------- Pu.scf0 -------- --------- :ITE020: 20. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.60004E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5015924E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5015924E-04 :DEN : DENSITY INTEGRALS = -21873.368174 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.81985 -2.81985 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.81323 -2.81985 -0.99339 v5,v5c,v5x -3.81323 -2.81985 -0.99339 :VZERY:v0,v0c,v0x -0.82624 0.00000 -0.82624 v5,v5c,v5x -0.82624 0.00000 -0.82624 :VZERX:v0,v0c,v0x -0.82624 0.00000 -0.82624 v5,v5c,v5x -0.82624 0.00000 -0.82624 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.4775 E(BOTTOM)= -2.750 E(TOP)= -2.205 LOCAL ORBITAL :E1_0001: E( 1)= -0.4100 E(BOTTOM)= -1.090 E(TOP)= 0.270 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7200 E(BOTTOM)= 0.720 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6600 E(BOTTOM)= 0.660 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4564725 -0.3487056 -0.3487056 -0.3487056 0.5798899 :EIG00006: 0.8848155 0.9559050 0.9559050 0.9559050 1.0444162 :EIG00011: 1.0444162 1.0444162 1.1306754 1.1306754 1.1306754 :EIG00016: 1.4352721 1.4352721 1.9655227 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4564725 -2.4564725 -0.7784334 -0.7784334 -0.1340782 -0.1340782 -0.1340782 -0.1340782 0.5798899 0.5798899 0.8759758 0.8759758 0.9282622 0.9282622 0.9282622 0.9282622 0.9870044 0.9870044 1.0398422 1.0398422 1.0630615 1.0630615 1.0630615 1.0630615 1.1166382 1.1166382 1.1166382 1.1166382 1.1526066 1.1526066 1.4383437 1.4383437 1.4383437 1.4383437 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.277186 -0.134078 1.00000000 :BAN00009: 9 0.579890 0.867312 1.00000000 :BAN00010: 10 0.579890 0.867312 1.00000000 :BAN00011: 11 0.801948 0.916697 1.00000000 :BAN00012: 12 0.801948 0.916697 1.00000000 :BAN00013: 13 0.893482 0.948965 1.00000000 :BAN00014: 14 0.893482 0.948965 1.00000000 :BAN00015: 15 0.927380 0.962164 0.98746762 :BAN00016: 16 0.927380 0.962164 0.98746762 :BAN00017: 17 0.952944 1.013491 0.01253238 :BAN00018: 18 0.952944 1.013491 0.01253238 :BAN00019: 19 0.990881 1.039842 0.00000000 :BAN00020: 20 0.990881 1.039842 0.00000000 :BAN00021: 21 1.007572 1.063062 0.00000000 :BAN00022: 22 1.007572 1.063062 0.00000000 :BAN00023: 23 1.033142 1.067026 0.00000000 Energy to separate low and high energystates: 0.52989 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.45589 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.95997 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155430 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1287 5.3096 0.7331 4.9805 0.0000 0.0000 0.0000 0.2801 0.4770 0.0000 0.0000 0.0000 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: 1.9641 -2.4288 5.2033 -0.4614 0.0146 -0.2945 0.0048 -0.3269 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: 0.1647 0.7976 0.1063 0.8526 0.7185 0.8474 4.9757 0.9440 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = -0.572464214 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.425625492 Ry :2S 001: 2S -1688.617011894 Ry :2PP001: 2P* -1628.769385080 Ry :2P 001: 2P -1315.293062505 Ry :3S 001: 3S -428.361937987 Ry :3PP001: 3P* -401.273806830 Ry :3P 001: 3P -328.626124150 Ry :3DD001: 3D* -286.330656115 Ry :3D 001: 3D -271.783415889 Ry :4S 001: 4S -109.690751852 Ry :4PP001: 4P* -97.429551561 Ry :4P 001: 4P -78.281617982 Ry :4DD001: 4D* -58.940430483 Ry :4D 001: 4D -55.446241164 Ry :5S 001: 5S -23.688062441 Ry :5PP001: 5P* -18.855856932 Ry :5P 001: 5P -14.198857195 Ry :4FF001: 4F* -30.004648366 Ry :4F 001: 4F -29.076918760 Ry :5DD001: 5D* -7.147034145 Ry :5D 001: 5D -6.451321844 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23749.854748 0.000000 45339238.298206 45362988.152953 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8445594 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.1541597 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99872 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0572887 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.9427113 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2697627 :DIS : CHARGE DISTANCE ( 0.2697627 for atom 1 spin 1) 0.2697627 :BIG check (qbig,qrms,qtot) 0.899D-01 0.191D+00 0.270D+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 3.36286 DISTAN 0.0032499 :CHARG: CLM CHARGE TOTAL 12.47799 DISTAN 0.0346373 :REDuction and DMIX in Broyd: 0.6830 0.1366 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0520025 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.9479975 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59384.164862 ------- Pu.scf0 -------- --------- :ITE021: 21. