------- PuN.scf0 -------- --------- :ITE024: 24. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.58232E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.95707E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3566570E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3566570E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2229993E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2229993E-02 :DEN : DENSITY INTEGRALS = -21925.928994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.04712 -4.04712 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.48619 -4.04712 -1.43907 v5,v5c,v5x -5.48619 -4.04712 -1.43907 :VZERY:v0,v0c,v0x -0.90481 0.00000 -0.90481 v5,v5c,v5x -0.90481 0.00000 -0.90481 :VZERX:v0,v0c,v0x -0.90481 0.00000 -0.90481 v5,v5c,v5x -0.90481 0.00000 -0.90481 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4720 E(BOTTOM)= -2.798 E(TOP)= -2.146 LOCAL ORBITAL :E1_0001: E( 1)= -0.3730 E(BOTTOM)= -1.138 E(TOP)= 0.392 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7000 E(BOTTOM)= 0.700 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6800 E(BOTTOM)= 0.680 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)= -0.0390 E(BOTTOM)= -0.646 E(TOP)= 0.568 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4343552 -0.3708947 -0.3708947 -0.3708947 -0.0925749 :EIG00006: 0.7517514 0.7517514 0.7517514 0.9238597 1.0284549 :EIG00011: 1.0284549 1.0284549 1.1257117 1.1257117 1.1257117 :EIG00016: 1.1529117 1.1529117 1.1529117 1.1555768 1.3360056 :EIG00021: 1.3360056 1.8610198 2.9718701 2.9718701 2.9718701 :EIG00026: 3.0123688 3.0123688 3.0123688 3.3217590 3.3217590 :EIG00031: 3.3732660 3.5127552 3.5127552 3.5127552 3.9958591 :EIG00036: 3.9958591 3.9958591 4.1101903 4.1101903 4.5691603 :EIG00041: 4.5691603 4.5691603 4.6301795 4.6301795 4.6301795 :EIG00046: 4.6350002 4.8406943 4.8406943 4.8406943 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.4343552 -2.4343552 -0.8182056 -0.8182056 -0.1745878 -0.1745878 -0.1745878 -0.1745878 -0.0925749 -0.0925749 0.7494915 0.7494915 0.7522221 0.7522221 0.7522221 0.7522221 0.9101330 0.9101330 1.0258090 1.0258090 1.0258090 1.0258090 1.0290329 1.0290329 1.1125101 1.1125101 1.1125101 1.1125101 1.1442497 1.1442497 1.1535789 1.1535789 1.1535789 1.1535789 1.1555768 1.1555768 1.1758697 1.1758697 1.3385134 1.3385134 1.3385134 1.3385134 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.544951 0.772600 1.00000000 :BAN00013: 13 0.669396 0.810577 1.00000000 :BAN00014: 14 0.669396 0.810577 1.00000000 :BAN00015: 15 0.675264 0.883257 1.00000000 :BAN00016: 16 0.675264 0.883257 1.00000000 :BAN00017: 17 0.863659 0.933929 1.00000000 :BAN00018: 18 0.863659 0.933929 1.00000000 :BAN00019: 19 0.934361 1.025809 0.85108742 :BAN00020: 20 0.934361 1.025809 0.85108742 :BAN00021: 21 0.944278 1.025809 0.64891258 :BAN00022: 22 0.944278 1.025809 0.64891258 :BAN00023: 23 1.008259 1.029033 0.00000000 :BAN00024: 24 1.008259 1.029033 0.00000000 :BAN00025: 25 1.016882 1.112510 0.00000000 :BAN00026: 26 1.016882 1.112510 0.00000000 :BAN00027: 27 1.024822 1.112510 0.00000000 Energy to separate low and high energystates: 0.49495 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.45177 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.780246 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0480 5.4151 0.6012 4.7062 0.0000 0.0000 0.0000 0.3384 0.2806 0.0000 0.0000 0.0000 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: 1.9666 -2.4028 5.1192 -0.4530 0.0453 -0.0291 0.0181 0.0068 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: 0.0814 0.7062 0.2960 0.7471 0.5558 0.7430 4.6881 0.9500 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.637367 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7479 3.7666 0.0886 0.0247 0.0000 0.0000 0.0000 0.0673 0.0464 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7155 -0.0443 0.1382 -0.3235 0.0341 -0.3897 0.0105 -0.4539 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: 0.0324 0.7535 3.6284 0.7279 0.0545 0.8739 0.0142 0.8743 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.051253 :SUM : SUM OF EIGENVALUES = 3.329535636 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.569548213 Ry :2S 001: 2S -1688.127083377 Ry :2PP001: 2P* -1628.446785404 Ry :2P 001: 2P -1315.134078611 Ry :3S 001: 3S -428.235352908 Ry :3PP001: 3P* -401.200137649 Ry :3P 001: 3P -328.595841778 Ry :3DD001: 3D* -286.322489950 Ry :3D 001: 3D -271.779075405 Ry :4S 001: 4S -109.632062562 Ry :4PP001: 4P* -97.396940184 Ry :4P 001: 4P -78.252124776 Ry :4DD001: 4D* -58.933033982 Ry :4D 001: 4D -55.439009790 Ry :5S 001: 5S -23.693565418 Ry :5PP001: 5P* -18.865739913 Ry :5P 001: 5P -14.194687605 Ry :4FF001: 4F* -30.016411347 Ry :4F 001: 4F -29.088576909 Ry :5DD001: 5D* -7.146640360 Ry :5D 001: 5D -6.448641805 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.610441867 Ry :WARNING: K-list has changed ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4448.963092 0.000000 8694563.853079 8699012.816171 :RTO002: 2 9.264891 0.000000 199.024385 208.289276 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.6336145 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.7784530 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6373669 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.04943 0.99951 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8546839 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.6450299 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5002862 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2069964 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1142752 :DIS : CHARGE DISTANCE ( 0.2069964 for atom 1 spin 1) 0.1606358 :BIG check (qbig,qrms,qtot) 0.690D-01 0.118D+00 0.161D+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 11.19401 DISTAN 0.0149472 :CHARG: CLM CHARGE TOTAL 16.56275 DISTAN 0.0477153 :REDuction and DMIX in Broyd: 0.8252 0.1650 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8479213 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.6483655 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5037132 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59477.277807 ------- PuN.scf0 -------- --------- :ITE025: 25. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.58152E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.95662E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3574779E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3574779E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2254950E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2254950E-02 :DEN : DENSITY INTEGRALS = -21926.453693 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.04155 -4.04155 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.48083 -4.04155 -1.43928 v5,v5c,v5x -5.48083 -4.04155 -1.43928 :VZERY:v0,v0c,v0x -0.90441 0.00000 -0.90441 v5,v5c,v5x -0.90441 0.00000 -0.90441 :VZERX:v0,v0c,v0x -0.90441 0.00000 -0.90441 v5,v5c,v5x -0.90441 0.00000 -0.90441 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4700 E(BOTTOM)= -2.796 E(TOP)= -2.144 LOCAL ORBITAL :E1_0001: E( 1)= -0.3710 E(BOTTOM)= -1.136 E(TOP)= 0.394 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7000 E(BOTTOM)= 0.700 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6800 E(BOTTOM)= 0.680 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)= -0.644 E(TOP)= 0.570 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4322964 -0.3696274 -0.3696274 -0.3696274 -0.0915102 :EIG00006: 0.7532254 0.7532254 0.7532254 0.9258333 1.0312631 :EIG00011: 1.0312631 1.0312631 1.1255926 1.1255926 1.1255926 :EIG00016: 1.1556445 1.1556445 1.1556445 1.1557116 1.3363133 :EIG00021: 1.3363133 1.8611752 2.9721896 2.9721896 2.9721896 :EIG00026: 3.0127055 3.0127055 3.0127055 3.3216351 3.3216351 :EIG00031: 3.3731622 3.5138090 3.5138090 3.5138090 3.9961982 :EIG00036: 3.9961982 3.9961982 4.1110917 4.1110917 4.5691208 :EIG00041: 4.5691208 4.5691208 4.6301782 4.6301782 4.6301782 :EIG00046: 4.6355257 4.8405673 4.8405673 4.8405673 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.4322964 -2.4322964 -0.8166560 -0.8166560 -0.1734558 -0.1734558 -0.1734558 -0.1734558 -0.0915102 -0.0915102 0.7508867 0.7508867 0.7537673 0.7537673 0.7537673 0.7537673 0.9122578 0.9122578 1.0285847 1.0285847 1.0285847 1.0285847 1.0317012 1.0317012 1.1124140 1.1124140 1.1124140 1.1124140 1.1441113 1.1441113 1.1557116 1.1557116 1.1562967 1.1562967 1.1562967 1.1562967 1.1786150 1.1786150 1.3388096 1.3388096 1.3388096 1.3388096 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.545316 0.773894 1.00000000 :BAN00013: 13 0.670207 0.812286 1.00000000 :BAN00014: 14 0.670207 0.812286 1.00000000 :BAN00015: 15 0.676093 0.884685 1.00000000 :BAN00016: 16 0.676093 0.884685 1.00000000 :BAN00017: 17 0.865016 0.936400 1.00000000 :BAN00018: 18 0.865016 0.936400 1.00000000 :BAN00019: 19 0.936983 1.028585 0.84959432 :BAN00020: 20 0.936983 1.028585 0.84959432 :BAN00021: 21 0.946950 1.028585 0.65040568 :BAN00022: 22 0.946950 1.028585 0.65040568 :BAN00023: 23 1.010625 1.031701 0.00000000 :BAN00024: 24 1.010625 1.031701 0.00000000 :BAN00025: 25 1.019337 1.112414 0.00000000 :BAN00026: 26 1.019337 1.112414 0.00000000 :BAN00027: 27 1.027361 1.113029 0.00000000 Energy to separate low and high energystates: 0.49532 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.45419 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.783178 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0481 5.4145 0.6049 4.7060 0.0000 0.0000 0.0000 0.3390 0.2838 0.0000 0.0000 0.0000 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: 1.9665 -2.4006 5.1177 -0.4518 0.0454 -0.0279 0.0181 0.0082 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 0.6972 0.2967 0.7419 0.5595 0.7468 4.6879 0.9522 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.631042 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7475 3.7598 0.0894 0.0248 0.0000 0.0000 0.0000 0.0675 0.0472 0.0000 0.0000 0.0000 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: 1.7150 -0.0431 0.1384 -0.3225 0.0342 -0.3886 0.0105 -0.4529 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: 0.0325 0.7555 3.6213 0.7302 0.0552 0.8749 0.0143 0.8738 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.059101 :SUM : SUM OF EIGENVALUES = 3.404549385 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.562257582 Ry :2S 001: 2S -1688.119800477 Ry :2PP001: 2P* -1628.439500500 Ry :2P 001: 2P -1315.126796556 Ry :3S 001: 3S -428.228226018 Ry :3PP001: 3P* -401.192986674 Ry :3P 001: 3P -328.588755345 Ry :3DD001: 3D* -286.315332644 Ry :3D 001: 3D -271.771933605 Ry :4S 001: 4S -109.625658105 Ry :4PP001: 4P* -97.390527359 Ry :4P 001: 4P -78.245858511 Ry :4DD001: 4D* -58.926747200 Ry :4D 001: 4D -55.432764729 Ry :5S 001: 5S -23.688345395 Ry :5PP001: 5P* -18.860617227 Ry :5P 001: 5P -14.189888270 Ry :4FF001: 4F* -30.010089836 Ry :4F 001: 4F -29.082276880 Ry :5DD001: 5D* -7.142197882 Ry :5D 001: 5D -6.444318594 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.606383576 Ry ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4447.387080 0.000000 8694561.989772 8699009.376852 :RTO002: 2 9.256163 0.000000 199.022101 208.278264 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.6448554 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.7813813 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6310418 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.05728 0.99943 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8479213 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.6483655 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5037132 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1956617 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1052379 :DIS : CHARGE DISTANCE ( 0.1956617 for atom 1 spin 1) 0.1504498 :BIG check (qbig,qrms,qtot) 0.652D-01 0.111D+00 0.150D+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 11.18880 DISTAN 0.0156428 :CHARG: CLM CHARGE TOTAL 16.56290 DISTAN 0.0448381 :REDuction and DMIX in Broyd: 0.8402 0.1680 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9946 Expected 1.0000 Next 0.6263 All 0.9448 :INFO : Bounds 0.265D-01 0.200D+00 0.160D+00 0.265D-01 :DIRM : MEMORY 1/8 RESCALE 4.350 RED 0.995 PRED 1.000 NEXT 0.626 :INFO : DMIXM and Projections 0.265D-01 0.626D+00 :DIRP : |BROYD|= 0.140D+00 |PRATT|= 0.127D-01 ANGLE= 0.3 DEGREES :DIRB : |BROYD|= 0.591D+00 |PRATT|= 0.539D-01 ANGLE= 0.1 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7723096 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.6870712 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5406193 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59477.232911 ------- PuN.scf0 -------- --------- :ITE026: 26. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57224E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.95096E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3661225E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3661225E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2547821E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2547821E-02 :DEN : DENSITY INTEGRALS = -21932.156115 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97745 -3.97745 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.41865 -3.97745 -1.44120 v5,v5c,v5x -5.41865 -3.97745 -1.44120 :VZERY:v0,v0c,v0x -0.89979 0.00000 -0.89979 v5,v5c,v5x -0.89979 0.00000 -0.89979 :VZERX:v0,v0c,v0x -0.89979 0.00000 -0.89979 v5,v5c,v5x -0.89979 0.00000 -0.89979 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4475 E(BOTTOM)= -2.777 E(TOP)= -2.118 LOCAL ORBITAL :E1_0001: E( 1)= -0.3550 E(BOTTOM)= -1.126 E(TOP)= 0.416 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7250 E(BOTTOM)= 0.725 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6850 E(BOTTOM)= 0.685 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.0230 E(BOTTOM)= -0.634 E(TOP)= 0.588 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4097683 -0.3558890 -0.3558890 -0.3558890 -0.0810639 :EIG00006: 0.7683207 0.7683207 0.7683207 0.9469168 1.0618281 :EIG00011: 1.0618281 1.0618281 1.1238867 1.1238867 1.1238867 :EIG00016: 1.1565834 1.1849836 1.1849836 1.1849836 1.3392739 :EIG00021: 1.3392739 1.8618579 2.9734618 2.9734618 2.9734618 :EIG00026: 3.0157863 3.0157863 3.0157863 3.3198194 3.3198194 :EIG00031: 3.3715696 3.5242905 3.5242905 3.5242905 3.9953417 :EIG00036: 3.9953417 3.9953417 4.1200065 4.1200065 4.5682796 :EIG00041: 4.5682796 4.5682796 4.6295039 4.6295039 4.6295039 :EIG00046: 4.6407161 4.8385706 4.8385706 4.8385706 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.4097683 -2.4097683 -0.7997624 -0.7997624 -0.1612277 -0.1612277 -0.1612277 -0.1612277 -0.0810639 -0.0810639 0.7650901 0.7650901 0.7696474 0.7696474 0.7696474 0.7696474 0.9348770 0.9348770 1.0587277 1.0587277 1.0587277 1.0587277 1.0608185 1.0608185 1.1109553 1.1109553 1.1109553 1.1109553 1.1421924 1.1421924 1.1565834 1.1565834 1.1855088 1.1855088 1.1855088 1.1855088 1.2082007 1.2082007 1.3416474 1.3416474 1.3416474 1.3416474 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.548376 0.786962 1.00000000 :BAN00013: 13 0.677986 0.829969 1.00000000 :BAN00014: 14 0.677986 0.829969 1.00000000 :BAN00015: 15 0.684064 0.897100 1.00000000 :BAN00016: 16 0.684064 0.897100 1.00000000 :BAN00017: 17 0.876393 0.962922 1.00000000 :BAN00018: 18 0.876393 0.962922 1.00000000 :BAN00019: 19 0.964982 1.058728 0.83674463 :BAN00020: 20 0.964982 1.058728 0.83674463 :BAN00021: 21 0.976088 1.058728 0.66325537 :BAN00022: 22 0.976088 1.058728 0.66325537 :BAN00023: 23 1.036292 1.060819 0.00000000 :BAN00024: 24 1.036292 1.060819 0.00000000 :BAN00025: 25 1.046024 1.113861 0.00000000 :BAN00026: 26 1.046024 1.113861 0.00000000 :BAN00027: 27 1.055427 1.131633 0.00000000 Energy to separate low and high energystates: 0.49838 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.48075 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.715424 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0486 5.4043 0.6289 4.6240 0.0000 0.0000 0.0000 0.3432 0.3045 0.0000 0.0000 0.0000 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: 1.9659 -2.3772 5.1015 -0.4394 0.0466 -0.0157 0.0182 0.0224 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: 0.0827 0.6959 0.3027 0.7582 0.5823 0.7600 4.6058 0.9751 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.549889 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7426 3.6773 0.0945 0.0257 0.0000 0.0000 0.0000 0.0690 0.0522 0.0000 0.0000 0.0000 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: 1.7092 -0.0313 0.1410 -0.3110 0.0347 -0.3768 0.0106 -0.4426 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: 0.0334 0.7655 3.5363 0.7411 0.0597 0.8946 0.0151 0.8947 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.995394 :SUM : SUM OF EIGENVALUES = 3.933635077 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.483458044 Ry :2S 001: 2S -1688.040965485 Ry :2PP001: 2P* -1628.360673661 Ry :2P 001: 2P -1315.047970802 Ry :3S 001: 3S -428.150874915 Ry :3PP001: 3P* -401.115392423 Ry :3P 001: 3P -328.511825746 Ry :3DD001: 3D* -286.237674472 Ry :3D 001: 3D -271.694432195 Ry :4S 001: 4S -109.555904607 Ry :4PP001: 4P* -97.320686911 Ry :4P 001: 4P -78.177566523 Ry :4DD001: 4D* -58.858239331 Ry :4D 001: 4D -55.364697727 Ry :5S 001: 5S -23.631190052 Ry :5PP001: 5P* -18.804514394 Ry :5P 001: 5P -14.137282316 Ry :4FF001: 4F* -29.941205622 Ry :4F 001: 4F -29.013619943 Ry :5DD001: 5D* -7.093481868 Ry :5D 001: 5D -6.396902681 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.564506342 Ry ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4428.948623 0.000000 8694542.287425 8698971.236048 :RTO002: 2 9.162784 0.000000 198.998497 208.161281 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7300550 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.7135784 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5498891 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99352 1.00006 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7723096 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.6870712 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5406193 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0386889 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0208251 :DIS : CHARGE DISTANCE ( 0.0386889 for atom 1 spin 1) 0.0297570 :BIG check (qbig,qrms,qtot) 0.129D-01 0.220D-01 0.298D-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 11.11900 DISTAN 0.0071096 :CHARG: CLM CHARGE TOTAL 16.56453 DISTAN 0.0097243 :REDuction and DMIX in Broyd: 1.0422 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.3561 Expected 0.6263 Next 0.9770 All 0.2312 :INFO : Bounds 0.529D-01 0.200D+00 0.102D+00 0.529D-01 :DIRM : MEMORY 2/8 RESCALE 3.674 RED 0.356 PRED 0.626 NEXT 0.977 :INFO : DMIXM and Projections 0.529D-01 0.977D+00 :DIRP : |BROYD|= 0.100D-01 |PRATT|= 0.975D-02 ANGLE= 36.6 DEGREES :DIRB : |BROYD|= 0.456D-01 |PRATT|= 0.247D-01 ANGLE= 35.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7665973 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.6904869 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5429159 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59477.027367 ------- PuN.scf0 -------- --------- :ITE027: 27. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57198E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.95098E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3662672E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3662672E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2586279E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2586279E-02 :DEN : DENSITY INTEGRALS = -21932.476359 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97423 -3.97423 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.41615 -3.97423 -1.44191 v5,v5c,v5x -5.41615 -3.97423 -1.44191 :VZERY:v0,v0c,v0x -0.89954 0.00000 -0.89954 v5,v5c,v5x -0.89954 0.00000 -0.89954 :VZERX:v0,v0c,v0x -0.89954 0.00000 -0.89954 v5,v5c,v5x -0.89954 0.00000 -0.89954 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4450 E(BOTTOM)= -2.775 E(TOP)= -2.115 LOCAL ORBITAL :E1_0001: E( 1)= -0.3540 E(BOTTOM)= -1.126 E(TOP)= 0.418 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7300 E(BOTTOM)= 0.730 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)= -0.0220 E(BOTTOM)= -0.634 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4077574 -0.3544975 -0.3544975 -0.3544975 -0.0804182 :EIG00006: 0.7694105 0.7694105 0.7694105 0.9486545 1.0642965 :EIG00011: 1.0642965 1.0642965 1.1240955 1.1240955 1.1240955 :EIG00016: 1.1567946 1.1871919 1.1871919 1.1871919 1.3398610 :EIG00021: 1.3398610 1.8621023 2.9735508 2.9735508 2.9735508 :EIG00026: 3.0162875 3.0162875 3.0162875 3.3200734 3.3200734 :EIG00031: 3.3717454 3.5251287 3.5251287 3.5251287 3.9950735 :EIG00036: 3.9950735 3.9950735 4.1209186 4.1209186 4.5686138 :EIG00041: 4.5686138 4.5686138 4.6298277 4.6298277 4.6298277 :EIG00046: 4.6412526 4.8387154 4.8387154 4.8387154 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.4077574 -2.4077574 -0.7981386 -0.7981386 -0.1599490 -0.1599490 -0.1599490 -0.1599490 -0.0804182 -0.0804182 0.7660940 0.7660940 0.7708104 0.7708104 0.7708104 0.7708104 0.9367130 0.9367130 1.0611356 1.0611356 1.0611356 1.0611356 1.0631892 1.0631892 1.1111843 1.1111843 1.1111843 1.1111843 1.1423838 1.1423838 1.1567946 1.1567946 1.1877184 1.1877184 1.1877184 1.1877184 1.2104629 1.2104629 1.3422247 1.3422247 1.3422247 1.3422247 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.548698 0.787860 1.00000000 :BAN00013: 13 0.678544 0.831257 1.00000000 :BAN00014: 14 0.678544 0.831257 1.00000000 :BAN00015: 15 0.684626 0.897804 1.00000000 :BAN00016: 16 0.684626 0.897804 1.00000000 :BAN00017: 17 0.876705 0.965067 1.00000000 :BAN00018: 18 0.876705 0.965067 1.00000000 :BAN00019: 19 0.967121 1.061136 0.83591799 :BAN00020: 20 0.967121 1.061136 0.83591799 :BAN00021: 21 0.978485 1.061136 0.66408201 :BAN00022: 22 0.978485 1.061136 0.66408201 :BAN00023: 23 1.038419 1.063189 0.00000000 :BAN00024: 24 1.038419 1.063189 0.00000000 :BAN00025: 25 1.048263 1.114567 0.00000000 :BAN00026: 26 1.048263 1.114567 0.00000000 :BAN00027: 27 1.057780 1.132882 0.00000000 Energy to separate low and high energystates: 0.49870 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.48296 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.710851 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0486 5.4032 0.6294 4.6201 0.0000 0.0000 0.0000 0.3432 0.3051 0.0000 0.0000 0.0000 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: 1.9659 -2.3752 5.1002 -0.4382 0.0467 -0.0149 0.0182 0.0233 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: 0.0827 0.6976 0.3030 0.7639 0.5827 0.7592 4.6019 0.9770 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.545833 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7425 3.6731 0.0947 0.0258 0.0000 0.0000 0.0000 0.0691 0.0524 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7090 -0.0306 0.1413 -0.3098 0.0348 -0.3755 0.0106 -0.4414 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: 0.0335 0.7660 3.5318 0.7419 0.0599 0.8947 0.0152 0.8968 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.990549 :SUM : SUM OF EIGENVALUES = 3.979648653 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.480395637 Ry :2S 001: 2S -1688.037641956 Ry :2PP001: 2P* -1628.357416390 Ry :2P 001: 2P -1315.044647956 Ry :3S 001: 3S -428.147157730 Ry :3PP001: 3P* -401.111703820 Ry :3P 001: 3P -328.508090296 Ry :3DD001: 3D* -286.233993849 Ry :3D 001: 3D -271.690733614 Ry :4S 001: 4S -109.552019898 Ry :4PP001: 4P* -97.316806425 Ry :4P 001: 4P -78.173666914 Ry :4DD001: 4D* -58.854344341 Ry :4D 001: 4D -55.360796916 Ry :5S 001: 5S -23.627315536 Ry :5PP001: 5P* -18.800674933 Ry :5P 001: 5P -14.133561135 Ry :4FF001: 4F* -29.937291250 Ry :4F 001: 4F -29.009703372 Ry :5DD001: 5D* -7.089940322 Ry :5D 001: 5D -6.393421720 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.563120329 Ry ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4427.629820 0.000000 8694542.540959 8698970.170779 :RTO002: 2 9.159473 0.000000 198.998670 208.158144 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7338397 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.7090018 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5458332 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.98867 1.00011 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7665973 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.6904869 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5429159 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0307308 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0205303 :DIS : CHARGE DISTANCE ( 0.0307308 for atom 1 spin 1) 0.0256306 :BIG check (qbig,qrms,qtot) 0.102D-01 0.185D-01 0.256D-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 11.11902 DISTAN 0.0075737 :CHARG: CLM CHARGE TOTAL 16.56456 DISTAN 0.0087015 :REDuction and DMIX in Broyd: 1.0500 0.2000 :INFO : Dynamic rescale 0.333D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.9837 Expected 0.9770 Next 0.3090 All 0.9190 :INFO : Bounds 0.576D-01 0.200D+00 0.324D+00 0.576D-01 :DIRM : MEMORY 3/8 RESCALE 3.329 RED 0.984 PRED 0.977 NEXT 0.309 :INFO : DMIXM and Projections 0.576D-01 0.309D+00 :DIRP : |BROYD|= 0.118D+00 |PRATT|= 0.102D-01 ANGLE= 6.7 DEGREES :DIRB : |BROYD|= 0.324D+00 |PRATT|= 0.244D-01 ANGLE= 10.0 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7430990 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.7086301 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5482709 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59477.009283 ------- PuN.scf0 -------- --------- :ITE028: 28. