954 1.00000000 :BAN00014: 14 0.654919 0.820954 1.00000000 :BAN00015: 15 0.661249 0.899089 1.00000000 :BAN00016: 16 0.661249 0.899089 1.00000000 :BAN00017: 17 0.842980 1.004547 1.00000000 :BAN00018: 18 0.842980 1.004547 1.00000000 :BAN00019: 19 0.981343 1.079754 0.74153150 :BAN00020: 20 0.981343 1.079754 0.74153150 :BAN00021: 21 1.017779 1.079754 0.25846850 :BAN00022: 22 1.017779 1.079754 0.25846850 :BAN00023: 23 1.074255 1.109777 0.00000000 :BAN00024: 24 1.074255 1.109777 0.00000000 :BAN00025: 25 1.087212 1.124988 0.00000000 :BAN00026: 26 1.087212 1.124988 0.00000000 :BAN00027: 27 1.101198 1.150411 0.00000000 Energy to separate low and high energystates: 0.47886 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.52284 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.699670 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0372 5.3402 0.7803 3.5314 0.0000 0.0000 0.0000 0.3494 0.4597 0.0000 0.0000 0.0000 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: 1.9556 -2.2433 4.9970 -0.4075 0.0504 -0.0256 0.0195 0.0191 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: 0.0817 0.6848 0.3432 0.7562 0.7299 0.7787 3.5118 1.0137 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.648488 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7380 3.7477 0.1250 0.0281 0.0000 0.0000 0.0000 0.0723 0.0861 0.0000 0.0000 0.0000 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: 1.7008 -0.0451 0.1630 -0.2939 0.0381 -0.3584 0.0111 -0.4319 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: 0.0372 0.7633 3.5847 0.7403 0.0869 0.8983 0.0170 0.9033 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.459959 :SUM : SUM OF EIGENVALUES = 3.856392589 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.741486112 Ry :2S 001: 2S -1637.482394128 Ry :2PP001: 2P* -1579.105642804 Ry :2P 001: 2P -1282.165491415 Ry :3S 001: 3S -413.841479695 Ry :3PP001: 3P* -387.390655030 Ry :3P 001: 3P -318.775911490 Ry :3DD001: 3D* -277.218977906 Ry :3D 001: 3D -263.387509801 Ry :4S 001: 4S -105.162301766 Ry :4PP001: 4P* -93.228155300 Ry :4P 001: 4P -75.232985326 Ry :4DD001: 4D* -56.326593322 Ry :4D 001: 4D -53.030163691 Ry :5S 001: 5S -22.494292057 Ry :5PP001: 5P* -17.824725718 Ry :5P 001: 5P -13.494890483 Ry :4FF001: 4F* -28.164488364 Ry :4F 001: 4F -27.297217708 Ry :5DD001: 5D* -6.675227917 Ry :5D 001: 5D -6.030217608 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.556286983 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13687.680589 0.000000 27384580.606972 27398268.287560 :RTO002: 2 9.100460 0.000000 199.004592 208.105051 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1117794 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6971198 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6484877 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.45739 0.99545 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6550733 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6973551 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6475715 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009046 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006748 :DIS : CHARGE DISTANCE ( 0.0009046 for atom 1 spin 1) 0.0007897 :BIG check (qbig,qrms,qtot) 0.302D-03 0.564D-03 0.790D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.82673 DISTAN 0.0000644 :CHARG: CLM CHARGE TOTAL 13.31330 DISTAN 0.0002075 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.196D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Reduction 0.2858 Expected 0.0875 Next 0.2034 All 0.3563 :INFO : Bounds 0.200D+00 0.200D+00 0.492D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.961 RED 0.286 PRED 0.088 NEXT 0.203 :INFO : DMIXM and Projections 0.200D+00 0.203D+00 :DIRP : |BROYD|= 0.363D-01 |PRATT|= 0.178D-03 ANGLE= 36.5 DEGREES :DIRB : |BROYD|= 0.475D-01 |PRATT|= 0.184D-02 ANGLE= 72.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6475826 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.7026116 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6498058 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.866035 ------- NpN.scf0 -------- --------- :ITE054: 54. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.51454E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.90499E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3533151E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3533151E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2280683E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2280683E-02 :DEN : DENSITY INTEGRALS = -21372.359652 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65667 -3.65667 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.03795 -3.65667 -1.38128 v5,v5c,v5x -5.03795 -3.65667 -1.38128 :VZERY:v0,v0c,v0x -0.87907 0.00000 -0.87907 v5,v5c,v5x -0.87907 0.00000 -0.87907 :VZERX:v0,v0c,v0x -0.87907 0.00000 -0.87907 v5,v5c,v5x -0.87907 0.00000 -0.87907 ------- NpN.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)= -2.3165 E(BOTTOM)= -2.691 E(TOP)= -1.942 LOCAL ORBITAL :E1_0001: E( 1)= -0.3040 E(BOTTOM)= -1.128 E(TOP)= 0.520 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7400 E(BOTTOM)= 0.740 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6600 E(BOTTOM)= 0.660 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0370 E(BOTTOM)= -0.668 E(TOP)= 0.594 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2803806 -0.3185463 -0.3185463 -0.3185463 -0.0914826 :EIG00006: 0.7601245 0.7601245 0.7601245 0.9658378 1.0898452 :EIG00011: 1.0898452 1.0898452 1.1176181 1.1176181 1.1176181 :EIG00016: 1.1445546 1.2370737 1.2370737 1.2370737 1.3179348 :EIG00021: 1.3179348 1.8612898 2.9615080 2.9615080 2.9615080 :EIG00026: 3.0161845 3.0161845 3.0161845 3.2894855 3.2894855 :EIG00031: 3.3597102 3.5615720 3.5615720 3.5615720 3.9866409 :EIG00036: 3.9866409 3.9866409 4.1319175 4.1319175 4.5104915 :EIG00041: 4.5104915 4.5104915 4.6159685 4.6159685 4.6159685 :EIG00046: 4.6658312 4.7877461 4.7877461 4.7877461 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2803806 -2.2803806 -0.7358324 -0.7358324 -0.1357023 -0.1357023 -0.1357023 -0.1357023 -0.0914826 -0.0914826 0.7534324 0.7534324 0.7644725 0.7644725 0.7644725 0.7644725 0.9590734 0.9590734 1.0775860 1.0775860 1.0775860 1.0775860 1.1075853 1.1075853 1.1126437 1.1126437 1.1144844 1.1144844 1.1144844 1.1144844 1.1445546 1.1445546 1.2366681 1.2366681 1.2366681 1.2366681 1.2586040 1.2586040 1.3200217 1.3200217 1.3200217 1.3200217 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.526689 0.781999 1.00000000 :BAN00013: 13 0.652880 0.818652 1.00000000 :BAN00014: 14 0.652880 0.818652 1.00000000 :BAN00015: 15 0.659211 0.897216 1.00000000 :BAN00016: 16 0.659211 0.897216 1.00000000 :BAN00017: 17 0.840730 1.003111 1.00000000 :BAN00018: 18 0.840730 1.003111 1.00000000 :BAN00019: 19 0.979586 1.077586 0.74130637 :BAN00020: 20 0.979586 1.077586 0.74130637 :BAN00021: 21 1.016358 1.077586 0.25869363 :BAN00022: 22 1.016358 1.077586 0.25869363 :BAN00023: 23 1.072869 1.107585 0.00000000 :BAN00024: 24 1.072869 1.107585 0.00000000 :BAN00025: 25 1.085891 1.123620 0.00000000 :BAN00026: 26 1.085891 1.123620 0.00000000 :BAN00027: 27 1.099893 1.148948 0.00000000 Energy to separate low and high energystates: 0.47669 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.52146 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.706969 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0373 5.3402 0.7839 3.5349 0.0000 0.0000 0.0000 0.3495 0.4638 0.0000 0.0000 0.0000 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: 1.9555 -2.2446 4.9963 -0.4092 0.0504 -0.0275 0.0195 0.0172 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: 0.0818 0.6814 0.3440 0.7527 0.7335 0.7787 3.5154 1.0126 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.653131 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7380 3.7516 0.1258 0.0282 0.0000 0.0000 0.0000 0.0724 0.0868 0.0000 0.0000 0.0000 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: 1.7007 -0.0471 0.1632 -0.2957 0.0381 -0.3601 0.0111 -0.4334 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: 0.0373 0.7623 3.5884 0.7387 0.0876 0.8976 0.0171 0.9011 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.480864 :SUM : SUM OF EIGENVALUES = 3.827340485 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.742241816 Ry :2S 001: 2S -1637.483103336 Ry :2PP001: 2P* -1579.106360352 Ry :2P 001: 2P -1282.166200960 Ry :3S 001: 3S -413.842176581 Ry :3PP001: 3P* -387.391352230 Ry :3P 001: 3P -318.776610043 Ry :3DD001: 3D* -277.219672802 Ry :3D 001: 3D -263.388204823 Ry :4S 001: 4S -105.163036018 Ry :4PP001: 4P* -93.228889309 Ry :4P 001: 4P -75.233727154 Ry :4DD001: 4D* -56.327333622 Ry :4D 001: 4D -53.030906184 Ry :5S 001: 5S -22.495100188 Ry :5PP001: 5P* -17.825543421 Ry :5P 001: 5P -13.495738737 Ry :4FF001: 4F* -28.165225667 Ry :4F 001: 4F -27.297956213 Ry :5DD001: 5D* -6.676120198 Ry :5D 001: 5D -6.031124559 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.557427417 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13686.711268 0.000000 27384580.327098 27398267.038365 :RTO002: 2 9.098383 0.000000 199.004034 208.102417 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1207419 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7044172 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6531308 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.47829 0.99524 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6475826 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.7026116 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6498058 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013627 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0024764 :DIS : CHARGE DISTANCE ( 0.0024764 for atom 2 spin 1) 0.0019196 :BIG check (qbig,qrms,qtot) 0.825D-03 0.141D-02 0.192D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.77929 DISTAN 0.0012791 :CHARG: CLM CHARGE TOTAL 13.31338 DISTAN 0.0005085 :REDuction and DMIX in Broyd: 1.0962 0.2000 :INFO : Dynamic rescale 0.190D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Reduction 14.1540 Expected 0.2034 Next 0.0523 All 3.0644 :INFO : Bounds 0.100D+00 0.200D+00 0.191D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 1.896 RED 14.154 PRED 0.203 NEXT 0.052 :INFO : DMIXM and Projections 0.100D+00 0.523D-01 :DIRP : |BROYD|= 0.184D-01 |PRATT|= 0.171D-02 ANGLE= 173.0 DEGREES :DIRB : |BROYD|= 0.239D-01 |PRATT|= 0.282D-02 ANGLE= 141.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6513410 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6998195 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6488396 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.860804 ------- NpN.scf0 -------- --------- :ITE055: 55. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.51575E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.90637E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3532573E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3532573E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2289097E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2289097E-02 :DEN : DENSITY INTEGRALS = -21372.386829 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.66373 -3.66373 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04616 -3.66373 -1.38243 v5,v5c,v5x -5.04616 -3.66373 -1.38243 :VZERY:v0,v0c,v0x -0.87958 0.00000 -0.87958 v5,v5c,v5x -0.87958 0.00000 -0.87958 :VZERX:v0,v0c,v0x -0.87958 0.00000 -0.87958 v5,v5c,v5x -0.87958 0.00000 -0.87958 ------- NpN.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)= -2.3160 E(BOTTOM)= -2.690 E(TOP)= -1.942 LOCAL ORBITAL :E1_0001: E( 1)= -0.3020 E(BOTTOM)= -1.126 E(TOP)= 0.522 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7400 E(BOTTOM)= 0.740 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6650 E(BOTTOM)= 0.665 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0360 E(BOTTOM)= -0.666 E(TOP)= 0.594 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2798264 -0.3178251 -0.3178251 -0.3178251 -0.0904192 :EIG00006: 0.7610658 0.7610658 0.7610658 0.9665299 1.0909288 :EIG00011: 1.0909288 1.0909288 1.1180787 1.1180787 1.1180787 :EIG00016: 1.1456992 1.2376545 1.2376545 1.2376545 1.3189275 :EIG00021: 1.3189275 1.8623679 2.9627453 2.9627453 2.9627453 :EIG00026: 3.0171260 3.0171260 3.0171260 3.2905354 3.2905354 :EIG00031: 3.3608890 3.5626688 3.5626688 3.5626688 3.9878330 :EIG00036: 3.9878330 3.9878330 4.1327373 4.1327373 4.5115560 :EIG00041: 4.5115560 4.5115560 4.6168966 4.6168966 4.6168966 :EIG00046: 4.6669073 4.7889561 4.7889561 4.7889561 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2798264 -2.2798264 -0.7351807 -0.7351807 -0.1349470 -0.1349470 -0.1349470 -0.1349470 -0.0904192 -0.0904192 0.7543970 0.7543970 0.7653953 0.7653953 0.7653953 0.7653953 0.9597492 0.9597492 1.0786607 1.0786607 1.0786607 1.0786607 1.1086773 1.1086773 1.1131208 1.1131208 1.1149607 1.1149607 1.1149607 1.1149607 1.1456992 1.1456992 1.2372456 1.2372456 1.2372456 1.2372456 1.2591724 1.2591724 1.3210172 1.3210172 1.3210172 1.3210172 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.527808 0.782978 1.00000000 :BAN00013: 13 0.653950 0.819804 1.00000000 :BAN00014: 14 0.653950 0.819804 1.00000000 :BAN00015: 15 0.660282 0.898183 1.00000000 :BAN00016: 16 0.660282 0.898183 1.00000000 :BAN00017: 17 0.841849 1.003707 1.00000000 :BAN00018: 18 0.841849 1.003707 1.00000000 :BAN00019: 19 0.980390 1.078661 0.74142731 :BAN00020: 20 0.980390 1.078661 0.74142731 :BAN00021: 21 1.016945 1.078661 0.25857269 :BAN00022: 22 1.016945 1.078661 0.25857269 :BAN00023: 23 1.073439 1.108677 0.00000000 :BAN00024: 24 1.073439 1.108677 0.00000000 :BAN00025: 25 1.086419 1.124177 0.00000000 :BAN00026: 26 1.086419 1.124177 0.00000000 :BAN00027: 27 1.100405 1.149573 0.00000000 Energy to separate low and high energystates: 0.47781 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.52202 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.704609 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0373 5.3398 0.7810 3.5360 0.0000 0.0000 0.0000 0.3495 0.4603 0.0000 0.0000 0.0000 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: 1.9556 -2.2440 4.9968 -0.4084 0.0504 -0.0265 0.0195 0.0182 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: 0.0817 0.6837 0.3430 0.7524 0.7306 0.7781 3.5164 1.0129 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.644469 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7380 3.7435 0.1252 0.0281 0.0000 0.0000 0.0000 0.0723 0.0862 0.0000 0.0000 0.0000 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: 