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.59939E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5070288E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5070288E-04 :DEN : DENSITY INTEGRALS = -21874.112331 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.81654 -2.81654 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.80985 -2.81654 -0.99331 v5,v5c,v5x -3.80985 -2.81654 -0.99331 :VZERY:v0,v0c,v0x -0.82592 0.00000 -0.82592 v5,v5c,v5x -0.82592 0.00000 -0.82592 :VZERX:v0,v0c,v0x -0.82592 0.00000 -0.82592 v5,v5c,v5x -0.82592 0.00000 -0.82592 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.4750 E(BOTTOM)= -2.750 E(TOP)= -2.200 LOCAL ORBITAL :E1_0001: E( 1)= -0.4100 E(BOTTOM)= -1.090 E(TOP)= 0.270 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7200 E(BOTTOM)= 0.720 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6600 E(BOTTOM)= 0.660 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4530800 -0.3463123 -0.3463123 -0.3463123 0.5798709 :EIG00006: 0.8880015 0.9597272 0.9597272 0.9597272 1.0489968 :EIG00011: 1.0489968 1.0489968 1.1311234 1.1311234 1.1311234 :EIG00016: 1.4360839 1.4360839 1.9668851 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4530800 -2.4530800 -0.7756679 -0.7756679 -0.1318730 -0.1318730 -0.1318730 -0.1318730 0.5798709 0.5798709 0.8792907 0.8792907 0.9322597 0.9322597 0.9322597 0.9322597 0.9907154 0.9907154 1.0443105 1.0443105 1.0675137 1.0675137 1.0675137 1.0675137 1.1171138 1.1171138 1.1171138 1.1171138 1.1530226 1.1530226 1.4391439 1.4391439 1.4391439 1.4391439 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.275400 -0.131873 1.00000000 :BAN00009: 9 0.579871 0.868285 1.00000000 :BAN00010: 10 0.579871 0.868285 1.00000000 :BAN00011: 11 0.802053 0.920499 1.00000000 :BAN00012: 12 0.802053 0.920499 1.00000000 :BAN00013: 13 0.896135 0.953164 1.00000000 :BAN00014: 14 0.896135 0.953164 1.00000000 :BAN00015: 15 0.931354 0.966143 0.98892559 :BAN00016: 16 0.931354 0.966143 0.98892559 :BAN00017: 17 0.957231 1.017248 0.01107441 :BAN00018: 18 0.957231 1.017248 0.01107441 :BAN00019: 19 0.994373 1.044310 0.00000000 :BAN00020: 20 0.994373 1.044310 0.00000000 :BAN00021: 21 1.011220 1.067514 0.00000000 :BAN00022: 22 1.011220 1.067514 0.00000000 :BAN00023: 23 1.037221 1.071462 0.00000000 Energy to separate low and high energystates: 0.52987 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.45973 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.96058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.139624 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1289 5.3085 0.7370 4.9617 0.0000 0.0000 0.0000 0.2816 0.4796 0.0000 0.0000 0.0000 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: 1.9640 -2.4253 5.2010 -0.4593 0.0147 -0.2927 0.0048 -0.3250 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: 0.1649 0.7984 0.1075 0.8545 0.7223 0.8493 4.9569 0.9473 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = -0.495583241 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.415223443 Ry :2S 001: 2S -1688.606609866 Ry :2PP001: 2P* -1628.758981711 Ry :2P 001: 2P -1315.282661122 Ry :3S 001: 3S -428.351739163 Ry :3PP001: 3P* -401.263576333 Ry :3P 001: 3P -328.615978880 Ry :3DD001: 3D* -286.320416648 Ry :3D 001: 3D -271.773196837 Ry :4S 001: 4S -109.681499154 Ry :4PP001: 4P* -97.420288272 Ry :4P 001: 4P -78.272545068 Ry :4DD001: 4D* -58.931331205 Ry :4D 001: 4D -55.437196095 Ry :5S 001: 5S -23.680366281 Ry :5PP001: 5P* -18.848290826 Ry :5P 001: 5P -14.191721785 Ry :4FF001: 4F* -29.995504510 Ry :4F 001: 4F -29.067802958 Ry :5DD001: 5D* -7.140374964 Ry :5D 001: 5D -6.444821677 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23738.186586 0.000000 45339225.531433 45362963.718019 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8603655 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.1383492 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99871 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0520025 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.9479975 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2414397 :DIS : CHARGE DISTANCE ( 0.2414397 for atom 1 spin 1) 0.2414397 :BIG check (qbig,qrms,qtot) 0.805D-01 0.171D+00 0.241D+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 3.36223 DISTAN 0.0030458 :CHARG: CLM CHARGE TOTAL 12.47805 DISTAN 0.0310984 :REDuction and DMIX in Broyd: 0.7170 0.1434 :INFO : Dynamic rescale 0.713D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9177 Expected 1.0000 Next 0.2700 All 0.8986 :INFO : Bounds 0.278D-01 0.200D+00 0.370D+00 0.278D-01 :DIRM : MEMORY 1/8 RESCALE 7.127 RED 0.918 PRED 1.000 NEXT 0.270 :INFO : DMIXM and Projections 0.278D-01 0.270D+00 :DIRP : |BROYD|= 0.647D-01 |PRATT|= 0.775D-02 ANGLE= 0.2 DEGREES :DIRB : |BROYD|= 0.454D+00 |PRATT|= 0.546D-01 ANGLE= 0.2 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0079551 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.9920449 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59384.127921 ------- Pu.scf0 -------- --------- :ITE022: 22. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.59402E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5584841E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5584841E-04 :DEN : DENSITY INTEGRALS = -21880.173265 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.78894 -2.78894 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.78165 -2.78894 -0.99271 v5,v5c,v5x -3.78165 -2.78894 -0.99271 :VZERY:v0,v0c,v0x -0.82327 0.00000 -0.82327 v5,v5c,v5x -0.82327 0.00000 -0.82327 :VZERX:v0,v0c,v0x -0.82327 0.00000 -0.82327 v5,v5c,v5x -0.82327 0.00000 -0.82327 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.725 E(TOP)= -2.165 LOCAL ORBITAL :E1_0001: E( 1)= -0.3900 E(BOTTOM)= -1.080 E(TOP)= 0.300 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)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4252169 -0.3266685 -0.3266685 -0.3266685 0.5797164 :EIG00006: 0.9136391 0.9907493 0.9907493 0.9907493 1.0863751 :EIG00011: 1.0863751 1.0863751 1.1347401 1.1347401 1.1347401 :EIG00016: 1.4426926 1.4426926 1.9760003 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4252169 -2.4252169 -0.7529571 -0.7529571 -0.1137796 -0.1137796 -0.1137796 -0.1137796 0.5797164 0.5797164 0.9058878 0.9058878 0.9646105 