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57504E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.95533E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3618844E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3618844E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2895770E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2895770E-02 :DEN : DENSITY INTEGRALS = -21932.868726 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97638 -3.97638 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.42654 -3.97638 -1.45016 v5,v5c,v5x -5.42654 -3.97638 -1.45016 :VZERY:v0,v0c,v0x -0.89943 0.00000 -0.89943 v5,v5c,v5x -0.89943 0.00000 -0.89943 :VZERX:v0,v0c,v0x -0.89943 0.00000 -0.89943 v5,v5c,v5x -0.89943 0.00000 -0.89943 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4340 E(BOTTOM)= -2.765 E(TOP)= -2.103 LOCAL ORBITAL :E1_0001: E( 1)= -0.3440 E(BOTTOM)= -1.116 E(TOP)= 0.428 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)= 0.6900 E(BOTTOM)= 0.690 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)= -0.0210 E(BOTTOM)= -0.632 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3964426 -0.3453664 -0.3453664 -0.3453664 -0.0785977 :EIG00006: 0.7738953 0.7738953 0.7738953 0.9576779 1.0764412 :EIG00011: 1.0764412 1.0764412 1.1281648 1.1281648 1.1281648 :EIG00016: 1.1592167 1.1969803 1.1969803 1.1969803 1.3457520 :EIG00021: 1.3457520 1.8665993 2.9765308 2.9765308 2.9765308 :EIG00026: 3.0207862 3.0207862 3.0207862 3.3246720 3.3246720 :EIG00031: 3.3754125 3.5298620 3.5298620 3.5298620 3.9985748 :EIG00036: 3.9985748 3.9985748 4.1266912 4.1266912 4.5737395 :EIG00041: 4.5737395 4.5737395 4.6343259 4.6343259 4.6343259 :EIG00046: 4.6450880 4.8421895 4.8421895 4.8421895 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.3964426 -2.3964426 -0.7881044 -0.7881044 -0.1512771 -0.1512771 -0.1512771 -0.1512771 -0.0785977 -0.0785977 0.7700505 0.7700505 0.7757463 0.7757463 0.7757463 0.7757463 0.9461179 0.9461179 1.0728367 1.0728367 1.0728367 1.0728367 1.0749592 1.0749592 1.1153470 1.1153470 1.1153470 1.1153470 1.1463740 1.1463740 1.1592167 1.1592167 1.1975760 1.1975760 1.1975760 1.1975760 1.2206529 1.2206529 1.3480685 1.3480685 1.3480685 1.3480685 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.551204 0.791213 1.00000000 :BAN00013: 13 0.680985 0.836641 1.00000000 :BAN00014: 14 0.680985 0.836641 1.00000000 :BAN00015: 15 0.686993 0.902383 1.00000000 :BAN00016: 16 0.686993 0.902383 1.00000000 :BAN00017: 17 0.881059 0.976144 1.00000000 :BAN00018: 18 0.881059 0.976144 1.00000000 :BAN00019: 19 0.976705 1.072837 0.83235080 :BAN00020: 20 0.976705 1.072837 0.83235080 :BAN00021: 21 0.990024 1.072837 0.66764920 :BAN00022: 22 0.990024 1.072837 0.66764920 :BAN00023: 23 1.049278 1.074959 0.00000000 :BAN00024: 24 1.049278 1.074959 0.00000000 :BAN00025: 25 1.059895 1.120385 0.00000000 :BAN00026: 26 1.059895 1.120385 0.00000000 :BAN00027: 27 1.069893 1.140332 0.00000000 Energy to separate low and high energystates: 0.50120 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.49429 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.676635 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0480 5.3993 0.6238 4.5960 0.0000 0.0000 0.0000 0.3394 0.3032 0.0000 0.0000 0.0000 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: 1.9655 -2.3639 5.0940 -0.4295 0.0464 -0.0129 0.0180 0.0266 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: 0.0824 0.6932 0.3053 0.7673 0.5773 0.7649 4.5780 0.9868 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.554863 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7435 3.6805 0.0952 0.0259 0.0000 0.0000 0.0000 0.0692 0.0531 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7103 -0.0289 0.1430 -0.3017 0.0349 -0.3672 0.0106 -0.4341 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 0.7708 3.5376 0.7455 0.0603 0.9056 0.0152 0.9061 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.968418 :SUM : SUM OF EIGENVALUES = 4.234433490 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.492569007 Ry :2S 001: 2S -1688.046445586 Ry :2PP001: 2P* -1628.367074788 Ry :2P 001: 2P -1315.053454690 Ry :3S 001: 3S -428.149914876 Ry :3PP001: 3P* -401.114986557 Ry :3P 001: 3P -328.510341537 Ry :3DD001: 3D* -286.237419864 Ry :3D 001: 3D -271.693826882 Ry :4S 001: 4S -109.547730867 Ry :4PP001: 4P* -97.312627466 Ry :4P 001: 4P -78.168237480 Ry :4DD001: 4D* -58.849112358 Ry :4D 001: 4D -55.355202842 Ry :5S 001: 5S -23.614870942 Ry :5PP001: 5P* -18.787985403 Ry :5P 001: 5P -14.120089765 Ry :4FF001: 4F* -29.932045510 Ry :4F 001: 4F -29.004281730 Ry :5DD001: 5D* -7.076202306 Ry :5D 001: 5D -6.379604570 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.572498472 Ry ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4422.387026 0.000000 8694558.744285 8698981.131310 :RTO002: 2 9.177412 0.000000 199.016439 208.193851 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7368942 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.6747794 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5548632 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.96654 1.00033 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7430990 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.7086301 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5482709 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0309283 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0052326 :DIS : CHARGE DISTANCE ( 0.0309283 for atom 1 spin 1) 0.0180804 :BIG check (qbig,qrms,qtot) 0.103D-01 0.157D-01 0.181D-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 11.16916 DISTAN 0.0070261 :CHARG: CLM CHARGE TOTAL 16.56387 DISTAN 0.0064164 :REDuction and DMIX in Broyd: 1.0645 0.2000 :INFO : Dynamic rescale 0.306D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.8380 Expected 0.3090 Next 0.4578 All 0.7695 :INFO : Bounds 0.748D-01 0.200D+00 0.218D+00 0.748D-01 :DIRM : MEMORY 4/8 RESCALE 3.057 RED 0.838 PRED 0.309 NEXT 0.458 :INFO : DMIXM and Projections 0.748D-01 0.458D+00 :DIRP : |BROYD|= 0.134D-01 |PRATT|= 0.113D-01 ANGLE= 112.2 DEGREES :DIRB : |BROYD|= 0.741D-01 |PRATT|= 0.241D-01 ANGLE= 54.9 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7515294 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.7024348 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5460358 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59476.905465 ------- PuN.scf0 -------- --------- :ITE029: 29. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57528E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.95539E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3623407E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3623407E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2834378E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2834378E-02 :DEN : DENSITY INTEGRALS = -21932.380453 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.98093 -3.98093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.42992 -3.98093 -1.44899 v5,v5c,v5x -5.42992 -3.98093 -1.44899 :VZERY:v0,v0c,v0x -0.89980 0.00000 -0.89980 v5,v5c,v5x -0.89980 0.00000 -0.89980 :VZERX:v0,v0c,v0x -0.89980 0.00000 -0.89980 v5,v5c,v5x -0.89980 0.00000 -0.89980 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4375 E(BOTTOM)= -2.768 E(TOP)= -2.107 LOCAL ORBITAL :E1_0001: E( 1)= -0.3460 E(BOTTOM)= -1.118 E(TOP)= 0.426 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)= 0.6900 E(BOTTOM)= 0.690 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)= -0.0210 E(BOTTOM)= -0.632 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3999681 -0.3478493 -0.3478493 -0.3478493 -0.0788860 :EIG00006: 0.7726500 0.7726500 0.7726500 0.9546314 1.0721712 :EIG00011: 1.0721712 1.0721712 1.1277055 1.1277055 1.1277055 :EIG00016: 1.1590810 1.1935295 1.1935295 1.1935295 1.3447264 :EIG00021: 1.3447264 1.8658485 2.9763480 2.9763480 2.9763480 :EIG00026: 3.0199687 3.0199687 3.0199687 3.3241468 3.3241468 :EIG00031: 3.3751354 3.5287884 3.5287884 3.5287884 3.9985153 :EIG00036: 3.9985153 3.9985153 4.1254669 4.1254669 4.5731036 :EIG00041: 4.5731036 4.5731036 4.6337077 4.6337077 4.6337077 :EIG00046: 4.6443604 4.8419947 4.8419947 4.8419947 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.3999681 -2.3999681 -0.7909886 -0.7909886 -0.1535604 -0.1535604 -0.1535604 -0.1535604 -0.0788860 -0.0788860 0.7689990 0.7689990 0.7743358 0.7743358 0.7743358 0.7743358 0.9429076 0.9429076 1.0687184 1.0687184 1.0687184 1.0687184 1.0708474 1.0708474 1.1148528 1.1148528 1.1148528 1.1148528 1.1459463 1.1459463 1.1590810 1.1590810 1.1941028 1.1941028 1.1941028 1.1941028 1.2170786 1.2170786 1.3470589 1.3470589 1.3470589 1.3470589 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.551016 0.790355 1.00000000 :BAN00013: 13 0.680656 0.834998 1.00000000 :BAN00014: 14 0.680656 0.834998 1.00000000 :BAN00015: 15 0.686676 0.901384 1.00000000 :BAN00016: 16 0.686676 0.901384 1.00000000 :BAN00017: 17 0.880435 0.972400 1.00000000 :BAN00018: 18 0.880435 0.972400 1.00000000 :BAN00019: 19 0.973687 1.068718 0.83350608 :BAN00020: 20 0.973687 1.068718 0.83350608 :BAN00021: 21 0.986183 1.068718 0.66649392 :BAN00022: 22 0.986183 1.068718 0.66649392 :BAN00023: 23 1.045638 1.070847 0.00000000 :BAN00024: 24 1.045638 1.070847 0.00000000 :BAN00025: 25 1.056058 1.119049 0.00000000 :BAN00026: 26 1.056058 1.119049 0.00000000 :BAN00027: 27 1.065836 1.138236 0.00000000 Energy to separate low and high energystates: 0.50102 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.49046 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.693454 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0481 5.4004 0.6239 4.6113 0.0000 0.0000 0.0000 0.3401 0.3026 0.0000 0.0000 0.0000 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: 1.9657 -2.3675 5.0965 -0.4318 0.0464 -0.0133 0.0181 0.0259 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: 0.0824 0.6991 0.3039 0.7702 0.5775 0.7617 4.5933 0.9836 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.553234 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7434 3.6795 0.0948 0.0258 0.0000 0.0000 0.0000 0.0691 0.0527 0.0000 0.0000 0.0000 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: 1.7102 -0.0292 0.1424 -0.3038 0.0349 -0.3694 0.0106 -0.4358 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 0.7704 3.5371 0.7444 0.0599 0.9018 0.0152 0.9037 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.978458 :SUM : SUM OF EIGENVALUES = 4.169709919 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.496555623 Ry :2S 001: 2S -1688.050963086 Ry :2PP001: 2P* -1628.371457301 Ry :2P 001: 2P -1315.057971264 Ry :3S 001: 3S -428.155303898 Ry :3PP001: 3P* -401.120306542 Ry :3P 001: 3P -328.515786006 Ry :3DD001: 3D* -286.242720371 Ry :3D 001: 3D -271.699170941 Ry :4S 001: 4S -109.553773207 Ry :4PP001: 4P* -97.318657283 Ry :4P 001: 4P -78.174363492 Ry :4DD001: 4D* -58.855219188 Ry :4D 001: 4D -55.361337304 Ry :5S 001: 5S -23.621268188 Ry :5PP001: 5P* -18.794338514 Ry :5P 001: 5P -14.126291979 Ry :4FF001: 4F* -29.938174133 Ry :4F 001: 4F -29.010423073 Ry :5DD001: 5D* -7.082142884 Ry :5D 001: 5D -6.385456296 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.572256422 Ry ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4424.815023 0.000000 8694557.600518 8698982.415540 :RTO002: 2 9.177465 0.000000 199.014594 208.192059 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7317447 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.6916030 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5532337 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.97658 1.00023 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7515294 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.7024348 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5460358 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0094336 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0063000 :DIS : CHARGE DISTANCE ( 0.0094336 for atom 1 spin 1) 0.0078668 :BIG check (qbig,qrms,qtot) 0.314D-02 0.567D-02 0.787D-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 11.16850 DISTAN 0.0052383 :CHARG: CLM CHARGE TOTAL 16.56385 DISTAN 0.0026147 :REDuction and DMIX in Broyd: 1.0844 0.2000 :INFO : Dynamic rescale 0.266D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.6008 Expected 0.4578 Next 0.4633 All 0.4852 :INFO : Bounds 0.150D+00 0.200D+00 0.216D+00 0.150D+00 :DIRM : MEMORY 5/8 RESCALE 2.661 RED 0.601 PRED 0.458 NEXT 0.463 :INFO : DMIXM and Projections 0.150D+00 0.463D+00 :DIRP : |BROYD|= 0.340D-01 |PRATT|= 0.147D-01 ANGLE= 10.9 DEGREES :DIRB : |BROYD|= 0.681D-01 |PRATT|= 0.227D-01 ANGLE= 41.5 DEGREES MSEC1 MIXING SCHEME WITH 0.150 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7490187 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.7030898 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5478915 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59476.926701 ------- PuN.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57677E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.95760E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3622816E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3622816E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2921338E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2921338E-02 :DEN : DENSITY INTEGRALS = -21932.232662 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.98641 -3.98641 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.43794 -3.98641 -1.45153 v5,v5c,v5x -5.43794 -3.98641 -1.45153 :VZERY:v0,v0c,v0x -0.90011 0.00000 -0.90011 v5,v5c,v5x -0.90011 0.00000 -0.90011 :VZERX:v0,v0c,v0x -0.90011 0.00000 -0.90011 v5,v5c,v5x -0.90011 0.00000 -0.90011 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4365 E(BOTTOM)= -2.767 E(TOP)= -2.106 LOCAL ORBITAL :E1_0001: E( 1)= -0.3460 E(BOTTOM)= -1.118 E(TOP)= 0.426 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)= 0.6900 E(BOTTOM)= 0.690 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)= -0.630 E(TOP)= 0.592 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3987144 -0.3464855 -0.3464855 -0.3464855 -0.0771638 :EIG00006: 0.7742071 0.7742071 0.7742071 0.9554614 1.0731168 :EIG00011: 1.0731168 1.0731168 1.1290274 1.1290274 1.1290274 :EIG00016: 1.1605337 1.1948665 1.1948665 1.1948665 1.3463139 :EIG00021: 1.3463139 1.8671244 2.9779122 2.9779122 2.9779122 :EIG00026: 3.0213422 3.0213422 3.0213422 3.3256769 3.3256769 :EIG00031: 3.3767714 3.5304619 3.5304619 3.5304619 4.0000895 :EIG00036: 4.0000895 4.0000895 4.1274007 4.1274007 4.5747013 :EIG00041: 4.5747013 4.5747013 4.6352904 4.6352904 4.6352904 :EIG00046: 4.6457064 4.8435372 4.8435372 4.8435372 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.3987144 -2.3987144 -0.7896554 -0.7896554 -0.1521786 -0.1521786 -0.1521786 -0.1521786 -0.0771638 -0.0771638 0.7705991 0.7705991 0.7758566 0.7758566 0.7758566 0.7758566 0.9437366 0.9437366 1.0697093 1.0697093 1.0697093 1.0697093 1.0717919 1.0717919 1.1161784 1.1161784 1.1161784 1.1161784 1.1472691 1.1472691 1.1605337 1.1605337 1.1954179 1.1954179 1.1954179 1.1954179 1.2183931 1.2183931 1.3486427 1.3486427 1.3486427 1.3486427 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.552568 0.791934 1.00000000 :BAN00013: 13 0.682341 0.836439 1.00000000 :BAN00014: 14 0.682341 0.836439 1.00000000 :BAN00015: 15 0.688366 0.902834 1.00000000 :BAN00016: 16 0.688366 0.902834 1.00000000 :BAN00017: 17 0.881716 0.973460 1.00000000 :BAN00018: 18 0.881716 0.973460 1.00000000 :BAN00019: 19 0.974746 1.069709 0.83312714 :BAN00020: 20 0.974746 1.069709 0.83312714 :BAN00021: 21 0.987291 1.069709 0.66687286 :BAN00022: 22 0.987291 1.069709 0.66687286 :BAN00023: 23 1.046701 1.071792 0.00000000 :BAN00024: 24 1.046701 1.071792 0.00000000 :BAN00025: 25 1.057241 1.120251 0.00000000 :BAN00026: 26 1.057241 1.120251 0.00000000 :BAN00027: 27 1.066991 1.139524 0.00000000 Energy to separate low and high energystates: 0.50257 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.49152 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.689375 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0481 5.4008 0.6235 4.6073 0.0000 0.0000 0.0000 0.3400 0.3023 0.0000 0.0000 0.0000 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: 1.9657 -2.3662 5.0967 -0.4304 0.0464 -0.0116 0.0181 0.0279 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: 0.0825 0.7017 0.3041 0.7632 0.5770 0.7655 4.5893 0.9845 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.551403 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7433 3.6780 0.0946 0.0258 0.0000 0.0000 0.0000 0.0690 0.0525 0.0000 0.0000 0.0000 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: 1.7101 -0.0275 0.1422 -0.3024 0.0348 -0.3679 0.0106 -0.4347 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 0.7694 3.5357 0.7460 0.0598 0.9041 0.0152 0.9038 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.971508 :SUM : SUM OF EIGENVALUES = 4.213557664 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.501505288 Ry :2S 001: 2S -1688.055338074 Ry :2PP001: 2P* -1628.375975908 Ry :2P 001: 2P -1315.062347474 Ry :3S 001: 3S -428.158735389 Ry :3PP001: 3P* -401.123817570 Ry :3P 001: 3P -328.519145359 Ry :3DD001: 3D* -286.246250465 Ry :3D 001: 3D -271.702650871 Ry :4S 001: 4S -109.556163770 Ry :4PP001: 4P* -97.321062871 Ry :4P 001: 4P -78.176554223 Ry :4DD001: 4D* -58.857434184 Ry :4D 001: 4D -55.363487148 Ry :5S 001: 5S -23.621765825 Ry :5PP001: 5P* -18.794729266 Ry :5P 001: 5P -14.126336676 Ry :4FF001: 4F* -29.940367530 Ry :4F 001: 4F -29.012585342 Ry :5DD001: 5D* -7.081912684 Ry :5D 001: 5D -6.385136900 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.572182331 Ry ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4425.194241 0.000000 8694560.935689 8698986.129931 :RTO002: 2 9.177639 0.000000 199.017582 208.195220 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7307049 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.6875255 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5514030 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.96963 1.00030 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7490187 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.7030898 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5478915 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0122562 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0027563 :DIS : CHARGE DISTANCE ( 0.0122562 for atom 1 spin 1) 0.0075063 :BIG check (qbig,qrms,qtot) 0.409D-02 0.628D-02 0.751D-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 11.19097 DISTAN 0.0050297 :CHARG: CLM CHARGE TOTAL 16.56366 DISTAN 0.0024472 :REDuction and DMIX in Broyd: 1.0851 0.2000 :INFO : Dynamic rescale 0.245D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.9482 Expected 0.4633 Next 0.4433 All 0.9452 :INFO : Bounds 0.158D+00 0.200D+00 0.226D+00 0.158D+00 :DIRM : MEMORY 6/8 RESCALE 2.446 RED 0.948 PRED 0.463 NEXT 0.443 :INFO : DMIXM and Projections 0.158D+00 0.443D+00 :DIRP : |BROYD|= 0.125D-01 |PRATT|= 0.137D-01 ANGLE= 4.0 DEGREES :DIRB : |BROYD|= 0.237D-01 |PRATT|= 0.220D-01 ANGLE= 15.3 DEGREES MSEC1 MIXING SCHEME WITH 0.158 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7509799 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.7008142 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5482059 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59476.912119 ------- PuN.scf0 -------- --------- :ITE031: 31. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57746E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.95859E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3629479E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3629479E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2937157E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2937157E-02 :DEN : DENSITY INTEGRALS = -21932.133596 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.99047 -3.99047 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.44264 -3.99047 -1.45217 v5,v5c,v5x -5.44264 -3.99047 -1.45217 :VZERY:v0,v0c,v0x -0.90037 0.00000 -0.90037 v5,v5c,v5x -0.90037 0.00000 -0.90037 :VZERX:v0,v0c,v0x -0.90037 0.00000 -0.90037 v5,v5c,v5x -0.90037 0.00000 -0.90037 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4370 E(BOTTOM)= -2.767 E(TOP)= -2.107 LOCAL ORBITAL :E1_0001: E( 1)= -0.3460 E(BOTTOM)= -1.118 E(TOP)= 0.426 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)= 0.6900 E(BOTTOM)= 0.690 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)= -0.630 E(TOP)= 0.592 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3992672 -0.3466871 -0.3466871 -0.3466871 -0.0762043 :EIG00006: 0.7747238 0.7747238 0.7747238 0.9549605 1.0722780 :EIG00011: 1.0722780 1.0722780 1.1294733 1.1294733 1.1294733 :EIG00016: 1.1612673 1.1945579 1.1945579 1.1945579 1.3466807 :EIG00021: 1.3466807 1.8674502 2.9785880 2.9785880 2.9785880 :EIG00026: 3.0217510 3.0217510 3.0217510 3.3261754 3.3261754 :EIG00031: 3.3774630 3.5310265 3.5310265 3.5310265 4.0005856 :EIG00036: 4.0005856 4.0005856 4.1279745 4.1279745 4.5751751 :EIG00041: 4.5751751 4.5751751 4.6358220 4.6358220 4.6358220 :EIG00046: 4.6462085 4.8442030 4.8442030 4.8442030 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.3992672 -2.3992672 -0.7899954 -0.7899954 -0.1523089 -0.1523089 -0.1523089 -0.1523089 -0.0762043 -0.0762043 0.7712094 0.7712094 0.7762933 0.7762933 0.7762933 0.7762933 0.9431837 0.9431837 1.0689521 1.0689521 1.0689521 1.0689521 1.0710017 1.0710017 1.1166138 1.1166138 1.1166138 1.1166138 1.1477266 1.1477266 1.1612673 1.1612673 1.1950886 1.1950886 1.1950886 1.1950886 1.2180234 1.2180234 1.3490135 1.3490135 1.3490135 1.3490135 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.553349 0.792609 1.00000000 :BAN00013: 13 0.683201 0.836767 1.00000000 :BAN00014: 14 0.683201 0.836767 1.00000000 :BAN00015: 15 0.689239 0.903288 1.00000000 :BAN00016: 16 0.689239 0.903288 1.00000000 :BAN00017: 17 0.882100 0.972815 1.00000000 :BAN00018: 18 0.882100 0.972815 1.00000000 :BAN00019: 19 0.974314 1.068952 0.83335899 :BAN00020: 20 0.974314 1.068952 0.83335899 :BAN00021: 21 0.986636 1.068952 0.66664101 :BAN00022: 22 0.986636 1.068952 0.66664101 :BAN00023: 23 1.046105 1.071002 0.00000000 :BAN00024: 24 1.046105 1.071002 0.00000000 :BAN00025: 25 1.056618 1.120398 0.00000000 :BAN00026: 26 1.056618 1.120398 0.00000000 :BAN00027: 27 1.066286 1.139503 0.00000000 Energy to separate low and high energystates: 0.50335 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.49086 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.693404 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0482 5.4012 0.6238 4.6106 0.0000 0.0000 0.0000 0.3403 0.3022 0.0000 0.0000 0.0000 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: 1.9657 -2.3667 5.0976 -0.4306 0.0465 -0.0107 0.0181 0.0288 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: 0.0825 0.7043 0.3036 0.7635 0.5773 0.7657 4.5925 0.9840 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.547794 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7431 3.6748 0.0944 0.0257 0.0000 0.0000 0.0000 0.0689 0.0523 0.0000 0.0000 0.0000 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: 1.7099 -0.0265 0.1419 -0.3025 0.0348 -0.3680 0.0106 -0.4348 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 0.7699 3.5328 0.7465 0.0596 0.9037 0.0151 0.9034 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.970603 :SUM : SUM OF EIGENVALUES = 4.215016186 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.502105282 Ry :2S 001: 2S -1688.056083461 Ry :2PP001: 2P* -1628.376683113 Ry :2P 001: 2P -1315.063093260 Ry :3S 001: 3S -428.159808190 Ry :3PP001: 3P* -401.124859484 Ry :3P 001: 3P -328.520252153 Ry :3DD001: 3D* -286.247282363 Ry :3D 001: 3D -271.703702472 Ry :4S 001: 4S -109.557699689 Ry :4PP001: 4P* -97.322590966 Ry :4P 001: 4P -78.178146377 Ry :4DD001: 4D* -58.859010066 Ry :4D 001: 4D -55.365079580 Ry :5S 001: 5S -23.623411925 Ry :5PP001: 5P* -18.796350293 Ry :5P 001: 5P -14.127874979 Ry :4FF001: 4F* -29.941928420 Ry :4F 001: 4F -29.014154694 Ry :5DD001: 5D* -7.083338428 Ry :5D 001: 5D -6.386525098 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.570866614 Ry ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4426.082679 0.000000 8694560.476129 8698986.558809 :RTO002: 2 9.175612 0.000000 199.017135 208.192747 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7293791 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.6915568 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5477940 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.96873 1.00031 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7509799 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.7008142 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5482059 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0071879 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007893 :DIS : CHARGE DISTANCE ( 0.0071879 for atom 1 spin 1) 0.0039886 :BIG check (qbig,qrms,qtot) 0.240D-02 0.362D-02 0.399D-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 11.20210 DISTAN 0.0045516 :CHARG: CLM CHARGE TOTAL 16.56362 DISTAN 0.0013300 :REDuction and DMIX in Broyd: 1.0921 0.2000 :INFO : Dynamic rescale 0.218D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.7464 Expected 0.4433 Next 0.4811 All 0.6876 :INFO : Bounds 0.230D+00 0.200D+00 0.208D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 2.182 RED 0.746 PRED 0.443 NEXT 0.481 :INFO : DMIXM and Projections 0.200D+00 0.481D+00 :DIRP : |BROYD|= 0.252D-01 |PRATT|= 0.140D-01 ANGLE= 3.5 DEGREES :DIRB : |BROYD|= 0.334D-01 |PRATT|= 0.183D-01 ANGLE= 41.