1.7007 -0.0461 0.1630 -0.2949 0.0381 -0.3593 0.0111 -0.4326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0372 0.7605 3.5805 0.7399 0.0871 0.8962 0.0170 0.9014 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.461562 :SUM : SUM OF EIGENVALUES = 3.828254697 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.742105293 Ry :2S 001: 2S -1637.483006510 Ry :2PP001: 2P* -1579.106255310 Ry :2P 001: 2P -1282.166103833 Ry :3S 001: 3S -413.842104562 Ry :3PP001: 3P* -387.391279123 Ry :3P 001: 3P -318.776536954 Ry :3DD001: 3D* -277.219600622 Ry :3D 001: 3D -263.388133143 Ry :4S 001: 4S -105.162933840 Ry :4PP001: 4P* -93.228787282 Ry :4P 001: 4P -75.233618987 Ry :4DD001: 4D* -56.327226668 Ry :4D 001: 4D -53.030797604 Ry :5S 001: 5S -22.494946216 Ry :5PP001: 5P* -17.825381879 Ry :5P 001: 5P -13.495552988 Ry :4FF001: 4F* -28.165122764 Ry :4F 001: 4F -27.297852368 Ry :5DD001: 5D* -6.675899055 Ry :5D 001: 5D -6.030891778 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.556713953 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13687.329483 0.000000 27384580.508296 27398267.837779 :RTO002: 2 9.099117 0.000000 199.004185 208.103302 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1124619 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7020579 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6444688 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.45899 0.99543 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6513410 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6998195 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6488396 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023967 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0032717 :DIS : CHARGE DISTANCE ( 0.0032717 for atom 2 spin 1) 0.0028342 :BIG check (qbig,qrms,qtot) 0.109D-02 0.203D-02 0.283D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.80448 DISTAN 0.0009681 :CHARG: CLM CHARGE TOTAL 13.31334 DISTAN 0.0007438 :REDuction and DMIX in Broyd: 1.0943 0.2000 :INFO : Dynamic rescale 0.187D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Reduction 1.1647 Expected 0.0523 Next 0.0496 All 1.2564 :INFO : Bounds 0.796D-01 0.200D+00 0.202D+01 0.796D-01 :DIRM : MEMORY 8/8 RESCALE 1.865 RED 1.165 PRED 0.052 NEXT 0.050 :INFO : DMIXM and Projections 0.796D-01 0.496D-01 :DIRP : |BROYD|= 0.268D-02 |PRATT|= 0.101D-02 ANGLE= 10.1 DEGREES :DIRB : |BROYD|= 0.332D-02 |PRATT|= 0.280D-02 ANGLE= 72.3 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6518024 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6994497 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6487479 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.876249 ------- NpN.scf0 -------- --------- :ITE056: 56. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.51592E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.90658E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3532477E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3532477E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2291009E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2291009E-02 :DEN : DENSITY INTEGRALS = -21372.391369 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.66472 -3.66472 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04733 -3.66472 -1.38261 v5,v5c,v5x -5.04733 -3.66472 -1.38261 :VZERY:v0,v0c,v0x -0.87965 0.00000 -0.87965 v5,v5c,v5x -0.87965 0.00000 -0.87965 :VZERX:v0,v0c,v0x -0.87965 0.00000 -0.87965 v5,v5c,v5x -0.87965 0.00000 -0.87965 ------- NpN.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)= -2.3160 E(BOTTOM)= -2.690 E(TOP)= -1.942 LOCAL ORBITAL :E1_0001: E( 1)= -0.3020 E(BOTTOM)= -1.126 E(TOP)= 0.522 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7400 E(BOTTOM)= 0.740 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6650 E(BOTTOM)= 0.665 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0360 E(BOTTOM)= -0.666 E(TOP)= 0.594 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2797490 -0.3177236 -0.3177236 -0.3177236 -0.0902620 :EIG00006: 0.7612034 0.7612034 0.7612034 0.9666251 1.0910815 :EIG00011: 1.0910815 1.0910815 1.1181423 1.1181423 1.1181423 :EIG00016: 1.1458625 1.2377386 1.2377386 1.2377386 1.3190697 :EIG00021: 1.3190697 1.8625184 2.9629215 2.9629215 2.9629215 :EIG00026: 3.0172750 3.0172750 3.0172750 3.2906938 3.2906938 :EIG00031: 3.3610567 3.5628273 3.5628273 3.5628273 3.9880026 :EIG00036: 3.9880026 3.9880026 4.1328954 4.1328954 4.5117072 :EIG00041: 4.5117072 4.5117072 4.6170618 4.6170618 4.6170618 :EIG00046: 4.6670610 4.7891294 4.7891294 4.7891294 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2797490 -2.2797490 -0.7350891 -0.7350891 -0.1348405 -0.1348405 -0.1348405 -0.1348405 -0.0902620 -0.0902620 0.7545384 0.7545384 0.7655300 0.7655300 0.7655301 0.7655301 0.9598420 0.9598420 1.0788127 1.0788127 1.0788127 1.0788127 1.1088307 1.1088307 1.1131866 1.1131866 1.1150268 1.1150268 1.1150268 1.1150268 1.1458625 1.1458625 1.2373291 1.2373291 1.2373291 1.2373291 1.2592544 1.2592544 1.3211597 1.3211597 1.3211597 1.3211597 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.527969 0.783122 1.00000000 :BAN00013: 13 0.654106 0.819966 1.00000000 :BAN00014: 14 0.654106 0.819966 1.00000000 :BAN00015: 15 0.660438 0.898324 1.00000000 :BAN00016: 16 0.660438 0.898324 1.00000000 :BAN00017: 17 0.842006 1.003790 1.00000000 :BAN00018: 18 0.842006 1.003790 1.00000000 :BAN00019: 19 0.980503 1.078813 0.74144474 :BAN00020: 20 0.980503 1.078813 0.74144474 :BAN00021: 21 1.017027 1.078813 0.25855526 :BAN00022: 22 1.017027 1.078813 0.25855526 :BAN00023: 23 1.073518 1.108831 0.00000000 :BAN00024: 24 1.073518 1.108831 0.00000000 :BAN00025: 25 1.086492 1.124255 0.00000000 :BAN00026: 26 1.086492 1.124255 0.00000000 :BAN00027: 27 1.100477 1.149661 0.00000000 Energy to separate low and high energystates: 0.47797 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.52210 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.703794 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0373 5.3399 0.7809 3.5352 0.0000 0.0000 0.0000 0.3495 0.4603 0.0000 0.0000 0.0000 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: 1.9556 -2.2440 4.9968 -0.4083 0.0504 -0.0263 0.0195 0.0183 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: 0.0817 0.6820 0.3430 0.7546 0.7305 0.7780 3.5156 1.0130 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.644691 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7380 3.7438 0.1252 0.0281 0.0000 0.0000 0.0000 0.0723 0.0862 0.0000 0.0000 0.0000 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: 1.7007 -0.0459 0.1630 -0.2947 0.0381 -0.3592 0.0111 -0.4325 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: 0.0372 0.7614 3.5808 0.7399 0.0871 0.8966 0.0170 0.9022 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.460908 :SUM : SUM OF EIGENVALUES = 3.830967148 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.742063044 Ry :2S 001: 2S -1637.482971655 Ry :2PP001: 2P* -1579.106218781 Ry :2P 001: 2P -1282.166068921 Ry :3S 001: 3S -413.842078404 Ry :3PP001: 3P* -387.391252296 Ry :3P 001: 3P -318.776511242 Ry :3DD001: 3D* -277.219573717 Ry :3D 001: 3D -263.388106636 Ry :4S 001: 4S -105.162912746 Ry :4PP001: 4P* -93.228766079 Ry :4P 001: 4P -75.233598427 Ry :4DD001: 4D* -56.327205994 Ry :4D 001: 4D -53.030777115 Ry :5S 001: 5S -22.494925399 Ry :5PP001: 5P* -17.825360136 Ry :5P 001: 5P -13.495528262 Ry :4FF001: 4F* -28.165102381 Ry :4F 001: 4F -27.297832063 Ry :5DD001: 5D* -6.675869447 Ry :5D 001: 5D -6.030860563 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.556611538 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13687.474744 0.000000 27384580.486014 27398267.960758 :RTO002: 2 9.099189 0.000000 199.004201 208.103390 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1124002 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7012433 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6446915 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.45833 0.99544 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6518024 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6994497 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6487479 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019949 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0030380 :DIS : CHARGE DISTANCE ( 0.0030380 for atom 2 spin 1) 0.0025164 :BIG check (qbig,qrms,qtot) 0.101D-02 0.182D-02 0.252D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.80823 DISTAN 0.0008923 :CHARG: CLM CHARGE TOTAL 13.31334 DISTAN 0.0006653 :REDuction and DMIX in Broyd: 1.0950 0.2000 :INFO : Dynamic rescale 0.198D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Reduction 0.9082 Expected 0.0496 Next 0.0732 All 0.8984 :INFO : Bounds 0.886D-01 0.200D+00 0.137D+01 0.886D-01 :DIRM : MEMORY 8/8 RESCALE 1.982 RED 0.908 PRED 0.050 NEXT 0.073 :INFO : DMIXM and Projections 0.886D-01 0.732D-01 :DIRP : |BROYD|= 0.983D-02 |PRATT|= 0.110D-02 ANGLE= 170.5 DEGREES :DIRB : |BROYD|= 0.131D-01 |PRATT|= 0.283D-02 ANGLE= 110.1 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6496937 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.7010753 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6492310 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.875883 ------- NpN.scf0 -------- --------- :ITE057: 57. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.51530E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.90584E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3533483E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3533483E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2285616E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2285616E-02 :DEN : DENSITY INTEGRALS = -21372.384874 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.66101 -3.66101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04304 -3.66101 -1.38203 v5,v5c,v5x -5.04304 -3.66101 -1.38203 :VZERY:v0,v0c,v0x -0.87938 0.00000 -0.87938 v5,v5c,v5x -0.87938 0.00000 -0.87938 :VZERX:v0,v0c,v0x -0.87938 0.00000 -0.87938 v5,v5c,v5x -0.87938 0.00000 -0.87938 ------- NpN.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)= -2.3160 E(BOTTOM)= -2.690 E(TOP)= -1.942 LOCAL ORBITAL :E1_0001: E( 1)= -0.3020 E(BOTTOM)= -1.126 E(TOP)= 0.522 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7400 E(BOTTOM)= 0.740 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6600 E(BOTTOM)= 0.660 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0360 E(BOTTOM)= -0.666 E(TOP)= 0.594 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2799771 -0.3180547 -0.3180547 -0.3180547 -0.0908250 :EIG00006: 0.7607210 0.7607210 0.7607210 0.9663140 1.0905289 :EIG00011: 1.0905289 1.0905289 1.1179731 1.1179731 1.1179731 :EIG00016: 1.1452654 1.2374878 1.2374878 1.2374878 1.3185714 :EIG00021: 1.3185714 1.8619786 2.9622832 2.9622832 2.9622832 :EIG00026: 3.0168520 3.0168520 3.0168520 3.2901896 3.2901896 :EIG00031: 3.3604425 3.5622679 3.5622679 3.5622679 3.9873955 :EIG00036: 3.9873955 3.9873955 4.1326087 4.1326087 4.5111659 :EIG00041: 4.5111659 4.5111659 4.6167071 4.6167071 4.6167071 :EIG00046: 4.6665049 4.7885058 4.7885058 4.7885058 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2799771 -2.2799771 -0.7353781 -0.7353781 -0.1351931 -0.1351931 -0.1351930 -0.1351930 -0.0908250 -0.0908250 0.7540405 0.7540405 0.7650599 0.7650599 0.7650599 0.7650599 0.9595411 0.9595411 1.0782670 1.0782670 1.0782670 1.0782670 1.1082717 1.1082717 1.1130074 1.1130074 1.1148473 1.1148473 1.1148473 1.1148473 1.1452654 1.1452654 1.2370806 1.2370806 1.2370806 1.2370806 1.2590118 1.2590118 1.3206596 1.3206596 1.3206596 1.3206596 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.527384 0.782614 1.00000000 :BAN00013: 13 0.653545 0.819373 1.00000000 :BAN00014: 14 0.653545 0.819373 1.00000000 :BAN00015: 15 0.659876 0.897825 1.00000000 :BAN00016: 16 0.659876 0.897825 1.00000000 :BAN00017: 17 0.841433 1.003538 1.00000000 :BAN00018: 18 0.841433 1.003538 1.00000000 :BAN00019: 19 0.980123 1.078267 0.74136952 :BAN00020: 20 0.980123 1.078267 0.74136952 :BAN00021: 21 1.016780 1.078267 0.25863048 :BAN00022: 22 1.016780 1.078267 0.25863048 :BAN00023: 23 1.073281 1.108272 0.00000000 :BAN00024: 24 1.073281 1.108272 0.00000000 :BAN00025: 25 1.086280 1.124026 0.00000000 :BAN00026: 26 1.086280 1.124026 0.00000000 :BAN00027: 27 1.100276 1.149389 0.00000000 Energy to separate low and high energystates: 0.47738 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.52187 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.704970 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0373 5.3399 0.7820 3.5351 0.0000 0.0000 0.0000 0.3495 0.4619 0.0000 0.0000 0.0000 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: 1.9556 -2.2442 4.9965 -0.4087 0.0504 -0.0269 0.0195 0.0178 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: 0.0817 0.6827 0.3434 0.7521 0.7316 0.7783 3.5156 1.0128 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.647950 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7380 3.7468 0.1254 0.0281 0.0000 0.0000 0.0000 0.0724 0.0864 0.0000 0.0000 0.0000 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: 1.7007 -0.0465 0.1631 -0.2951 0.0381 -0.3596 0.0111 -0.4329 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: 0.0373 0.7594 3.5837 0.7396 0.0873 0.8964 0.0170 0.9012 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.468583 :SUM : SUM OF EIGENVALUES = 3.828202494 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.742059232 Ry :2S 001: 2S -1637.482941795 Ry :2PP001: 2P* -1579.106194490 Ry :2P 001: 2P -1282.166039248 Ry :3S 001: 3S -413.842027739 Ry :3PP001: 3P* -387.391202833 Ry :3P 001: 3P -318.776460625 Ry :3DD001: 3D* -277.219523920 Ry :3D 001: 3D -263.388056188 Ry :4S 001: 4S -105.162871029 Ry :4PP001: 4P* -93.228724401 Ry :4P 001: 4P -75.233558911 Ry :4DD001: 4D* -56.327166027 Ry :4D 001: 4D -53.030737700 Ry :5S 001: 5S -22.494906914 Ry :5PP001: 5P* -17.825346135 Ry :5P 001: 5P -13.495528650 Ry :4FF001: 4F* -28.165060179 Ry :4F 001: 4F -27.297790216 Ry :5DD001: 5D* -6.675891544 Ry :5D 001: 5D -6.030889797 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.557011507 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13687.021258 0.000000 27384580.425296 27398267.446555 :RTO002: 2 9.098945 0.000000 199.004179 208.103124 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1156397 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7024190 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6479504 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.46601 0.99536 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6496937 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.7010753 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6492310 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012602 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009732 :DIS : CHARGE DISTANCE ( 0.0012602 for atom 1 spin 1) 0.0011167 :BIG check (qbig,qrms,qtot) 0.420D-03 0.796D-03 0.112D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.79539 DISTAN 0.0001619 :CHARG: CLM CHARGE TOTAL 13.31336 DISTAN 0.0002805 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.207D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Reduction 0.3246 Expected 0.0732 Next 0.1756 All 0.3925 :INFO : Bounds 0.177D+00 0.200D+00 0.570D+00 0.177D+00 :DIRM : MEMORY 8/8 RESCALE 2.074 RED 0.325 PRED 0.073 NEXT 0.176 :INFO : DMIXM and Projections 0.177D+00 0.176D+00 :DIRP : |BROYD|= 0.102D-01 |PRATT|= 0.419D-03 ANGLE= 155.8 DEGREES :DIRB : |BROYD|= 0.131D-01 |PRATT|= 0.224D-02 ANGLE= 94.1 DEGREES MSEC1 MIXING SCHEME WITH 0.177 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6476579 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.7026187 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6497234 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.870704 ------- NpN.scf0 -------- --------- :ITE058: 58. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.51467E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.90511E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3534393E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3534393E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2280465E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2280465E-02 :DEN : DENSITY INTEGRALS = -21372.372019 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65733 -3.65733 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.03878 -3.65733 -1.38145 v5,v5c,v5x -5.03878 -3.65733 -1.38145 :VZERY:v0,v0c,v0x -0.87911 0.00000 -0.87911 v5,v5c,v5x -0.87911 0.00000 -0.87911 :VZERX:v0,v0c,v0x -0.87911 0.00000 -0.87911 v5,v5c,v5x -0.87911 0.00000 -0.87911 ------- NpN.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)= -2.3165 E(BOTTOM)= -2.691 E(TOP)= -1.942 LOCAL ORBITAL :E1_0001: E( 1)= -0.3040 E(BOTTOM)= -1.128 E(TOP)= 0.520 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7400 E(BOTTOM)= 0.740 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6600 E(BOTTOM)= 0.660 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0370 E(BOTTOM)= -0.668 E(TOP)= 0.594 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2802411 -0.3184103 -0.3184103 -0.3184103 -0.0913722 :EIG00006: 0.7602416 0.7602416 0.7602416 0.9659730 1.0899729 :EIG00011: 1.0899729 1.0899729 1.1177588 1.1177588 1.1177588 :EIG00016: 1.1446755 1.2372073 1.2372073 1.2372073 1.3180637 :EIG00021: 1.3180637 1.8614270 2.9616474 2.9616474 2.9616474 :EIG00026: 3.0163146 3.0163146 3.0163146 3.2896192 3.2896192 :EIG00031: 3.3598348 3.5617122 3.5617122 3.5617122 3.9867838 :EIG00036: 3.9867838 3.9867838 4.1320557 4.1320557 4.5106211 :EIG00041: 4.5106211 4.5106211 4.6161079 4.6161079 4.6161079 :EIG00046: 4.6659598 4.7878797 4.7878797 4.7878797 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2802411 -2.2802411 -0.7356947 -0.7356947 -0.1355673 -0.1355673 -0.1355673 -0.1355673 -0.0913722 -0.0913722 0.7535482 0.7535482 0.7645906 0.7645906 0.7645906 0.7645906 0.9592091 0.9592091 1.0777139 1.0777139 1.0777139 1.0777139 1.1077128 1.1077128 1.1127841 1.1127841 1.1146244 1.1146244 1.1146244 1.1146244 1.1446755 1.1446755 1.2368019 1.2368019 1.2368019 1.2368019 1.2587381 1.2587381 1.3201506 1.3201506 1.3201506 1.3201506 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.526807 0.782114 1.00000000 :BAN00013: 13 0.652995 0.818780 1.00000000 :BAN00014: 14 0.652995 0.818780 1.00000000 :BAN00015: 15 0.659325 0.897332 1.00000000 :BAN00016: 16 0.659325 0.897332 1.00000000 :BAN00017: 17 0.840858 1.003249 1.00000000 :BAN00018: 18 0.840858 1.003249 1.00000000 :BAN00019: 19 0.979720 1.077714 0.74130458 :BAN00020: 20 0.979720 1.077714 0.74130458 :BAN00021: 21 1.016496 1.077714 0.25869542 :BAN00022: 22 1.016496 1.077714 0.25869542 :BAN00023: 23 1.073007 1.107713 0.00000000 :BAN00024: 24 1.073007 1.107713 0.00000000 :BAN00025: 25 1.086029 1.123759 0.00000000 :BAN00026: 26 1.086029 1.123759 0.00000000 :BAN00027: 27 1.100033 1.149084 0.00000000 Energy to separate low and high energystates: 0.47681 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.52160 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.706272 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0373 5.3402 0.7836 3.5345 0.0000 0.0000 0.0000 0.3495 0.4635 0.0000 0.0000 0.0000 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: 1.9555 -2.2444 4.9962 -0.4091 0.0504 -0.0274 0.0195 0.0173 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: 0.0818 0.6817 0.3439 0.7529 0.7332 0.7787 3.5150 1.0127 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.652562 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7380 3.7510 0.1257 0.0282 0.0000 0.0000 0.0000 0.0724 0.0868 0.0000 0.0000 0.0000 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: 1.7007 -0.0470 0.1632 -0.2955 0.0381 -0.3600 0.0111 -0.4333 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: 0.0373 0.7626 3.5879 0.7388 0.0876 0.8975 0.0171 0.9012 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.479049 :SUM : SUM OF EIGENVALUES = 3.829081829 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.742136093 Ry :2S 001: 2S -1637.482996008 Ry :2PP001: 2P* -1579.106253479 Ry :2P 001: 2P -1282.166093622 Ry :3S 001: 3S -413.842063794 Ry :3PP001: 3P* -387.391240035 Ry :3P 001: 3P -318.776496497 Ry :3DD001: 3D* -277.219560820 Ry :3D 001: 3D -263.388092466 Ry :4S 001: 4S -105.162910558 Ry :4PP001: 4P* -93.228764012 Ry :4P 001: 4P -75.233599655 Ry :4DD001: 4D* -56.327206502 Ry :4D 001: 4D -53.030778454 Ry :5S 001: 5S -22.494962172 Ry :5PP001: 5P* -17.825404958 Ry :5P 001: 5P -13.495598943 Ry :4FF001: 4F* -28.165099037 Ry :4F 001: 4F -27.297829273 Ry :5DD001: 5D* -6.675979561 Ry :5D 001: 5D -6.030983673 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.557361339 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13686.626489 0.000000 27384580.396728 27398267.023218 :RTO002: 2 9.098489 0.000000 199.004102 208.102591 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1201920 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7037202 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6525622 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.47647 0.99526 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6476579 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.7026187 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6497234 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008876 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021084 :DIS : CHARGE DISTANCE ( 0.0021084 for atom 2 spin 1) 0.0014980 :BIG check (qbig,qrms,qtot) 0.703D-03 0.114D-02 0.150D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.78263 DISTAN 0.0011198 :CHARG: CLM CHARGE TOTAL 13.31338 DISTAN 0.0004176 :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.200D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Reduction 5.0031 Expected 0.1756 Next 0.0876 All 1.9237 :INFO : Bounds 0.921D-01 0.200D+00 0.114D+01 0.921D-01 :DIRM : MEMORY 8/8 RESCALE 1.996 RED 5.003 PRED 0.176 NEXT 0.088 :INFO : DMIXM and Projections 0.921D-01 0.876D-01 :DIRP : |BROYD|= 0.211D-01 |PRATT|= 0.145D-02 ANGLE= 173.6 DEGREES :DIRB : |BROYD|= 0.265D-01 |PRATT|= 0.223D-02 ANGLE= 142.6 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6516027 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6998860 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6485113 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.861620 ------- NpN.scf0 -------- --------- :ITE059: 59. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.51601E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.90659E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3534987E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3534987E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2290055E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2290055E-02 :DEN : DENSITY INTEGRALS = -21372.427506 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.66498 -3.66498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04771 -3.66498 -1.38273 v5,v5c,v5x -5.04771 -3.66498 -1.38273 :VZERY:v0,v0c,v0x -0.87966 0.00000 -0.87966 v5,v5c,v5x -0.87966 0.00000 -0.87966 :VZERX:v0,v0c,v0x -0.87966 0.00000 -0.87966 v5,v5c,v5x -0.87966 0.00000 -0.87966 ------- NpN.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)= -2.3155 E(BOTTOM)= -2.690 E(TOP)= -1.941 LOCAL ORBITAL :E1_0001: E( 1)= -0.3020 E(BOTTOM)= -1.126 E(TOP)= 0.522 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7400 E(BOTTOM)= 0.740 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6650 E(BOTTOM)= 0.665 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0360 E(BOTTOM)= -0.666 E(TOP)= 0.594 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2794562 -0.3174912 -0.3174912 -0.3174912 -0.0902533 :EIG00006: 0.7612818 0.7612818 0.7612818 0.9668811 1.0911936 :EIG00011: 1.0911936 1.0911936 1.1184773 1.1184773 1.1184773 :EIG00016: 1.1459227 1.2379932 1.2379932 1.2379932 1.3192002 :EIG00021: 1.3192002 1.8626830 2.9630191 2.9630191 2.9630191 :EIG00026: 3.0173974 3.0173974 3.0173974 3.2908067 3.2908067 :EIG00031: 3.3611332 3.5629485 3.5629485 3.5629485 3.9881302 :EIG00036: 3.9881302 3.9881302 4.1330095 4.1330095 4.5118251 :EIG00041: 4.5118251 4.5118251 4.6171884 4.6171884 4.6171884 :EIG00046: 4.6671674 4.7892097 4.7892097 4.7892097 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2794562 -2.2794562 -0.7348318 -0.7348318 -0.1346211 -0.1346211 -0.1346211 -0.1346211 -0.0902533 -0.0902533 0.7546031 0.7546031 0.7656195 0.7656195 0.7656195 0.7656195 0.9601042 0.9601042 1.0789268 1.0789268 1.0789268 1.0789268 1.1089407 1.1089407 1.1135163 1.1135163 1.1153525 1.1153525 1.1153525 1.1153525 1.1459227 1.1459227 1.2375861 1.2375861 1.2375861 1.2375861 1.2595161 1.2595161 1.3212894 1.3212894 1.3212894 1.3212894 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.528019 0.783179 1.00000000 :BAN00013: 13 0.654138 0.820064 1.00000000 :BAN00014: 14 0.654138 0.820064 1.00000000 :BAN00015: 15 0.660467 0.898389 1.00000000 :BAN00016: 16 0.660467 0.898389 1.00000000 :BAN00017: 17 0.842115 1.004078 1.00000000 :BAN00018: 18 0.842115 1.004078 1.00000000 :BAN00019: 19 0.980718 1.078927 0.74140775 :BAN00020: 20 0.980718 1.078927 0.74140775 :BAN00021: 21 1.017317 1.078927 0.25859225 :BAN00022: 22 1.017317 1.078927 0.25859225 :BAN00023: 23 1.073809 1.108941 0.00000000 :BAN00024: 24 1.073809 1.108941 0.00000000 :BAN00025: 25 1.086797 1.124551 0.00000000 :BAN00026: 26 1.086797 1.124551 0.00000000 :BAN00027: 27 1.100792 1.149928 0.00000000 Energy to separate low and high energystates: 0.47802 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.52240 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.703649 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0372 5.3399 0.7807 3.5353 0.0000 0.0000 0.0000 0.3494 0.4601 0.0000 0.0000 0.0000 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: 1.9556 -2.2437 4.9966 -0.4081 0.0504 -0.0263 0.0195 0.0184 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: 0.0817 0.6835 0.3432 0.7530 0.7303 0.7782 3.5158 1.0133 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.646164 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7380 3.7452 0.1252 0.0281 0.0000 0.0000 0.0000 0.0723 0.0862 0.0000 0.0000 0.0000 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: 1.7008 -0.0459 0.1631 -0.2945 0.0381 -0.3590 0.0111 -0.4323 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: 0.0372 0.7611 3.5821 0.7401 0.0871 0.8965 0.0170 0.9017 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.462346 :SUM : SUM OF EIGENVALUES = 3.839868875 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.741706546 Ry :2S 001: 2S -1637.482591481 Ry :2PP001: 2P* -1579.105844454 Ry :2P 001: 2P -1282.165688887 Ry :3S 001: 3S -413.841663278 Ry :3PP001: 3P* -387.390839762 Ry :3P 001: 3P -318.776094401 Ry :3DD001: 3D* -277.219161918 Ry :3D 001: 3D -263.387693237 Ry :4S 001: 4S -105.162477878 Ry :4PP001: 4P* -93.228331605 Ry :4P 001: 4P -75.233160969 Ry :4DD001: 4D* -56.326769001 Ry :4D 001: 4D -53.030339212 Ry :5S 001: 5S -22.494477813 Ry :5PP001: 5P* -17.824914779 Ry :5P 001: 5P -13.495090272 Ry :4FF001: 4F* -28.164663846 Ry :4F 001: 4F -27.297393141 Ry :5DD001: 5D* -6.675445213 Ry :5D 001: 5D -6.030440825 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.556695400 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13687.004045 0.000000 27384580.611587 27398267.615632 :RTO002: 2 9.099649 0.000000 199.004377 208.104027 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1125119 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7010975 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6461639 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.45977 0.99542 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6516027 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6998860 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6485113 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014322 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017729 :DIS : CHARGE DISTANCE ( 0.0017729 for atom 2 spin 1) 0.0016025 :BIG check (qbig,qrms,qtot) 0.591D-03 0.114D-02 0.160D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.80976 DISTAN 0.0004797 :CHARG: CLM CHARGE TOTAL 13.31334 DISTAN 0.0004134 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.206D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Reduction 0.7627 Expected 0.0876 Next 0.1147 All 0.7954 :INFO : Bounds 0.116D+00 0.200D+00 0.872D+00 0.116D+00 :DIRM : MEMORY 8/8 RESCALE 2.059 RED 0.763 PRED 0.088 NEXT 0.115 :INFO : DMIXM and Projections 0.116D+00 0.115D+00 :DIRP : |BROYD|= 0.822D-02 |PRATT|= 0.805D-03 ANGLE= 9.7 DEGREES :DIRB : |BROYD|= 0.105D-01 |PRATT|= 0.226D-02 ANGLE= 61.6 DEGREES MSEC1 MIXING SCHEME WITH 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6531355 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6988777 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6479868 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.870334 ------- NpN.scf0 -------- --------- :ITE060: 60. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.51653E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.90715E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3535433E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3535433E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2294644E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2294644E-02 :DEN : DENSITY INTEGRALS = -21372.455550 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.66791 -3.66791 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.05114 -3.66791 -1.38322 v5,v5c,v5x -5.05114 -3.66791 -1.38322 :VZERY:v0,v0c,v0x -0.87987 0.00000 -0.87987 v5,v5c,v5x -0.87987 0.00000 -0.87987 :VZERX:v0,v0c,v0x -0.87987 0.00000 -0.87987 v5,v5c,v5x -0.87987 0.00000 -0.87987 ------- NpN.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)= -2.3150 E(BOTTOM)= -2.689 E(TOP)= -1.941 LOCAL ORBITAL :E1_0001: E( 1)= -0.3020 E(BOTTOM)= -1.126 E(TOP)= 0.522 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7400 E(BOTTOM)= 0.740 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6650 E(BOTTOM)= 0.665 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0350 E(BOTTOM)= -0.666 E(TOP)= 0.596 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2791079 -0.3171032 -0.3171032 -0.3171032 -0.0898322 :EIG00006: 0.7616866 0.7616866 0.7616866 0.9672704 1.0916749 :EIG00011: 1.0916749 1.0916749 1.1188092 1.1188092 1.1188092 :EIG00016: 1.1464044 1.2383352 1.2383352 1.2383352 1.3196535 :EIG00021: 1.3196535 1.8631894 2.9635547 2.9635547 2.9635547 :EIG00026: 3.0178692 3.0178692 3.0178692 3.2912985 3.2912985 :EIG00031: 3.3616383 3.5634379 3.5634379 3.5634379 3.9886618 :EIG00036: 3.9886618 3.9886618 4.1334884 4.1334884 4.5123011 :EIG00041: 4.5123011 4.5123011 4.6177106 4.6177106 4.6177106 :EIG00046: 4.6676368 4.7897278 4.7897278 4.7897278 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2791079 -2.2791079 -0.7344601 -0.7344601 -0.1342251 -0.1342251 -0.1342251 -0.1342251 -0.0898322 -0.0898322 0.7550108 0.7550108 0.7660220 0.7660220 0.7660220 0.7660220 0.9604897 0.9604897 1.0794069 1.0794069 1.0794069 1.0794069 1.1094232 1.1094232 1.1138524 1.1138524 1.1156862 1.1156862 1.1156862 1.1156862 1.1464044 1.1464044 1.2379279 1.2379279 1.2379279 1.2379279 1.2598565 1.2598565 1.3217434 1.3217434 1.3217434 1.3217434 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.528484 0.783590 1.00000000 :BAN00013: 13 0.654573 0.820567 1.00000000 :BAN00014: 14 0.654573 0.820567 1.00000000 :BAN00015: 15 0.660901 0.898796 1.00000000 :BAN00016: 16 0.660901 0.898796 1.00000000 :BAN00017: 17 0.842610 1.004443 1.00000000 :BAN00018: 18 0.842610 1.004443 1.00000000 :BAN00019: 19 0.981134 1.079407 0.74146882 :BAN00020: 20 0.981134 1.079407 0.74146882 :BAN00021: 21 1.017679 1.079407 0.25853118 :BAN00022: 22 1.017679 1.079407 0.25853118 :BAN00023: 23 1.074164 1.109423 0.00000000 :BAN00024: 24 1.074164 1.109423 0.00000000 :BAN00025: 25 1.087141 1.124905 0.00000000 :BAN00026: 26 1.087141 1.124905 0.00000000 :BAN00027: 27 1.101137 1.150294 0.00000000 Energy to separate low and high energystates: 0.47848 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.52275 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.701399 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0372 5.3401 0.7805 3.5330 0.0000 0.0000 0.0000 0.3494 0.4600 0.0000 0.0000 0.0000 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: 1.9556 -2.2433 4.9967 -0.4077 0.0504 -0.0259 0.0195 0.0187 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: 0.0817 0.6835 0.3434 0.7551 0.7301 0.7786 3.5134 1.0136 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.648927 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7381 3.7480 0.1251 0.0281 0.0000 0.0000 0.0000 0.0723 0.0861 0.0000 0.0000 0.0000 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: 1.7008 -0.0455 0.1631 -0.2941 0.0381 -0.3586 0.0111 -0.4321 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: 0.0372 0.7625 3.5850 0.7402 0.0870 0.8978 0.0170 0.9029 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.462998 :SUM : SUM OF EIGENVALUES = 3.854522116 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.741467535 Ry :2S 001: 2S -1637.482357038 Ry :2PP001: 2P* -1579.105609525 Ry :2P 001: 2P -1282.165454399 Ry :3S 001: 3S -413.841424365 Ry :3PP001: 3P* -387.390601255 Ry :3P 001: 3P -318.775854918 Ry :3DD001: 3D* -277.218924030 Ry :3D 001: 3D -263.387455032 Ry :4S 001: 4S -105.162229496 Ry :4PP001: 4P* -93.228083320 Ry :4P 001: 4P -75.232910767 Ry :4DD001: 4D* -56.326519116 Ry :4D 001: 4D -53.030088756 Ry :5S 001: 5S -22.494210989 Ry :5PP001: 5P* -17.824646250 Ry :5P 001: 5P -13.494816390 Ry :4FF001: 4F* -28.164414018 Ry :4F 001: 4F -27.297143022 Ry :5DD001: 5D* -6.675164617 Ry :5D 001: 5D -6.030157988 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.556460286 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13687.262678 0.000000 27384580.696099 27398267.958777 :RTO002: 2 9.100246 0.000000 199.004488 208.104734 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1126507 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6988479 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6489267 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.46043 0.99542 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6531355 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6988777 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6479868 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002286 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006908 :DIS : CHARGE DISTANCE ( 0.0006908 for atom 2 spin 1) 0.0004597 :BIG check (qbig,qrms,qtot) 0.230D-03 0.364D-03 0.460D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.81987 DISTAN 0.0002537 :CHARG: CLM CHARGE TOTAL 13.31332 DISTAN 0.0001428 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.208D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Reduction 0.4466 Expected 0.1147 Next 0.2017 All 0.3740 :INFO : Bounds 0.232D+00 0.200D+00 0.496D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.077 RED 0.447 PRED 0.115 NEXT 0.202 :INFO : DMIXM and Projections 0.200D+00 0.202D+00 :DIRP : |BROYD|= 0.642D-02 |PRATT|= 0.742D-03 ANGLE= 166.2 DEGREES :DIRB : |BROYD|= 0.844D-02 |PRATT|= 0.146D-02 ANGLE= 119.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6544478 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6978298 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6477224 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.863624 ------- NpN.scf0 -------- --------- :ITE061: 61. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.51692E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.90762E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3535129E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3535129E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2299052E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2299052E-02 :DEN : DENSITY INTEGRALS = -21372.454124 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.67021 -3.67021 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.05380 -3.67021 -1.38359 v5,v5c,v5x -5.05380 -3.67021 -1.38359 :VZERY:v0,v0c,v0x -0.88004 0.00000 -0.88004 v5,v5c,v5x -0.88004 0.00000 -0.88004 :VZERX:v0,v0c,v0x -0.88004 0.00000 -0.88004 v5,v5c,v5x -0.88004 0.00000 -0.88004 ------- NpN.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)= -2.3150 E(BOTTOM)= -2.689 E(TOP)= -1.941 LOCAL ORBITAL :E1_0001: E( 1)= -0.3020 E(BOTTOM)= -1.126 E(TOP)= 0.522 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7400 E(BOTTOM)= 0.740 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6650 E(BOTTOM)= 0.665 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0350 E(BOTTOM)= -0.666 E(TOP)= 0.596 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2789954 -0.3169178 -0.3169178 -0.3169178 -0.0894650 :EIG00006: 0.7619920 0.7619920 0.7619920 0.9674372 1.0920133 :EIG00011: 1.0920133 1.0920133 1.1188764 1.1188764 1.1188764 :EIG00016: 1.1467801 1.2384687 1.2384687 1.2384687 1.3199587 :EIG00021: 1.3199587 1.8635102 2.9639512 2.9639512 2.9639512 :EIG00026: 3.0181943 3.0181943 3.0181943 3.2916471 3.2916471 :EIG00031: 3.3620213 3.5637854 3.5637854 3.5637854 3.9890327 :EIG00036: 3.9890327 3.9890327 4.1338307 4.1338307 4.5126330 :EIG00041: 4.5126330 4.5126330 4.6180745 4.6180745 4.6180745 :EIG00046: 4.6679804 4.7901212 4.7901212 4.7901212 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2789954 -2.2789954 -0.7343043 -0.7343043 -0.1340245 -0.1340245 -0.1340245 -0.1340245 -0.0894650 -0.0894650 0.7553282 0.7553282 0.7663179 0.7663179 0.7663179 0.7663179 0.9606493 0.9606493 1.0797431 1.0797431 1.0797431 1.0797431 1.1097640 1.1097640 1.1139266 1.1139266 1.1157617 1.1157617 1.1157617 1.1157617 1.1467801 1.1467801 1.2380594 1.2380594 1.2380594 1.2380594 1.2599836 1.2599836 1.3220496 1.3220496 1.3220496 1.3220496 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.528855 0.783914 1.00000000 :BAN00013: 13 0.654934 0.820932 1.00000000 :BAN00014: 14 0.654934 0.820932 1.00000000 :BAN00015: 15 0.661264 0.899115 1.00000000 :BAN00016: 16 0.661264 0.899115 1.00000000 :BAN00017: 17 0.842961 1.004568 1.00000000 :BAN00018: 18 0.842961 1.004568 1.00000000 :BAN00019: 19 0.981350 1.079743 0.74152062 :BAN00020: 20 0.981350 1.079743 0.74152062 :BAN00021: 21 1.017802 1.079743 0.25847938 :BAN00022: 22 1.017802 1.079743 0.25847938 :BAN00023: 23 1.074281 1.109764 0.00000000 :BAN00024: 24 1.074281 1.109764 0.00000000 :BAN00025: 25 1.087240 1.125016 0.00000000 :BAN00026: 26 1.087240 1.125016 0.00000000 :BAN00027: 27 1.101227 1.150436 0.00000000 Energy to separate low and high energystates: 0.47885 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.52286 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.700411 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0372 5.3402 0.7802 3.5322 0.0000 0.0000 0.0000 0.3494 0.4596 0.0000 0.0000 0.0000 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: 1.9556 -2.2432 4.9969 -0.4075 0.0504 -0.0256 0.0195 0.0191 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: 0.0817 0.6849 0.3433 0.7565 0.7298 0.7785 3.5126 1.0137 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.648302 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7380 3.7476 0.1250 0.0281 0.0000 0.0000 0.0000 0.0723 0.0860 0.0000 0.0000 0.0000 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: 1.7008 -0.0451 0.1630 -0.2939 0.0381 -0.3584 0.0111 -0.4319 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: 0.0372 0.7633 3.5846 0.7404 0.0869 0.8979 0.0170 0.9034 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.460440 :SUM : SUM OF EIGENVALUES = 3.858655113 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.741535167 Ry :2S 001: 2S -1637.482444320 Ry :2PP001: 2P* -1579.105692449 Ry :2P 001: 2P -1282.165541528 Ry :3S 001: 3S -413.841529231 Ry :3PP001: 3P* -387.390705089 Ry :3P 001: 3P -318.775959825 Ry :3DD001: 3D* -277.219027988 Ry :3D 001: 3D -263.387559569 Ry :4S 001: 4S -105.162328181 Ry :4PP001: 4P* -93.228181950 Ry :4P 001: 4P -75.233007705 Ry :4DD001: 4D* -56.326616329 Ry :4D 001: 4D -53.030185523 Ry :5S 001: 5S -22.494288568 Ry :5PP001: 5P* -17.824719932 Ry :5P 001: 5P -13.494877651 Ry :4FF001: 4F* -28.164512942 Ry :4F 001: 4F -27.297241660 Ry :5DD001: 5D* -6.675208007 Ry :5D 001: 5D -6.030195561 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.556152009 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13687.651855 0.000000 27384580.755782 27398268.407637 :RTO002: 2 9.100212 0.000000 199.004421 208.104633 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1117042 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6978610 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6483024 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.45787 0.99544 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6544478 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6978298 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6477224 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001927 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004294 :DIS : CHARGE DISTANCE ( 0.0004294 for atom 2 spin 1) 0.0003111 :BIG check (qbig,qrms,qtot) 0.143D-03 0.235D-03 0.311D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.82778 DISTAN 0.0002135 :CHARG: CLM CHARGE TOTAL 13.31331 DISTAN 0.0000868 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.202D+01 :INFO : Number of Memory Steps 8 Skipping 32 :INFO : Reduction 0.7342 Expected 0.2017 Next 0.1966 All 0.6730 :INFO : Bounds 0.297D+00 0.200D+00 0.509D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.015 RED 0.734 PRED 0.202 NEXT 0.197 :INFO : DMIXM and Projections 0.200D+00 0.197D+00 :DIRP : |BROYD|= 0.679D-02 |PRATT|= 0.606D-03 ANGLE= 169.4 DEGREES :DIRB : |BROYD|= 0.881D-02 |PRATT|= 0.978D-03 ANGLE= 129.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6558187 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6967807 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6474006 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.864234 ------- NpN.scf0 -------- --------- :ITE062: 62. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.51735E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.90813E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3535120E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3535120E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2303667E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2303667E-02 :DEN : DENSITY INTEGRALS = -21372.460056 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.67271 -3.67271 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.05670 -3.67271 -1.38399 v5,v5c,v5x -5.05670 -3.67271 -1.38399 :VZERY:v0,v0c,v0x -0.88022 0.00000 -0.88022 v5,v5c,v5x -0.88022 0.00000 -0.88022 :VZERX:v0,v0c,v0x -0.88022 0.00000 -0.88022 v5,v5c,v5x -0.88022 0.00000 -0.88022 ------- NpN.