0.9646105 0.9646105 0.9646105 1.0208873 1.0208873 1.0808165 1.0808165 1.1039357 1.1039357 1.1039357 1.1039357 1.1209456 1.1209456 1.1209456 1.1209456 1.1563882 1.1563882 1.4456631 1.4456631 1.4456631 1.4456631 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.260798 -0.113780 1.00000000 :BAN00009: 9 0.579716 0.879290 1.00000000 :BAN00010: 10 0.579716 0.879290 1.00000000 :BAN00011: 11 0.802841 0.951166 1.00000000 :BAN00012: 12 0.802841 0.951166 1.00000000 :BAN00013: 13 0.916668 0.987164 1.00000000 :BAN00014: 14 0.916668 0.987164 1.00000000 :BAN00015: 15 0.963425 0.998347 0.99701927 :BAN00016: 16 0.963425 0.998347 0.99701927 :BAN00017: 17 0.992011 1.045297 0.00297845 :BAN00018: 18 0.992011 1.045297 0.00297845 :BAN00019: 19 1.022612 1.080816 0.00000000 :BAN00020: 20 1.022612 1.080816 0.00000000 :BAN00021: 21 1.040712 1.103936 0.00000000 :BAN00022: 22 1.040712 1.103936 0.00000000 :BAN00023: 23 1.070468 1.104100 0.00000000 Energy to separate low and high energystates: 0.52972 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.49268 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.97637 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.019168 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1290 5.3004 0.7812 4.8047 0.0000 0.0000 0.0000 0.2949 0.5119 0.0000 0.0000 0.0000 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: 1.9632 -2.3965 5.1825 -0.4422 0.0153 -0.2773 0.0049 -0.3092 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: 0.1658 0.8039 0.1179 0.8729 0.7659 0.8638 4.7998 0.9766 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.176975785 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.331247186 Ry :2S 001: 2S -1688.522486699 Ry :2PP001: 2P* -1628.674884570 Ry :2P 001: 2P -1315.198543360 Ry :3S 001: 3S -428.269011062 Ry :3PP001: 3P* -401.180612940 Ry :3P 001: 3P -328.533664540 Ry :3DD001: 3D* -286.237386036 Ry :3D 001: 3D -271.690318068 Ry :4S 001: 4S -109.606162226 Ry :4PP001: 4P* -97.344869861 Ry :4P 001: 4P -78.198621674 Ry :4DD001: 4D* -58.857201327 Ry :4D 001: 4D -55.363491961 Ry :5S 001: 5S -23.617340473 Ry :5PP001: 5P* -18.786314010 Ry :5P 001: 5P -14.133209210 Ry :4FF001: 4F* -29.921012401 Ry :4F 001: 4F -28.993531472 Ry :5DD001: 5D* -7.085746898 Ry :5D 001: 5D -6.391487203 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23637.080991 0.000000 45339125.263819 45362762.344810 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9808217 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0178547 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99868 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0079551 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.9920449 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0334495 :DIS : CHARGE DISTANCE ( 0.0334495 for atom 1 spin 1) 0.0334495 :BIG check (qbig,qrms,qtot) 0.111D-01 0.237D-01 0.334D-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 3.35685 DISTAN 0.0018011 :CHARG: CLM CHARGE TOTAL 12.47846 DISTAN 0.0080120 :REDuction and DMIX in Broyd: 1.0353 0.2000 :INFO : Dynamic rescale 0.592D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.4561 Expected 0.2700 Next 0.9663 All 0.2652 :INFO : Bounds 0.556D-01 0.200D+00 0.103D+00 0.556D-01 :DIRM : MEMORY 2/8 RESCALE 5.923 RED 0.456 PRED 0.270 NEXT 0.966 :INFO : DMIXM and Projections 0.556D-01 0.966D+00 :DIRP : |BROYD|= 0.111D-01 |PRATT|= 0.762D-02 ANGLE= 8.9 DEGREES :DIRB : |BROYD|= 0.502D-01 |PRATT|= 0.289D-01 ANGLE= 27.3 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0038141 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.9961859 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59383.785749 ------- Pu.scf0 -------- --------- :ITE023: 23. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.59356E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5771300E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5771300E-04 :DEN : DENSITY INTEGRALS = -21880.490990 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.78647 -2.78647 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77926 -2.78647 -0.99279 v5,v5c,v5x -3.77926 -2.78647 -0.99279 :VZERY:v0,v0c,v0x -0.82304 0.00000 -0.82304 v5,v5c,v5x -0.82304 0.00000 -0.82304 :VZERX:v0,v0c,v0x -0.82304 0.00000 -0.82304 v5,v5c,v5x -0.82304 0.00000 -0.82304 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.4425 E(BOTTOM)= -2.720 E(TOP)= -2.165 LOCAL ORBITAL :E1_0001: E( 1)= -0.3900 E(BOTTOM)= -1.080 E(TOP)= 0.300 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)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4231731 -0.3252208 -0.3252208 -0.3252208 0.5796811 :EIG00006: 0.9153510 0.9929317 0.9929317 0.9929317 1.0890804 :EIG00011: 1.0890804 1.0890804 1.1349784 1.1349784 1.1349784 :EIG00016: 1.4431827 1.4431827 1.9767390 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4231731 -2.4231731 -0.7512804 -0.7512804 -0.1124476 -0.1124476 -0.1124476 -0.1124476 0.5796811 0.5796811 0.9076718 0.9076718 0.9668944 0.9668944 0.9668944 0.9668944 1.0230058 1.0230058 1.0834582 1.0834582 1.1065666 1.1065666 1.1065666 1.1065666 1.1212010 1.1212010 1.1212010 1.1212010 1.1566067 1.1566067 1.4461459 1.4461459 1.4461459 1.4461459 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.259729 -0.112448 1.00000000 :BAN00009: 9 0.579681 0.879981 1.00000000 :BAN00010: 10 0.579681 0.879981 1.00000000 :BAN00011: 11 0.802852 0.953347 1.00000000 :BAN00012: 12 0.802852 0.953347 1.00000000 :BAN00013: 13 0.918025 0.989586 1.00000000 :BAN00014: 14 