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7529977 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.6999930 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5470093 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59476.912139 ------- PuN.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57886E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.96007E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3633130E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3633130E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2974363E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2974363E-02 :DEN : DENSITY INTEGRALS = -21932.435156 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.99743 -3.99743 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.45110 -3.99743 -1.45367 v5,v5c,v5x -5.45110 -3.99743 -1.45367 :VZERY:v0,v0c,v0x -0.90081 0.00000 -0.90081 v5,v5c,v5x -0.90081 0.00000 -0.90081 :VZERX:v0,v0c,v0x -0.90081 0.00000 -0.90081 v5,v5c,v5x -0.90081 0.00000 -0.90081 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4350 E(BOTTOM)= -2.765 E(TOP)= -2.105 LOCAL ORBITAL :E1_0001: E( 1)= -0.3440 E(BOTTOM)= -1.116 E(TOP)= 0.428 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)= 0.6950 E(BOTTOM)= 0.695 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)= -0.628 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3975105 -0.3450741 -0.3450741 -0.3450741 -0.0753340 :EIG00006: 0.7758518 0.7758518 0.7758518 0.9567189 1.0742067 :EIG00011: 1.0742067 1.0742067 1.1308672 1.1308672 1.1308672 :EIG00016: 1.1624829 1.1961655 1.1961655 1.1961655 1.3481100 :EIG00021: 1.3481100 1.8691473 2.9800607 2.9800607 2.9800607 :EIG00026: 3.0230410 3.0230410 3.0230410 3.3275442 3.3275442 :EIG00031: 3.3788708 3.5324400 3.5324400 3.5324400 4.0021931 :EIG00036: 4.0021931 4.0021931 4.1291495 4.1291495 4.5765724 :EIG00041: 4.5765724 4.5765724 4.6371286 4.6371286 4.6371286 :EIG00046: 4.6475009 4.8455617 4.8455617 4.8455617 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.3975105 -2.3975105 -0.7883306 -0.7883306 -0.1507240 -0.1507240 -0.1507240 -0.1507240 -0.0753340 -0.0753340 0.7722800 0.7722800 0.7774711 0.7774711 0.7774711 0.7774711 0.9449694 0.9449694 1.0708322 1.0708322 1.0708322 1.0708322 1.0729082 1.0729082 1.1180081 1.1180081 1.1180081 1.1180081 1.1491198 1.1491198 1.1624829 1.1624829 1.1967068 1.1967068 1.1967068 1.1967068 1.2196676 1.2196676 1.3504417 1.3504417 1.3504417 1.3504417 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.554475 0.793639 1.00000000 :BAN00013: 13 0.684177 0.837988 1.00000000 :BAN00014: 14 0.684177 0.837988 1.00000000 :BAN00015: 15 0.690204 0.904560 1.00000000 :BAN00016: 16 0.690204 0.904560 1.00000000 :BAN00017: 17 0.883565 0.974678 1.00000000 :BAN00018: 18 0.883565 0.974678 1.00000000 :BAN00019: 19 0.976078 1.070832 0.83321191 :BAN00020: 20 0.976078 1.070832 0.83321191 :BAN00021: 21 0.988513 1.070832 0.66678809 :BAN00022: 22 0.988513 1.070832 0.66678809 :BAN00023: 23 1.047925 1.072908 0.00000000 :BAN00024: 24 1.047925 1.072908 0.00000000 :BAN00025: 25 1.058481 1.121905 0.00000000 :BAN00026: 26 1.058481 1.121905 0.00000000 :BAN00027: 27 1.068183 1.141074 0.00000000 Energy to separate low and high energystates: 0.50448 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.49273 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.685985 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0481 5.4004 0.6220 4.6058 0.0000 0.0000 0.0000 0.3398 0.3008 0.0000 0.0000 0.0000 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: 1.9657 -2.3650 5.0972 -0.4290 0.0464 -0.0098 0.0181 0.0297 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: 0.0824 0.7006 0.3032 0.7695 0.5756 0.7663 4.5877 0.9856 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.547711 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7433 3.6747 0.0943 0.0257 0.0000 0.0000 0.0000 0.0689 0.0522 0.0000 0.0000 0.0000 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: 1.7102 -0.0256 0.1421 -0.3009 0.0348 -0.3664 0.0106 -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: 0.0332 0.7725 3.5326 0.7478 0.0594 0.9053 0.0151 0.9059 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.960169 :SUM : SUM OF EIGENVALUES = 4.254556231 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.497384872 Ry :2S 001: 2S -1688.051504351 Ry :2PP001: 2P* -1628.372067430 Ry :2P 001: 2P -1315.058514904 Ry :3S 001: 3S -428.155599295 Ry :3PP001: 3P* -401.120611410 Ry :3P 001: 3P -328.516093034 Ry :3DD001: 3D* -286.243022823 Ry :3D 001: 3D -271.699468050 Ry :4S 001: 4S -109.554268156 Ry :4PP001: 4P* -97.319148504 Ry :4P 001: 4P -78.174841750 Ry :4DD001: 4D* -58.855681142 Ry :4D 001: 4D -55.361788896 Ry :5S 001: 5S -23.620797192 Ry :5PP001: 5P* -18.793773305 Ry :5P 001: 5P -14.125422560 Ry :4FF001: 4F* -29.938570800 Ry :4F 001: 4F -29.010816478 Ry :5DD001: 5D* -7.080998560 Ry :5D 001: 5D -6.384222560 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.571342157 Ry ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4425.548003 0.000000 8694558.979038 8698984.527042 :RTO002: 2 9.179032 0.000000 199.018130 208.197162 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7264480 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.6841365 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5477108 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.95830 1.00041 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7529977 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.6999930 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5470093 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0117151 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015635 :DIS : CHARGE DISTANCE ( 0.0117151 for atom 1 spin 1) 0.0066393 :BIG check (qbig,qrms,qtot) 0.391D-02 0.591D-02 0.664D-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 11.22942 DISTAN 0.0051250 :CHARG: CLM CHARGE TOTAL 16.56359 DISTAN 0.0022476 :REDuction and DMIX in Broyd: 1.0868 0.2000 :INFO : Dynamic rescale 0.210D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 1.4359 Expected 0.4811 Next 0.3429 All 1.3976 :INFO : Bounds 0.143D+00 0.200D+00 0.292D+00 0.143D+00 :DIRM : MEMORY 8/8 RESCALE 2.100 RED 1.436 PRED 0.481 NEXT 0.343 :INFO : DMIXM and Projections 0.143D+00 0.343D+00 :DIRP : |BROYD|= 0.169D-01 |PRATT|= 0.109D-01 ANGLE= 4.2 DEGREES :DIRB : |BROYD|= 0.207D-01 |PRATT|= 0.179D-01 ANGLE= 43.1 DEGREES MSEC1 MIXING SCHEME WITH 0.143 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7556121 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.6984449 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5459430 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59476.902726 ------- PuN.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57992E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.96120E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3634853E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3634853E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2989880E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2989880E-02 :DEN : DENSITY INTEGRALS = -21932.472368 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.00315 -4.00315 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.45777 -4.00315 -1.45462 v5,v5c,v5x -5.45777 -4.00315 -1.45462 :VZERY:v0,v0c,v0x -0.90118 0.00000 -0.90118 v5,v5c,v5x -0.90118 0.00000 -0.90118 :VZERX:v0,v0c,v0x -0.90118 0.00000 -0.90118 v5,v5c,v5x -0.90118 0.00000 -0.90118 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4345 E(BOTTOM)= -2.765 E(TOP)= -2.104 LOCAL ORBITAL :E1_0001: E( 1)= -0.3440 E(BOTTOM)= -1.116 E(TOP)= 0.428 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)= 0.6950 E(BOTTOM)= 0.695 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)= -0.628 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3969298 -0.3443801 -0.3443801 -0.3443801 -0.0746863 :EIG00006: 0.7764707 0.7764707 0.7764707 0.9573285 1.0746823 :EIG00011: 1.0746823 1.0746823 1.1317837 1.1317837 1.1317837 :EIG00016: 1.1633492 1.1966013 1.1966013 1.1966013 1.3489698 :EIG00021: 1.3489698 1.8699061 2.9807175 2.9807175 2.9807175 :EIG00026: 3.0239036 3.0239036 3.0239036 3.3284981 3.3284981 :EIG00031: 3.3798460 3.5331958 3.5331958 3.5331958 4.0023752 :EIG00036: 4.0023752 4.0023752 4.1300009 4.1300009 4.5774903 :EIG00041: 4.5774903 4.5774903 4.6381345 4.6381345 4.6381345 :EIG00046: 4.6483248 4.8465286 4.8465286 4.8465286 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.3969298 -2.3969298 -0.7876788 -0.7876788 -0.1500093 -0.1500093 -0.1500093 -0.1500093 -0.0746863 -0.0746863 0.7729030 0.7729030 0.7780852 0.7780852 0.7780852 0.7780852 0.9455513 0.9455513 1.0712973 1.0712973 1.0712973 1.0712973 1.0734045 1.0734045 1.1189215 1.1189215 1.1189215 1.1189215 1.1500393 1.1500393 1.1633492 1.1633492 1.1971490 1.1971490 1.1971490 1.1971490 1.2201236 1.2201236 1.3513031 1.3513031 1.3513031 1.3513031 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.555287 0.794271 1.00000000 :BAN00013: 13 0.684883 0.838575 1.00000000 :BAN00014: 14 0.684883 0.838575 1.00000000 :BAN00015: 15 0.690905 0.905289 1.00000000 :BAN00016: 16 0.690905 0.905289 1.00000000 :BAN00017: 17 0.884482 0.975216 1.00000000 :BAN00018: 18 0.884482 0.975216 1.00000000 :BAN00019: 19 0.976690 1.071297 0.83334932 :BAN00020: 20 0.976690 1.071297 0.83334932 :BAN00021: 21 0.989047 1.071297 0.66665068 :BAN00022: 22 0.989047 1.071297 0.66665068 :BAN00023: 23 1.048482 1.073404 0.00000000 :BAN00024: 24 1.048482 1.073404 0.00000000 :BAN00025: 25 1.059042 1.122721 0.00000000 :BAN00026: 26 1.059042 1.122721 0.00000000 :BAN00027: 27 1.068717 1.141765 0.00000000 Energy to separate low and high energystates: 0.50529 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.49325 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.684303 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0481 5.4001 0.6209 4.6056 0.0000 0.0000 0.0000 0.3396 0.2999 0.0000 0.0000 0.0000 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: 1.9657 -2.3644 5.0974 -0.4283 0.0464 -0.0092 0.0181 0.0303 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: 0.0824 0.7037 0.3027 0.7719 0.5745 0.7660 4.5875 0.9860 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.546575 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7434 3.6737 0.0941 0.0257 0.0000 0.0000 0.0000 0.0689 0.0521 0.0000 0.0000 0.0000 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: 1.7103 -0.0250 0.1421 -0.3002 0.0348 -0.3657 0.0106 -0.4324 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: 0.0331 0.7734 3.5316 0.7482 0.0593 0.9056 0.0151 0.9068 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.954425 :SUM : SUM OF EIGENVALUES = 4.270652795 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.496997233 Ry :2S 001: 2S -1688.051132130 Ry :2PP001: 2P* -1628.371691309 Ry :2P 001: 2P -1315.058142848 Ry :3S 001: 3S -428.155264461 Ry :3PP001: 3P* -401.120272916 Ry :3P 001: 3P -328.515762666 Ry :3DD001: 3D* -286.242683190 Ry :3D 001: 3D -271.699130800 Ry :4S 001: 4S -109.553997975 Ry :4PP001: 4P* -97.318877239 Ry :4P 001: 4P -78.174579713 Ry :4DD001: 4D* -58.855416553 Ry :4D 001: 4D -55.361526581 Ry :5S 001: 5S -23.620525607 Ry :5PP001: 5P* -18.793495348 Ry :5P 001: 5P -14.125122508 Ry :4FF001: 4F* -29.938302693 Ry :4F 001: 4F -29.010549508 Ry :5DD001: 5D* -7.080669931 Ry :5D 001: 5D -6.383884037 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.571556129 Ry ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4425.705043 0.000000 8694558.950947 8698984.655990 :RTO002: 2 9.181167 0.000000 199.018723 208.199890 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7235217 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.6824549 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5465755 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.95255 1.00047 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7556121 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.6984449 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5459430 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0115038 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0024774 :DIS : CHARGE DISTANCE ( 0.0115038 for atom 1 spin 1) 0.0069906 :BIG check (qbig,qrms,qtot) 0.383D-02 0.588D-02 0.699D-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 11.24904 DISTAN 0.0052018 :CHARG: CLM CHARGE TOTAL 16.56354 DISTAN 0.0021335 :REDuction and DMIX in Broyd: 1.0861 0.2000 :INFO : Dynamic rescale 0.194D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.9827 Expected 0.3429 Next 0.2375 All 0.9717 :INFO : Bounds 0.147D+00 0.200D+00 0.421D+00 0.147D+00 :DIRM : MEMORY 8/8 RESCALE 1.943 RED 0.983 PRED 0.343 NEXT 0.237 :INFO : DMIXM and Projections 0.147D+00 0.237D+00 :DIRP : |BROYD|= 0.662D-01 |PRATT|= 0.105D-01 ANGLE= 176.0 DEGREES :DIRB : |BROYD|= 0.867D-01 |PRATT|= 0.174D-01 ANGLE= 130.4 DEGREES MSEC1 MIXING SCHEME WITH 0.147 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7430803 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.7053239 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5515958 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59476.900306 ------- PuN.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57555E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.95688E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3635822E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3635822E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2963764E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2963764E-02 :DEN : DENSITY INTEGRALS = -21932.131316 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97865 -3.97865 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.42965 -3.97865 -1.45100 v5,v5c,v5x -5.42965 -3.97865 -1.45100 :VZERY:v0,v0c,v0x -0.89956 0.00000 -0.89956 v5,v5c,v5x -0.89956 0.00000 -0.89956 :VZERX:v0,v0c,v0x -0.89956 0.00000 -0.89956 v5,v5c,v5x -0.89956 0.00000 -0.89956 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4375 E(BOTTOM)= -2.768 E(TOP)= -2.107 LOCAL ORBITAL :E1_0001: E( 1)= -0.3460 E(BOTTOM)= -1.118 E(TOP)= 0.426 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)= 0.6900 E(BOTTOM)= 0.690 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)= -0.632 E(TOP)= 0.592 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4002084 -0.3478455 -0.3478455 -0.3478455 -0.0774170 :EIG00006: 0.7735833 0.7735833 0.7735833 0.9537454 1.0713954 :EIG00011: 1.0713954 1.0713954 1.1277636 1.1277636 1.1277636 :EIG00016: 1.1596249 1.1937378 1.1937378 1.1937378 1.3452301 :EIG00021: 1.3452301 1.8656153 2.9767499 2.9767499 2.9767499 :EIG00026: 3.0201408 3.0201408 3.0201408 3.3244813 3.3244813 :EIG00031: 3.3757516 3.5294817 3.5294817 3.5294817 3.9987740 :EIG00036: 3.9987740 3.9987740 4.1265819 4.1265819 4.5735691 :EIG00041: 4.5735691 4.5735691 4.6340235 4.6340235 4.6340235 :EIG00046: 4.6445954 4.8423923 4.8423923 4.8423923 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.4002084 -2.4002084 -0.7910659 -0.7910659 -0.1535096 -0.1535096 -0.1535095 -0.1535095 -0.0774170 -0.0774170 0.7700583 0.7700583 0.7751620 0.7751620 0.7751620 0.7751620 0.9420082 0.9420082 1.0680681 1.0680681 1.0680681 1.0680681 1.0700785 1.0700785 1.1149130 1.1149130 1.1149130 1.1149130 1.1460102 1.1460102 1.1596249 1.1596249 1.1942614 1.1942614 1.1942614 1.1942614 1.2172079 1.2172079 1.3475575 1.3475575 1.3475575 1.3475575 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.551831 0.791417 1.00000000 :BAN00013: 13 0.681897 0.835665 1.00000000 :BAN00014: 14 0.681897 0.835665 1.00000000 :BAN00015: 15 0.687943 0.901878 1.00000000 :BAN00016: 16 0.687943 0.901878 1.00000000 :BAN00017: 17 0.880381 0.971829 1.00000000 :BAN00018: 18 0.880381 0.971829 1.00000000 :BAN00019: 19 0.973163 1.068068 0.83295582 :BAN00020: 20 0.973163 1.068068 0.83295582 :BAN00021: 21 0.985684 1.068068 0.66704153 :BAN00022: 22 0.985684 1.068068 0.66704153 :BAN00023: 23 1.045112 1.070079 0.00000000 :BAN00024: 24 1.045112 1.070079 0.00000000 :BAN00025: 25 1.055689 1.118867 0.00000000 :BAN00026: 26 1.055689 1.118867 0.00000000 :BAN00027: 27 1.065401 1.138224 0.00000000 Energy to separate low and high energystates: 0.50183 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.48989 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.696662 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0483 5.4011 0.6257 4.6120 0.0000 0.0000 0.0000 0.3406 0.3039 0.0000 0.0000 0.0000 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: 1.9657 -2.3677 5.0971 -0.4318 0.0465 -0.0118 0.0181 0.0278 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: 0.0825 0.6979 0.3040 0.7655 0.5792 0.7642 4.5939 0.9831 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.547362 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7430 3.6741 0.0948 0.0258 0.0000 0.0000 0.0000 0.0690 0.0527 0.0000 0.0000 0.0000 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: 1.7097 -0.0276 0.1420 -0.3037 0.0348 -0.3693 0.0106 -0.4358 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: 0.0333 0.7697 3.5321 0.7458 0.0599 0.9014 0.0152 0.9027 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.978320 :SUM : SUM OF EIGENVALUES = 4.182004586 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.500287647 Ry :2S 001: 2S -1688.054461484 Ry :2PP001: 2P* -1628.375008321 Ry :2P 001: 2P -1315.061472151 Ry :3S 001: 3S -428.158729274 Ry :3PP001: 3P* -401.123723998 Ry :3P 001: 3P -328.519243188 Ry :3DD001: 3D* -286.246128489 Ry :3D 001: 3D -271.702584748 Ry :4S 001: 4S -109.557649392 Ry :4PP001: 4P* -97.322524961 Ry :4P 001: 4P -78.178239212 Ry :4DD001: 4D* -58.859068463 Ry :4D 001: 4D -55.365180279 Ry :5S 001: 5S -23.624000147 Ry :5PP001: 5P* -18.796944786 Ry :5P 001: 5P -14.128494131 Ry :4FF001: 4F* -29.941945133 Ry :4F 001: 4F -29.014193354 Ry :5DD001: 5D* -7.083977300 Ry :5D 001: 5D -6.387171911 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.571857047 Ry ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4425.804191 0.000000 8694559.005140 8698984.809331 :RTO002: 2 9.173024 0.000000 199.017963 208.190987 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7342701 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.6948140 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5473616 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.97645 1.00023 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7430803 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.7053239 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5515958 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0081600 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0033202 :DIS : CHARGE DISTANCE ( 0.0081600 for atom 1 spin 1) 0.0057401 :BIG check (qbig,qrms,qtot) 0.272D-02 0.440D-02 0.574D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.16234 DISTAN 0.0050201 :CHARG: CLM CHARGE TOTAL 16.56369 DISTAN 0.0014446 :REDuction and DMIX in Broyd: 1.0886 0.2000 :INFO : Dynamic rescale 0.177D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.8336 Expected 0.2375 Next 0.3655 All 0.7814 :INFO : Bounds 0.188D+00 0.200D+00 0.274D+00 0.188D+00 :DIRM : MEMORY 8/8 RESCALE 1.770 RED 0.834 PRED 0.237 NEXT 0.365 :INFO : DMIXM and Projections 0.188D+00 0.365D+00 :DIRP : |BROYD|= 0.696D-01 |PRATT|= 0.118D-01 ANGLE= 1.6 DEGREES :DIRB : |BROYD|= 0.920D-01 |PRATT|= 0.169D-01 ANGLE= 18.2 DEGREES MSEC1 MIXING SCHEME WITH 0.188 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7576021 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.6963478 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5460502 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59476.921017 ------- PuN.