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)= -2.3150 E(BOTTOM)= -2.689 E(TOP)= -1.941 LOCAL ORBITAL :E1_0001: E( 1)= -0.3020 E(BOTTOM)= -1.126 E(TOP)= 0.522 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7400 E(BOTTOM)= 0.740 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6650 E(BOTTOM)= 0.665 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0350 E(BOTTOM)= -0.666 E(TOP)= 0.596 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2788224 -0.3166784 -0.3166784 -0.3166784 -0.0890770 :EIG00006: 0.7623279 0.7623279 0.7623279 0.9676616 1.0923937 :EIG00011: 1.0923937 1.0923937 1.1190098 1.1190098 1.1190098 :EIG00016: 1.1471892 1.2386560 1.2386560 1.2386560 1.3203073 :EIG00021: 1.3203073 1.8638831 2.9643897 2.9643897 2.9643897 :EIG00026: 3.0185623 3.0185623 3.0185623 3.2920383 3.2920383 :EIG00031: 3.3624429 3.5641747 3.5641747 3.5641747 3.9894510 :EIG00036: 3.9894510 3.9894510 4.1342147 4.1342147 4.5130079 :EIG00041: 4.5130079 4.5130079 4.6184851 4.6184851 4.6184851 :EIG00046: 4.6683641 4.7905533 4.7905533 4.7905533 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2788224 -2.2788224 -0.7340919 -0.7340919 -0.1337714 -0.1337714 -0.1337714 -0.1337714 -0.0890770 -0.0890770 0.7556742 0.7556742 0.7666459 0.7666459 0.7666459 0.7666459 0.9608671 0.9608671 1.0801215 1.0801215 1.0801215 1.0801215 1.1101465 1.1101465 1.1140665 1.1140665 1.1159019 1.1159019 1.1159019 1.1159019 1.1471892 1.1471892 1.2382451 1.2382451 1.2382451 1.2382451 1.2601655 1.2601655 1.3223991 1.3223991 1.3223991 1.3223991 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.529256 0.784267 1.00000000 :BAN00013: 13 0.655322 0.821339 1.00000000 :BAN00014: 14 0.655322 0.821339 1.00000000 :BAN00015: 15 0.661652 0.899462 1.00000000 :BAN00016: 16 0.661652 0.899462 1.00000000 :BAN00017: 17 0.843355 1.004756 1.00000000 :BAN00018: 18 0.843355 1.004756 1.00000000 :BAN00019: 19 0.981620 1.080121 0.74157053 :BAN00020: 20 0.981620 1.080121 0.74157053 :BAN00021: 21 1.017986 1.080121 0.25842947 :BAN00022: 22 1.017986 1.080121 0.25842947 :BAN00023: 23 1.074459 1.110146 0.00000000 :BAN00024: 24 1.074459 1.110146 0.00000000 :BAN00025: 25 1.087401 1.125188 0.00000000 :BAN00026: 26 1.087401 1.125188 0.00000000 :BAN00027: 27 1.101382 1.150637 0.00000000 Energy to separate low and high energystates: 0.47926 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.52303 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.698820 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0372 5.3401 0.7796 3.5313 0.0000 0.0000 0.0000 0.3494 0.4591 0.0000 0.0000 0.0000 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: 1.9556 -2.2431 4.9971 -0.4072 0.0504 -0.0252 0.0195 0.0195 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: 0.0816 0.6849 0.3429 0.7566 0.7292 0.7793 3.5118 1.0138 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.645511 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7380 3.7449 0.1249 0.0281 0.0000 0.0000 0.0000 0.0723 0.0859 0.0000 0.0000 0.0000 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: 1.7008 -0.0447 0.1629 -0.2936 0.0381 -0.3581 0.0111 -0.4316 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: 0.0372 0.7635 3.5820 0.7404 0.0868 0.8993 0.0170 0.9036 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.454247 :SUM : SUM OF EIGENVALUES = 3.858860317 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.741523033 Ry :2S 001: 2S -1637.482449012 Ry :2PP001: 2P* -1579.105693487 Ry :2P 001: 2P -1282.165546084 Ry :3S 001: 3S -413.841547963 Ry :3PP001: 3P* -387.390722988 Ry :3P 001: 3P -318.775978583 Ry :3DD001: 3D* -277.219046068 Ry :3D 001: 3D -263.387578105 Ry :4S 001: 4S -105.162341863 Ry :4PP001: 4P* -93.228195584 Ry :4P 001: 4P -75.233019920 Ry :4DD001: 4D* -56.326628772 Ry :4D 001: 4D -53.030197585 Ry :5S 001: 5S -22.494283513 Ry :5PP001: 5P* -17.824711478 Ry :5P 001: 5P -13.494858372 Ry :4FF001: 4F* -28.164526706 Ry :4F 001: 4F -27.297255182 Ry :5DD001: 5D* -6.675173206 Ry :5D 001: 5D -6.030155692 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.555864006 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13687.901663 0.000000 27384580.810531 27398268.712194 :RTO002: 2 9.100246 0.000000 199.004397 208.104643 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1098940 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6962703 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6455106 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.45167 0.99550 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6558187 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6967807 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6474006 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003746 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014203 :DIS : CHARGE DISTANCE ( 0.0014203 for atom 2 spin 1) 0.0008974 :BIG check (qbig,qrms,qtot) 0.473D-03 0.734D-03 0.897D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.83641 DISTAN 0.0004940 :CHARG: CLM CHARGE TOTAL 13.31329 DISTAN 0.0002807 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.191D+01 :INFO : Number of Memory Steps 8 Skipping 33 :INFO : Reduction 2.8115 Expected 0.1966 Next 0.0865 All 2.9358 :INFO : Bounds 0.100D+00 0.200D+00 0.116D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 1.915 RED 2.811 PRED 0.197 NEXT 0.086 :INFO : DMIXM and Projections 0.100D+00 0.865D-01 :DIRP : |BROYD|= 0.411D-02 |PRATT|= 0.666D-03 ANGLE= 170.2 DEGREES :DIRB : |BROYD|= 0.534D-02 |PRATT|= 0.141D-02 ANGLE= 127.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6550088 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6974313 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6475600 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.869656 ------- NpN.scf0 -------- --------- :ITE063: 63. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.51708E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.90781E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3535078E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3535078E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2300602E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2300602E-02 :DEN : DENSITY INTEGRALS = -21372.458637 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.67117 -3.67117 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.05490 -3.67117 -1.38373 v5,v5c,v5x -5.05490 -3.67117 -1.38373 :VZERY:v0,v0c,v0x -0.88011 0.00000 -0.88011 v5,v5c,v5x -0.88011 0.00000 -0.88011 :VZERX:v0,v0c,v0x -0.88011 0.00000 -0.88011 v5,v5c,v5x -0.88011 0.00000 -0.88011 ------- NpN.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)= -2.3150 E(BOTTOM)= -2.689 E(TOP)= -1.941 LOCAL ORBITAL :E1_0001: E( 1)= -0.3020 E(BOTTOM)= -1.126 E(TOP)= 0.522 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7400 E(BOTTOM)= 0.740 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6650 E(BOTTOM)= 0.665 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0350 E(BOTTOM)= -0.666 E(TOP)= 0.596 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2789147 -0.3168162 -0.3168162 -0.3168162 -0.0893276 :EIG00006: 0.7621159 0.7621159 0.7621159 0.9675365 1.0921612 :EIG00011: 1.0921612 1.0921612 1.1189460 1.1189460 1.1189460 :EIG00016: 1.1469337 1.2385502 1.2385502 1.2385502 1.3200945 :EIG00021: 1.3200945 1.8636604 2.9641182 2.9641182 2.9641182 :EIG00026: 3.0183373 3.0183373 3.0183373 3.2917980 3.2917980 :EIG00031: 3.3621821 3.5639333 3.5639333 3.5639333 3.9891949 :EIG00036: 3.9891949 3.9891949 4.1339756 4.1339756 4.5127784 :EIG00041: 4.5127784 4.5127784 4.6182343 4.6182343 4.6182343 :EIG00046: 4.6681282 4.7902847 4.7902847 4.7902847 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2789147 -2.2789147 -0.7342113 -0.7342113 -0.1339186 -0.1339186 -0.1339186 -0.1339186 -0.0893276 -0.0893276 0.7554547 0.7554547 0.7664398 0.7664398 0.7664398 0.7664398 0.9607465 0.9607465 1.0798904 1.0798904 1.0798904 1.0798904 1.1099125 1.1099125 1.1139983 1.1139983 1.1158329 1.1158329 1.1158329 1.1158329 1.1469337 1.1469337 1.2381406 1.2381406 1.2381406 1.2381406 1.2600639 1.2600639 1.3221857 1.3221857 1.3221857 1.3221857 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.529004 0.784043 1.00000000 :BAN00013: 13 0.655074 0.821090 1.00000000 :BAN00014: 14 0.655074 0.821090 1.00000000 :BAN00015: 15 0.661404 0.899242 1.00000000 :BAN00016: 16 0.661404 0.899242 1.00000000 :BAN00017: 17 0.843115 1.004655 1.00000000 :BAN00018: 18 0.843115 1.004655 1.00000000 :BAN00019: 19 0.981463 1.079890 0.74153719 :BAN00020: 20 0.981463 1.079890 0.74153719 :BAN00021: 21 1.017888 1.079890 0.25846281 :BAN00022: 22 1.017888 1.079890 0.25846281 :BAN00023: 23 1.074364 1.109913 0.00000000 :BAN00024: 24 1.074364 1.109913 0.00000000 :BAN00025: 25 1.087318 1.125097 0.00000000 :BAN00026: 26 1.087318 1.125097 0.00000000 :BAN00027: 27 1.101303 1.150526 0.00000000 Energy to separate low and high energystates: 0.47900 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.52294 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.700507 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0372 5.3402 0.7799 3.5326 0.0000 0.0000 0.0000 0.3494 0.4593 0.0000 0.0000 0.0000 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: 1.9556 -2.2431 4.9970 -0.4074 0.0504 -0.0254 0.0195 0.0192 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: 0.0817 0.6846 0.3432 0.7564 0.7295 0.7791 3.5130 1.0138 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.647674 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7380 3.7470 0.1249 0.0281 0.0000 0.0000 0.0000 0.0723 0.0860 0.0000 0.0000 0.0000 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: 1.7008 -0.0450 0.1630 -0.2938 0.0381 -0.3583 0.0111 -0.4318 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: 0.0372 0.7631 3.5840 0.7402 0.0868 0.8991 0.0170 0.9036 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.459204 :SUM : SUM OF EIGENVALUES = 3.861075503 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.741508106 Ry :2S 001: 2S -1637.482421309 Ry :2PP001: 2P* -1579.105668656 Ry :2P 001: 2P -1282.165518485 Ry :3S 001: 3S -413.841507877 Ry :3PP001: 3P* -387.390683676 Ry :3P 001: 3P -318.775938334 Ry :3DD001: 3D* -277.219006738 Ry :3D 001: 3D -263.387538330 Ry :4S 001: 4S -105.162303552 Ry :4PP001: 4P* -93.228157338 Ry :4P 001: 4P -75.232982395 Ry :4DD001: 4D* -56.326591141 Ry :4D 001: 4D -53.030160139 Ry :5S 001: 5S -22.494256768 Ry :5PP001: 5P* -17.824687160 Ry :5P 001: 5P -13.494841788 Ry :4FF001: 4F* -28.164488049 Ry :4F 001: 4F -27.297216657 Ry :5DD001: 5D* -6.675167840 Ry :5D 001: 5D -6.030153976 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.556065564 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13687.699106 0.000000 27384580.783793 27398268.482898 :RTO002: 2 9.100311 0.000000 199.004431 208.104743 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1110013 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6979569 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6476740 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.45663 0.99545 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6550088 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6974313 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6475600 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004131 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000980 :DIS : CHARGE DISTANCE ( 0.0004131 for atom 1 spin 1) 0.0002556 :BIG check (qbig,qrms,qtot) 0.138D-03 0.212D-03 0.256D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.83088 DISTAN 0.0001671 :CHARG: CLM CHARGE TOTAL 13.31330 DISTAN 0.0000697 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.192D+01 :INFO : Number of Memory Steps 8 Skipping 34 :INFO : Reduction 0.2967 Expected 0.0865 Next 0.2747 All 0.2711 :INFO : Bounds 0.200D+00 0.200D+00 0.364D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.922 RED 0.297 PRED 0.086 NEXT 0.275 :INFO : DMIXM and Projections 0.200D+00 0.275D+00 :DIRP : |BROYD|= 0.125D-01 |PRATT|= 0.452D-03 ANGLE= 169.3 DEGREES :DIRB : |BROYD|= 0.162D-01 |PRATT|= 0.764D-03 ANGLE= 136.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6575153 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6957059 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6467789 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.864045 ------- NpN.scf0 -------- --------- :ITE064: 64. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.51792E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.90874E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3535771E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3535771E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2307820E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2307820E-02 :DEN : DENSITY INTEGRALS = -21372.494597 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.67595 -3.67595 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.06048 -3.67595 -1.38453 v5,v5c,v5x -5.06048 -3.67595 -1.38453 :VZERY:v0,v0c,v0x -0.88046 0.00000 -0.88046 v5,v5c,v5x -0.88046 0.00000 -0.88046 :VZERX:v0,v0c,v0x -0.88046 0.00000 -0.88046 v5,v5c,v5x -0.88046 0.00000 -0.88046 ------- NpN.