0.918025 0.989586 1.00000000 :BAN00015: 15 0.965687 1.000635 0.99720390 :BAN00016: 16 0.965687 1.000635 0.99720390 :BAN00017: 17 0.994502 1.047531 0.00279610 :BAN00018: 18 0.994502 1.047531 0.00279610 :BAN00019: 19 1.024620 1.083458 0.00000000 :BAN00020: 20 1.024620 1.083458 0.00000000 :BAN00021: 21 1.042780 1.106567 0.00000000 :BAN00022: 22 1.042780 1.106567 0.00000000 :BAN00023: 23 1.072843 1.106567 0.00000000 Energy to separate low and high energystates: 0.52968 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.49513 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.97620 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.015783 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1290 5.2992 0.7800 4.8037 0.0000 0.0000 0.0000 0.2946 0.5110 0.0000 0.0000 0.0000 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: 1.9631 -2.3944 5.1811 -0.4410 0.0153 -0.2762 0.0049 -0.3080 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: 0.1659 0.8041 0.1181 0.8735 0.7647 0.8644 4.7988 0.9785 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.223947549 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.328272543 Ry :2S 001: 2S -1688.519204240 Ry :2PP001: 2P* -1628.671677886 Ry :2P 001: 2P -1315.195261178 Ry :3S 001: 3S -428.265285959 Ry :3PP001: 3P* -401.176920197 Ry :3P 001: 3P -328.529917436 Ry :3DD001: 3D* -286.233700801 Ry :3D 001: 3D -271.686612385 Ry :4S 001: 4S -109.602214252 Ry :4PP001: 4P* -97.340926890 Ry :4P 001: 4P -78.194649704 Ry :4DD001: 4D* -58.853234919 Ry :4D 001: 4D -55.359516696 Ry :5S 001: 5S -23.613336468 Ry :5PP001: 5P* -18.782345172 Ry :5P 001: 5P -14.129359039 Ry :4FF001: 4F* -29.917026478 Ry :4F 001: 4F -28.989541912 Ry :5DD001: 5D* -7.082080074 Ry :5D 001: 5D -6.387882356 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23630.141936 0.000000 45339127.231929 45362757.373865 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9842065 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0144674 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99867 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0038141 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.9961859 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0281063 :DIS : CHARGE DISTANCE ( 0.0281063 for atom 1 spin 1) 0.0281063 :BIG check (qbig,qrms,qtot) 0.937D-02 0.199D-01 0.281D-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 3.35606 DISTAN 0.0016341 :CHARG: CLM CHARGE TOTAL 12.47838 DISTAN 0.0073231 :REDuction and DMIX in Broyd: 1.0453 0.2000 :INFO : Dynamic rescale 0.552D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.9107 Expected 0.9663 Next 0.2676 All 0.9136 :INFO : Bounds 0.609D-01 0.200D+00 0.374D+00 0.609D-01 :DIRM : MEMORY 3/8 RESCALE 5.519 RED 0.911 PRED 0.966 NEXT 0.268 :INFO : DMIXM and Projections 0.609D-01 0.268D+00 :DIRP : |BROYD|= 0.118D+00 |PRATT|= 0.705D-02 ANGLE= 5.4 DEGREES :DIRB : |BROYD|= 0.505D+00 |PRATT|= 0.287D-01 ANGLE= 18.9 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9706739 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0293261 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59383.762785 ------- Pu.scf0 -------- --------- :ITE024: 24. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.59025E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7465426E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7465426E-04 :DEN : DENSITY INTEGRALS = -21881.426038 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76736 -2.76736 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76172 -2.76736 -0.99436 v5,v5c,v5x -3.76172 -2.76736 -0.99436 :VZERY:v0,v0c,v0x -0.82134 0.00000 -0.82134 v5,v5c,v5x -0.82134 0.00000 -0.82134 :VZERX:v0,v0c,v0x -0.82134 0.00000 -0.82134 v5,v5c,v5x -0.82134 0.00000 -0.82134 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.4300 E(BOTTOM)= -2.710 E(TOP)= -2.150 LOCAL ORBITAL :E1_0001: E( 1)= -0.3800 E(BOTTOM)= -1.070 E(TOP)= 0.310 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7600 E(BOTTOM)= 0.760 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4105534 -0.3162263 -0.3162263 -0.3162263 0.5792410 :EIG00006: 0.9247185 1.0056736 1.0056736 1.0056736 1.1052768 :EIG00011: 1.1052768 1.1052768 1.1362270 1.1362270 1.1362270 :EIG00016: 1.4462275 1.4462275 1.9793927 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4105534 -2.4105534 -0.7408345 -0.7408345 -0.1041843 -0.1041843 -0.1041842 -0.1041842 0.5792410 0.5792410 0.9174654 0.9174654 0.9802005 0.9802005 0.9802005 0.9802005 1.0354204 1.0354204 1.0992509 1.0992509 1.1223440 1.1223440 1.1223440 1.1223440 1.1225620 1.1225620 1.1225620 1.1225620 1.1577271 1.1577271 1.4491425 1.4491425 1.4491425 1.4491425 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.253120 -0.104184 1.00000000 :BAN00009: 9 0.579241 0.883570 1.00000000 :BAN00010: 10 0.579241 0.883570 1.00000000 :BAN00011: 11 0.802536 0.966289 1.00000000 :BAN00012: 12 0.802536 0.966289 1.00000000 :BAN00013: 13 0.925660 1.003812 1.00000000 :BAN00014: 14 0.925660 1.003812 1.00000000 :BAN00015: 15 0.978878 1.013998 0.99828240 :BAN00016: 16 0.978878 1.013998 0.99828240 :BAN00017: 17 1.009219 1.060254 0.00171760 :BAN00018: 18 1.009219 1.060254 0.00171760 :BAN00019: 19 1.036513 1.099251 0.00000000 :BAN00020: 20 1.036513 1.099251 0.00000000 :BAN00021: 21 1.054869 1.122344 0.00000000 :BAN00022: 22 1.054869 1.122344 0.00000000 :BAN00023: 23 1.087028 1.122344 0.00000000 Energy to separate low and high energystates: 0.52924 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.50962 