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.58061E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.96211E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3639696E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3639696E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2996686E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2996686E-02 :DEN : DENSITY INTEGRALS = -21932.355551 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.00726 -4.00726 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.46252 -4.00726 -1.45526 v5,v5c,v5x -5.46252 -4.00726 -1.45526 :VZERY:v0,v0c,v0x -0.90145 0.00000 -0.90145 v5,v5c,v5x -0.90145 0.00000 -0.90145 :VZERX:v0,v0c,v0x -0.90145 0.00000 -0.90145 v5,v5c,v5x -0.90145 0.00000 -0.90145 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4350 E(BOTTOM)= -2.765 E(TOP)= -2.105 LOCAL ORBITAL :E1_0001: E( 1)= -0.3440 E(BOTTOM)= -1.116 E(TOP)= 0.428 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)= 0.6950 E(BOTTOM)= 0.695 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)= -0.628 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3972694 -0.3444237 -0.3444237 -0.3444237 -0.0737040 :EIG00006: 0.7770680 0.7770680 0.7770680 0.9570311 1.0740947 :EIG00011: 1.0740947 1.0740947 1.1322850 1.1322850 1.1322850 :EIG00016: 1.1641093 1.1964870 1.1964870 1.1964870 1.3493987 :EIG00021: 1.3493987 1.8702956 2.9814413 2.9814413 2.9814413 :EIG00026: 3.0243838 3.0243838 3.0243838 3.3290423 3.3290423 :EIG00031: 3.3805508 3.5338440 3.5338440 3.5338440 4.0029338 :EIG00036: 4.0029338 4.0029338 4.1306300 4.1306300 4.5780188 :EIG00041: 4.5780188 4.5780188 4.6387112 4.6387112 4.6387112 :EIG00046: 4.6489084 4.8472372 4.8472372 4.8472372 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.3972694 -2.3972694 -0.7878387 -0.7878387 -0.1499929 -0.1499929 -0.1499929 -0.1499929 -0.0737040 -0.0737040 0.7735826 0.7735826 0.7786120 0.7786120 0.7786120 0.7786120 0.9452093 0.9452093 1.0707825 1.0707825 1.0707825 1.0707825 1.0728585 1.0728585 1.1194139 1.1194139 1.1194139 1.1194139 1.1505500 1.1505500 1.1641093 1.1641093 1.1970162 1.1970162 1.1970162 1.1970162 1.2199543 1.2199543 1.3517355 1.3517355 1.3517355 1.3517355 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.556093 0.795008 1.00000000 :BAN00013: 13 0.685772 0.839011 1.00000000 :BAN00014: 14 0.685772 0.839011 1.00000000 :BAN00015: 15 0.691806 0.905837 1.00000000 :BAN00016: 16 0.691806 0.905837 1.00000000 :BAN00017: 17 0.884926 0.974790 1.00000000 :BAN00018: 18 0.884926 0.974790 1.00000000 :BAN00019: 19 0.976442 1.070782 0.83355870 :BAN00020: 20 0.976442 1.070782 0.83355870 :BAN00021: 21 0.988613 1.070782 0.66644130 :BAN00022: 22 0.988613 1.070782 0.66644130 :BAN00023: 23 1.048101 1.072858 0.00000000 :BAN00024: 24 1.048101 1.072858 0.00000000 :BAN00025: 25 1.058634 1.122972 0.00000000 :BAN00026: 26 1.058634 1.122972 0.00000000 :BAN00027: 27 1.068240 1.141876 0.00000000 Energy to separate low and high energystates: 0.50609 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.49281 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.686177 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0482 5.4001 0.6210 4.6072 0.0000 0.0000 0.0000 0.3399 0.2998 0.0000 0.0000 0.0000 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: 1.9658 -2.3648 5.0982 -0.4282 0.0464 -0.0082 0.0181 0.0312 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: 0.0824 0.7036 0.3019 0.7737 0.5746 0.7660 4.5891 0.9857 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.541387 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7432 3.6689 0.0939 0.0257 0.0000 0.0000 0.0000 0.0688 0.0519 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7101 -0.0240 0.1418 -0.3001 0.0348 -0.3657 0.0106 -0.4324 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: 0.0331 0.7767 3.5271 0.7489 0.0591 0.9053 0.0151 0.9068 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.949518 :SUM : SUM OF EIGENVALUES = 4.270174805 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.498717224 Ry :2S 001: 2S -1688.052860374 Ry :2PP001: 2P* -1628.373417320 Ry :2P 001: 2P -1315.059871206 Ry :3S 001: 3S -428.157007098 Ry :3PP001: 3P* -401.122014940 Ry :3P 001: 3P -328.517504788 Ry :3DD001: 3D* -286.244424510 Ry :3D 001: 3D -271.700872475 Ry :4S 001: 4S -109.555699351 Ry :4PP001: 4P* -97.320578469 Ry :4P 001: 4P -78.176261596 Ry :4DD001: 4D* -58.857098255 Ry :4D 001: 4D -55.363201884 Ry :5S 001: 5S -23.621920776 Ry :5PP001: 5P* -18.794857706 Ry :5P 001: 5P -14.126377362 Ry :4FF001: 4F* -29.939983466 Ry :4F 001: 4F -29.012227182 Ry :5DD001: 5D* -7.081805644 Ry :5D 001: 5D -6.384980260 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.570024588 Ry ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4426.454039 0.000000 8694559.355917 8698985.809956 :RTO002: 2 9.178886 0.000000 199.018135 208.197020 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7219296 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.6843303 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5413865 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.94765 1.00052 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7576021 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.6963478 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5460502 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0090146 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0036615 :DIS : CHARGE DISTANCE ( 0.0090146 for atom 1 spin 1) 0.0063381 :BIG check (qbig,qrms,qtot) 0.300D-02 0.486D-02 0.634D-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 11.26156 DISTAN 0.0055559 :CHARG: CLM CHARGE TOTAL 16.56350 DISTAN 0.0015881 :REDuction and DMIX in Broyd: 1.0874 0.2000 :INFO : Dynamic rescale 0.165D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 1.1031 Expected 0.3655 Next 0.1327 All 1.1027 :INFO : Bounds 0.171D+00 0.200D+00 0.754D+00 0.171D+00 :DIRM : MEMORY 8/8 RESCALE 1.648 RED 1.103 PRED 0.365 NEXT 0.133 :INFO : DMIXM and Projections 0.171D+00 0.133D+00 :DIRP : |BROYD|= 0.833D-01 |PRATT|= 0.110D-01 ANGLE= 179.0 DEGREES :DIRB : |BROYD|= 0.114D+00 |PRATT|= 0.163D-01 ANGLE= 160.9 DEGREES MSEC1 MIXING SCHEME WITH 0.171 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7381496 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.7075493 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5543012 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59476.904991 ------- PuN.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57398E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.95549E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3632820E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3632820E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2968414E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2968414E-02 :DEN : DENSITY INTEGRALS = -21932.142223 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.96985 -3.96985 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.41966 -3.96985 -1.44981 v5,v5c,v5x -5.41966 -3.96985 -1.44981 :VZERY:v0,v0c,v0x -0.89897 0.00000 -0.89897 v5,v5c,v5x -0.89897 0.00000 -0.89897 :VZERX:v0,v0c,v0x -0.89897 0.00000 -0.89897 v5,v5c,v5x -0.89897 0.00000 -0.89897 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4385 E(BOTTOM)= -2.769 E(TOP)= -2.108 LOCAL ORBITAL :E1_0001: E( 1)= -0.3480 E(BOTTOM)= -1.120 E(TOP)= 0.424 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)= 0.6900 E(BOTTOM)= 0.690 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)= -0.632 E(TOP)= 0.592 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4010061 -0.3488334 -0.3488334 -0.3488334 -0.0780229 :EIG00006: 0.7729446 0.7729446 0.7729446 0.9528795 1.0707586 :EIG00011: 1.0707586 1.0707586 1.1264223 1.1264223 1.1264223 :EIG00016: 1.1584961 1.1932786 1.1932786 1.1932786 1.3440391 :EIG00021: 1.3440391 1.8642370 2.9754700 2.9754700 2.9754700 :EIG00026: 3.0189364 3.0189364 3.0189364 3.3231114 3.3231114 :EIG00031: 3.3744511 3.5284761 3.5284761 3.5284761 3.9974227 :EIG00036: 3.9974227 3.9974227 4.1255672 4.1255672 4.5722575 :EIG00041: 4.5722575 4.5722575 4.6326195 4.6326195 4.6326195 :EIG00046: 4.6434860 4.8410312 4.8410312 4.8410312 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.4010061 -2.4010061 -0.7919863 -0.7919863 -0.1545267 -0.1545267 -0.1545267 -0.1545267 -0.0780229 -0.0780229 0.7694296 0.7694296 0.7745149 0.7745149 0.7745149 0.7745149 0.9411740 0.9411740 1.0674518 1.0674518 1.0674518 1.0674518 1.0694108 1.0694108 1.1135763 1.1135763 1.1135763 1.1135763 1.1446654 1.1446654 1.1584961 1.1584961 1.1937899 1.1937899 1.1937899 1.1937899 1.2167299 1.2167299 1.3463636 1.3463636 1.3463636 1.3463636 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.550823 0.790776 1.00000000 :BAN00013: 13 0.681133 0.835041 1.00000000 :BAN00014: 14 0.681133 0.835041 1.00000000 :BAN00015: 15 0.687192 0.900862 1.00000000 :BAN00016: 16 0.687192 0.900862 1.00000000 :BAN00017: 17 0.879048 0.971095 1.00000000 :BAN00018: 18 0.879048 0.971095 1.00000000 :BAN00019: 19 0.972304 1.067452 0.83269129 :BAN00020: 20 0.972304 1.067452 0.83269129 :BAN00021: 21 0.984967 1.067452 0.66730871 :BAN00022: 22 0.984967 1.067452 0.66730871 :BAN00023: 23 1.044382 1.069411 0.00000000 :BAN00024: 24 1.044382 1.069411 0.00000000 :BAN00025: 25 1.054976 1.117687 0.00000000 :BAN00026: 26 1.054976 1.117687 0.00000000 :BAN00027: 27 1.064719 1.137275 0.00000000 Energy to separate low and high energystates: 0.50082 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.48918 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.699726 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0483 5.4008 0.6274 4.6135 0.0000 0.0000 0.0000 0.3410 0.3052 0.0000 0.0000 0.0000 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: 1.9657 -2.3684 5.0969 -0.4328 0.0466 -0.0124 0.0181 0.0273 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: 0.0826 0.6972 0.3039 0.7685 0.5808 0.7625 4.5954 0.9824 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.543772 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7427 3.6705 0.0950 0.0258 0.0000 0.0000 0.0000 0.0690 0.0529 0.0000 0.0000 0.0000 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: 1.7094 -0.0281 0.1420 -0.3047 0.0348 -0.3703 0.0106 -0.4368 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: 0.0334 0.7693 3.5285 0.7450 0.0601 0.9001 0.0152 0.9024 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.981834 :SUM : SUM OF EIGENVALUES = 4.155646260 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.499543500 Ry :2S 001: 2S -1688.053737409 Ry :2PP001: 2P* -1628.374277759 Ry :2P 001: 2P -1315.060748201 Ry :3S 001: 3S -428.158099161 Ry :3PP001: 3P* -401.123083069 Ry :3P 001: 3P -328.518628310 Ry :3DD001: 3D* -286.245483922 Ry :3D 001: 3D -271.701947248 Ry :4S 001: 4S -109.557278155 Ry :4PP001: 4P* -97.322150500 Ry :4P 001: 4P -78.177916807 Ry :4DD001: 4D* -58.858738397 Ry :4D 001: 4D -55.364865077 Ry :5S 001: 5S -23.624024270 Ry :5PP001: 5P* -18.796995867 Ry :5P 001: 5P -14.128633915 Ry :4FF001: 4F* -29.941605382 Ry :4F 001: 4F -29.013861095 Ry :5DD001: 5D* -7.084206890 Ry :5D 001: 5D -6.387431482 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.571012814 Ry ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4425.511123 0.000000 8694558.376478 8698983.887601 :RTO002: 2 9.168201 0.000000 199.016997 208.185198 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7383101 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.6978764 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5437721 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.97996 1.00020 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7381496 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.7075493 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5543012 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0071971 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0079393 :DIS : CHARGE DISTANCE ( 0.0079393 for atom 2 spin 1) 0.0075682 :BIG check (qbig,qrms,qtot) 0.265D-02 0.536D-02 0.757D-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 11.13312 DISTAN 0.0059240 :CHARG: CLM CHARGE TOTAL 16.56376 DISTAN 0.0019634 :REDuction and DMIX in Broyd: 1.0850 0.2000 :INFO : Dynamic rescale 0.157D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.1544 Expected 0.1327 Next 0.1675 All 1.1657 :INFO : Bounds 0.147D+00 0.200D+00 0.597D+00 0.147D+00 :DIRM : MEMORY 8/8 RESCALE 1.566 RED 1.154 PRED 0.133 NEXT 0.168 :INFO : DMIXM and Projections 0.147D+00 0.168D+00 :DIRP : |BROYD|= 0.103D+00 |PRATT|= 0.959D-02 ANGLE= 176.8 DEGREES :DIRB : |BROYD|= 0.140D+00 |PRATT|= 0.159D-01 ANGLE= 150.6 DEGREES MSEC1 MIXING SCHEME WITH 0.147 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7147614 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.7215511 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5636875 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59476.930391 ------- PuN.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.56555E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.94687E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3618079E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3618079E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2922449E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2922449E-02 :DEN : DENSITY INTEGRALS = -21931.734285 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.92250 -3.92250 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.36500 -3.92250 -1.44251 v5,v5c,v5x -5.36500 -3.92250 -1.44251 :VZERY:v0,v0c,v0x -0.89582 0.00000 -0.89582 v5,v5c,v5x -0.89582 0.00000 -0.89582 :VZERX:v0,v0c,v0x -0.89582 0.00000 -0.89582 v5,v5c,v5x -0.89582 0.00000 -0.89582 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4440 E(BOTTOM)= -2.775 E(TOP)= -2.113 LOCAL ORBITAL :E1_0001: E( 1)= -0.3530 E(BOTTOM)= -1.126 E(TOP)= 0.420 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7300 E(BOTTOM)= 0.730 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6800 E(BOTTOM)= 0.680 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)= -0.638 E(TOP)= 0.586 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4062186 -0.3547798 -0.3547798 -0.3547798 -0.0841879 :EIG00006: 0.7670668 0.7670668 0.7670668 0.9471643 1.0659252 :EIG00011: 1.0659252 1.0659252 1.1188325 1.1188325 1.1188325 :EIG00016: 1.1510418 1.1884301 1.1884301 1.1884301 1.3369929 :EIG00021: 1.3369929 1.8562744 2.9674418 2.9674418 2.9674418 :EIG00026: 3.0118332 3.0118332 3.0118332 3.3154741 3.3154741 :EIG00031: 3.3664741 3.5210887 3.5210887 3.5210887 3.9899066 :EIG00036: 3.9899066 3.9899066 4.1188339 4.1188339 4.5647686 :EIG00041: 4.5647686 4.5647686 4.6248544 4.6248544 4.6248544 :EIG00046: 4.6362536 4.8329316 4.8329316 4.8329316 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.4062186 -2.4062186 -0.7976394 -0.7976394 -0.1606140 -0.1606140 -0.1606140 -0.1606140 -0.0841879 -0.0841879 0.7635034 0.7635034 0.7686788 0.7686788 0.7686788 0.7686788 0.9355798 0.9355798 1.0626012 1.0626012 1.0626012 1.0626012 1.0644581 1.0644581 1.1060180 1.1060180 1.1060180 1.1060180 1.1370474 1.1370474 1.1510418 1.1510418 1.1889319 1.1889319 1.1889319 1.1889319 1.2118863 1.2118863 1.3393032 1.3393032 1.3393032 1.3393032 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.543727 0.784755 1.00000000 :BAN00013: 13 0.674676 0.829355 1.00000000 :BAN00014: 14 0.674676 0.829355 1.00000000 :BAN00015: 15 0.680755 0.893906 1.00000000 :BAN00016: 16 0.680755 0.893906 1.00000000 :BAN00017: 17 0.871409 0.965848 1.00000000 :BAN00018: 18 0.871409 0.965848 1.00000000 :BAN00019: 19 0.966555 1.062601 0.83184025 :BAN00020: 20 0.966555 1.062601 0.83184025 :BAN00021: 21 0.979777 1.062601 0.66815975 :BAN00022: 22 0.979777 1.062601 0.66815975 :BAN00023: 23 1.039122 1.064458 0.00000000 :BAN00024: 24 1.039122 1.064458 0.00000000 :BAN00025: 25 1.049778 1.110744 0.00000000 :BAN00026: 26 1.049778 1.110744 0.00000000 :BAN00027: 27 1.059678 1.130998 0.00000000 Energy to separate low and high energystates: 0.49373 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.48401 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.712382 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0485 5.4007 0.6337 4.6197 0.0000 0.0000 0.0000 0.3421 0.3109 0.0000 0.0000 0.0000 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: 1.9657 -2.3735 5.0952 -0.4389 0.0467 -0.0183 0.0182 0.0215 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: 0.0828 0.6872 0.3055 0.7628 0.5870 0.7568 4.6016 0.9777 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.546560 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7423 3.6724 0.0961 0.0260 0.0000 0.0000 0.0000 0.0693 0.0539 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7086 -0.0341 0.1423 -0.3109 0.0349 -0.3766 0.0106 -0.4427 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 0.7634 3.5302 0.7391 0.0612 0.8937 0.0154 0.8963 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.013482 :SUM : SUM OF EIGENVALUES = 3.971286880 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.502996293 Ry :2S 001: 2S -1688.057140921 Ry :2PP001: 2P* -1628.377688939 Ry :2P 001: 2P -1315.064151293 Ry :3S 001: 3S -428.161509407 Ry :3PP001: 3P* -401.126490581 Ry :3P 001: 3P -328.522044833 Ry :3DD001: 3D* -286.248888108 Ry :3D 001: 3D -271.705353415 Ry :4S 001: 4S -109.560799851 Ry :4PP001: 4P* -97.325670980 Ry :4P 001: 4P -78.181457951 Ry :4DD001: 4D* -58.862276028 Ry :4D 001: 4D -55.368408540 Ry :5S 001: 5S -23.627735718 Ry :5PP001: 5P* -18.800730621 Ry :5P 001: 5P -14.132449278 Ry :4FF001: 4F* -29.945136876 Ry :4F 001: 4F -29.017395808 Ry :5DD001: 5D* -7.088138534 Ry :5D 001: 5D -6.391403905 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.573998200 Ry ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4424.452900 0.000000 8694558.078540 8698982.531439 :RTO002: 2 9.157941 0.000000 199.016299 208.174240 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7545141 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.7105291 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5465603 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.01160 0.99989 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7147614 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.7215511 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5636875 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0084703 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0129018 :DIS : CHARGE DISTANCE ( 0.0129018 for atom 2 spin 1) 0.0106860 :BIG check (qbig,qrms,qtot) 0.430D-02 0.772D-02 0.107D-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 10.96671 DISTAN 0.0087273 :CHARG: CLM CHARGE TOTAL 16.56405 DISTAN 0.0028450 :REDuction and DMIX in Broyd: 1.0789 0.2000 :INFO : Dynamic rescale 0.150D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 1.4612 Expected 0.1675 Next 0.0750 All 1.4573 :INFO : Bounds 0.101D+00 0.200D+00 0.133D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 1.499 RED 1.461 PRED 0.168 NEXT 0.075 :INFO : DMIXM and Projections 0.101D+00 0.750D-01 :DIRP : |BROYD|= 0.222D+00 |PRATT|= 0.929D-02 ANGLE= 3.2 DEGREES :DIRB : |BROYD|= 0.312D+00 |PRATT|= 0.157D-01 ANGLE= 30.9 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7684025 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.6889252 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5426724 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59476.991128 ------- PuN.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.58458E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.96641E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3649889E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3649889E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3023671E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3023671E-02 :DEN : DENSITY INTEGRALS = -21932.606687 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.02986 -4.02986 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.48864 -4.02986 -1.45878 v5,v5c,v5x -5.48864 -4.02986 -1.45878 :VZERY:v0,v0c,v0x -0.90293 0.00000 -0.90293 v5,v5c,v5x -0.90293 0.00000 -0.90293 :VZERX:v0,v0c,v0x -0.90293 0.00000 -0.90293 v5,v5c,v5x -0.90293 0.00000 -0.90293 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4320 E(BOTTOM)= -2.762 E(TOP)= -2.102 LOCAL ORBITAL :E1_0001: E( 1)= -0.3410 E(BOTTOM)= -1.112 E(TOP)= 0.430 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)= 0.6950 E(BOTTOM)= 0.695 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)= -0.0130 E(BOTTOM)= -0.624 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3948958 -0.3416754 -0.3416754 -0.3416754 -0.0700920 :EIG00006: 0.7803364 0.7803364 0.7803364 0.9596793 1.0763247 :EIG00011: 1.0763247 1.0763247 1.1359111 1.1359111 1.1359111 :EIG00016: 1.1679394 1.1990739 1.1990739 1.1990739 1.3527966 :EIG00021: 1.3527966 1.8742086 2.9856704 2.9856704 2.9856704 :EIG00026: 3.0279835 3.0279835 3.0279835 3.3327733 3.3327733 :EIG00031: 3.3844998 3.5377705 3.5377705 3.5377705 4.0070287 :EIG00036: 4.0070287 4.0070287 4.1343940 4.1343940 4.5816105 :EIG00041: 4.5816105 4.5816105 4.6427104 4.6427104 4.6427104 :EIG00046: 4.6525726 4.8512367 4.8512367 4.8512367 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.3948958 -2.3948958 -0.7852497 -0.7852497 -0.1471650 -0.1471650 -0.1471650 -0.1471650 -0.0700920 -0.0700920 0.7769198 0.7769198 0.7818225 0.7818225 0.7818225 0.7818225 0.9478034 0.9478034 1.0730749 1.0730749 1.0730749 1.0730749 1.0751455 1.0751455 1.1230266 1.1230266 1.1230266 1.1230266 1.1541897 1.1541897 1.1679394 1.1679394 1.1995887 1.1995887 1.1995887 1.1995887 1.2224882 1.2224882 1.3551401 1.3551401 1.3551401 1.3551401 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.559833 0.798413 1.00000000 :BAN00013: 13 0.689382 0.842122 1.00000000 :BAN00014: 14 0.689382 0.842122 1.00000000 :BAN00015: 15 0.695420 0.909255 1.00000000 :BAN00016: 16 0.695420 0.909255 1.00000000 :BAN00017: 17 0.888556 0.977229 1.00000000 :BAN00018: 18 0.888556 0.977229 1.00000000 :BAN00019: 19 0.979101 1.073075 0.83394374 :BAN00020: 20 0.979101 1.073075 0.83394374 :BAN00021: 21 0.991033 1.073075 0.66605625 :BAN00022: 22 0.991033 1.073075 0.66605625 :BAN00023: 23 1.050563 1.075146 0.00000000 :BAN00024: 24 1.050563 1.075146 0.00000000 :BAN00025: 25 1.061055 1.126281 0.00000000 :BAN00026: 26 1.061055 1.126281 0.00000000 :BAN00027: 27 1.070576 1.144929 0.00000000 Energy to separate low and high energystates: 0.50983 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.49523 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.678718 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0482 5.4012 0.6189 4.6008 0.0000 0.0000 0.0000 0.3397 0.2978 0.0000 0.0000 0.0000 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: 1.9658 -2.3624 5.0993 -0.4254 0.0464 -0.0047 0.0181 0.0347 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: 0.0824 0.7078 0.3020 0.7710 0.5725 0.7712 4.5827 0.9878 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.540152 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7432 3.6684 0.0933 0.0256 0.0000 0.0000 0.0000 0.0686 0.0514 0.0000 0.0000 0.0000 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: 1.7102 -0.0204 0.1415 -0.2972 0.0348 -0.3628 0.0106 -0.4297 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: 0.0330 0.7759 3.5269 0.7523 0.0586 0.9100 0.0150 0.9091 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.935180 :SUM : SUM OF EIGENVALUES = 4.364534815 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.495589873 Ry :2S 001: 2S -1688.049902302 Ry :2PP001: 2P* -1628.370418777 Ry :2P 001: 2P -1315.056913496 Ry :3S 001: 3S -428.154345089 Ry :3PP001: 3P* -401.119325341 Ry :3P 001: 3P -328.514872075 Ry :3DD001: 3D* -286.241728585 Ry :3D 001: 3D -271.698193894 Ry :4S 001: 4S -109.553456891 Ry :4PP001: 4P* -97.318329499 Ry :4P 001: 4P -78.174082872 Ry :4DD001: 4D* -58.854906952 Ry :4D 001: 4D -55.361030190 Ry :5S 001: 5S -23.620046693 Ry :5PP001: 5P* -18.792988249 Ry :5P 001: 5P -14.124520937 Ry :4FF001: 4F* -29.937784204 Ry :4F 001: 4F -29.010037657 Ry :5DD001: 5D* -7.079931462 Ry :5D 001: 5D -6.383098850 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.566667937 Ry ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4427.165832 0.000000 8694558.577570 8698985.743402 :RTO002: 2 9.179444 0.000000 199.017396 208.196841 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7162850 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.6768728 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5401520 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.93331 1.00066 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7684025 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.6889252 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5426724 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0088083 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0020089 :DIS : CHARGE DISTANCE ( 0.0088083 for atom 1 spin 1) 0.0054086 :BIG check (qbig,qrms,qtot) 0.294D-02 0.452D-02 0.541D-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 11.34240 DISTAN 0.0041375 :CHARG: CLM CHARGE TOTAL 16.56341 DISTAN 0.0017034 :REDuction and DMIX in Broyd: 1.0892 0.2000 :INFO : Dynamic rescale 0.149D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.5400 Expected 0.0750 Next 0.0488 All 0.5587 :INFO : Bounds 0.180D+00 0.200D+00 0.205D+01 0.180D+00 :DIRM : MEMORY 8/8 RESCALE 1.486 RED 0.540 PRED 0.075 NEXT 0.049 :INFO : DMIXM and Projections 0.180D+00 0.488D-01 :DIRP : |BROYD|= 0.134D-01 |PRATT|= 0.781D-02 ANGLE= 177.8 DEGREES :DIRB : |BROYD|= 0.207D-01 |PRATT|= 0.156D-01 ANGLE= 146.5 DEGREES MSEC1 MIXING SCHEME WITH 0.180 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7651017 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.6917613 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5431370 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59476.873063 ------- PuN.