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)= -2.3145 E(BOTTOM)= -2.689 E(TOP)= -1.940 LOCAL ORBITAL :E1_0001: E( 1)= -0.3010 E(BOTTOM)= -1.124 E(TOP)= 0.522 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7400 E(BOTTOM)= 0.740 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6650 E(BOTTOM)= 0.665 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0340 E(BOTTOM)= -0.664 E(TOP)= 0.596 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2784141 -0.3162332 -0.3162332 -0.3162332 -0.0886282 :EIG00006: 0.7627685 0.7627685 0.7627685 0.9681126 1.0929292 :EIG00011: 1.0929292 1.0929292 1.1194058 1.1194058 1.1194058 :EIG00016: 1.1477163 1.2390498 1.2390498 1.2390498 1.3208124 :EIG00021: 1.3208124 1.8644532 2.9649798 2.9649798 2.9649798 :EIG00026: 3.0190873 3.0190873 3.0190873 3.2925840 3.2925840 :EIG00031: 3.3629989 3.5647116 3.5647116 3.5647116 3.9900418 :EIG00036: 3.9900418 3.9900418 4.1347419 4.1347419 4.5135370 :EIG00041: 4.5135370 4.5135370 4.6190663 4.6190663 4.6190663 :EIG00046: 4.6688848 4.7911233 4.7911233 4.7911233 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2784141 -2.2784141 -0.7336625 -0.7336625 -0.1333191 -0.1333191 -0.1333191 -0.1333191 -0.0886282 -0.0886282 0.7561160 0.7561160 0.7670857 0.7670857 0.7670857 0.7670857 0.9613146 0.9613146 1.0806558 1.0806558 1.0806558 1.0806558 1.1106830 1.1106830 1.1144665 1.1144665 1.1162984 1.1162984 1.1162984 1.1162984 1.1477163 1.1477163 1.2386392 1.2386392 1.2386392 1.2386392 1.2605587 1.2605587 1.3229048 1.3229048 1.3229048 1.3229048 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.529763 0.784710 1.00000000 :BAN00013: 13 0.655790 0.821898 1.00000000 :BAN00014: 14 0.655790 0.821898 1.00000000 :BAN00015: 15 0.662120 0.899903 1.00000000 :BAN00016: 16 0.662120 0.899903 1.00000000 :BAN00017: 17 0.843906 1.005182 1.00000000 :BAN00018: 18 0.843906 1.005182 1.00000000 :BAN00019: 19 0.982095 1.080656 0.74160465 :BAN00020: 20 0.982095 1.080656 0.74160465 :BAN00021: 21 1.018410 1.080656 0.25839535 :BAN00022: 22 1.018410 1.080656 0.25839535 :BAN00023: 23 1.074875 1.110683 0.00000000 :BAN00024: 24 1.074875 1.110683 0.00000000 :BAN00025: 25 1.087807 1.125602 0.00000000 :BAN00026: 26 1.087807 1.125602 0.00000000 :BAN00027: 27 1.101789 1.151061 0.00000000 Energy to separate low and high energystates: 0.47976 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.52345 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.695925 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0372 5.3401 0.7788 3.5292 0.0000 0.0000 0.0000 0.3493 0.4583 0.0000 0.0000 0.0000 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: 1.9556 -2.2427 4.9972 -0.4068 0.0504 -0.0248 0.0195 0.0199 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: 0.0816 0.6850 0.3429 0.7569 0.7284 0.7802 3.5096 1.0142 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.644851 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7380 3.7445 0.1247 0.0281 0.0000 0.0000 0.0000 0.0722 0.0858 0.0000 0.0000 0.0000 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: 1.7009 -0.0443 0.1629 -0.2932 0.0381 -0.3577 0.0111 -0.4311 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: 0.0371 0.7630 3.5815 0.7404 0.0866 0.9009 0.0170 0.9044 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.449262 :SUM : SUM OF EIGENVALUES = 3.866497914 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.741220679 Ry :2S 001: 2S -1637.482148603 Ry :2PP001: 2P* -1579.105393309 Ry :2P 001: 2P -1282.165245649 Ry :3S 001: 3S -413.841238341 Ry :3PP001: 3P* -387.390414115 Ry :3P 001: 3P -318.775668168 Ry :3DD001: 3D* -277.218737956 Ry :3D 001: 3D -263.387269459 Ry :4S 001: 4S -105.162020372 Ry :4PP001: 4P* -93.227874242 Ry :4P 001: 4P -75.232696338 Ry :4DD001: 4D* -56.326305576 Ry :4D 001: 4D -53.029873720 Ry :5S 001: 5S -22.493942731 Ry :5PP001: 5P* -17.824369323 Ry :5P 001: 5P -13.494511927 Ry :4FF001: 4F* -28.164203348 Ry :4F 001: 4F -27.296931493 Ry :5DD001: 5D* -6.674821713 Ry :5D 001: 5D -6.029802482 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.555646097 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13687.961595 0.000000 27384580.907775 27398268.869370 :RTO002: 2 9.100562 0.000000 199.004557 208.105119 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1084645 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6933750 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6448507 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.44669 0.99555 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6575153 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6957059 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6467789 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019146 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014629 :DIS : CHARGE DISTANCE ( 0.0019146 for atom 1 spin 1) 0.0016888 :BIG check (qbig,qrms,qtot) 0.638D-03 0.120D-02 0.169D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.84748 DISTAN 0.0008168 :CHARG: CLM CHARGE TOTAL 13.31327 DISTAN 0.0004445 :REDuction and DMIX in Broyd: 1.0966 0.2000 :INFO : Dynamic rescale 0.189D+01 :INFO : Number of Memory Steps 8 Skipping 35 :INFO : Reduction 5.6816 Expected 0.2747 Next 0.0414 All 5.9101 :INFO : Bounds 0.100D+00 0.200D+00 0.241D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 1.888 RED 5.682 PRED 0.275 NEXT 0.041 :INFO : DMIXM and Projections 0.100D+00 0.414D-01 :DIRP : |BROYD|= 0.756D-02 |PRATT|= 0.109D-02 ANGLE= 173.9 DEGREES :DIRB : |BROYD|= 0.101D-01 |PRATT|= 0.224D-02 ANGLE= 129.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6559089 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6967817 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6473093 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.870930 ------- NpN.scf0 -------- --------- :ITE065: 65. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.51740E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.90816E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3535350E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3535350E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2303581E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2303581E-02 :DEN : DENSITY INTEGRALS = -21372.469849 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.67296 -3.67296 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.05700 -3.67296 -1.38404 v5,v5c,v5x -5.05700 -3.67296 -1.38404 :VZERY:v0,v0c,v0x -0.88024 0.00000 -0.88024 v5,v5c,v5x -0.88024 0.00000 -0.88024 :VZERX:v0,v0c,v0x -0.88024 0.00000 -0.88024 v5,v5c,v5x -0.88024 0.00000 -0.88024 ------- NpN.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)= -2.3150 E(BOTTOM)= -2.689 E(TOP)= -1.941 LOCAL ORBITAL :E1_0001: E( 1)= -0.3020 E(BOTTOM)= -1.126 E(TOP)= 0.522 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7400 E(BOTTOM)= 0.740 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6650 E(BOTTOM)= 0.665 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0350 E(BOTTOM)= -0.666 E(TOP)= 0.596 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2787426 -0.3166088 -0.3166088 -0.3166088 -0.0890551 :EIG00006: 0.7623644 0.7623644 0.7623644 0.9677380 1.0924457 :EIG00011: 1.0924457 1.0924457 1.1190989 1.1190989 1.1190989 :EIG00016: 1.1472292 1.2387267 1.2387267 1.2387267 1.3203601 :EIG00021: 1.3203601 1.8639491 2.9644410 2.9644410 2.9644410 :EIG00026: 3.0186152 3.0186152 3.0186152 3.2920905 3.2920905 :EIG00031: 3.3624887 3.5642260 3.5642260 3.5642260 3.9895092 :EIG00036: 3.9895092 3.9895092 4.1342638 4.1342638 4.5130596 :EIG00041: 4.5130596 4.5130596 4.6185423 4.6185423 4.6185423 :EIG00046: 4.6684142 4.7905999 4.7905999 4.7905999 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2787426 -2.2787426 -0.7340182 -0.7340182 -0.1337041 -0.1337041 -0.1337040 -0.1337040 -0.0890551 -0.0890551 0.7557077 0.7557077 0.7666847 0.7666847 0.7666847 0.7666847 0.9609445 0.9609445 1.0801738 1.0801738 1.0801738 1.0801738 1.1101981 1.1101981 1.1141547 1.1141547 1.1159889 1.1159889 1.1159889 1.1159889 1.1472292 1.1472292 1.2383165 1.2383165 1.2383165 1.2383165 1.2602378 1.2602378 1.3224518 1.3224518 1.3224518 1.3224518 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.529292 0.784299 1.00000000 :BAN00013: 13 0.655350 0.821390 1.00000000 :BAN00014: 14 0.655350 0.821390 1.00000000 :BAN00015: 15 0.661680 0.899495 1.00000000 :BAN00016: 16 0.661680 0.899495 1.00000000 :BAN00017: 17 0.843407 1.004837 1.00000000 :BAN00018: 18 0.843407 1.004837 1.00000000 :BAN00019: 19 0.981689 1.080174 0.74156478 :BAN00020: 20 0.981689 1.080174 0.74156478 :BAN00021: 21 1.018067 1.080174 0.25843522 :BAN00022: 22 1.018067 1.080174 0.25843522 :BAN00023: 23 1.074540 1.110198 0.00000000 :BAN00024: 24 1.074540 1.110198 0.00000000 :BAN00025: 25 1.087484 1.125270 0.00000000 :BAN00026: 26 1.087484 1.125270 0.00000000 :BAN00027: 27 1.101467 1.150713 0.00000000 Energy to separate low and high energystates: 0.47929 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.52312 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.698481 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0372 5.3400 0.7794 3.5312 0.0000 0.0000 0.0000 0.3493 0.4589 0.0000 0.0000 0.0000 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: 1.9556 -2.2430 4.9971 -0.4072 0.0504 -0.0252 0.0195 0.0195 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: 0.0816 0.6846 0.3429 0.7565 0.7291 0.7794 3.5117 1.0139 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.645240 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7380 3.7447 0.1248 0.0281 0.0000 0.0000 0.0000 0.0723 0.0859 0.0000 0.0000 0.0000 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: 1.7008 -0.0447 0.1630 -0.2936 0.0381 -0.3581 0.0111 -0.4315 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: 0.0372 0.7636 3.5817 0.7404 0.0868 0.8995 0.0170 0.9036 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.453356 :SUM : SUM OF EIGENVALUES = 3.859402068 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.741423281 Ry :2S 001: 2S -1637.482344190 Ry :2PP001: 2P* -1579.105589977 Ry :2P 001: 2P -1282.165441300 Ry :3S 001: 3S -413.841435404 Ry :3PP001: 3P* -387.390610958 Ry :3P 001: 3P -318.775865749 Ry :3DD001: 3D* -277.218934221 Ry :3D 001: 3D -263.387465928 Ry :4S 001: 4S -105.162226969 Ry :4PP001: 4P* -93.228080758 Ry :4P 001: 4P -75.232904822 Ry :4DD001: 4D* -56.326513731 Ry :4D 001: 4D -53.030082451 Ry :5S 001: 5S -22.494168891 Ry :5PP001: 5P* -17.824597594 Ry :5P 001: 5P -13.494746857 Ry :4FF001: 4F* -28.164411193 Ry :4F 001: 4F -27.297139642 Ry :5DD001: 5D* -6.675065368 Ry :5D 001: 5D -6.030049030 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.555886644 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13687.756174 0.000000 27384580.822786 27398268.578960 :RTO002: 2 9.100357 0.000000 199.004466 208.104823 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1096136 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6959307 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6452402 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.45078 0.99551 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6559089 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6967817 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6473093 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006296 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015597 :DIS : CHARGE DISTANCE ( 0.0015597 for atom 2 spin 1) 0.0010946 :BIG check (qbig,qrms,qtot) 0.520D-03 0.841D-03 0.109D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.83729 DISTAN 0.0006082 :CHARG: CLM CHARGE TOTAL 13.31329 DISTAN 0.0003192 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.185D+01 :INFO : Number of Memory Steps 8 Skipping 36 :INFO : Reduction 0.7315 Expected 0.0414 Next 0.0452 All 0.7242 :INFO : Bounds 0.138D+00 0.200D+00 0.221D+01 0.138D+00 :DIRM : MEMORY 8/8 RESCALE 1.855 RED 0.731 PRED 0.041 NEXT 0.045 :INFO : DMIXM and Projections 0.138D+00 0.452D-01 :DIRP : |BROYD|= 0.222D-02 |PRATT|= 0.110D-02 ANGLE= 9.1 DEGREES :DIRB : |BROYD|= 0.321D-02 |PRATT|= 0.223D-02 ANGLE= 49.6 DEGREES MSEC1 MIXING SCHEME WITH 0.138 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6564406 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6963466 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6472129 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.870233 ------- NpN.scf0 -------- --------- :ITE066: 66. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.51755E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.90835E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3535321E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3535321E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2305116E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2305116E-02 :DEN : DENSITY INTEGRALS = -21372.466683 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.67387 -3.67387 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.05805 -3.67387 -1.38418 v5,v5c,v5x -5.05805 -3.67387 -1.38418 :VZERY:v0,v0c,v0x -0.88031 0.00000 -0.88031 v5,v5c,v5x -0.88031 0.00000 -0.88031 :VZERX:v0,v0c,v0x -0.88031 0.00000 -0.88031 v5,v5c,v5x -0.88031 0.00000 -0.88031 ------- NpN.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)= -2.3150 E(BOTTOM)= -2.689 E(TOP)= -1.941 LOCAL ORBITAL :E1_0001: E( 1)= -0.3020 E(BOTTOM)= -1.126 E(TOP)= 0.522 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7400 E(BOTTOM)= 0.740 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6650 E(BOTTOM)= 0.665 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0340 E(BOTTOM)= -0.664 E(TOP)= 0.596 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2787138 -0.3165466 -0.3165466 -0.3165466 -0.0889080 :EIG00006: 0.7624825 0.7624825 0.7624825 0.9677901 1.0925761 :EIG00011: 1.0925761 1.0925761 1.1191057 1.1191057 1.1191057 :EIG00016: 1.1473768 1.2387647 1.2387647 1.2387647 1.3204765 :EIG00021: 1.3204765 1.8640683 2.9645948 2.9645948 2.9645948 :EIG00026: 3.0187396 3.0187396 3.0187396 3.2922249 3.2922249 :EIG00031: 3.3626370 3.5643591 3.5643591 3.5643591 3.9896514 :EIG00036: 3.9896514 3.9896514 4.1343957 4.1343957 4.5131880 :EIG00041: 4.5131880 4.5131880 4.6186821 4.6186821 4.6186821 :EIG00046: 4.6685366 4.7907541 4.7907541 4.7907541 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2787138 -2.2787138 -0.7339694 -0.7339694 -0.1336349 -0.1336349 -0.1336349 -0.1336349 -0.0889080 -0.0889080 0.7558316 0.7558316 0.7667984 0.7667984 0.7667984 0.7667984 0.9609933 0.9609933 1.0803032 1.0803032 1.0803032 1.0803032 1.1103296 1.1103296 1.1141647 1.1141647 1.1159995 1.1159995 1.1159995 1.1159995 1.1473768 1.1473768 1.2383535 1.2383535 1.2383535 1.2383535 1.2602728 1.2602728 1.3225686 1.3225686 1.3225686 1.3225686 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.529439 0.784426 1.00000000 :BAN00013: 13 0.655494 0.821531 1.00000000 :BAN00014: 14 0.655494 0.821531 1.00000000 :BAN00015: 15 0.661825 0.899619 1.00000000 :BAN00016: 16 0.661825 0.899619 1.00000000 :BAN00017: 17 0.843543 1.004870 1.00000000 :BAN00018: 18 0.843543 1.004870 1.00000000 :BAN00019: 19 0.981763 1.080303 0.74158903 :BAN00020: 20 0.981763 1.080303 0.74158903 :BAN00021: 21 1.018100 1.080303 0.25841097 :BAN00022: 22 1.018100 1.080303 0.25841097 :BAN00023: 23 1.074569 1.110330 0.00000000 :BAN00024: 24 1.074569 1.110330 0.00000000 :BAN00025: 25 1.087505 1.125297 0.00000000 :BAN00026: 26 1.087505 1.125297 0.00000000 :BAN00027: 27 1.101485 1.150754 0.00000000 Energy to separate low and high energystates: 0.47944 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.52314 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.697903 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0372 5.3400 0.7793 3.5309 0.0000 0.0000 0.0000 0.3493 0.4587 0.0000 0.0000 0.0000 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: 1.9556 -2.2430 4.9972 -0.4071 0.0504 -0.0250 0.0195 0.0196 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: 0.0816 0.6846 0.3428 0.7566 0.7289 0.7795 3.5114 1.0139 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.643923 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7380 3.7434 0.1248 0.0281 0.0000 0.0000 0.0000 0.0722 0.0858 0.0000 0.0000 0.0000 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: 1.7008 -0.0446 0.1629 -0.2935 0.0381 -0.3580 0.0111 -0.4315 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: 0.0372 0.7636 3.5805 0.7405 0.0867 0.8996 0.0169 0.9036 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.450716 :SUM : SUM OF EIGENVALUES = 3.858236549 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.741476648 