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.96684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050842 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1269 5.2855 0.7404 4.8941 0.0000 0.0000 0.0000 0.2815 0.4829 0.0000 0.0000 0.0000 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: 1.9628 -2.3814 5.1723 -0.4332 0.0156 -0.2692 0.0050 -0.3010 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: 0.1641 0.8065 0.1133 0.8737 0.7248 0.8634 4.8891 0.9886 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.532465816 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.335322294 Ry :2S 001: 2S -1688.521997421 Ry :2PP001: 2P* -1628.675524977 Ry :2P 001: 2P -1315.198055546 Ry :3S 001: 3S -428.261061915 Ry :3PP001: 3P* -401.173283756 Ry :3P 001: 3P -328.525151834 Ry :3DD001: 3D* -286.230207386 Ry :3D 001: 3D -271.682745871 Ry :4S 001: 4S -109.590686400 Ry :4PP001: 4P* -97.329514787 Ry :4P 001: 4P -78.181975051 Ry :4DD001: 4D* -58.840753055 Ry :4D 001: 4D -55.346665663 Ry :5S 001: 5S -23.593797562 Ry :5PP001: 5P* -18.762678424 Ry :5P 001: 5P -14.109307614 Ry :4FF001: 4F* -29.904467753 Ry :4F 001: 4F -28.976805533 Ry :5DD001: 5D* -7.062311728 Ry :5D 001: 5D -6.368222069 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23568.109957 0.000000 45339213.400325 45362781.510282 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9491477 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0495134 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9706739 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0293261 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0217368 :DIS : CHARGE DISTANCE ( 0.0217368 for atom 1 spin 1) 0.0217368 :BIG check (qbig,qrms,qtot) 0.725D-02 0.154D-01 0.217D-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 3.36605 DISTAN 0.0004822 :CHARG: CLM CHARGE TOTAL 12.47729 DISTAN 0.0028485 :REDuction and DMIX in Broyd: 1.0575 0.2000 :INFO : Dynamic rescale 0.549D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.3452 Expected 0.2676 Next 0.6790 All 0.3840 :INFO : Bounds 0.122D+00 0.200D+00 0.147D+00 0.122D+00 :DIRM : MEMORY 4/8 RESCALE 5.487 RED 0.345 PRED 0.268 NEXT 0.679 :INFO : DMIXM and Projections 0.122D+00 0.679D+00 :DIRP : |BROYD|= 0.561D-02 |PRATT|= 0.414D-02 ANGLE= 57.1 DEGREES :DIRB : |BROYD|= 0.457D-01 |PRATT|= 0.221D-01 ANGLE= 24.5 DEGREES MSEC1 MIXING SCHEME WITH 0.122 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9657382 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0342618 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59383.599409 ------- Pu.scf0 -------- --------- :ITE025: 25. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.58978E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7432293E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7432293E-04 :DEN : DENSITY INTEGRALS = -21881.869061 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76469 -2.76469 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75911 -2.76469 -0.99443 v5,v5c,v5x -3.75911 -2.76469 -0.99443 :VZERY:v0,v0c,v0x -0.82107 0.00000 -0.82107 v5,v5c,v5x -0.82107 0.00000 -0.82107 :VZERX:v0,v0c,v0x -0.82107 0.00000 -0.82107 v5,v5c,v5x -0.82107 0.00000 -0.82107 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.4300 E(BOTTOM)= -2.710 E(TOP)= -2.150 LOCAL ORBITAL :E1_0001: E( 1)= -0.3750 E(BOTTOM)= -1.070 E(TOP)= 0.320 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7700 E(BOTTOM)= 0.770 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4081633 -0.3145330 -0.3145330 -0.3145330 0.5791861 :EIG00006: 0.9267586 1.0081866 1.0081866 1.0081866 1.1083371 :EIG00011: 1.1083371 1.1083371 1.1365010 1.1365010 1.1365010 :EIG00016: 1.4467587 1.4467587 1.9795483 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4081633 -2.4081633 -0.7388719 -0.7388719 -0.1026272 -0.1026272 -0.1026271 -0.1026271 0.5791861 0.5791861 0.9195663 0.9195663 0.9827961 0.9827961 0.9827961 0.9827961 1.0378816 1.0378816 1.1022441 1.1022441 1.1228557 1.1228557 1.1228557 1.1228557 1.1253485 1.1253485 1.1253485 1.1253485 1.1579777 1.1579777 1.4496656 1.4496656 1.4496656 1.4496656 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.251877 -0.102627 1.00000000 :BAN00009: 9 0.579186 0.884257 1.00000000 :BAN00010: 10 0.579186 0.884257 1.00000000 :BAN00011: 11 0.802568 0.968744 1.00000000 :BAN00012: 12 0.802568 0.968744 1.00000000 :BAN00013: 13 0.927135 1.006541 1.00000000 :BAN00014: 14 0.927135 1.006541 1.00000000 :BAN00015: 15 0.981433 1.016556 0.99845488 :BAN00016: 16 0.981433 1.016556 0.99845488 :BAN00017: 17 1.012026 1.062870 0.00154512 :BAN00018: 18 1.012026 1.062870 0.00154512 :BAN00019: 19 1.038789 1.102244 0.00000000 :BAN00020: 20 1.038789 1.102244 0.00000000 :BAN00021: 21 1.057239 1.122856 0.00000000 :BAN00022: 22 1.057239 1.122856 0.00000000 :BAN00023: 23 1.089757 1.123043 0.00000000 Energy to separate low and high energystates: 0.52919 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.51239 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.96793 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.035746 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1273 5.2853 0.7456 4.8737 0.0000 0.0000 0.0000 0.2836 0.4862 0.0000 0.0000 0.0000 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: 1.9627 -2.3789 5.1706 -0.4317 0.0157 -0.2679 0.0050 -0.2997 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: 0.1645 0.8067 0.1147 0.8752 0.7299 0.8651 4.8687 0.9907 