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.58348E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.96508E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3648265E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3648265E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3015174E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3015174E-02 :DEN : DENSITY INTEGRALS = -21932.602506 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.02330 -4.02330 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.48109 -4.02330 -1.45779 v5,v5c,v5x -5.48109 -4.02330 -1.45779 :VZERY:v0,v0c,v0x -0.90250 0.00000 -0.90250 v5,v5c,v5x -0.90250 0.00000 -0.90250 :VZERX:v0,v0c,v0x -0.90250 0.00000 -0.90250 v5,v5c,v5x -0.90250 0.00000 -0.90250 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4330 E(BOTTOM)= -2.763 E(TOP)= -2.103 LOCAL ORBITAL :E1_0001: E( 1)= -0.3410 E(BOTTOM)= -1.112 E(TOP)= 0.430 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)= 0.6950 E(BOTTOM)= 0.695 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)= -0.0140 E(BOTTOM)= -0.624 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3951689 -0.3421681 -0.3421681 -0.3421681 -0.0713265 :EIG00006: 0.7793755 0.7793755 0.7793755 0.9593063 1.0761789 :EIG00011: 1.0761789 1.0761789 1.1349533 1.1349533 1.1349533 :EIG00016: 1.1667967 1.1986069 1.1986069 1.1986069 1.3519246 :EIG00021: 1.3519246 1.8732382 2.9844654 2.9844654 2.9844654 :EIG00026: 3.0270338 3.0270338 3.0270338 3.3317779 3.3317779 :EIG00031: 3.3833732 3.5366614 3.5366614 3.5366614 4.0059317 :EIG00036: 4.0059317 4.0059317 4.1333307 4.1333307 4.5806522 :EIG00041: 4.5806522 4.5806522 4.6416416 4.6416416 4.6416416 :EIG00046: 4.6515556 4.8500932 4.8500932 4.8500932 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.3951689 -2.3951689 -0.7856519 -0.7856519 -0.1477047 -0.1477047 -0.1477047 -0.1477047 -0.0713265 -0.0713265 0.7759020 0.7759020 0.7809101 0.7809101 0.7809101 0.7809101 0.9474628 0.9474628 1.0728781 1.0728781 1.0728781 1.0728781 1.0749680 1.0749680 1.1220764 1.1220764 1.1220764 1.1220764 1.1532239 1.1532239 1.1667967 1.1667967 1.1991345 1.1991345 1.1991345 1.1991345 1.2220619 1.2220619 1.3542649 1.3542649 1.3542649 1.3542649 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.558678 0.797352 1.00000000 :BAN00013: 13 0.688205 0.841277 1.00000000 :BAN00014: 14 0.688205 0.841277 1.00000000 :BAN00015: 15 0.694235 0.908299 1.00000000 :BAN00016: 16 0.694235 0.908299 1.00000000 :BAN00017: 17 0.887626 0.976963 1.00000000 :BAN00018: 18 0.887626 0.976963 1.00000000 :BAN00019: 19 0.978715 1.072878 0.83375864 :BAN00020: 20 0.978715 1.072878 0.83375864 :BAN00021: 21 0.990775 1.072878 0.66624136 :BAN00022: 22 0.990775 1.072878 0.66624136 :BAN00023: 23 1.050270 1.074968 0.00000000 :BAN00024: 24 1.050270 1.074968 0.00000000 :BAN00025: 25 1.060787 1.125507 0.00000000 :BAN00026: 26 1.060787 1.125507 0.00000000 :BAN00027: 27 1.070358 1.144271 0.00000000 Energy to separate low and high energystates: 0.50868 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.49498 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.680946 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0481 5.4007 0.6192 4.6033 0.0000 0.0000 0.0000 0.3395 0.2983 0.0000 0.0000 0.0000 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: 1.9658 -2.3627 5.0986 -0.4259 0.0464 -0.0059 0.0181 0.0335 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: 0.0824 0.7023 0.3021 0.7750 0.5728 0.7695 4.5852 0.9876 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.541870 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7433 3.6697 0.0935 0.0256 0.0000 0.0000 0.0000 0.0687 0.0516 0.0000 0.0000 0.0000 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: 1.7103 -0.0217 0.1417 -0.2978 0.0348 -0.3634 0.0106 -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: 0.0330 0.7745 3.5280 0.7516 0.0588 0.9082 0.0150 0.9093 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.940934 :SUM : SUM OF EIGENVALUES = 4.347697137 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.495571385 Ry :2S 001: 2S -1688.049825120 Ry :2PP001: 2P* -1628.370355443 Ry :2P 001: 2P -1315.056836356 Ry :3S 001: 3S -428.154188505 Ry :3PP001: 3P* -401.119174968 Ry :3P 001: 3P -328.514710837 Ry :3DD001: 3D* -286.241579275 Ry :3D 001: 3D -271.698040756 Ry :4S 001: 4S -109.553248934 Ry :4PP001: 4P* -97.318122632 Ry :4P 001: 4P -78.173869356 Ry :4DD001: 4D* -58.854694886 Ry :4D 001: 4D -55.360816254 Ry :5S 001: 5S -23.619834179 Ry :5PP001: 5P* -18.792783379 Ry :5P 001: 5P -14.124342180 Ry :4FF001: 4F* -29.937569987 Ry :4F 001: 4F -29.009822620 Ry :5DD001: 5D* -7.079793593 Ry :5D 001: 5D -6.382975053 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.568100025 Ry ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4426.633000 0.000000 8694558.643938 8698985.276937 :RTO002: 2 9.180586 0.000000 199.017688 208.198274 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7180925 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.6791004 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5418696 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.93906 1.00060 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7651017 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.6917613 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5431370 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0091946 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009900 :DIS : CHARGE DISTANCE ( 0.0091946 for atom 1 spin 1) 0.0050923 :BIG check (qbig,qrms,qtot) 0.306D-02 0.462D-02 0.509D-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 11.31914 DISTAN 0.0041220 :CHARG: CLM CHARGE TOTAL 16.56344 DISTAN 0.0017020 :REDuction and DMIX in Broyd: 1.0899 0.2000 :INFO : Dynamic rescale 0.147D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.9977 Expected 0.0488 Next 0.1668 All 0.9985 :INFO : Bounds 0.180D+00 0.200D+00 0.600D+00 0.180D+00 :DIRM : MEMORY 8/8 RESCALE 1.475 RED 0.998 PRED 0.049 NEXT 0.167 :INFO : DMIXM and Projections 0.180D+00 0.167D+00 :DIRP : |BROYD|= 0.140D-01 |PRATT|= 0.773D-02 ANGLE= 13.7 DEGREES :DIRB : |BROYD|= 0.451D-01 |PRATT|= 0.156D-01 ANGLE= 105.6 DEGREES MSEC1 MIXING SCHEME WITH 0.180 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7669275 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.6941404 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5389321 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59476.875517 ------- PuN.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.58496E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.96573E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3660969E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3660969E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3017955E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3017955E-02 :DEN : DENSITY INTEGRALS = -21932.980650 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.02951 -4.02951 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.48846 -4.02951 -1.45895 v5,v5c,v5x -5.48846 -4.02951 -1.45895 :VZERY:v0,v0c,v0x -0.90287 0.00000 -0.90287 v5,v5c,v5x -0.90287 0.00000 -0.90287 :VZERX:v0,v0c,v0x -0.90287 0.00000 -0.90287 v5,v5c,v5x -0.90287 0.00000 -0.90287 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4295 E(BOTTOM)= -2.760 E(TOP)= -2.099 LOCAL ORBITAL :E1_0001: E( 1)= -0.3380 E(BOTTOM)= -1.110 E(TOP)= 0.434 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)= 0.7000 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)= -0.0140 E(BOTTOM)= -0.624 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3920838 -0.3396075 -0.3396075 -0.3396075 -0.0712951 :EIG00006: 0.7802828 0.7802828 0.7802828 0.9623085 1.0796409 :EIG00011: 1.0796409 1.0796409 1.1365280 1.1365280 1.1365280 :EIG00016: 1.1677474 1.2009517 1.2009517 1.2009517 1.3535488 :EIG00021: 1.3535488 1.8750565 2.9855103 2.9855103 2.9855103 :EIG00026: 3.0284875 3.0284875 3.0284875 3.3332724 3.3332724 :EIG00031: 3.3846340 3.5379408 3.5379408 3.5379408 4.0067917 :EIG00036: 4.0067917 4.0067917 4.1343207 4.1343207 4.5821717 :EIG00041: 4.5821717 4.5821717 4.6430615 4.6430615 4.6430615 :EIG00046: 4.6528991 4.8513409 4.8513409 4.8513409 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.3920838 -2.3920838 -0.7828777 -0.7828777 -0.1452593 -0.1452593 -0.1452593 -0.1452593 -0.0712951 -0.0712951 0.7766236 0.7766236 0.7819749 0.7819749 0.7819749 0.7819749 0.9505310 0.9505310 1.0761645 1.0761645 1.0761645 1.0761645 1.0783650 1.0783650 1.1236651 1.1236651 1.1236651 1.1236651 1.1547816 1.1547816 1.1677474 1.1677474 1.2015289 1.2015289 1.2015289 1.2015289 1.2245505 1.2245505 1.3558837 1.3558837 1.3558837 1.3558837 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.559379 0.797960 1.00000000 :BAN00013: 13 0.688550 0.842526 1.00000000 :BAN00014: 14 0.688550 0.842526 1.00000000 :BAN00015: 15 0.694546 0.909384 1.00000000 :BAN00016: 16 0.694546 0.909384 1.00000000 :BAN00017: 17 0.889356 0.980142 1.00000000 :BAN00018: 18 0.889356 0.980142 1.00000000 :BAN00019: 19 0.981595 1.076164 0.83349399 :BAN00020: 20 0.981595 1.076164 0.83349399 :BAN00021: 21 0.993965 1.076164 0.66650601 :BAN00022: 22 0.993965 1.076164 0.66650601 :BAN00023: 23 1.053366 1.078365 0.00000000 :BAN00024: 24 1.053366 1.078365 0.00000000 :BAN00025: 25 1.063943 1.127515 0.00000000 :BAN00026: 26 1.063943 1.127515 0.00000000 :BAN00027: 27 1.073631 1.146435 0.00000000 Energy to separate low and high energystates: 0.50938 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.49817 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.665148 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0479 5.3999 0.6162 4.5915 0.0000 0.0000 0.0000 0.3383 0.2964 0.0000 0.0000 0.0000 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: 1.9657 -2.3597 5.0970 -0.4235 0.0463 -0.0059 0.0180 0.0335 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: 0.0822 0.7073 0.3029 0.7707 0.5699 0.7714 4.5734 0.9904 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.549600 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7438 3.6770 0.0935 0.0256 0.0000 0.0000 0.0000 0.0687 0.0516 0.0000 0.0000 0.0000 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: 1.7109 -0.0218 0.1423 -0.2955 0.0348 -0.3610 0.0106 -0.4280 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: 0.0329 0.7760 3.5347 0.7519 0.0587 0.9122 0.0150 0.9113 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.930095 :SUM : SUM OF EIGENVALUES = 4.403783090 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.491845746 Ry :2S 001: 2S -1688.045801973 Ry :2PP001: 2P* -1628.366404602 Ry :2P 001: 2P -1315.052814482 Ry :3S 001: 3S -428.149792208 Ry :3PP001: 3P* -401.114804556 Ry :3P 001: 3P -328.510301763 Ry :3DD001: 3D* -286.237213031 Ry :3D 001: 3D -271.693658744 Ry :4S 001: 4S -109.548768405 Ry :4PP001: 4P* -97.313645057 Ry :4P 001: 4P -78.169383656 Ry :4DD001: 4D* -58.850209540 Ry :4D 001: 4D -55.356327504 Ry :5S 001: 5S -23.615330960 Ry :5PP001: 5P* -18.788305171 Ry :5P 001: 5P -14.119948669 Ry :4FF001: 4F* -29.933057682 Ry :4F 001: 4F -29.005309418 Ry :5DD001: 5D* -7.075534431 Ry :5D 001: 5D -6.378761395 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.569054817 Ry ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4425.179746 0.000000 8694558.940762 8698984.120507 :RTO002: 2 9.187541 0.000000 199.016794 208.204336 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7153221 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.6633001 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5495998 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.92822 1.00071 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7669275 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.6941404 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5389321 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0239853 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0081273 :DIS : CHARGE DISTANCE ( 0.0239853 for atom 1 spin 1) 0.0160563 :BIG check (qbig,qrms,qtot) 0.800D-02 0.127D-01 0.161D-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 11.33846 DISTAN 0.0050001 :CHARG: CLM CHARGE TOTAL 16.56343 DISTAN 0.0049418 :REDuction and DMIX in Broyd: 1.0684 0.2000 :INFO : Dynamic rescale 0.155D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 2.2250 Expected 0.1668 Next 0.0329 All 2.5666 :INFO : Bounds 0.902D-01 0.200D+00 0.304D+01 0.902D-01 :DIRM : MEMORY 8/8 RESCALE 1.552 RED 2.225 PRED 0.167 NEXT 0.033 :INFO : DMIXM and Projections 0.902D-01 0.329D-01 :DIRP : |BROYD|= 0.843D-01 |PRATT|= 0.494D-02 ANGLE= 5.9 DEGREES :DIRB : |BROYD|= 0.138D+00 |PRATT|= 0.203D-01 ANGLE= 45.4 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7888255 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.6751897 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5359848 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59476.859303 ------- PuN.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.59143E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.97378E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3655083E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3655083E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3059426E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3059426E-02 :DEN : DENSITY INTEGRALS = -21932.786873 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.06949 -4.06949 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.53409 -4.06949 -1.46460 v5,v5c,v5x -5.53409 -4.06949 -1.46460 :VZERY:v0,v0c,v0x -0.90554 0.00000 -0.90554 v5,v5c,v5x -0.90554 0.00000 -0.90554 :VZERX:v0,v0c,v0x -0.90554 0.00000 -0.90554 v5,v5c,v5x -0.90554 0.00000 -0.90554 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4295 E(BOTTOM)= -2.759 E(TOP)= -2.100 LOCAL ORBITAL :E1_0001: E( 1)= -0.3370 E(BOTTOM)= -1.108 E(TOP)= 0.434 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)= 0.7050 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)= -0.0080 E(BOTTOM)= -0.618 E(TOP)= 0.602 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3916741 -0.3375480 -0.3375480 -0.3375480 -0.0647309 :EIG00006: 0.7850607 0.7850607 0.7850607 0.9633760 1.0790112 :EIG00011: 1.0790112 1.0790112 1.1419796 1.1419796 1.1419796 :EIG00016: 1.1741166 1.2022229 1.2022229 1.2022229 1.3583375 :EIG00021: 1.3583375 1.8803714 2.9921496 2.9921496 2.9921496 :EIG00026: 3.0335703 3.0335703 3.0335703 3.3388656 3.3388656 :EIG00031: 3.3910202 3.5436734 3.5436734 3.5436734 4.0128901 :EIG00036: 4.0128901 4.0128901 4.1397151 4.1397151 4.5876149 :EIG00041: 4.5876149 4.5876149 4.6488137 4.6488137 4.6488137 :EIG00046: 4.6583930 4.8578937 4.8578937 4.8578937 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.3916741 -2.3916741 -0.7814855 -0.7814855 -0.1428581 -0.1428581 -0.1428581 -0.1428581 -0.0647309 -0.0647309 0.7817678 0.7817678 0.7864403 0.7864403 0.7864403 0.7864403 0.9513512 0.9513512 1.0758450 1.0758450 1.0758450 1.0758450 1.0779745 1.0779745 1.1290572 1.1290572 1.1290572 1.1290572 1.1602934 1.1602934 1.1741166 1.1741166 1.2027299 1.2027299 1.2027299 1.2027299 1.2255820 1.2255820 1.3606969 1.3606969 1.3606969 1.3606969 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.565784 0.803397 1.00000000 :BAN00013: 13 0.694891 0.846520 1.00000000 :BAN00014: 14 0.694891 0.846520 1.00000000 :BAN00015: 15 0.700923 0.914439 1.00000000 :BAN00016: 16 0.700923 0.914439 1.00000000 :BAN00017: 17 0.894557 0.980388 1.00000000 :BAN00018: 18 0.894557 0.980388 1.00000000 :BAN00019: 19 0.982254 1.075845 0.83498423 :BAN00020: 20 0.982254 1.075845 0.83498423 :BAN00021: 21 0.994130 1.075845 0.66501576 :BAN00022: 22 0.994130 1.075845 0.66501576 :BAN00023: 23 1.053806 1.077975 0.00000000 :BAN00024: 24 1.053806 1.077975 0.00000000 :BAN00025: 25 1.064215 1.131592 0.00000000 :BAN00026: 26 1.064215 1.131592 0.00000000 :BAN00027: 27 1.073543 1.149482 0.00000000 Energy to separate low and high energystates: 0.51578 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.49834 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.668494 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0481 5.4009 0.6137 4.5961 0.0000 0.0000 0.0000 0.3390 0.2930 0.0000 0.0000 0.0000 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: 1.9659 -2.3593 5.1015 -0.4210 0.0463 0.0004 0.0181 0.0397 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: 0.0823 0.7147 0.2995 0.7808 0.5674 0.7740 4.5780 0.9905 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.531698 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7433 3.6611 0.0921 0.0254 0.0000 0.0000 0.0000 0.0683 0.0504 0.0000 0.0000 0.0000 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: 1.7106 -0.0152 0.1411 -0.2927 0.0347 -0.3583 0.0106 -0.4252 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: 0.0328 0.7808 3.5201 0.7572 0.0575 0.9135 0.0148 0.9138 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.900995 :SUM : SUM OF EIGENVALUES = 4.477985976 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.494357912 Ry :2S 001: 2S -1688.048876855 Ry :2PP001: 2P* -1628.369347836 Ry :2P 001: 2P -1315.055887585 Ry :3S 001: 3S -428.153488945 Ry :3PP001: 3P* -401.118460786 Ry :3P 001: 3P -328.514012448 Ry :3DD001: 3D* -286.240866291 Ry :3D 001: 3D -271.697336232 Ry :4S 001: 4S -109.552470251 Ry :4PP001: 4P* -97.317343440 Ry :4P 001: 4P -78.173070087 Ry :4DD001: 4D* -58.853899970 Ry :4D 001: 4D -55.360016538 Ry :5S 001: 5S -23.618857700 Ry :5PP001: 5P* -18.791765476 Ry :5P 001: 5P -14.123182461 Ry :4FF001: 4F* -29.936801913 Ry :4F 001: 4F -29.009051270 Ry :5DD001: 5D* -7.078422484 Ry :5D 001: 5D -6.381530871 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.564019881 Ry ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4428.739095 0.000000 8694558.766169 8698987.505264 :RTO002: 2 9.186058 0.000000 199.018890 208.204948 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7007777 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.6666533 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5316978 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.89913 1.00100 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7888255 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.6751897 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5359848 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0061442 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0032235 :DIS : CHARGE DISTANCE ( 0.0061442 for atom 1 spin 1) 0.0046839 :BIG check (qbig,qrms,qtot) 0.205D-02 0.347D-02 0.468D-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 11.48358 DISTAN 0.0038241 :CHARG: CLM CHARGE TOTAL 16.56315 DISTAN 0.0012339 :REDuction and DMIX in Broyd: 1.0907 0.2000 :INFO : Dynamic rescale 0.153D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.5689 Expected 0.0329 Next 0.0590 All 0.3038 :INFO : Bounds 0.180D+00 0.200D+00 0.169D+01 0.180D+00 :DIRM : MEMORY 8/8 RESCALE 1.526 RED 0.569 PRED 0.033 NEXT 0.059 :INFO : DMIXM and Projections 0.180D+00 0.590D-01 :DIRP : |BROYD|= 0.411D-01 |PRATT|= 0.742D-02 ANGLE= 177.5 DEGREES :DIRB : |BROYD|= 0.592D-01 |PRATT|= 0.123D-01 ANGLE= 154.6 DEGREES MSEC1 MIXING SCHEME WITH 0.180 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7784391 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.6819822 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5395787 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59476.850754 ------- PuN.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.58800E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.97017E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3650205E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3650205E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3048342E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3048342E-02 :DEN : DENSITY INTEGRALS = -21932.693765 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.04965 -4.04965 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.51142 -4.04965 -1.46176 v5,v5c,v5x -5.51142 -4.04965 -1.46176 :VZERY:v0,v0c,v0x -0.90423 0.00000 -0.90423 v5,v5c,v5x -0.90423 0.00000 -0.90423 :VZERX:v0,v0c,v0x -0.90423 0.00000 -0.90423 v5,v5c,v5x -0.90423 0.00000 -0.90423 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4305 E(BOTTOM)= -2.760 E(TOP)= -2.101 LOCAL ORBITAL :E1_0001: E( 1)= -0.3390 E(BOTTOM)= -1.110 E(TOP)= 0.432 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)= 0.7000 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)= -0.0100 E(BOTTOM)= -0.620 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3932849 -0.3396085 -0.3396085 -0.3396085 -0.0674021 :EIG00006: 0.7827044 0.7827044 0.7827044 0.9615197 1.0776785 :EIG00011: 1.0776785 1.0776785 1.1389514 1.1389514 1.1389514 :EIG00016: 1.1710309 1.2006754 1.2006754 1.2006754 1.3555868 :EIG00021: 1.3555868 1.8774096 2.9890694 2.9890694 2.9890694 :EIG00026: 3.0307824 3.0307824 3.0307824 3.3358322 3.3358322 :EIG00031: 3.3877759 3.5407600 3.5407600 3.5407600 4.0103799 :EIG00036: 4.0103799 4.0103799 4.1370836 4.1370836 4.5846302 :EIG00041: 4.5846302 4.5846302 4.6457750 4.6457750 4.6457750 :EIG00046: 4.6554739 4.8545759 4.8545759 4.8545759 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.3932849 -2.3932849 -0.7833661 -0.7833661 -0.1450073 -0.1450073 -0.1450073 -0.1450073 -0.0674021 -0.0674021 0.7793501 0.7793501 0.7841378 0.7841378 0.7841378 0.7841378 0.9495758 0.9495758 1.0744757 1.0744757 1.0744757 1.0744757 1.0765677 1.0765677 1.1260480 1.1260480 1.1260480 1.1260480 1.1572479 1.1572479 1.1710309 1.1710309 1.2011835 1.2011835 1.2011835 1.2011835 1.2240533 1.2240533 1.3579382 1.3579382 1.3579382 1.3579382 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.562818 0.800909 1.00000000 :BAN00013: 13 0.692146 0.844325 1.00000000 :BAN00014: 14 0.692146 0.844325 1.00000000 :BAN00015: 15 0.698181 0.911863 1.00000000 :BAN00016: 16 0.698181 0.911863 1.00000000 :BAN00017: 17 0.891565 0.978826 1.00000000 :BAN00018: 18 0.891565 0.978826 1.00000000 :BAN00019: 19 0.980691 1.074476 0.83442363 :BAN00020: 20 0.980691 1.074476 0.83442363 :BAN00021: 21 0.992612 1.074476 0.66557637 :BAN00022: 22 0.992612 1.074476 0.66557637 :BAN00023: 23 1.052189 1.076568 0.00000000 :BAN00024: 24 1.052189 1.076568 0.00000000 :BAN00025: 25 1.062645 1.128938 0.00000000 :BAN00026: 26 1.062645 1.128938 0.00000000 :BAN00027: 27 1.072071 1.147223 0.00000000 Energy to separate low and high energystates: 0.51282 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.49681 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.675337 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0481 5.4008 0.6167 4.6001 0.0000 0.0000 0.0000 0.3394 0.2958 0.0000 0.0000 0.0000 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: 1.9658 -2.3609 5.1004 -0.4232 0.0464 -0.0021 0.0181 0.0372 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: 0.0823 0.7134 0.3005 0.7786 0.5704 0.7709 4.5819 0.9892 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.534759 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7432 3.6635 0.0928 0.0255 0.0000 0.0000 0.0000 0.0685 0.0510 0.0000 0.0000 0.0000 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: 1.7104 -0.0178 0.1413 -0.2949 0.0347 -0.3605 0.0106 -0.4274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0329 0.7825 3.5222 0.7547 0.0581 0.9105 0.0149 0.9113 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.919199 :SUM : SUM OF EIGENVALUES = 4.424269091 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.495053881 Ry :2S 001: 2S -1688.049470598 Ry :2PP001: 2P* -1628.369964588 Ry :2P 001: 2P -1315.056481457 Ry :3S 001: 3S -428.153981045 Ry :3PP001: 3P* -401.118959115 Ry :3P 001: 3P -328.514503358 Ry :3DD001: 3D* -286.241364567 Ry :3D 001: 3D -271.697830855 Ry :4S 001: 4S -109.552984328 Ry :4PP001: 4P* -97.317857867 Ry :4P 001: 4P -78.173591674 Ry :4DD001: 4D* -58.854420227 Ry :4D 001: 4D -55.360538540 Ry :5S 001: 5S -23.619453821 Ry :5PP001: 5P* -18.792378500 Ry :5P 001: 5P -14.123853205 Ry :4FF001: 4F* -29.937312190 Ry :4F 001: 4F -29.009562731 Ry :5DD001: 5D* -7.079178500 Ry :5D 001: 5D -6.382316349 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.565607679 Ry ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4427.940958 0.000000 8694558.718104 8698986.659061 :RTO002: 2 9.182927 0.000000 199.018604 208.201531 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7090778 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.6734939 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5347591 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.91733 1.00082 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7784391 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.6819822 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5395787 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0061603 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0036122 :DIS : CHARGE DISTANCE ( 0.0061603 for atom 1 spin 1) 0.0048862 :BIG check (qbig,qrms,qtot) 0.205D-02 0.357D-02 0.489D-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 11.41388 DISTAN 0.0036539 :CHARG: CLM CHARGE TOTAL 16.56327 DISTAN 0.0013350 :REDuction and DMIX in Broyd: 1.0903 0.2000 :INFO : Dynamic rescale 0.152D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 1.0207 Expected 0.0590 Next 0.0502 All 1.0382 :INFO : Bounds 0.174D+00 0.200D+00 0.199D+01 0.174D+00 :DIRM : MEMORY 8/8 RESCALE 1.516 RED 1.021 PRED 0.059 NEXT 0.050 :INFO : DMIXM and Projections 0.174D+00 0.502D-01 :DIRP : |BROYD|= 0.999D-01 |PRATT|= 0.679D-02 ANGLE= 2.6 DEGREES :DIRB : |BROYD|= 0.142D+00 |PRATT|= 0.123D-01 ANGLE= 30.7 DEGREES, STEP= 0.628D+00 MSEC1 MIXING SCHEME WITH 0.174 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8029647 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.6657423 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5312930 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59476.858980 ------- PuN.