Ry :2S 001: 2S -1637.482407893 Ry :2PP001: 2P* -1579.105651315 Ry :2P 001: 2P -1282.165504917 Ry :3S 001: 3S -413.841509424 Ry :3PP001: 3P* -387.390684350 Ry :3P 001: 3P -318.775939869 Ry :3DD001: 3D* -277.219007608 Ry :3D 001: 3D -263.387539677 Ry :4S 001: 4S -105.162298971 Ry :4PP001: 4P* -93.228152714 Ry :4P 001: 4P -75.232976133 Ry :4DD001: 4D* -56.326585145 Ry :4D 001: 4D -53.030153703 Ry :5S 001: 5S -22.494231699 Ry :5PP001: 5P* -17.824658471 Ry :5P 001: 5P -13.494801582 Ry :4FF001: 4F* -28.164483525 Ry :4F 001: 4F -27.297211858 Ry :5DD001: 5D* -6.675111233 Ry :5D 001: 5D -6.030092020 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.555757737 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13687.933616 0.000000 27384580.844272 27398268.777888 :RTO002: 2 9.100301 0.000000 199.004417 208.104718 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1088680 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6953531 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6439234 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.44814 0.99554 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6564406 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6963466 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6472129 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007195 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0024673 :DIS : CHARGE DISTANCE ( 0.0024673 for atom 2 spin 1) 0.0015934 :BIG check (qbig,qrms,qtot) 0.822D-03 0.129D-02 0.159D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.84040 DISTAN 0.0009476 :CHARG: CLM CHARGE TOTAL 13.31329 DISTAN 0.0004879 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.178D+01 :INFO : Number of Memory Steps 8 Skipping 37 :INFO : Reduction 1.5433 Expected 0.0452 Next 0.0352 All 1.5352 :INFO : Bounds 0.899D-01 0.200D+00 0.284D+01 0.899D-01 :DIRM : MEMORY 8/8 RESCALE 1.779 RED 1.543 PRED 0.045 NEXT 0.035 :INFO : DMIXM and Projections 0.899D-01 0.352D-01 :DIRP : |BROYD|= 0.710D-03 |PRATT|= 0.107D-02 ANGLE= 166.5 DEGREES :DIRB : |BROYD|= 0.132D-02 |PRATT|= 0.221D-02 ANGLE= 119.7 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6562294 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6965412 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6472294 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.873119 ------- NpN.scf0 -------- --------- :ITE067: 67. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.51750E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.90828E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3535337E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3535337E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2304481E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2304481E-02 :DEN : DENSITY INTEGRALS = -21372.471449 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.67355 -3.67355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.05768 -3.67355 -1.38414 v5,v5c,v5x -5.05768 -3.67355 -1.38414 :VZERY:v0,v0c,v0x -0.88028 0.00000 -0.88028 v5,v5c,v5x -0.88028 0.00000 -0.88028 :VZERX:v0,v0c,v0x -0.88028 0.00000 -0.88028 v5,v5c,v5x -0.88028 0.00000 -0.88028 ------- NpN.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)= -2.3150 E(BOTTOM)= -2.689 E(TOP)= -1.941 LOCAL ORBITAL :E1_0001: E( 1)= -0.3020 E(BOTTOM)= -1.126 E(TOP)= 0.522 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7400 E(BOTTOM)= 0.740 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6650 E(BOTTOM)= 0.665 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0340 E(BOTTOM)= -0.664 E(TOP)= 0.596 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2786996 -0.3165508 -0.3165508 -0.3165508 -0.0889645 :EIG00006: 0.7624435 0.7624435 0.7624435 0.9677927 1.0925357 :EIG00011: 1.0925357 1.0925357 1.1191330 1.1191330 1.1191330 :EIG00016: 1.1473253 1.2387726 1.2387726 1.2387726 1.3204427 :EIG00021: 1.3204427 1.8640377 2.9645444 2.9645444 2.9645444 :EIG00026: 3.0187024 3.0187024 3.0187024 3.2921830 3.2921830 :EIG00031: 3.3625860 3.5643181 3.5643181 3.5643181 3.9896081 :EIG00036: 3.9896081 3.9896081 4.1343544 4.1343544 4.5131483 :EIG00041: 4.5131483 4.5131483 4.6186394 4.6186394 4.6186394 :EIG00046: 4.6684951 4.7907017 4.7907017 4.7907017 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2786996 -2.2786996 -0.7339663 -0.7339663 -0.1336429 -0.1336429 -0.1336429 -0.1336429 -0.0889645 -0.0889645 0.7557890 0.7557890 0.7667620 0.7667620 0.7667620 0.7667620 0.9609978 0.9609978 1.0802634 1.0802634 1.0802634 1.0802634 1.1102886 1.1102886 1.1141903 1.1141903 1.1160245 1.1160245 1.1160245 1.1160245 1.1473253 1.1473253 1.2383620 1.2383620 1.2383620 1.2383620 1.2602825 1.2602825 1.3225346 1.3225346 1.3225346 1.3225346 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.529387 0.784381 1.00000000 :BAN00013: 13 0.655441 0.821486 1.00000000 :BAN00014: 14 0.655441 0.821486 1.00000000 :BAN00015: 15 0.661771 0.899576 1.00000000 :BAN00016: 16 0.661771 0.899576 1.00000000 :BAN00017: 17 0.843500 1.004883 1.00000000 :BAN00018: 18 0.843500 1.004883 1.00000000 :BAN00019: 19 0.981754 1.080263 0.74157621 :BAN00020: 20 0.981754 1.080263 0.74157621 :BAN00021: 21 1.018113 1.080263 0.25842379 :BAN00022: 22 1.018113 1.080263 0.25842379 :BAN00023: 23 1.074584 1.110289 0.00000000 :BAN00024: 24 1.074584 1.110289 0.00000000 :BAN00025: 25 1.087524 1.125313 0.00000000 :BAN00026: 26 1.087524 1.125313 0.00000000 :BAN00027: 27 1.101506 1.150762 0.00000000 Energy to separate low and high energystates: 0.47939 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.52316 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.697804 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0372 5.3400 0.7794 3.5307 0.0000 0.0000 0.0000 0.3493 0.4589 0.0000 0.0000 0.0000 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: 1.9556 -2.2429 4.9971 -0.4071 0.0504 -0.0251 0.0195 0.0196 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: 0.0816 0.6846 0.3428 0.7566 0.7290 0.7794 3.5111 1.0139 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.644414 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7380 3.7439 0.1248 0.0281 0.0000 0.0000 0.0000 0.0722 0.0859 0.0000 0.0000 0.0000 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: 1.7008 -0.0446 0.1629 -0.2935 0.0381 -0.3580 0.0111 -0.4315 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: 0.0372 0.7637 3.5810 0.7404 0.0867 0.8995 0.0169 0.9036 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.451491 :SUM : SUM OF EIGENVALUES = 3.858760790 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.741419667 Ry :2S 001: 2S -1637.482344395 Ry :2PP001: 2P* -1579.105589369 Ry :2P 001: 2P -1282.165441474 Ry :3S 001: 3S -413.841438321 Ry :3PP001: 3P* -387.390613738 Ry :3P 001: 3P -318.775868598 Ry :3DD001: 3D* -277.218937072 Ry :3D 001: 3D -263.387468848 Ry :4S 001: 4S -105.162227535 Ry :4PP001: 4P* -93.228081329 Ry :4P 001: 4P -75.232904872 Ry :4DD001: 4D* -56.326513873 Ry :4D 001: 4D -53.030082453 Ry :5S 001: 5S -22.494164234 Ry :5PP001: 5P* -17.824592139 Ry :5P 001: 5P -13.494738865 Ry :4FF001: 4F* -28.164411690 Ry :4F 001: 4F -27.297140056 Ry :5DD001: 5D* -6.675053805 Ry :5D 001: 5D -6.030036300 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.555819330 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13687.813182 0.000000 27384580.840691 27398268.653873 :RTO002: 2 9.100359 0.000000 199.004463 208.104822 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1092505 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6952542 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6444142 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.44892 0.99553 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6562294 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6965412 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6472294 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009707 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021177 :DIS : CHARGE DISTANCE ( 0.0021177 for atom 2 spin 1) 0.0015442 :BIG check (qbig,qrms,qtot) 0.706D-03 0.116D-02 0.154D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.83935 DISTAN 0.0008558 :CHARG: CLM CHARGE TOTAL 13.31329 DISTAN 0.0004400 :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.182D+01 :INFO : Number of Memory Steps 8 Skipping 38 :INFO : Reduction 0.9025 Expected 0.0352 Next 0.0316 All 0.9022 :INFO : Bounds 0.997D-01 0.200D+00 0.316D+01 0.997D-01 :DIRM : MEMORY 8/8 RESCALE 1.816 RED 0.903 PRED 0.035 NEXT 0.032 :INFO : DMIXM and Projections 0.997D-01 0.316D-01 :DIRP : |BROYD|= 0.309D-02 |PRATT|= 0.109D-02 ANGLE= 172.3 DEGREES :DIRB : |BROYD|= 0.394D-02 |PRATT|= 0.222D-02 ANGLE= 128.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6556819 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6968895 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6474286 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.872219 ------- NpN.scf0 -------- --------- :ITE068: 68. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.51729E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.90806E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3535451E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3535451E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2302961E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2302961E-02 :DEN : DENSITY INTEGRALS = -21372.457066 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.67238 -3.67238 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.05632 -3.67238 -1.38394 v5,v5c,v5x -5.05632 -3.67238 -1.38394 :VZERY:v0,v0c,v0x -0.88020 0.00000 -0.88020 v5,v5c,v5x -0.88020 0.00000 -0.88020 :VZERX:v0,v0c,v0x -0.88020 0.00000 -0.88020 v5,v5c,v5x -0.88020 0.00000 -0.88020 ------- NpN.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)= -2.3150 E(BOTTOM)= -2.689 E(TOP)= -1.941 LOCAL ORBITAL :E1_0001: E( 1)= -0.3020 E(BOTTOM)= -1.126 E(TOP)= 0.522 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7400 E(BOTTOM)= 0.740 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6650 E(BOTTOM)= 0.665 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0350 E(BOTTOM)= -0.666 E(TOP)= 0.596 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2788574 -0.3167184 -0.3167184 -0.3167184 -0.0891326 :EIG00006: 0.7622771 0.7622771 0.7622771 0.9676214 1.0923408 :EIG00011: 1.0923408 1.0923408 1.1189763 1.1189763 1.1189763 :EIG00016: 1.1471322 1.2386167 1.2386167 1.2386167 1.3202576 :EIG00021: 1.3202576 1.8638280 2.9643274 2.9643274 2.9643274 :EIG00026: 3.0185096 3.0185096 3.0185096 3.2919830 3.2919830 :EIG00031: 3.3623856 3.5641170 3.5641170 3.5641170 3.9893915 :EIG00036: 3.9893915 3.9893915 4.1341586 4.1341586 4.5129566 :EIG00041: 4.5129566 4.5129566 4.6184276 4.6184276 4.6184276 :EIG00046: 4.6683095 4.7904937 4.7904937 4.7904937 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2788574 -2.2788574 -0.7341297 -0.7341297 -0.1338126 -0.1338126 -0.1338126 -0.1338126 -0.0891326 -0.0891326 0.7556225 0.7556225 0.7665958 0.7665958 0.7665958 0.7665958 0.9608274 0.9608274 1.0800688 1.0800688 1.0800688 1.0800688 1.1100934 1.1100934 1.1140324 1.1140324 1.1158676 1.1158676 1.1158676 1.1158676 1.1471322 1.1471322 1.2382061 1.2382061 1.2382061 1.2382061 1.2601269 1.2601269 1.3223493 1.3223493 1.3223493 1.3223493 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.529200 0.784214 1.00000000 :BAN00013: 13 0.655267 0.821283 1.00000000 :BAN00014: 14 0.655267 0.821283 1.00000000 :BAN00015: 15 0.661598 0.899410 1.00000000 :BAN00016: 16 0.661598 0.899410 1.00000000 :BAN00017: 17 0.843300 1.004718 1.00000000 :BAN00018: 18 0.843300 1.004718 1.00000000 :BAN00019: 19 0.981575 1.080069 0.74156679 :BAN00020: 20 0.981575 1.080069 0.74156679 :BAN00021: 21 1.017948 1.080069 0.25843321 :BAN00022: 22 1.017948 1.080069 0.25843320 :BAN00023: 23 1.074422 1.110093 0.00000000 :BAN00024: 24 1.074422 1.110093 0.00000000 :BAN00025: 25 1.087365 1.125152 0.00000000 :BAN00026: 26 1.087365 1.125152 0.00000000 :BAN00027: 27 1.101347 1.150598 0.00000000 Energy to separate low and high energystates: 0.47920 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.52300 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.700285 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0372 5.3401 0.7795 3.5328 0.0000 0.0000 0.0000 0.3494 0.4590 0.0000 0.0000 0.0000 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: 1.9556 -2.2431 4.9971 -0.4073 0.0504 -0.0253 0.0195 0.0194 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: 0.0816 0.6844 0.3430 0.7565 0.7292 0.7794 3.5133 1.0138 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.645706 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7380 3.7451 0.1249 0.0281 0.0000 0.0000 0.0000 0.0723 0.0859 0.0000 0.0000 0.0000 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: 1.7008 -0.0448 0.1629 -0.2937 0.0381 -0.3582 0.0111 -0.4316 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: 0.0372 0.7629 3.5822 0.7403 0.0868 0.8995 0.0170 0.9037 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.455807 :SUM : SUM OF EIGENVALUES = 3.860434041 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.741543973 Ry :2S 001: 2S -1637.482470355 Ry :2PP001: 2P* -1579.105714644 Ry :2P 001: 2P -1282.165567412 Ry :3S 001: 3S -413.841571267 Ry :3PP001: 3P* -387.390746114 Ry :3P 001: 3P -318.776002074 Ry :3DD001: 3D* -277.219069099 Ry :3D 001: 3D -263.387601252 Ry :4S 001: 4S -105.162368146 Ry :4PP001: 4P* -93.228221822 Ry :4P 001: 4P -75.233046660 Ry :4DD001: 4D* -56.326655406 Ry :4D 001: 4D -53.030224357 Ry :5S 001: 5S -22.494311957 Ry :5PP001: 5P* -17.824739931 Ry :5P 001: 5P -13.494886872 Ry :4FF001: 4F* -28.164553261 Ry :4F 001: 4F -27.297281804 Ry :5DD001: 5D* -6.675201919 Ry :5D 001: 5D -6.030184491 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.555908888 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13687.863946 0.000000 27384580.797003 27398268.660949 :RTO002: 2 9.100273 0.000000 199.004373 208.104646 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1097941 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6977347 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6457060 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.45323 0.99549 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6556819 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6968895 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6474286 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008143 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012909 :DIS : CHARGE DISTANCE ( 0.0012909 for atom 2 spin 1) 0.0010526 :BIG check (qbig,qrms,qtot) 0.430D-03 0.763D-03 0.105D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.83504 DISTAN 0.0002567 :CHARG: CLM CHARGE TOTAL 13.31329 DISTAN 0.0002877 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.183D+01 :INFO : Number of Memory Steps 8 Skipping 39 :INFO : Reduction 0.5086 Expected 0.0316 Next 0.0747 All 0.5876 :INFO : Bounds 0.170D+00 0.200D+00 0.134D+01 0.170D+00 :DIRM : MEMORY 8/8 RESCALE 1.831 RED 0.509 PRED 0.032 NEXT 0.075 :INFO : DMIXM and Projections 0.170D+00 0.747D-01 :DIRP : |BROYD|= 0.523D-02 |PRATT|= 0.561D-03 ANGLE= 167.5 DEGREES :DIRB : |BROYD|= 0.716D-02 |PRATT|= 0.223D-02 ANGLE= 105.3 DEGREES MSEC1 MIXING SCHEME WITH 0.170 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6544805 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6977725 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6477470 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.867179 ------- NpN.scf0 -------- --------- :ITE069: 69. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.51692E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.90764E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3535414E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3535414E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2299747E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2299747E-02 :DEN : DENSITY INTEGRALS = -21372.448832 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.67023 -3.67023 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.05382 -3.67023 -1.38359 v5,v5c,v5x -5.05382 -3.67023 -1.38359 :VZERY:v0,v0c,v0x -0.88004 0.00000 -0.88004 v5,v5c,v5x -0.88004 0.00000 -0.88004 :VZERX:v0,v0c,v0x -0.88004 0.00000 -0.88004 v5,v5c,v5x -0.88004 0.00000 -0.88004 ------- NpN.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)= -2.3150 E(BOTTOM)= -2.689 E(TOP)= -1.941 LOCAL ORBITAL :E1_0001: E( 1)= -0.3020 E(BOTTOM)= -1.126 E(TOP)= 0.522 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7400 E(BOTTOM)= 0.740 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6650 E(BOTTOM)= 0.665 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0350 E(BOTTOM)= -0.666 E(TOP)= 0.596 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2790272 -0.3169395 -0.3169395 -0.3169395 -0.0894560 :EIG00006: 0.7619906 0.7619906 0.7619906 0.9674094 1.0920090 :EIG00011: 1.0920090 1.0920090 1.1188355 1.1188355 1.1188355 :EIG00016: 1.1467824 1.2384398 1.2384398 1.2384398 1.3199527 :EIG00021: 1.3199527 1.8634971 2.9639490 2.9639490 2.9639490 :EIG00026: 3.0181882 3.0181882 3.0181882 3.2916432 3.2916432 :EIG00031: 3.3620229 3.5637803 3.5637803 3.5637803 3.9890268 :EIG00036: 3.9890268 3.9890268 4.1338277 4.1338277 4.5126298 :EIG00041: 4.5126298 4.5126298 4.6180696 4.6180696 4.6180696 :EIG00046: 4.6679761 4.7901223 4.7901223 4.7901223 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2790272 -2.2790272 -0.7343300 -0.7343300 -0.1340442 -0.1340442 -0.1340442 -0.1340442 -0.0894560 -0.0894560 0.7553289 0.7553289 0.7663148 0.7663148 0.7663148 0.7663148 0.9606204 0.9606204 1.0797385 1.0797385 1.0797385 1.0797385 1.1097600 1.1097600 1.1138866 1.1138866 1.1157222 1.1157222 1.1157222 1.1157222 1.1467824 1.1467824 1.2380302 1.2380302 1.2380302 1.2380302 1.2599537 1.2599537 1.3220437 1.3220437 1.3220437 1.3220437 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.528859 0.783916 1.00000000 :BAN00013: 13 0.654941 0.820930 1.00000000 :BAN00014: 14 0.654941 0.820930 1.00000000 :BAN00015: 15 0.661271 0.899116 1.00000000 :BAN00016: 16 0.661271 0.899116 1.00000000 :BAN00017: 17 0.842957 1.004536 1.00000000 :BAN00018: 18 0.842957 1.004536 1.00000000 :BAN00019: 19 0.981329 1.079739 0.74152661 :BAN00020: 20 0.981329 1.079739 0.74152661 :BAN00021: 21 1.017769 1.079739 0.25847091 :BAN00022: 22 1.017769 1.079739 0.25847091 :BAN00023: 23 1.074248 1.109760 0.00000000 :BAN00024: 24 1.074248 1.109760 0.00000000 :BAN00025: 25 1.087204 1.124981 0.00000000 :BAN00026: 26 1.087204 1.124981 0.00000000 :BAN00027: 27 1.101190 1.150407 0.00000000 Energy to separate low and high energystates: 0.47886 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.52283 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.700314 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0372 5.3402 0.7803 3.5320 0.0000 0.0000 0.0000 0.3494 0.4597 0.0000 0.0000 0.0000 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: 1.9556 -2.2433 4.9970 -0.4075 0.0504 -0.0256 0.0195 0.0191 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: 0.0817 0.6849 0.3432 0.7564 0.7299 0.7788 3.5125 1.0137 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.648003 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7380 3.7473 0.1250 0.0281 0.0000 0.0000 0.0000 0.0723 0.0861 0.0000 0.0000 0.0000 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: 1.7008 -0.0451 0.1630 -0.2939 0.0381 -0.3584 0.0111 -0.4319 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: 0.0372 0.7633 3.5843 0.7403 0.0869 0.8984 0.0170 0.9034 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.460161 :SUM : SUM OF EIGENVALUES = 3.857452067 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.741587835 Ry :2S 001: 2S -1637.482501914 Ry :2PP001: 2P* -1579.105748774 Ry :2P 001: 2P -1282.165599073 Ry :3S 001: 3S -413.841594300 Ry :3PP001: 3P* -387.390769616 Ry :3P 001: 3P -318.776025227 Ry :3DD001: 3D* -277.219092350 Ry :3D 001: 3D -263.387624266 Ry :4S 001: 4S -105.162396818 Ry :4PP001: 4P* -93.228250501 Ry :4P 001: 4P -75.233076698 Ry :4DD001: 4D* -56.326685210 Ry :4D 001: 4D -53.030254532 Ry :5S 001: 5S -22.494356287 Ry :5PP001: 5P* -17.824786790 Ry :5P 001: 5P -13.494941777 Ry :4FF001: 4F* -28.164582116 Ry :4F 001: 4F -27.297310881 Ry :5DD001: 5D* -6.675268222 Ry :5D 001: 5D -6.030254528 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.556131975 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13687.742854 0.000000 27384580.745834 27398268.488688 :RTO002: 2 9.100145 0.000000 199.004363 208.104509 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1118219 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6977640 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6480029 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.45759 0.99544 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6544805 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6977725 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6477470 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001761 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001940 :DIS : CHARGE DISTANCE ( 0.0001940 for atom 2 spin 1) 0.0001851 :BIG check (qbig,qrms,qtot) 0.647D-04 0.131D-03 0.185D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.82772 DISTAN 0.0001462 :CHARG: CLM CHARGE TOTAL 13.31331 DISTAN 0.0000453 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.176D+01 :INFO : Number of Memory Steps 8 Skipping 40 :INFO : Reduction 0.4179 Expected 0.0747 Next 0.3661 All 0.2062 :INFO : Bounds 0.339D+00 0.200D+00 0.273D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.761 RED 0.418 PRED 0.075 NEXT 0.366 :INFO : DMIXM and Projections 0.200D+00 0.366D+00 :DIRP : |BROYD|= 0.696D-03 |PRATT|= 0.363D-03 ANGLE= 7.0 DEGREES :DIRB : |BROYD|= 0.116D-02 |PRATT|= 0.540D-03 ANGLE= 32.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6543285 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6978597 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6478118 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.865163 ------- NpN.scf0 -------- --------- :ITE070: 70. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.25399 9.25399 9.25399 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 198.11963 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.51687E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.90759E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3535661E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3535661E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2299599E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2299599E-02 :DEN : DENSITY INTEGRALS = -21372.443061 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.66994 -3.66994 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.05349 -3.66994 -1.38355 v5,v5c,v5x -5.05349 -3.66994 -1.38355 :VZERY:v0,v0c,v0x -0.88002 0.00000 -0.88002 v5,v5c,v5x -0.88002 0.00000 -0.88002 :VZERX:v0,v0c,v0x -0.88002 0.00000 -0.88002 v5,v5c,v5x -0.88002 0.00000 -0.88002 ------- NpN.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)= -2.3150 E(BOTTOM)= -2.689 E(TOP)= -1.941 LOCAL ORBITAL :E1_0001: E( 1)= -0.3020 E(BOTTOM)= -1.126 E(TOP)= 0.522 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7400 E(BOTTOM)= 0.740 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6650 E(BOTTOM)= 0.665 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0350 E(BOTTOM)= -0.666 E(TOP)= 0.596 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2790767 -0.3169876 -0.3169876 -0.3169876 -0.0894943 :EIG00006: 0.7619491 0.7619491 0.7619491 0.9673569 1.0919597 :EIG00011: 1.0919597 1.0919597 1.1187821 1.1187821 1.1187821 :EIG00016: 1.1467353 1.2383908 1.2383908 1.2383908 1.3199057 :EIG00021: 1.3199057 1.8634398 2.9638944 2.9638944 2.9638944 :EIG00026: 3.0181387 3.0181387 3.0181387 3.2915933 3.2915933 :EIG00031: 3.3619732 3.5637289 3.5637289 3.5637289 3.9889713 :EIG00036: 3.9889713 3.9889713 4.1337791 4.1337791 4.5125821 :EIG00041: 4.5125821 4.5125821 4.6180158 4.6180158 4.6180158 :EIG00046: 4.6679259 4.7900717 4.7900717 4.7900717 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NpN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.2790767 -2.2790767 -0.7343785 -0.7343785 -0.1340921 -0.1340921 -0.1340921 -0.1340921 -0.0894943 -0.0894943 0.7552881 0.7552881 0.7662727 0.7662727 0.7662727 0.7662727 0.9605678 0.9605678 1.0796892 1.0796892 1.0796892 1.0796892 1.1097106 1.1097106 1.1138332 1.1138332 1.1156691 1.1156691 1.1156691 1.1156691 1.1467353 1.1467353 1.2379811 1.2379811 1.2379811 1.2379811 1.2599045 1.2599045 1.3219967 1.3219967 1.3219967 1.3219967 ******************************************************** ------- NpN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.528814 0.783875 1.00000000 :BAN00013: 13 0.654900 0.820880 1.00000000 :BAN00014: 14 0.654900 0.820880 1.00000000 :BAN00015: 15 0.661231 0.899075 1.00000000 :BAN00016: 16 0.661231 0.899075 1.00000000 :BAN00017: 17 0.842907 1.004483 1.00000000 :BAN00018: 18 0.842907 1.004483 1.00000000 :BAN00019: 19 0.981278 1.079689 0.74152805 :BAN00020: 20 0.981278 1.079689 0.74152805 :BAN00021: 21 1.017716 1.079689 0.25847195 :BAN00022: 22 1.017716 1.079689 0.25847195 :BAN00023: 23 1.074196 1.109711 0.00000000 :BAN00024: 24 1.074196 1.109711 0.00000000 :BAN00025: 25 1.087151 1.124929 0.00000000 :BAN00026: 26 1.087151 1.124929 0.00000000 :BAN00027: 27 1.101137 1.150356 0.00000000 Energy to separate low and high energystates: 0.47881 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.52277 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.03183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.700825 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0372 5.3402 0.7802 3.5325 0.0000 0.0000 0.0000 0.3494 0.4597 0.0000 0.0000 0.0000 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: 1.9556 -2.2433 4.9970 -0.4076 0.0504 -0.0256 0.0195 0.0191 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: 0.0817 0.6847 0.3433 0.7561 0.7299 0.7787 3.5130 1.0136 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.648578 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7380 3.7478 0.1250 0.0281 0.0000 0.0000 0.0000 0.0723 0.0860 0.0000 0.0000 0.0000 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: 1.7008 -0.0451 0.1630 -0.2940 0.0381 -0.3584 0.0111 -0.4319 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: 0.0372 0.7632 3.5849 0.7403 0.0869 0.8982 0.0170 0.9032 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.461306 :SUM : SUM OF EIGENVALUES = 3.857723303 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpN.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.741641477 Ry :2S 001: 2S -1637.482558289 Ry :2PP001: 2P* -1579.105804371 Ry :2P 001: 2P -1282.165655418 Ry :3S 001: 3S -413.841655811 Ry :3PP001: 3P* -387.390830765 Ry :3P 001: 3P -318.776086955 Ry :3DD001: 3D* -277.219153336 Ry :3D 001: 3D -263.387685482 Ry :4S 001: 4S -105.162460562 Ry :4PP001: 4P* -93.228314191 Ry :4P 001: 4P -75.233140677 Ry :4DD001: 4D* -56.326749115 Ry :4D 001: 4D -53.030318525 Ry :5S 001: 5S -22.494420161 Ry :5PP001: 5P* -17.824850226 Ry :5P 001: 5P -13.495003830 Ry :4FF001: 4F* -28.164646270 Ry :4F 001: 4F -27.297375069 Ry :5DD001: 5D* -6.675328330 Ry :5D 001: 5D -6.030314031 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.556152361 Ry ------- NpN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13687.818354 0.000000 27384580.736444 27398268.554799 :RTO002: 2 9.100117 0.000000 199.004331 208.104448 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1118805 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6982749 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6485783 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.45873 0.99543 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6543285 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6978597 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.6478118 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003446 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005730 :DIS : CHARGE DISTANCE ( 0.0005730 for atom 2 spin 1) 0.0004588 :BIG check (qbig,qrms,qtot) 0.191D-03 0.334D-03 0.459D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.82674 DISTAN 0.0003082 :CHARG: CLM CHARGE TOTAL 13.31331 DISTAN 0.0001266 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.176D+01 :INFO : Number of Memory Steps 8 Skipping 41 :INFO : Reduction 2.4744 Expected 0.3661 Next 0.0819 All 2.5077 :INFO : Bounds 0.100D+00 0.200D+00 0.122D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 1.762 RED 2.474 PRED 0.366 NEXT 0.082 :INFO : DMIXM and Projections 0.100D+00 0.819D-01 :DIRP : |BROYD|= 0.385D-02 |PRATT|= 0.382D-03 ANGLE= 173.4 DEGREES :DIRB : |BROYD|= 0.531D-02 |PRATT|= 0.678D-03 ANGLE= 132.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6552153 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6972502 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.6475345 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57851.863971