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.582395821 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.329655903 Ry :2S 001: 2S -1688.516151207 Ry :2PP001: 2P* -1628.669721434 Ry :2P 001: 2P -1315.192210592 Ry :3S 001: 3S -428.255137484 Ry :3PP001: 3P* -401.167351997 Ry :3P 001: 3P -328.519257325 Ry :3DD001: 3D* -286.224271158 Ry :3D 001: 3D -271.676814620 Ry :4S 001: 4S -109.585326813 Ry :4PP001: 4P* -97.324148978 Ry :4P 001: 4P -78.176708519 Ry :4DD001: 4D* -58.835466680 Ry :4D 001: 4D -55.341405018 Ry :5S 001: 5S -23.588992563 Ry :5PP001: 5P* -18.757926358 Ry :5P 001: 5P -14.104733791 Ry :4FF001: 4F* -29.899127839 Ry :4F 001: 4F -28.971479890 Ry :5DD001: 5D* -7.057973994 Ry :5D 001: 5D -6.363964106 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23562.216725 0.000000 45339208.912474 45362771.129198 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9642428 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0344152 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9657382 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0342618 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0125274 :DIS : CHARGE DISTANCE ( 0.0125274 for atom 1 spin 1) 0.0125274 :BIG check (qbig,qrms,qtot) 0.418D-02 0.886D-02 0.125D-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 3.36656 DISTAN 0.0004282 :CHARG: CLM CHARGE TOTAL 12.47738 DISTAN 0.0016388 :REDuction and DMIX in Broyd: 1.0753 0.2000 :INFO : Dynamic rescale 0.523D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.7482 Expected 0.6790 Next 0.5481 All 0.5879 :INFO : Bounds 0.200D+00 0.200D+00 0.182D+00 0.182D+00 :DIRM : MEMORY 5/8 RESCALE 5.226 RED 0.748 PRED 0.679 NEXT 0.548 :INFO : DMIXM and Projections 0.182D+00 0.548D+00 :DIRP : |BROYD|= 0.161D-01 |PRATT|= 0.524D-02 ANGLE= 17.5 DEGREES :DIRB : |BROYD|= 0.610D-01 |PRATT|= 0.194D-01 ANGLE= 31.7 DEGREES MSEC1 MIXING SCHEME WITH 0.182 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9688681 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0311319 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59383.577688 ------- Pu.scf0 -------- --------- :ITE026: 26. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.59044E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7345548E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7345548E-04 :DEN : DENSITY INTEGRALS = -21881.233196 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76746 -2.76746 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76225 -2.76746 -0.99479 v5,v5c,v5x -3.76225 -2.76746 -0.99479 :VZERY:v0,v0c,v0x -0.82133 0.00000 -0.82133 v5,v5c,v5x -0.82133 0.00000 -0.82133 :VZERX:v0,v0c,v0x -0.82133 0.00000 -0.82133 v5,v5c,v5x -0.82133 0.00000 -0.82133 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.4300 E(BOTTOM)= -2.710 E(TOP)= -2.150 LOCAL ORBITAL :E1_0001: E( 1)= -0.3800 E(BOTTOM)= -1.070 E(TOP)= 0.310 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7600 E(BOTTOM)= 0.760 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4110208 -0.3165246 -0.3165246 -0.3165246 0.5791733 :EIG00006: 0.9241508 1.0049704 1.0049704 1.0049704 1.1044258 :EIG00011: 1.1044258 1.1044258 1.1361093 1.1361093 1.1361093 :EIG00016: 1.4460396 1.4460396 1.9790584 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4110208 -2.4110208 -0.7411748 -0.7411748 -0.1044614 -0.1044614 -0.1044614 -0.1044614 0.5791733 0.5791733 0.9168746 0.9168746 0.9794604 0.9794604 0.9794604 0.9794604 1.0347436 1.0347436 1.0984174 1.0984174 1.1215194 1.1215194 1.1215194 1.1215194 1.1224428 1.1224428 1.1224428 1.1224428 1.1576108 1.1576108 1.4489554 1.4489554 1.4489554 1.4489554 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.253351 -0.104461 1.00000000 :BAN00009: 9 0.579173 0.883341 1.00000000 :BAN00010: 10 0.579173 0.883341 1.00000000 :BAN00011: 11 0.802486 0.965601 1.00000000 :BAN00012: 12 0.802486 0.965601 1.00000000 :BAN00013: 13 0.925221 1.003035 1.00000000 :BAN00014: 14 0.925221 1.003035 1.00000000 :BAN00015: 15 0.978146 1.013270 0.99823648 :BAN00016: 16 0.978146 1.013270 0.99823648 :BAN00017: 17 1.008426 1.059528 0.00176338 :BAN00018: 18 1.008426 1.059528 0.00176338 :BAN00019: 19 1.035874 1.098417 0.00000000 :BAN00020: 20 1.035874 1.098417 0.00000000 :BAN00021: 21 1.054207 1.121519 0.00000000 :BAN00022: 22 1.054207 1.121519 0.00000000 :BAN00023: 23 1.086287 1.121519 0.00000000 Energy to separate low and high energystates: 0.52917 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.50884 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.96633 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044282 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1274 5.2865 0.7426 4.8839 0.0000 0.0000 0.0000 0.2829 0.4835 0.0000 0.0000 0.0000 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: 1.9628 -2.3819 5.1725 -0.4334 0.0156 -0.2694 0.0050 -0.3013 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: 0.1646 0.8062 0.1140 0.8734 0.7269 0.8639 4.8789 0.9877 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.510456280 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.337600340 Ry :2S 001: 2S -1688.524050758 Ry :2PP001: 2P* -1628.677629255 Ry :2P 001: 2P -1315.200112262 Ry :3S 001: 3S -428.263142143 Ry :3PP001: 3P* -401.175341177 Ry :3P 001: 3P -328.527287906 Ry :3DD001: 3D* -286.232251157 Ry :3D 001: 3D -271.684804763 Ry :4S 001: 4S -109.593629205 Ry :4PP001: 4P* -97.332444261 Ry :4P 001: 4P -78.184994922 Ry :4DD001: 4D* -58.843733419 Ry :4D 001: 4D -55.349662474 Ry :5S 001: 5S -23.596146341 