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.59638E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.97911E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3658902E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3658902E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3096060E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3096060E-02 :DEN : DENSITY INTEGRALS = -21932.921600 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.09772 -4.09772 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.56655 -4.09772 -1.46883 v5,v5c,v5x -5.56655 -4.09772 -1.46883 :VZERY:v0,v0c,v0x -0.90738 0.00000 -0.90738 v5,v5c,v5x -0.90738 0.00000 -0.90738 :VZERX:v0,v0c,v0x -0.90738 0.00000 -0.90738 v5,v5c,v5x -0.90738 0.00000 -0.90738 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4265 E(BOTTOM)= -2.756 E(TOP)= -2.097 LOCAL ORBITAL :E1_0001: E( 1)= -0.3340 E(BOTTOM)= -1.104 E(TOP)= 0.436 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)= 0.7050 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)= -0.0040 E(BOTTOM)= -0.614 E(TOP)= 0.606 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3892272 -0.3344804 -0.3344804 -0.3344804 -0.0608506 :EIG00006: 0.7885093 0.7885093 0.7885093 0.9661251 1.0810990 :EIG00011: 1.0810990 1.0810990 1.1463664 1.1463664 1.1463664 :EIG00016: 1.1785782 1.2046465 1.2046465 1.2046465 1.3623813 :EIG00021: 1.3623813 1.8850153 2.9970633 2.9970633 2.9970633 :EIG00026: 3.0377925 3.0377925 3.0377925 3.3433909 3.3433909 :EIG00031: 3.3957491 3.5480276 3.5480276 3.5480276 4.0177204 :EIG00036: 4.0177204 4.0177204 4.1439884 4.1439884 4.5919748 :EIG00041: 4.5919748 4.5919748 4.6536081 4.6536081 4.6536081 :EIG00046: 4.6625951 4.8626975 4.8626975 4.8626975 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.3892272 -2.3892272 -0.7786663 -0.7786663 -0.1396681 -0.1396681 -0.1396681 -0.1396681 -0.0608506 -0.0608506 0.7853006 0.7853006 0.7898174 0.7898174 0.7898174 0.7898174 0.9540066 0.9540066 1.0779968 1.0779968 1.0779968 1.0779968 1.0801567 1.0801567 1.1334240 1.1334240 1.1334240 1.1334240 1.1646998 1.1646998 1.1785782 1.1785782 1.2051449 1.2051449 1.2051449 1.2051449 1.2279555 1.2279555 1.3647507 1.3647507 1.3647507 1.3647507 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.570082 0.807019 1.00000000 :BAN00013: 13 0.698879 0.849745 1.00000000 :BAN00014: 14 0.698879 0.849745 1.00000000 :BAN00015: 15 0.704907 0.918159 1.00000000 :BAN00016: 16 0.704907 0.918159 1.00000000 :BAN00017: 17 0.898661 0.982798 1.00000000 :BAN00018: 18 0.898661 0.982798 1.00000000 :BAN00019: 19 0.984661 1.077997 0.83569502 :BAN00020: 20 0.984661 1.077997 0.83569502 :BAN00021: 21 0.996413 1.077997 0.66430498 :BAN00022: 22 0.996413 1.077997 0.66430498 :BAN00023: 23 1.056263 1.080157 0.00000000 :BAN00024: 24 1.056263 1.080157 0.00000000 :BAN00025: 25 1.066621 1.135471 0.00000000 :BAN00026: 26 1.066621 1.135471 0.00000000 :BAN00027: 27 1.075823 1.152841 0.00000000 Energy to separate low and high energystates: 0.52008 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.50074 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.656757 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0481 5.4013 0.6097 4.5881 0.0000 0.0000 0.0000 0.3383 0.2896 0.0000 0.0000 0.0000 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: 1.9659 -2.3569 5.1029 -0.4178 0.0462 0.0041 0.0181 0.0433 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: 0.0822 0.7094 0.2983 0.7827 0.5634 0.7788 4.5700 0.9926 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.528046 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7434 3.6584 0.0913 0.0253 0.0000 0.0000 0.0000 0.0681 0.0497 0.0000 0.0000 0.0000 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: 1.7109 -0.0114 0.1407 -0.2894 0.0346 -0.3551 0.0106 -0.4219 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: 0.0325 0.7891 3.5177 0.7614 0.0566 0.9178 0.0147 0.9163 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.874791 :SUM : SUM OF EIGENVALUES = 4.558430843 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.493603462 Ry :2S 001: 2S -1688.048210728 Ry :2PP001: 2P* -1628.368663486 Ry :2P 001: 2P -1315.055221335 Ry :3S 001: 3S -428.152866960 Ry :3PP001: 3P* -401.117838423 Ry :3P 001: 3P -328.513384597 Ry :3DD001: 3D* -286.240246506 Ry :3D 001: 3D -271.696716313 Ry :4S 001: 4S -109.551720090 Ry :4PP001: 4P* -97.316594367 Ry :4P 001: 4P -78.172294744 Ry :4DD001: 4D* -58.853128983 Ry :4D 001: 4D -55.359238302 Ry :5S 001: 5S -23.617875465 Ry :5PP001: 5P* -18.790754862 Ry :5P 001: 5P -14.122075479 Ry :4FF001: 4F* -29.936042899 Ry :4F 001: 4F -29.008288241 Ry :5DD001: 5D* -7.077186420 Ry :5D 001: 5D -6.380250410 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.562093457 Ry ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4429.856102 0.000000 8694559.080500 8698988.936602 :RTO002: 2 9.190287 0.000000 199.019852 208.210138 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.6899626 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.6549192 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5280461 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.87293 1.00126 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8029647 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.6657423 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5312930 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0077960 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0024286 :DIS : CHARGE DISTANCE ( 0.0077960 for atom 1 spin 1) 0.0051123 :BIG check (qbig,qrms,qtot) 0.260D-02 0.408D-02 0.511D-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 11.58317 DISTAN 0.0041020 :CHARG: CLM CHARGE TOTAL 16.56296 DISTAN 0.0014727 :REDuction and DMIX in Broyd: 1.0898 0.2000 :INFO : Dynamic rescale 0.154D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 1.1129 Expected 0.0502 Next 0.0567 All 1.1092 :INFO : Bounds 0.157D+00 0.200D+00 0.176D+01 0.157D+00 :DIRM : MEMORY 8/8 RESCALE 1.537 RED 1.113 PRED 0.050 NEXT 0.057 :INFO : DMIXM and Projections 0.157D+00 0.567D-01 :DIRP : |BROYD|= 0.841D-01 |PRATT|= 0.696D-02 ANGLE= 178.2 DEGREES :DIRB : |BROYD|= 0.121D+00 |PRATT|= 0.123D-01 ANGLE= 153.7 DEGREES MSEC1 MIXING SCHEME WITH 0.157 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7824480 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.6803543 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5371977 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59476.837557 ------- PuN.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.58954E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.97155E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3654133E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3654133E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3055963E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3055963E-02 :DEN : DENSITY INTEGRALS = -21932.814231 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.05786 -4.05786 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.52086 -4.05786 -1.46299 v5,v5c,v5x -5.52086 -4.05786 -1.46299 :VZERY:v0,v0c,v0x -0.90477 0.00000 -0.90477 v5,v5c,v5x -0.90477 0.00000 -0.90477 :VZERX:v0,v0c,v0x -0.90477 0.00000 -0.90477 v5,v5c,v5x -0.90477 0.00000 -0.90477 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4295 E(BOTTOM)= -2.759 E(TOP)= -2.100 LOCAL ORBITAL :E1_0001: E( 1)= -0.3370 E(BOTTOM)= -1.108 E(TOP)= 0.434 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)= 0.7000 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)= -0.0100 E(BOTTOM)= -0.620 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3919856 -0.3382869 -0.3382869 -0.3382869 -0.0665873 :EIG00006: 0.7836560 0.7836560 0.7836560 0.9628810 1.0789663 :EIG00011: 1.0789663 1.0789663 1.1403551 1.1403551 1.1403551 :EIG00016: 1.1722728 1.2017059 1.2017059 1.2017059 1.3569068 :EIG00021: 1.3569068 1.8787731 2.9902053 2.9902053 2.9902053 :EIG00026: 3.0321309 3.0321309 3.0321309 3.3372634 3.3372634 :EIG00031: 3.3891761 3.5419684 3.5419684 3.5419684 4.0110828 :EIG00036: 4.0110828 4.0110828 4.1383264 4.1383264 4.5860023 :EIG00041: 4.5860023 4.5860023 4.6472954 4.6472954 4.6472954 :EIG00046: 4.6567564 4.8559784 4.8559784 4.8559784 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.3919856 -2.3919856 -0.7820523 -0.7820523 -0.1436850 -0.1436850 -0.1436850 -0.1436850 -0.0665873 -0.0665873 0.7802705 0.7802705 0.7851146 0.7851146 0.7851146 0.7851146 0.9509213 0.9509213 1.0757222 1.0757222 1.0757222 1.0757222 1.0778664 1.0778664 1.1274512 1.1274512 1.1274512 1.1274512 1.1586513 1.1586513 1.1722728 1.1722728 1.2022293 1.2022293 1.2022293 1.2022293 1.2251264 1.2251264 1.3592592 1.3592592 1.3592592 1.3592592 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.563942 0.801821 1.00000000 :BAN00013: 13 0.693081 0.845313 1.00000000 :BAN00014: 14 0.693081 0.845313 1.00000000 :BAN00015: 15 0.699105 0.912955 1.00000000 :BAN00016: 16 0.699105 0.912955 1.00000000 :BAN00017: 17 0.893003 0.980123 1.00000000 :BAN00018: 18 0.893003 0.980123 1.00000000 :BAN00019: 19 0.981990 1.075722 0.83455170 :BAN00020: 20 0.981990 1.075722 0.83455170 :BAN00021: 21 0.993900 1.075722 0.66544829 :BAN00022: 22 0.993900 1.075722 0.66544829 :BAN00023: 23 1.053488 1.077866 0.00000000 :BAN00024: 24 1.053488 1.077866 0.00000000 :BAN00025: 25 1.063947 1.130319 0.00000000 :BAN00026: 26 1.063947 1.130319 0.00000000 :BAN00027: 27 1.073366 1.148489 0.00000000 Energy to separate low and high energystates: 0.51394 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.49809 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.669109 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0481 5.4000 0.6146 4.5968 0.0000 0.0000 0.0000 0.3388 0.2942 0.0000 0.0000 0.0000 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: 1.9658 -2.3596 5.1003 -0.4219 0.0463 -0.0014 0.0181 0.0379 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: 0.0822 0.7068 0.2997 0.7805 0.5683 0.7730 4.5787 0.9903 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.533255 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7434 3.6621 0.0926 0.0255 0.0000 0.0000 0.0000 0.0685 0.0508 0.0000 0.0000 0.0000 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: 1.7106 -0.0171 0.1414 -0.2936 0.0347 -0.3592 0.0106 -0.4261 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: 0.0328 0.7819 3.5207 0.7560 0.0578 0.9125 0.0149 0.9131 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.906944 :SUM : SUM OF EIGENVALUES = 4.448809271 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.494055265 Ry :2S 001: 2S -1688.048394573 Ry :2PP001: 2P* -1628.368907655 Ry :2P 001: 2P -1315.055405799 Ry :3S 001: 3S -428.152794270 Ry :3PP001: 3P* -401.117781155 Ry :3P 001: 3P -328.513310064 Ry :3DD001: 3D* -286.240188379 Ry :3D 001: 3D -271.696649280 Ry :4S 001: 4S -109.551725879 Ry :4PP001: 4P* -97.316600860 Ry :4P 001: 4P -78.172324918 Ry :4DD001: 4D* -58.853155043 Ry :4D 001: 4D -55.359270404 Ry :5S 001: 5S -23.618139371 Ry :5PP001: 5P* -18.791065162 Ry :5P 001: 5P -14.122542875 Ry :4FF001: 4F* -29.936042541 Ry :4F 001: 4F -29.008291692 Ry :5DD001: 5D* -7.077874557 Ry :5D 001: 5D -6.381014285 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.565576142 Ry ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4427.811403 0.000000 8694558.897710 8698986.709113 :RTO002: 2 9.186243 0.000000 199.018507 208.204750 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7045542 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.6672666 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5332552 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.90508 1.00094 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7824480 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.6803543 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5371977 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0094732 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0029300 :DIS : CHARGE DISTANCE ( 0.0094732 for atom 1 spin 1) 0.0062016 :BIG check (qbig,qrms,qtot) 0.316D-02 0.496D-02 0.620D-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 11.44093 DISTAN 0.0046830 :CHARG: CLM CHARGE TOTAL 16.56322 DISTAN 0.0018130 :REDuction and DMIX in Broyd: 1.0877 0.2000 :INFO : Dynamic rescale 0.157D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 1.1872 Expected 0.0567 Next 0.0438 All 1.2026 :INFO : Bounds 0.130D+00 0.200D+00 0.228D+01 0.130D+00 :DIRM : MEMORY 8/8 RESCALE 1.566 RED 1.187 PRED 0.057 NEXT 0.044 :INFO : DMIXM and Projections 0.130D+00 0.438D-01 :DIRP : |BROYD|= 0.113D+00 |PRATT|= 0.674D-02 ANGLE= 2.2 DEGREES :DIRB : |BROYD|= 0.160D+00 |PRATT|= 0.124D-01 ANGLE= 29.4 DEGREES MSEC1 MIXING SCHEME WITH 0.130 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8092189 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.6612312 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5295500 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59476.858902 ------- PuN.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.59851E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.98149E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3660785E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3660785E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3109671E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3109671E-02 :DEN : DENSITY INTEGRALS = -21932.974750 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.11018 -4.11018 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.58086 -4.11018 -1.47068 v5,v5c,v5x -5.58086 -4.11018 -1.47068 :VZERY:v0,v0c,v0x -0.90819 0.00000 -0.90819 v5,v5c,v5x -0.90819 0.00000 -0.90819 :VZERX:v0,v0c,v0x -0.90819 0.00000 -0.90819 v5,v5c,v5x -0.90819 0.00000 -0.90819 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4260 E(BOTTOM)= -2.755 E(TOP)= -2.097 LOCAL ORBITAL :E1_0001: E( 1)= -0.3320 E(BOTTOM)= -1.102 E(TOP)= 0.438 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)= 0.7100 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)= -0.0020 E(BOTTOM)= -0.612 E(TOP)= 0.608 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3882789 -0.3332267 -0.3332267 -0.3332267 -0.0590097 :EIG00006: 0.7900851 0.7900851 0.7900851 0.9672198 1.0818723 :EIG00011: 1.0818723 1.0818723 1.1482708 1.1482708 1.1482708 :EIG00016: 1.1805765 1.2056678 1.2056678 1.2056678 1.3641268 :EIG00021: 1.3641268 1.8870023 2.9992434 2.9992434 2.9992434 :EIG00026: 3.0395172 3.0395172 3.0395172 3.3452792 3.3452792 :EIG00031: 3.3978247 3.5499766 3.5499766 3.5499766 4.0198376 :EIG00036: 4.0198376 4.0198376 4.1456290 4.1456290 4.5938703 :EIG00041: 4.5938703 4.5938703 4.6554355 4.6554355 4.6554355 :EIG00046: 4.6644638 4.8648239 4.8648239 4.8648239 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.3882789 -2.3882789 -0.7775369 -0.7775369 -0.1383527 -0.1383527 -0.1383527 -0.1383527 -0.0590097 -0.0590097 0.7869295 0.7869295 0.7913480 0.7913480 0.7913480 0.7913480 0.9550553 0.9550553 1.0788134 1.0788134 1.0788134 1.0788134 1.0809760 1.0809760 1.1353141 1.1353141 1.1353141 1.1353141 1.1666175 1.1666175 1.1805765 1.1805765 1.2061584 1.2061584 1.2061584 1.2061584 1.2289422 1.2289422 1.3665016 1.3665016 1.3665016 1.3665016 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.572034 0.808698 1.00000000 :BAN00013: 13 0.700734 0.851196 1.00000000 :BAN00014: 14 0.700734 0.851196 1.00000000 :BAN00015: 15 0.706763 0.919832 1.00000000 :BAN00016: 16 0.706763 0.919832 1.00000000 :BAN00017: 17 0.900324 0.983727 1.00000000 :BAN00018: 18 0.900324 0.983727 1.00000000 :BAN00019: 19 0.985591 1.078813 0.83604686 :BAN00020: 20 0.985591 1.078813 0.83604686 :BAN00021: 21 0.997260 1.078813 0.66395314 :BAN00022: 22 0.997260 1.078813 0.66395314 :BAN00023: 23 1.057223 1.080976 0.00000000 :BAN00024: 24 1.057223 1.080976 0.00000000 :BAN00025: 25 1.067552 1.137127 0.00000000 :BAN00026: 26 1.067552 1.137127 0.00000000 :BAN00027: 27 1.076691 1.154266 0.00000000 Energy to separate low and high energystates: 0.52203 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.50166 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.651882 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0481 5.4012 0.6081 4.5849 0.0000 0.0000 0.0000 0.3381 0.2880 0.0000 0.0000 0.0000 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: 1.9660 -2.3560 5.1037 -0.4165 0.0462 0.0059 0.0181 0.0451 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: 0.0821 0.7147 0.2975 0.7837 0.5618 0.7804 4.5668 0.9933 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.524125 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7434 3.6550 0.0909 0.0252 0.0000 0.0000 0.0000 0.0680 0.0493 0.0000 0.0000 0.0000 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: 1.7109 -0.0096 0.1405 -0.2881 0.0346 -0.3537 0.0106 -0.4206 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: 0.0325 0.7879 3.5144 0.7628 0.0563 0.9194 0.0147 0.9177 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.861267 :SUM : SUM OF EIGENVALUES = 4.588679162 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.493135308 Ry :2S 001: 2S -1688.047848148 Ry :2PP001: 2P* -1628.368276905 Ry :2P 001: 2P -1315.054858514 Ry :3S 001: 3S -428.152617669 Ry :3PP001: 3P* -401.117581264 Ry :3P 001: 3P -328.513138885 Ry :3DD001: 3D* -286.239989103 Ry :3D 001: 3D -271.696463564 Ry :4S 001: 4S -109.551488789 Ry :4PP001: 4P* -97.316362198 Ry :4P 001: 4P -78.172062607 Ry :4DD001: 4D* -58.852897069 Ry :4D 001: 4D -55.359006662 Ry :5S 001: 5S -23.617617502 Ry :5PP001: 5P* -18.790485333 Ry :5P 001: 5P -14.121766746 Ry :4FF001: 4F* -29.935819168 Ry :4F 001: 4F -29.008064398 Ry :5DD001: 5D* -7.076818682 Ry :5D 001: 5D -6.379862352 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.560923006 Ry ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4430.418968 0.000000 8694559.028376 8698989.447344 :RTO002: 2 9.191310 0.000000 199.020302 208.211612 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.6852340 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.6500463 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5241253 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.85941 1.00139 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8092189 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.6612312 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5295500 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0080980 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0040641 :DIS : CHARGE DISTANCE ( 0.0080980 for atom 1 spin 1) 0.0060811 :BIG check (qbig,qrms,qtot) 0.270D-02 0.453D-02 0.608D-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 11.62903 DISTAN 0.0046379 :CHARG: CLM CHARGE TOTAL 16.56289 DISTAN 0.0016635 :REDuction and DMIX in Broyd: 1.0879 0.2000 :INFO : Dynamic rescale 0.157D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.9546 Expected 0.0438 Next 0.0426 All 0.9397 :INFO : Bounds 0.139D+00 0.200D+00 0.235D+01 0.139D+00 :DIRM : MEMORY 8/8 RESCALE 1.573 RED 0.955 PRED 0.044 NEXT 0.043 :INFO : DMIXM and Projections 0.139D+00 0.426D-01 :DIRP : |BROYD|= 0.533D-02 |PRATT|= 0.713D-02 ANGLE= 175.5 DEGREES :DIRB : |BROYD|= 0.720D-02 |PRATT|= 0.124D-01 ANGLE= 137.1 DEGREES MSEC1 MIXING SCHEME WITH 0.139 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8083378 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.6617309 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5299313 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59476.836295 ------- PuN.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.59813E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.98110E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3658183E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3658183E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3107009E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3107009E-02 :DEN : DENSITY INTEGRALS = -21932.960010 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.10803 -4.10803 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.57835 -4.10803 -1.47033 v5,v5c,v5x -5.57835 -4.10803 -1.47033 :VZERY:v0,v0c,v0x -0.90805 0.00000 -0.90805 v5,v5c,v5x -0.90805 0.00000 -0.90805 :VZERX:v0,v0c,v0x -0.90805 0.00000 -0.90805 v5,v5c,v5x -0.90805 0.00000 -0.90805 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4260 E(BOTTOM)= -2.755 E(TOP)= -2.097 LOCAL ORBITAL :E1_0001: E( 1)= -0.3330 E(BOTTOM)= -1.102 E(TOP)= 0.436 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)= 0.7100 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)= -0.0020 E(BOTTOM)= -0.612 E(TOP)= 0.608 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3885178 -0.3335054 -0.3335054 -0.3335054 -0.0592912 :EIG00006: 0.7898199 0.7898199 0.7898199 0.9669737 1.0816683 :EIG00011: 1.0816683 1.0816683 1.1479191 1.1479191 1.1479191 :EIG00016: 1.1802392 1.2054586 1.2054586 1.2054586 1.3637963 :EIG00021: 1.3637963 1.8866451 2.9988690 2.9988690 2.9988690 :EIG00026: 3.0391807 3.0391807 3.0391807 3.3449150 3.3449150 :EIG00031: 3.3974659 3.5496371 3.5496371 3.5496371 4.0194594 :EIG00036: 4.0194594 4.0194594 4.1452932 4.1452932 4.5935172 :EIG00041: 4.5935172 4.5935172 4.6550592 4.6550592 4.6550592 :EIG00046: 4.6641297 4.8644464 4.8644464 4.8644464 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.3885178 -2.3885178 -0.7778004 -0.7778004 -0.1386381 -0.1386381 -0.1386381 -0.1386381 -0.0592912 -0.0592912 0.7866611 0.7866611 0.7910855 0.7910855 0.7910855 0.7910855 0.9548153 0.9548153 1.0786077 1.0786077 1.0786077 1.0786077 1.0807659 1.0807659 1.1349634 1.1349634 1.1349634 1.1349634 1.1662650 1.1662650 1.1802392 1.1802392 1.2059488 1.2059488 1.2059488 1.2059488 1.2287341 1.2287341 1.3661705 1.3661705 1.3661705 1.3661705 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.571711 0.808425 1.00000000 :BAN00013: 13 0.700437 0.850941 1.00000000 :BAN00014: 14 0.700437 0.850941 1.00000000 :BAN00015: 15 0.706467 0.919547 1.00000000 :BAN00016: 16 0.706467 0.919547 1.00000000 :BAN00017: 17 0.900054 0.983503 1.00000000 :BAN00018: 18 0.900054 0.983503 1.00000000 :BAN00019: 19 0.985367 1.078608 0.83599493 :BAN00020: 20 0.985367 1.078608 0.83599493 :BAN00021: 21 0.997047 1.078608 0.66400507 :BAN00022: 22 0.997047 1.078608 0.66400507 :BAN00023: 23 1.056996 1.080766 0.00000000 :BAN00024: 24 1.056996 1.080766 0.00000000 :BAN00025: 25 1.067328 1.136807 0.00000000 :BAN00026: 26 1.067328 1.136807 0.00000000 :BAN00027: 27 1.076475 1.153986 0.00000000 Energy to separate low and high energystates: 0.52171 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.50144 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.654350 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0481 5.4012 0.6086 4.5869 0.0000 0.0000 0.0000 0.3382 0.2884 0.0000 0.0000 0.0000 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: 1.9660 -2.3562 5.1036 -0.4168 0.0462 0.0056 0.0181 0.0448 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: 0.0821 0.7135 0.2975 0.7845 0.5623 0.7799 4.5688 0.9932 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.524050 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7434 3.6548 0.0910 0.0253 0.0000 0.0000 0.0000 0.0680 0.0494 0.0000 0.0000 0.0000 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: 1.7109 -0.0099 0.1405 -0.2884 0.0346 -0.3540 0.0106 -0.4209 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: 0.0325 0.7871 3.5143 0.7626 0.0564 0.9190 0.0147 0.9176 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.864777 :SUM : SUM OF EIGENVALUES = 4.584804573 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.493367787 Ry :2S 001: 2S -1688.048043273 Ry :2PP001: 2P* -1628.368480961 Ry :2P 001: 2P -1315.055053672 Ry :3S 001: 3S -428.152754265 Ry :3PP001: 3P* -401.117723056 Ry :3P 001: 3P -328.513270647 Ry :3DD001: 3D* -286.240132007 Ry :3D 001: 3D -271.696603278 Ry :4S 001: 4S -109.551566914 Ry :4PP001: 4P* -97.316441445 Ry :4P 001: 4P -78.172135288 Ry :4DD001: 4D* -58.852971607 Ry :4D 001: 4D -55.359079528 Ry :5S 001: 5S -23.617698610 Ry :5PP001: 5P* -18.790571431 Ry :5P 001: 5P -14.121868854 Ry :4FF001: 4F* -29.935894222 Ry :4F 001: 4F -29.008138591 Ry :5DD001: 5D* -7.076939372 Ry :5D 001: 5D -6.379989168 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.561025030 Ry ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4430.360592 0.000000 8694559.087343 8698989.447935 :RTO002: 2 9.190861 0.000000 199.020186 208.211047 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.6863520 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.6525132 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5240498 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.86291 1.00136 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8083378 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.6617309 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5299313 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0065981 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0044058 :DIS : CHARGE DISTANCE ( 0.0065981 for atom 1 spin 1) 0.0055019 :BIG check (qbig,qrms,qtot) 0.220D-02 0.397D-02 0.550D-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 11.62001 DISTAN 0.0043204 :CHARG: CLM CHARGE TOTAL 16.56289 DISTAN 0.0014662 :REDuction and DMIX in Broyd: 1.0891 0.2000 :INFO : Dynamic rescale 0.158D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.9068 Expected 0.0426 Next 0.0458 All 0.8983 :INFO : Bounds 0.154D+00 0.200D+00 0.219D+01 0.154D+00 :DIRM : MEMORY 8/8 RESCALE 1.577 RED 0.907 PRED 0.043 NEXT 0.046 :INFO : DMIXM and Projections 0.154D+00 0.458D-01 :DIRP : |BROYD|= 0.990D-01 |PRATT|= 0.742D-02 ANGLE= 177.6 DEGREES :DIRB : |BROYD|= 0.138D+00 |PRATT|= 0.124D-01 ANGLE= 151.5 DEGREES MSEC1 MIXING SCHEME WITH 0.154 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7850385 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.6772204 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5377412 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59476.834543 ------- PuN.