Ry :5PP001: 5P* -18.764936685 Ry :5P 001: 5P -14.111275681 Ry :4FF001: 4F* -29.907348017 Ry :4F 001: 4F -28.979696608 Ry :5DD001: 5D* -7.064012229 Ry :5D 001: 5D -6.369836322 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23576.564105 0.000000 45339216.139700 45362792.703804 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9557069 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0429556 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9688681 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0311319 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0124059 :DIS : CHARGE DISTANCE ( 0.0124059 for atom 1 spin 1) 0.0124059 :BIG check (qbig,qrms,qtot) 0.414D-02 0.877D-02 0.124D-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 3.36730 DISTAN 0.0002199 :CHARG: CLM CHARGE TOTAL 12.47727 DISTAN 0.0016296 :REDuction and DMIX in Broyd: 1.0755 0.2000 :INFO : Dynamic rescale 0.532D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.7914 Expected 0.5481 Next 0.1102 All 0.9666 :INFO : Bounds 0.189D+00 0.200D+00 0.907D+00 0.189D+00 :DIRM : MEMORY 6/8 RESCALE 5.319 RED 0.791 PRED 0.548 NEXT 0.110 :INFO : DMIXM and Projections 0.189D+00 0.110D+00 :DIRP : |BROYD|= 0.110D-01 |PRATT|= 0.283D-02 ANGLE= 20.0 DEGREES :DIRB : |BROYD|= 0.475D-01 |PRATT|= 0.194D-01 ANGLE= 39.1 DEGREES MSEC1 MIXING SCHEME WITH 0.189 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9650108 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0349892 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59383.614733 ------- Pu.scf0 -------- --------- :ITE027: 27. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.59027E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7286704E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7286704E-04 :DEN : DENSITY INTEGRALS = -21881.380646 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76586 -2.76586 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76102 -2.76586 -0.99516 v5,v5c,v5x -3.76102 -2.76586 -0.99516 :VZERY:v0,v0c,v0x -0.82117 0.00000 -0.82117 v5,v5c,v5x -0.82117 0.00000 -0.82117 :VZERX:v0,v0c,v0x -0.82117 0.00000 -0.82117 v5,v5c,v5x -0.82117 0.00000 -0.82117 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.4300 E(BOTTOM)= -2.710 E(TOP)= -2.150 LOCAL ORBITAL :E1_0001: E( 1)= -0.3750 E(BOTTOM)= -1.070 E(TOP)= 0.320 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7600 E(BOTTOM)= 0.760 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4099474 -0.3157531 -0.3157531 -0.3157531 0.5791056 :EIG00006: 0.9249531 1.0060012 1.0060012 1.0060012 1.1057123 :EIG00011: 1.1057123 1.1057123 1.1361785 1.1361785 1.1361785 :EIG00016: 1.4462265 1.4462265 1.9793980 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4099474 -2.4099474 -0.7402736 -0.7402736 -0.1037553 -0.1037553 -0.1037553 -0.1037553 0.5791056 0.5791056 0.9177080 0.9177080 0.9805365 0.9805365 0.9805365 0.9805365 1.0357456 1.0357456 1.0996755 1.0996755 1.1225222 1.1225222 1.1225222 1.1225222 1.1227735 1.1227735 1.1227735 1.1227735 1.1576678 1.1576678 1.4491382 1.4491382 1.4491382 1.4491382 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.252795 -0.103755 1.00000000 :BAN00009: 9 0.579106 0.883598 1.00000000 :BAN00010: 10 0.579106 0.883598 1.00000000 :BAN00011: 11 0.802453 0.966620 1.00000000 :BAN00012: 12 0.802453 0.966620 1.00000000 :BAN00013: 13 0.925814 1.004177 1.00000000 :BAN00014: 14 0.925814 1.004177 1.00000000 :BAN00015: 15 0.979207 1.014346 0.99831316 :BAN00016: 16 0.979207 1.014346 0.99831316 :BAN00017: 17 1.009607 1.060585 0.00168684 :BAN00018: 18 1.009607 1.060585 0.00168684 :BAN00019: 19 1.036814 1.099676 0.00000000 :BAN00020: 20 1.036814 1.099676 0.00000000 :BAN00021: 21 1.055177 1.122522 0.00000000 :BAN00022: 22 1.055177 1.122522 0.00000000 :BAN00023: 23 1.087413 1.122522 0.00000000 Energy to separate low and high energystates: 0.52911 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.51000 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.96722 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.037439 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1275 5.2863 0.7454 4.8743 0.0000 0.0000 0.0000 0.2839 0.4856 0.0000 0.0000 0.0000 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: 1.9628 -2.3807 5.1717 -0.4328 0.0156 -0.2689 0.0050 -0.3007 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: 0.1648 0.8064 0.1146 0.8742 0.7298 0.8645 4.8693 0.9887 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.532607468 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.335558836 Ry :2S 001: 2S -1688.521783825 Ry :2PP001: 2P* -1628.675414656 Ry :2P 001: 2P -1315.197848099 Ry :3S 001: 3S -428.260852677 Ry :3PP001: 3P* -401.173034062 Ry :3P 001: 3P -328.525048085 Ry :3DD001: 3D* -286.229933789 Ry :3D 001: 3D -271.682499244 Ry :4S 001: 4S -109.592174560 Ry :4PP001: 4P* -97.330978279 Ry :4P 001: 4P -78.183644164 Ry :4DD001: 4D* -58.842348121 Ry :4D 001: 4D -55.348303312 Ry :5S 001: 5S -23.594728672 Ry :5PP001: 5P* -18.763500868 Ry :5P 001: 5P -14.109786071 Ry :4FF001: 4F* -29.905874311 Ry :4F 001: 4F -28.978238130 Ry :5DD001: 5D* -7.062512064 Ry :5D 001: 5D -6.368334770 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23574.043442 0.000000 45339214.741683 45362788.785125 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9625501 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0361114 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9650108 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0349892 