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.59019E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.97261E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3650994E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3650994E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3062684E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3062684E-02 :DEN : DENSITY INTEGRALS = -21932.720159 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.06235 -4.06235 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.52598 -4.06235 -1.46363 v5,v5c,v5x -5.52598 -4.06235 -1.46363 :VZERY:v0,v0c,v0x -0.90507 0.00000 -0.90507 v5,v5c,v5x -0.90507 0.00000 -0.90507 :VZERX:v0,v0c,v0x -0.90507 0.00000 -0.90507 v5,v5c,v5x -0.90507 0.00000 -0.90507 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4295 E(BOTTOM)= -2.759 E(TOP)= -2.100 LOCAL ORBITAL :E1_0001: E( 1)= -0.3370 E(BOTTOM)= -1.108 E(TOP)= 0.434 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)= 0.7000 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)= -0.0080 E(BOTTOM)= -0.618 E(TOP)= 0.602 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3924417 -0.3384220 -0.3384220 -0.3384220 -0.0655533 :EIG00006: 0.7842565 0.7842565 0.7842565 0.9625161 1.0782923 :EIG00011: 1.0782923 1.0782923 1.1408601 1.1408601 1.1408601 :EIG00016: 1.1730489 1.2015452 1.2015452 1.2015452 1.3573255 :EIG00021: 1.3573255 1.8791692 2.9909469 2.9909469 2.9909469 :EIG00026: 3.0326188 3.0326188 3.0326188 3.3378030 3.3378030 :EIG00031: 3.3898817 3.5426116 3.5426116 3.5426116 4.0116841 :EIG00036: 4.0116841 4.0116841 4.1389763 4.1389763 4.5865279 :EIG00041: 4.5865279 4.5865279 4.6478675 4.6478675 4.6478675 :EIG00046: 4.6573305 4.8567168 4.8567168 4.8567168 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.3924417 -2.3924417 -0.7823183 -0.7823183 -0.1437516 -0.1437516 -0.1437516 -0.1437516 -0.0655533 -0.0655533 0.7809616 0.7809616 0.7856377 0.7856377 0.7856377 0.7856377 0.9505092 0.9505092 1.0751278 1.0751278 1.0751278 1.0751278 1.0772371 1.0772371 1.1279453 1.1279453 1.1279453 1.1279453 1.1591678 1.1591678 1.1730489 1.1730489 1.2020487 1.2020487 1.2020487 1.2020487 1.2249038 1.2249038 1.3596822 1.3596822 1.3596822 1.3596822 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.564786 0.802575 1.00000000 :BAN00013: 13 0.694009 0.845732 1.00000000 :BAN00014: 14 0.694009 0.845732 1.00000000 :BAN00015: 15 0.700046 0.913535 1.00000000 :BAN00016: 16 0.700046 0.913535 1.00000000 :BAN00017: 17 0.893437 0.979618 1.00000000 :BAN00018: 18 0.893437 0.979618 1.00000000 :BAN00019: 19 0.981479 1.075128 0.83480578 :BAN00020: 20 0.981479 1.075128 0.83480578 :BAN00021: 21 0.993375 1.075128 0.66519422 :BAN00022: 22 0.993375 1.075128 0.66519422 :BAN00023: 23 1.053033 1.077237 0.00000000 :BAN00024: 24 1.053033 1.077237 0.00000000 :BAN00025: 25 1.063461 1.130561 0.00000000 :BAN00026: 26 1.063461 1.130561 0.00000000 :BAN00027: 27 1.072809 1.148574 0.00000000 Energy to separate low and high energystates: 0.51479 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.49758 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.672753 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0482 5.4004 0.6149 4.5996 0.0000 0.0000 0.0000 0.3392 0.2941 0.0000 0.0000 0.0000 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: 1.9659 -2.3600 5.1012 -0.4219 0.0463 -0.0004 0.0181 0.0389 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: 0.0823 0.7091 0.2992 0.7803 0.5686 0.7738 4.5815 0.9899 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.529569 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7432 3.6588 0.0924 0.0254 0.0000 0.0000 0.0000 0.0684 0.0506 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7104 -0.0160 0.1411 -0.2936 0.0347 -0.3592 0.0106 -0.4261 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: 0.0328 0.7801 3.5177 0.7566 0.0577 0.9126 0.0149 0.9130 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.905760 :SUM : SUM OF EIGENVALUES = 4.453367852 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.495112813 Ry :2S 001: 2S -1688.049591783 Ry :2PP001: 2P* -1628.370072261 Ry :2P 001: 2P -1315.056602464 Ry :3S 001: 3S -428.154141573 Ry :3PP001: 3P* -401.119118744 Ry :3P 001: 3P -328.514660286 Ry :3DD001: 3D* -286.241525482 Ry :3D 001: 3D -271.697992115 Ry :4S 001: 4S -109.553063257 Ry :4PP001: 4P* -97.317937502 Ry :4P 001: 4P -78.173655574 Ry :4DD001: 4D* -58.854487141 Ry :4D 001: 4D -55.360601295 Ry :5S 001: 5S -23.619415920 Ry :5PP001: 5P* -18.792325786 Ry :5P 001: 5P -14.123749968 Ry :4FF001: 4F* -29.937388534 Ry :4F 001: 4F -29.009636711 Ry :5DD001: 5D* -7.079004915 Ry :5D 001: 5D -6.382118547 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.564472989 Ry ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4428.634127 0.000000 8694558.870097 8698987.504224 :RTO002: 2 9.184290 0.000000 199.019029 208.203319 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7034124 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.6709121 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5295692 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.90389 1.00095 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7850385 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.6772204 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5377412 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0048240 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0061256 :DIS : CHARGE DISTANCE ( 0.0061256 for atom 2 spin 1) 0.0054748 :BIG check (qbig,qrms,qtot) 0.204D-02 0.390D-02 0.547D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.45824 DISTAN 0.0041600 :CHARG: CLM CHARGE TOTAL 16.56318 DISTAN 0.0014079 :REDuction and DMIX in Broyd: 1.0891 0.2000 :INFO : Dynamic rescale 0.156D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 0.9615 Expected 0.0458 Next 0.0715 All 0.9611 :INFO : Bounds 0.160D+00 0.200D+00 0.140D+01 0.160D+00 :DIRM : MEMORY 8/8 RESCALE 1.559 RED 0.962 PRED 0.046 NEXT 0.072 :INFO : DMIXM and Projections 0.160D+00 0.715D-01 :DIRP : |BROYD|= 0.110D+00 |PRATT|= 0.735D-02 ANGLE= 176.5 DEGREES :DIRB : |BROYD|= 0.154D+00 |PRATT|= 0.124D-01 ANGLE= 150.3 DEGREES MSEC1 MIXING SCHEME WITH 0.160 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7588174 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.6946034 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5465792 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59476.857736 ------- PuN.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.58123E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.96304E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3643484E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3643484E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3013337E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3013337E-02 :DEN : DENSITY INTEGRALS = -21932.445663 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.01086 -4.01086 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.46685 -4.01086 -1.45599 v5,v5c,v5x -5.46685 -4.01086 -1.45599 :VZERY:v0,v0c,v0x -0.90168 0.00000 -0.90168 v5,v5c,v5x -0.90168 0.00000 -0.90168 :VZERX:v0,v0c,v0x -0.90168 0.00000 -0.90168 v5,v5c,v5x -0.90168 0.00000 -0.90168 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4340 E(BOTTOM)= -2.764 E(TOP)= -2.104 LOCAL ORBITAL :E1_0001: E( 1)= -0.3430 E(BOTTOM)= -1.114 E(TOP)= 0.428 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)= 0.6950 E(BOTTOM)= 0.695 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)= -0.0150 E(BOTTOM)= -0.626 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3969181 -0.3440039 -0.3440039 -0.3440039 -0.0725746 :EIG00006: 0.7779901 0.7779901 0.7779901 0.9574375 1.0744499 :EIG00011: 1.0744499 1.0744499 1.1328927 1.1328927 1.1328927 :EIG00016: 1.1649583 1.1971605 1.1971605 1.1971605 1.3500134 :EIG00021: 1.3500134 1.8709663 2.9823412 2.9823412 2.9823412 :EIG00026: 3.0250640 3.0250640 3.0250640 3.3296815 3.3296815 :EIG00031: 3.3813374 3.5347877 3.5347877 3.5347877 4.0037250 :EIG00036: 4.0037250 4.0037250 4.1315255 4.1315255 4.5786436 :EIG00041: 4.5786436 4.5786436 4.6394342 4.6394342 4.6394342 :EIG00046: 4.6496748 4.8480054 4.8480054 4.8480054 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.3969181 -2.3969181 -0.7874557 -0.7874557 -0.1495523 -0.1495523 -0.1495523 -0.1495523 -0.0725746 -0.0725746 0.7745491 0.7745491 0.7794967 0.7794967 0.7794967 0.7794967 0.9456091 0.9456091 1.0711848 1.0711848 1.0711848 1.0711848 1.0732214 1.0732214 1.1200183 1.1200183 1.1200183 1.1200183 1.1511622 1.1511622 1.1649583 1.1649583 1.1976736 1.1976736 1.1976737 1.1976737 1.2205884 1.2205884 1.3523512 1.3523512 1.3523512 1.3523512 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.556996 0.795999 1.00000000 :BAN00013: 13 0.686790 0.839857 1.00000000 :BAN00014: 14 0.686790 0.839857 1.00000000 :BAN00015: 15 0.692836 0.906623 1.00000000 :BAN00016: 16 0.692836 0.906623 1.00000000 :BAN00017: 17 0.885532 0.975191 1.00000000 :BAN00018: 18 0.885532 0.975191 1.00000000 :BAN00019: 19 0.976880 1.071185 0.83354612 :BAN00020: 20 0.976880 1.071185 0.83354612 :BAN00021: 21 0.989017 1.071185 0.66645388 :BAN00022: 22 0.989017 1.071185 0.66645388 :BAN00023: 23 1.048518 1.073221 0.00000000 :BAN00024: 24 1.048518 1.073221 0.00000000 :BAN00025: 25 1.059047 1.123519 0.00000000 :BAN00026: 26 1.059047 1.123519 0.00000000 :BAN00027: 27 1.068630 1.142458 0.00000000 Energy to separate low and high energystates: 0.50700 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.49322 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.688084 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0482 5.4000 0.6216 4.6087 0.0000 0.0000 0.0000 0.3402 0.3000 0.0000 0.0000 0.0000 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: 1.9658 -2.3644 5.0986 -0.4278 0.0465 -0.0071 0.0181 0.0324 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: 0.0824 0.7042 0.3014 0.7744 0.5751 0.7667 4.5906 0.9860 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.536164 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7430 3.6639 0.0939 0.0257 0.0000 0.0000 0.0000 0.0688 0.0519 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7099 -0.0228 0.1417 -0.2996 0.0348 -0.3652 0.0106 -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: 0.0331 0.7763 3.5223 0.7500 0.0591 0.9052 0.0151 0.9071 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.946795 :SUM : SUM OF EIGENVALUES = 4.292080787 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.497079299 Ry :2S 001: 2S -1688.051346606 Ry :2PP001: 2P* -1628.371872754 Ry :2P 001: 2P -1315.058357622 Ry :3S 001: 3S -428.155736024 Ry :3PP001: 3P* -401.120720627 Ry :3P 001: 3P -328.516259584 Ry :3DD001: 3D* -286.243124258 Ry :3D 001: 3D -271.699586946 Ry :4S 001: 4S -109.554812265 Ry :4PP001: 4P* -97.319685688 Ry :4P 001: 4P -78.175436101 Ry :4DD001: 4D* -58.856261276 Ry :4D 001: 4D -55.362383824 Ry :5S 001: 5S -23.621435037 Ry :5PP001: 5P* -18.794386417 Ry :5P 001: 5P -14.125953204 Ry :4FF001: 4F* -29.939137905 Ry :4F 001: 4F -29.011391061 Ry :5DD001: 5D* -7.081412982 Ry :5D 001: 5D -6.384597731 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.568190696 Ry ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4426.685820 0.000000 8694558.577570 8698985.263390 :RTO002: 2 9.175840 0.000000 199.017550 208.193390 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7225210 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.6862377 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5361645 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.94492 1.00055 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7588174 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.6946034 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5465792 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0061565 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0078141 :DIS : CHARGE DISTANCE ( 0.0078141 for atom 2 spin 1) 0.0069853 :BIG check (qbig,qrms,qtot) 0.260D-02 0.497D-02 0.699D-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 11.27561 DISTAN 0.0053310 :CHARG: CLM CHARGE TOTAL 16.56351 DISTAN 0.0018314 :REDuction and DMIX in Broyd: 1.0861 0.2000 :INFO : Dynamic rescale 0.154D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 1.2912 Expected 0.0715 Next 0.0434 All 1.2941 :INFO : Bounds 0.124D+00 0.200D+00 0.230D+01 0.124D+00 :DIRM : MEMORY 8/8 RESCALE 1.543 RED 1.291 PRED 0.072 NEXT 0.043 :INFO : DMIXM and Projections 0.124D+00 0.434D-01 :DIRP : |BROYD|= 0.127D+00 |PRATT|= 0.720D-02 ANGLE= 3.4 DEGREES :DIRB : |BROYD|= 0.179D+00 |PRATT|= 0.124D-01 ANGLE= 30.9 DEGREES MSEC1 MIXING SCHEME WITH 0.124 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7893156 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.6744448 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5362396 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59476.896700 ------- PuN.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.59164E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.97415E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3649966E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3649966E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3069750E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3069750E-02 :DEN : DENSITY INTEGRALS = -21932.783370 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.07071 -4.07071 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.53557 -4.07071 -1.46486 v5,v5c,v5x -5.53557 -4.07071 -1.46486 :VZERY:v0,v0c,v0x -0.90562 0.00000 -0.90562 v5,v5c,v5x -0.90562 0.00000 -0.90562 :VZERX:v0,v0c,v0x -0.90562 0.00000 -0.90562 v5,v5c,v5x -0.90562 0.00000 -0.90562 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4295 E(BOTTOM)= -2.759 E(TOP)= -2.100 LOCAL ORBITAL :E1_0001: E( 1)= -0.3370 E(BOTTOM)= -1.108 E(TOP)= 0.434 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)= 0.7050 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)= -0.0070 E(BOTTOM)= -0.618 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3916094 -0.3374416 -0.3374416 -0.3374416 -0.0644433 :EIG00006: 0.7852847 0.7852847 0.7852847 0.9634482 1.0790573 :EIG00011: 1.0790573 1.0790573 1.1421753 1.1421753 1.1421753 :EIG00016: 1.1743577 1.2023520 1.2023520 1.2023520 1.3585370 :EIG00021: 1.3585370 1.8805789 2.9924052 2.9924052 2.9924052 :EIG00026: 3.0337718 3.0337718 3.0337718 3.3390749 3.3390749 :EIG00031: 3.3912711 3.5439143 3.5439143 3.5439143 4.0131369 :EIG00036: 4.0131369 4.0131369 4.1399782 4.1399782 4.5878274 :EIG00041: 4.5878274 4.5878274 4.6490431 4.6490431 4.6490431 :EIG00046: 4.6585989 4.8581362 4.8581362 4.8581362 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.3916094 -2.3916094 -0.7813975 -0.7813975 -0.1427416 -0.1427416 -0.1427416 -0.1427416 -0.0644433 -0.0644433 0.7820049 0.7820049 0.7866533 0.7866533 0.7866533 0.7866533 0.9514188 0.9514188 1.0759033 1.0759033 1.0759033 1.0759033 1.0780252 1.0780252 1.1292515 1.1292515 1.1292515 1.1292515 1.1604911 1.1604911 1.1743577 1.1743577 1.2028551 1.2028551 1.2028551 1.2028551 1.2257018 1.2257018 1.3608969 1.3608969 1.3608969 1.3608969 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.566040 0.803640 1.00000000 :BAN00013: 13 0.695160 0.846715 1.00000000 :BAN00014: 14 0.695160 0.846715 1.00000000 :BAN00015: 15 0.701195 0.914655 1.00000000 :BAN00016: 16 0.701195 0.914655 1.00000000 :BAN00017: 17 0.894747 0.980460 1.00000000 :BAN00018: 18 0.894747 0.980460 1.00000000 :BAN00019: 19 0.982321 1.075903 0.83498967 :BAN00020: 20 0.982321 1.075903 0.83498967 :BAN00021: 21 0.994204 1.075903 0.66501033 :BAN00022: 22 0.994204 1.075903 0.66501033 :BAN00023: 23 1.053882 1.078025 0.00000000 :BAN00024: 24 1.053882 1.078025 0.00000000 :BAN00025: 25 1.064295 1.131753 0.00000000 :BAN00026: 26 1.064295 1.131753 0.00000000 :BAN00027: 27 1.073614 1.149633 0.00000000 Energy to separate low and high energystates: 0.51604 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.49842 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.667633 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0481 5.4011 0.6137 4.5951 0.0000 0.0000 0.0000 0.3390 0.2929 0.0000 0.0000 0.0000 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: 1.9659 -2.3592 5.1016 -0.4209 0.0463 0.0007 0.0181 0.0400 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: 0.0823 0.7138 0.2996 0.7814 0.5674 0.7743 4.5769 0.9906 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.531829 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7433 3.6614 0.0921 0.0254 0.0000 0.0000 0.0000 0.0683 0.0504 0.0000 0.0000 0.0000 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: 1.7105 -0.0149 0.1410 -0.2926 0.0347 -0.3582 0.0106 -0.4251 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: 0.0328 0.7814 3.5203 0.7575 0.0574 0.9139 0.0148 0.9140 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.900006 :SUM : SUM OF EIGENVALUES = 4.482284853 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.494583814 Ry :2S 001: 2S -1688.049092466 Ry :2PP001: 2P* -1628.369567011 Ry :2P 001: 2P -1315.056103050 Ry :3S 001: 3S -428.153654114 Ry :3PP001: 3P* -401.118631222 Ry :3P 001: 3P -328.514170897 Ry :3DD001: 3D* -286.241039048 Ry :3D 001: 3D -271.697505546 Ry :4S 001: 4S -109.552536684 Ry :4PP001: 4P* -97.317411356 Ry :4P 001: 4P -78.173122678 Ry :4DD001: 4D* -58.853955978 Ry :4D 001: 4D -55.360068458 Ry :5S 001: 5S -23.618859758 Ry :5PP001: 5P* -18.791766220 Ry :5P 001: 5P -14.123178482 Ry :4FF001: 4F* -29.936861933 Ry :4F 001: 4F -29.009109163 Ry :5DD001: 5D* -7.078413726 Ry :5D 001: 5D -6.381520358 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.563963586 Ry ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4428.822550 0.000000 8694558.906145 8698987.728695 :RTO002: 2 9.185952 0.000000 199.019355 208.205308 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7005185 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.6657927 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5318290 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.89814 1.00101 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7893156 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.6744448 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5362396 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0062267 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0033096 :DIS : CHARGE DISTANCE ( 0.0062267 for atom 1 spin 1) 0.0047681 :BIG check (qbig,qrms,qtot) 0.208D-02 0.353D-02 0.477D-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 11.48832 DISTAN 0.0038143 :CHARG: CLM CHARGE TOTAL 16.56313 DISTAN 0.0012625 :REDuction and DMIX in Broyd: 1.0905 0.2000 :INFO : Dynamic rescale 0.148D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.7025 Expected 0.0434 Next 0.0611 All 0.6978 :INFO : Bounds 0.178D+00 0.200D+00 0.164D+01 0.178D+00 :DIRM : MEMORY 8/8 RESCALE 1.478 RED 0.703 PRED 0.043 NEXT 0.061 :INFO : DMIXM and Projections 0.178D+00 0.611D-01 :DIRP : |BROYD|= 0.145D-02 |PRATT|= 0.707D-02 ANGLE= 167.1 DEGREES :DIRB : |BROYD|= 0.407D-02 |PRATT|= 0.122D-01 ANGLE= 113.8 DEGREES MSEC1 MIXING SCHEME WITH 0.178 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7888802 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.6748741 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5362457 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59476.849764 ------- PuN.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.59152E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.97398E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3652999E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3652999E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3069563E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3069563E-02 :DEN : DENSITY INTEGRALS = -21932.769517 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.06996 -4.06996 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.53470 -4.06996 -1.46474 v5,v5c,v5x -5.53470 -4.06996 -1.46474 :VZERY:v0,v0c,v0x -0.90557 0.00000 -0.90557 v5,v5c,v5x -0.90557 0.00000 -0.90557 :VZERX:v0,v0c,v0x -0.90557 0.00000 -0.90557 v5,v5c,v5x -0.90557 0.00000 -0.90557 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4295 E(BOTTOM)= -2.759 E(TOP)= -2.100 LOCAL ORBITAL :E1_0001: E( 1)= -0.3370 E(BOTTOM)= -1.108 E(TOP)= 0.434 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)= 0.7050 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)= -0.0080 E(BOTTOM)= -0.618 E(TOP)= 0.602 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3917081 -0.3375436 -0.3375436 -0.3375436 -0.0645999 :EIG00006: 0.7851412 0.7851412 0.7851412 0.9633338 1.0789449 :EIG00011: 1.0789449 1.0789449 1.1420499 1.1420499 1.1420499 :EIG00016: 1.1742167 1.2022196 1.2022196 1.2022196 1.3584147 :EIG00021: 1.3584147 1.8804357 2.9922465 2.9922465 2.9922465 :EIG00026: 3.0336375 3.0336375 3.0336375 3.3389476 3.3389476 :EIG00031: 3.3911327 3.5437580 3.5437580 3.5437580 4.0129791 :EIG00036: 4.0129791 4.0129791 4.1398263 4.1398263 4.5877021 :EIG00041: 4.5877021 4.5877021 4.6489035 4.6489035 4.6489035 :EIG00046: 4.6584643 4.8579926 4.8579926 4.8579926 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.3917081 -2.3917081 -0.7814965 -0.7814965 -0.1428456 -0.1428456 -0.1428456 -0.1428456 -0.0645999 -0.0645999 0.7818588 0.7818588 0.7865119 0.7865119 0.7865119 0.7865119 0.9513043 0.9513043 1.0757878 1.0757878 1.0757878 1.0757878 1.0779126 1.0779126 1.1291264 1.1291264 1.1291264 1.1291264 1.1603651 1.1603651 1.1742167 1.1742167 1.2027239 1.2027239 1.2027239 1.2027239 1.2255723 1.2255723 1.3607743 1.3607743 1.3607743 1.3607743 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.565895 0.803492 1.00000000 :BAN00013: 13 0.695011 0.846577 1.00000000 :BAN00014: 14 0.695011 0.846577 1.00000000 :BAN00015: 15 0.701045 0.914516 1.00000000 :BAN00016: 16 0.701045 0.914516 1.00000000 :BAN00017: 17 0.894620 0.980344 1.00000000 :BAN00018: 18 0.894620 0.980344 1.00000000 :BAN00019: 19 0.982206 1.075788 0.83499214 :BAN00020: 20 0.982206 1.075788 0.83499214 :BAN00021: 21 0.994088 1.075788 0.66500786 :BAN00022: 22 0.994088 1.075788 0.66500786 :BAN00023: 23 1.053767 1.077913 0.00000000 :BAN00024: 24 1.053767 1.077913 0.00000000 :BAN00025: 25 1.064180 1.131630 0.00000000 :BAN00026: 26 1.064180 1.131630 0.00000000 :BAN00027: 27 1.073499 1.149507 0.00000000 Energy to separate low and high energystates: 0.51589 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.49830 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.669417 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0481 5.4010 0.6137 4.5969 0.0000 0.0000 0.0000 0.3390 0.2930 0.0000 0.0000 0.0000 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: 1.9659 -2.3593 5.1016 -0.4210 0.0463 0.0006 0.0181 0.0398 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: 0.0823 0.7150 0.2994 0.7811 0.5674 0.7740 4.5788 0.9905 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.531592 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7433 3.6611 0.0921 0.0254 0.0000 0.0000 0.0000 0.0683 0.0504 0.0000 0.0000 0.0000 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: 1.7105 -0.0151 0.1410 -0.2927 0.0347 -0.3583 0.0106 -0.4252 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: 0.0328 0.7809 3.5200 0.7573 0.0574 0.9134 0.0148 0.9138 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.901716 :SUM : SUM OF EIGENVALUES = 4.480772875 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.494683530 Ry :2S 001: 2S -1688.049194244 Ry :2PP001: 2P* -1628.369667685 Ry :2P 001: 2P -1315.056204892 Ry :3S 001: 3S -428.153775815 Ry :3PP001: 3P* -401.118750851 Ry :3P 001: 3P -328.514295320 Ry :3DD001: 3D* -286.241157633 Ry :3D 001: 3D -271.697625511 Ry :4S 001: 4S -109.552697454 Ry :4PP001: 4P* -97.317571482 Ry :4P 001: 4P -78.173288042 Ry :4DD001: 4D* -58.854119751 Ry :4D 001: 4D -55.360233499 Ry :5S 001: 5S -23.619019961 Ry :5PP001: 5P* -18.791923704 Ry :5P 001: 5P -14.123327146 Ry :4FF001: 4F* -29.937023458 Ry :4F 001: 4F -29.009271354 Ry :5DD001: 5D* -7.078552904 Ry :5D 001: 5D -6.381656488 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.564087277 Ry ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4428.831031 0.000000 8694558.888638 8698987.719670 :RTO002: 2 9.186074 0.000000 199.019214 208.205288 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7006811 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.6675771 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5315919 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.89985 1.00099 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7888802 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.6748741 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5362457 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0053552 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0034811 :DIS : CHARGE DISTANCE ( 0.0053552 for atom 1 spin 1) 0.0044181 :BIG check (qbig,qrms,qtot) 0.179D-02 0.319D-02 0.442D-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 11.48552 DISTAN 0.0035579 :CHARG: CLM CHARGE TOTAL 16.56313 DISTAN 0.0011009 :REDuction and DMIX in Broyd: 1.0912 0.2000 :INFO : Dynamic rescale 0.147D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.9029 Expected 0.0611 Next 0.0684 All 0.8929 :INFO : Bounds 0.200D+00 0.200D+00 0.146D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.474 RED 0.903 PRED 0.061 NEXT 0.068 :INFO : DMIXM and Projections 0.200D+00 0.684D-01 :DIRP : |BROYD|= 0.165D-01 |PRATT|= 0.740D-02 ANGLE= 2.1 DEGREES :DIRB : |BROYD|= 0.238D-01 |PRATT|= 0.122D-01 ANGLE= 22.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7930648 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.6721398 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5347954 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59476.848675 ------- PuN.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.59295E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.97549E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3654402E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3654402E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3076840E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3076840E-02 :DEN : DENSITY INTEGRALS = -21932.816413 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.07814 -4.07814 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.54408 -4.07814 -1.46594 v5,v5c,v5x -5.54408 -4.07814 -1.46594 :VZERY:v0,v0c,v0x -0.90610 0.00000 -0.90610 v5,v5c,v5x -0.90610 0.00000 -0.90610 :VZERX:v0,v0c,v0x -0.90610 0.00000 -0.90610 v5,v5c,v5x -0.90610 0.00000 -0.90610 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4285 E(BOTTOM)= -2.758 E(TOP)= -2.099 LOCAL ORBITAL :E1_0001: E( 1)= -0.3360 E(BOTTOM)= -1.106 E(TOP)= 0.434 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)= 0.7050 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)= -0.0060 E(BOTTOM)= -0.616 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3909794 -0.3366444 -0.3366444 -0.3366444 -0.0634887 :EIG00006: 0.7861385 0.7861385 0.7861385 0.9641589 1.0795816 :EIG00011: 1.0795816 1.0795816 1.1433200 1.1433200 1.1433200 :EIG00016: 1.1755033 1.2029387 1.2029387 1.2029387 1.3595804 :EIG00021: 1.3595804 1.8817846 2.9936674 2.9936674 2.9936674 :EIG00026: 3.0348617 3.0348617 3.0348617 3.3402533 3.3402533 :EIG00031: 3.3924900 3.5450183 3.5450183 3.5450183 4.0143764 :EIG00036: 4.0143764 4.0143764 4.1410527 4.1410527 4.5889577 :EIG00041: 4.5889577 4.5889577 4.6502875 4.6502875 4.6502875 :EIG00046: 4.6596746 4.8593782 4.8593782 4.8593782 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.3909794 -2.3909794 -0.7806660 -0.7806660 -0.1419127 -0.1419127 -0.1419127 -0.1419127 -0.0634887 -0.0634887 0.7828781 0.7828781 0.7874905 0.7874905 0.7874905 0.7874905 0.9521033 0.9521033 1.0764410 1.0764410 1.0764410 1.0764410 1.0785757 1.0785757 1.1303909 1.1303909 1.1303909 1.1303909 1.1616406 1.1616406 1.1755033 1.1755033 1.2034411 1.2034411 1.2034411 1.2034411 1.2262781 1.2262781 1.3619429 1.3619429 1.3619429 1.3619429 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.567131 0.804537 1.00000000 :BAN00013: 13 0.696155 0.847515 1.00000000 :BAN00014: 14 0.696155 0.847515 1.00000000 :BAN00015: 15 0.702187 0.915598 1.00000000 :BAN00016: 16 0.702187 0.915598 1.00000000 :BAN00017: 17 0.895878 0.981069 1.00000000 :BAN00018: 18 0.895878 0.981069 1.00000000 :BAN00019: 19 0.982931 1.076441 0.83519569 :BAN00020: 20 0.982931 1.076441 0.83519569 :BAN00021: 21 0.994796 1.076441 0.66480431 :BAN00022: 22 0.994796 1.076441 0.66480431 :BAN00023: 23 1.054503 1.078576 0.00000000 :BAN00024: 24 1.054503 1.078576 0.00000000 :BAN00025: 25 1.064900 1.132761 0.00000000 :BAN00026: 26 1.064900 1.132761 0.00000000 :BAN00027: 27 1.074185 1.150490 0.00000000 Energy to separate low and high energystates: 0.51713 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.49902 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.666129 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0481 5.4015 0.6128 4.5942 0.0000 0.0000 0.0000 0.3389 0.2921 0.0000 0.0000 0.0000 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: 1.9659 -2.3586 5.1020 -0.4201 0.0463 0.0016 0.0181 0.0409 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: 0.0822 0.7130 0.2995 0.7795 0.5665 0.7762 4.5760 0.9912 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.532422 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7433 3.6621 0.0919 0.0254 0.0000 0.0000 0.0000 0.0683 0.0502 0.0000 0.0000 0.0000 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: 1.7106 -0.0140 0.1409 -0.2917 0.0347 -0.3574 0.0106 -0.4242 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0327 0.7836 3.5212 0.7584 0.0572 0.9158 0.0148 0.9144 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.896660 :SUM : SUM OF EIGENVALUES = 4.508708993 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.494331493 Ry :2S 001: 2S -1688.048873197 Ry :2PP001: 2P* -1628.369339967 Ry :2P 001: 2P -1315.055883809 Ry :3S 001: 3S -428.153478759 Ry :3PP001: 3P* -401.118452631 Ry :3P 001: 3P -328.513997684 Ry :3DD001: 3D* -286.240859839 Ry :3D 001: 3D -271.697328344 Ry :4S 001: 4S -109.552379837 Ry :4PP001: 4P* -97.317253958 Ry :4P 001: 4P -78.172966120 Ry :4DD001: 4D* -58.853798694 Ry :4D 001: 4D -55.359911302 Ry :5S 001: 5S -23.618664076 Ry :5PP001: 5P* -18.791561701 Ry :5P 001: 5P -14.122944163 Ry :4FF001: 4F* -29.936705892 Ry :4F 001: 4F -29.008953106 Ry :5DD001: 5D* -7.078139215 Ry :5D 001: 5D -6.381232147 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.563470610 Ry ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4429.134791 0.000000 8694558.929939 8698988.064730 :RTO002: 2 9.187142 0.000000 199.019384 208.206525 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.6980831 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.6642895 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5324225 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.89480 1.00104 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7930648 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.6721398 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5347954 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0056482 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017820 :DIS : CHARGE DISTANCE ( 0.0056482 for atom 1 spin 1) 0.0037151 :BIG check (qbig,qrms,qtot) 0.188D-02 0.296D-02 0.372D-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 11.51440 DISTAN 0.0030821 :CHARG: CLM CHARGE TOTAL 16.56308 DISTAN 0.0010319 :REDuction and DMIX in Broyd: 1.0926 0.2000 :INFO : Dynamic rescale 0.147D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.9025 Expected 0.0684 Next 0.1350 All 0.9121 :INFO : Bounds 0.219D+00 0.200D+00 0.740D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.467 RED 0.902 PRED 0.068 NEXT 0.135 :INFO : DMIXM and Projections 0.200D+00 0.135D+00 :DIRP : |BROYD|= 0.748D-01 |PRATT|= 0.638D-02 ANGLE= 1.9 DEGREES :DIRB : |BROYD|= 0.111D+00 |PRATT|= 0.111D-01 ANGLE= 24.3 DEGREES, STEP= 0.845D+00 MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8123147 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.6582071 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5294782 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59476.840366 ------- PuN.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.59931E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.98259E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3653128E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3653128E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3116130E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3116130E-02 :DEN : DENSITY INTEGRALS = -21932.947158 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.11536 -4.11536 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.58670 -4.11536 -1.47135 v5,v5c,v5x -5.58670 -4.11536 -1.47135 :VZERY:v0,v0c,v0x -0.90853 0.00000 -0.90853 v5,v5c,v5x -0.90853 0.00000 -0.90853 :VZERX:v0,v0c,v0x -0.90853 0.00000 -0.90853 v5,v5c,v5x -0.90853 0.00000 -0.90853 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4260 E(BOTTOM)= -2.755 E(TOP)= -2.097 LOCAL ORBITAL :E1_0001: E( 1)= -0.3320 E(BOTTOM)= -1.102 E(TOP)= 0.438 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)= 0.7100 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)= -0.0010 E(BOTTOM)= -0.610 E(TOP)= 0.608 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3883282 -0.3330475 -0.3330475 -0.3330475 -0.0580207 :EIG00006: 0.7907733 0.7907733 0.7907733 0.9672895 1.0817088 :EIG00011: 1.0817088 1.0817088 1.1489496 1.1489496 1.1489496 :EIG00016: 1.1814475 1.2058428 1.2058428 1.2058428 1.3647144 :EIG00021: 1.3647144 1.8876828 3.0001408 3.0001408 3.0001408 :EIG00026: 3.0401843 3.0401843 3.0401843 3.3459801 3.3459801 :EIG00031: 3.3986687 3.5507655 3.5507655 3.5507655 4.0206332 :EIG00036: 4.0206332 4.0206332 4.1463948 4.1463948 4.5945451 :EIG00041: 4.5945451 4.5945451 4.6561975 4.6561975 4.6561975 :EIG00046: 4.6651998 4.8656798 4.8656798 4.8656798 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.3883282 -2.3883282 -0.7774539 -0.7774539 -0.1381233 -0.1381233 -0.1381233 -0.1381233 -0.0580207 -0.0580207 0.7876792 0.7876792 0.7919838 0.7919838 0.7919838 0.7919838 0.9550907 0.9550907 1.0787038 1.0787038 1.0787038 1.0787038 1.0808460 1.0808460 1.1359844 1.1359844 1.1359844 1.1359844 1.1673053 1.1673053 1.1814475 1.1814475 1.2063208 1.2063208 1.2063208 1.2063208 1.2290733 1.2290733 1.3670929 1.3670929 1.3670929 1.3670929 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.572930 0.809495 1.00000000 :BAN00013: 13 0.701657 0.851758 1.00000000 :BAN00014: 14 0.701657 0.851758 1.00000000 :BAN00015: 15 0.707694 0.920544 1.00000000 :BAN00016: 16 0.707694 0.920544 1.00000000 :BAN00017: 17 0.901122 0.983678 1.00000000 :BAN00018: 18 0.901122 0.983678 1.00000000 :BAN00019: 19 0.985545 1.078704 0.83628844 :BAN00020: 20 0.985545 1.078704 0.83628844 :BAN00021: 21 0.997148 1.078704 0.66371156 :BAN00022: 22 0.997148 1.078704 0.66371156 :BAN00023: 23 1.057209 1.080846 0.00000000 :BAN00024: 24 1.057209 1.080846 0.00000000 :BAN00025: 25 1.067510 1.137624 0.00000000 :BAN00026: 26 1.067510 1.137624 0.00000000 :BAN00027: 27 1.076600 1.154635 0.00000000 Energy to separate low and high energystates: 0.52293 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.50161 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.653387 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0482 5.4017 0.6081 4.5859 0.0000 0.0000 0.0000 0.3383 0.2878 0.0000 0.0000 0.0000 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: 1.9660 -2.3560 5.1044 -0.4163 0.0462 0.0069 0.0182 0.0460 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: 0.0822 0.7173 0.2973 0.7826 0.5618 0.7809 4.5677 0.9933 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.522354 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7433 3.6535 0.0907 0.0252 0.0000 0.0000 0.0000 0.0679 0.0492 0.0000 0.0000 0.0000 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: 1.7108 -0.0086 0.1403 -0.2878 0.0346 -0.3534 0.0106 -0.4204 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: 0.0325 0.7890 3.5132 0.7637 0.0561 0.9194 0.0147 0.9174 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.859787 :SUM : SUM OF EIGENVALUES = 4.601768890 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.493630171 Ry :2S 001: 2S -1688.048392480 Ry :2PP001: 2P* -1628.368810506 Ry :2P 001: 2P -1315.055402488 Ry :3S 001: 3S -428.153180716 Ry :3PP001: 3P* -401.118145178 Ry :3P 001: 3P -328.513696648 Ry :3DD001: 3D* -286.240554809 Ry :3D 001: 3D -271.697028508 Ry :4S 001: 4S -109.551957311 Ry :4PP001: 4P* -97.316831924 Ry :4P 001: 4P -78.172519211 Ry :4DD001: 4D* -58.853357737 Ry :4D 001: 4D -55.359464342 Ry :5S 001: 5S -23.618067846 Ry :5PP001: 5P* -18.790933223 Ry :5P 001: 5P -14.122204739 Ry :4FF001: 4F* -29.936290924 Ry :4F 001: 4F -29.008534340 Ry :5DD001: 5D* -7.077230855 Ry :5D 001: 5D -6.380265192 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.559901018 Ry ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4430.932489 0.000000 8694559.073497 8698990.005986 :RTO002: 2 9.190294 0.000000 199.020410 208.210703 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.6840203 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.6515520 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5223539 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.85793 1.00141 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8123147 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.6582071 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5294782 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0047046 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0053660 :DIS : CHARGE DISTANCE ( 0.0053660 for atom 2 spin 1) 0.0050353 :BIG check (qbig,qrms,qtot) 0.179D-02 0.357D-02 0.504D-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 11.64705 DISTAN 0.0040646 :CHARG: CLM CHARGE TOTAL 16.56285 DISTAN 0.0013499 :REDuction and DMIX in Broyd: 1.0900 0.2000 :INFO : Dynamic rescale 0.146D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 1.3135 Expected 0.1350 Next 0.1089 All 1.3116 :INFO : Bounds 0.152D+00 0.200D+00 0.918D+00 0.152D+00 :DIRM : MEMORY 8/8 RESCALE 1.461 RED 1.313 PRED 0.135 NEXT 0.109 :INFO : DMIXM and Projections 0.152D+00 0.109D+00 :DIRP : |BROYD|= 0.100D+00 |PRATT|= 0.639D-02 ANGLE= 3.3 DEGREES :DIRB : |BROYD|= 0.146D+00 |PRATT|= 0.111D-01 ANGLE= 32.8 DEGREES, STEP= 0.640D+00 MSEC1 MIXING SCHEME WITH 0.152 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8378117 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.6407783 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5214099 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59476.831524 ------- PuN.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuN-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.26911 9.26911 9.26911 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 199.09214 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.60794E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.99194E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3658056E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3658056E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3166643E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3166643E-02 :DEN : DENSITY INTEGRALS = -21933.168856 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.16524 -4.16524 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.64381 -4.16524 -1.47858 v5,v5c,v5x -5.64381 -4.16524 -1.47858 :VZERY:v0,v0c,v0x -0.91176 0.00000 -0.91176 v5,v5c,v5x -0.91176 0.00000 -0.91176 :VZERX:v0,v0c,v0x -0.91176 0.00000 -0.91176 v5,v5c,v5x -0.91176 0.00000 -0.91176 ------- PuN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4215 E(BOTTOM)= -2.750 E(TOP)= -2.093 LOCAL ORBITAL :E1_0001: E( 1)= -0.3270 E(BOTTOM)= -1.096 E(TOP)= 0.442 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7500 E(BOTTOM)= 0.750 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)= 0.0070 E(BOTTOM)= -0.602 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= 8.83 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3843096 -0.3278730 -0.3278730 -0.3278730 -0.0510385 :EIG00006: 0.7968596 0.7968596 0.7968596 0.9718796 1.0850491 :EIG00011: 1.0850491 1.0850491 1.1566045 1.1566045 1.1566045 :EIG00016: 1.1893299 1.2099130 1.2099130 1.2099130 1.3717221 :EIG00021: 1.3717221 1.8955354 3.0084805 3.0084805 3.0084805 :EIG00026: 3.0474419 3.0474419 3.0474419 3.3537913 3.3537913 :EIG00031: 3.4069458 3.5583619 3.5583619 3.5583619 4.0282790 :EIG00036: 4.0282790 4.0282790 4.1536106 4.1536106 4.6021392 :EIG00041: 4.6021392 4.6021392 4.6642991 4.6642991 4.6642991 :EIG00046: 4.6725887 4.8741268 4.8741268 4.8741268 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuN.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: -2.3843096 -2.3843096 -0.7727445 -0.7727445 -0.1327179 -0.1327179 -0.1327179 -0.1327179 -0.0510385 -0.0510385 0.7939422 0.7939422 0.7979177 0.7979177 0.7979177 0.7979177 0.9594915 0.9594915 1.0821727 1.0821727 1.0821727 1.0821727 1.0843689 1.0843689 1.1435966 1.1435966 1.1435966 1.1435966 1.1750010 1.1750010 1.1893299 1.1893299 1.2103754 1.2103754 1.2103754 1.2103754 1.2330503 1.2330503 1.3741202 1.3741202 1.3741202 1.3741202 ******************************************************** ------- PuN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.580554 0.815941 1.00000000 :BAN00013: 13 0.708788 0.857398 1.00000000 :BAN00014: 14 0.708788 0.857398 1.00000000 :BAN00015: 15 0.714821 0.927041 1.00000000 :BAN00016: 16 0.714821 0.927041 1.00000000 :BAN00017: 17 0.907492 0.987585 1.00000000 :BAN00018: 18 0.907492 0.987585 1.00000000 :BAN00019: 19 0.989472 1.082173 0.83789576 :BAN00020: 20 0.989472 1.082173 0.83789576 :BAN00021: 21 1.000751 1.082173 0.66210424 :BAN00022: 22 1.000751 1.082173 0.66210424 :BAN00023: 23 1.061255 1.084369 0.00000000 :BAN00024: 24 1.061255 1.084369 0.00000000 :BAN00025: 25 1.071448 1.144350 0.00000000 :BAN00026: 26 1.071448 1.144350 0.00000000 :BAN00027: 27 1.080305 1.160379 0.00000000 Energy to separate low and high energystates: 0.53055 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.50553 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY = 0.95177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.632989 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0481 5.4009 0.6004 4.5740 0.0000 0.0000 0.0000 0.3370 0.2811 0.0000 0.0000 0.0000 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: 1.9661 -2.3521 5.1072 -0.4108 0.0462 0.0136 0.0182 0.0526 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: 0.0820 0.7210 0.2937 0.7913 0.5543 0.7868 4.5559 0.9962 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.507322 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7433 3.6404 0.0890 0.0250 0.0000 0.0000 0.0000 0.0675 0.0477 0.0000 0.0000 0.0000 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: 1.7112 -0.0017 0.1397 -0.2822 0.0345 -0.3477 0.0105 -0.4150 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: 0.0321 0.7981 3.5007 0.7702 0.0545 0.9259 0.0144 0.9227 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.803043 :SUM : SUM OF EIGENVALUES = 4.717080822 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuN.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.492203743 Ry :2S 001: 2S -1688.047208080 Ry :2PP001: 2P* -1628.367573064 Ry :2P 001: 2P -1315.054217603 Ry :3S 001: 3S -428.152196100 Ry :3PP001: 3P* -401.117150177 Ry :3P 001: 3P -328.512708976 Ry :3DD001: 3D* -286.239562429 Ry :3D 001: 3D -271.696041850 Ry :4S 001: 4S -109.550832292 Ry :4PP001: 4P* -97.315707307 Ry :4P 001: 4P -78.171362875 Ry :4DD001: 4D* -58.852207521 Ry :4D 001: 4D -55.358305933 Ry :5S 001: 5S -23.616660938 Ry :5PP001: 5P* -18.789480892 Ry :5P 001: 5P -14.120597516 Ry :4FF001: 4F* -29.935167555 Ry :4F 001: 4F -29.007406051 Ry :5DD001: 5D* -7.075401548 Ry :5D 001: 5D -6.378359217 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.555882312 Ry ------- PuN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4433.005588 0.000000 8694559.349312 8698992.354900 :RTO002: 2 9.196616 0.000000 199.021795 208.218411 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.6627066 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.6311594 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5073220 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.80119 1.00197 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8378117 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.6407783 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5214099 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0068882 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0105899 :DIS : CHARGE DISTANCE ( 0.0105899 for atom 2 spin 1) 0.0087390 :BIG check (qbig,qrms,qtot) 0.353D-02 0.632D-02 0.874D-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 11.82442 DISTAN 0.0070683 :CHARG: CLM CHARGE TOTAL 16.56254 DISTAN 0.0023908 :REDuction and DMIX in Broyd: 1.0827 0.2000 :INFO : Dynamic rescale 0.145D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 1.7551 Expected 0.1089 Next 0.0418 All 1.7606 :INFO : Bounds 0.866D-01 0.200D+00 0.240D+01 0.866D-01 :DIRM : MEMORY 8/8 RESCALE 1.450 RED 1.755 PRED 0.109 NEXT 0.042 :INFO : DMIXM and Projections 0.866D-01 0.418D-01 :DIRP : |BROYD|= 0.175D+00 |PRATT|= 0.626D-02 ANGLE= 176.4 DEGREES :DIRB : |BROYD|= 0.256D+00 |PRATT|= 0.111D-01 ANGLE= 144.2 DEGREES, STEP= 0.774D+00 MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7929041 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.6714491 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5356468 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59476.832295