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012261 :DIS : CHARGE DISTANCE ( 0.0012261 for atom 1 spin 1) 0.0012261 :BIG check (qbig,qrms,qtot) 0.409D-03 0.867D-03 0.123D-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 3.36861 DISTAN 0.0000346 :CHARG: CLM CHARGE TOTAL 12.47732 DISTAN 0.0001456 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.520D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.1281 Expected 0.1102 Next 0.9472 All 0.0913 :INFO : Bounds 0.377D+00 0.200D+00 0.106D+00 0.106D+00 :DIRM : MEMORY 7/8 RESCALE 5.197 RED 0.128 PRED 0.110 NEXT 0.947 :INFO : DMIXM and Projections 0.106D+00 0.947D+00 :DIRP : |BROYD|= 0.514D-03 |PRATT|= 0.244D-03 ANGLE= 21.3 DEGREES :DIRB : |BROYD|= 0.230D-02 |PRATT|= 0.991D-03 ANGLE= 38.3 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9647058 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0352942 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59383.604548 ------- Pu.scf0 -------- --------- :ITE028: 28. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.59025E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7281145E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7281145E-04 :DEN : DENSITY INTEGRALS = -21881.407786 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76569 -2.76569 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76087 -2.76569 -0.99518 v5,v5c,v5x -3.76087 -2.76569 -0.99518 :VZERY:v0,v0c,v0x -0.82115 0.00000 -0.82115 v5,v5c,v5x -0.82115 0.00000 -0.82115 :VZERX:v0,v0c,v0x -0.82115 0.00000 -0.82115 v5,v5c,v5x -0.82115 0.00000 -0.82115 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.4300 E(BOTTOM)= -2.710 E(TOP)= -2.150 LOCAL ORBITAL :E1_0001: E( 1)= -0.3750 E(BOTTOM)= -1.070 E(TOP)= 0.320 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7600 E(BOTTOM)= 0.760 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4098397 -0.3156807 -0.3156807 -0.3156807 0.5790970 :EIG00006: 0.9250413 1.0061177 1.0061177 1.0061177 1.1058584 :EIG00011: 1.1058584 1.1058584 1.1361807 1.1361807 1.1361807 :EIG00016: 1.4462420 1.4462420 1.9794379 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4098397 -2.4098397 -0.7401875 -0.7401875 -0.1036898 -0.1036898 -0.1036898 -0.1036898 0.5790970 0.5790970 0.9178000 0.9178000 0.9806589 0.9806589 0.9806589 0.9806589 1.0358582 1.0358582 1.0998181 1.0998181 1.1225253 1.1225253 1.1225253 1.1225253 1.1229153 1.1229153 1.1229153 1.1229153 1.1576688 1.1576688 1.4491533 1.4491533 1.4491533 1.4491533 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.252745 -0.103690 1.00000000 :BAN00009: 9 0.579097 0.883623 1.00000000 :BAN00010: 10 0.579097 0.883623 1.00000000 :BAN00011: 11 0.802443 0.966734 1.00000000 :BAN00012: 12 0.802443 0.966734 1.00000000 :BAN00013: 13 0.925879 1.004307 1.00000000 :BAN00014: 14 0.925879 1.004307 1.00000000 :BAN00015: 15 0.979327 1.014468 0.99832193 :BAN00016: 16 0.979327 1.014468 0.99832193 :BAN00017: 17 1.009741 1.060704 0.00167807 :BAN00018: 18 1.009741 1.060704 0.00167807 :BAN00019: 19 1.036920 1.099818 0.00000000 :BAN00020: 20 1.036920 1.099818 0.00000000 :BAN00021: 21 1.055286 1.122525 0.00000000 :BAN00022: 22 1.055286 1.122525 0.00000000 :BAN00023: 23 1.087539 1.122525 0.00000000 Energy to separate low and high energystates: 0.52910 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.51014 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.96753 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.035263 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1276 5.2865 0.7465 4.8708 0.0000 0.0000 0.0000 0.2842 0.4863 0.0000 0.0000 0.0000 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: 1.9628 -2.3806 5.1716 -0.4327 0.0156 -0.2688 0.0050 -0.3006 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: 0.1648 0.8064 0.1148 0.8744 0.7308 0.8647 4.8658 0.9888 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.534107286 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.335143723 Ry :2S 001: 2S -1688.521373511 Ry :2PP001: 2P* -1628.675003074 Ry :2P 001: 2P -1315.197437877 Ry :3S 001: 3S -428.260459500 Ry :3PP001: 3P* -401.172638967 Ry :3P 001: 3P -328.524657787 Ry :3DD001: 3D* -286.229538172 Ry :3D 001: 3D -271.682104923 Ry :4S 001: 4S -109.591833999 Ry :4PP001: 4P* -97.330637099 Ry :4P 001: 4P -78.183314565 Ry :4DD001: 4D* -58.842016868 Ry :4D 001: 4D -55.347975350 Ry :5S 001: 5S -23.594472719 Ry :5PP001: 5P* -18.763250273 Ry :5P 001: 5P -14.109552755 Ry :4FF001: 4F* -29.905540723 Ry :4F 001: 4F -28.977906152 Ry :5DD001: 5D* -7.062295948 Ry :5D 001: 5D -6.368124327 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23574.239568 0.000000 45339214.066547 45362788.306115 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9647267 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0339347 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9647058 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0352942 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031168 :DIS : CHARGE DISTANCE ( 0.0031168 for atom 1 spin 1) 0.0031168 :BIG check (qbig,qrms,qtot) 0.104D-02 0.220D-02 0.312D-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 3.36870 DISTAN 0.0000261 :CHARG: CLM CHARGE TOTAL 12.47733 DISTAN 0.0003572 :REDuction and DMIX in Broyd: 1.0938 0.2000 :INFO : Dynamic rescale 0.538D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 1.8142 Expected 0.9472 Next 0.2844 All 2.3797 :INFO : Bounds 0.528D-01 0.200D+00 0.352D+00 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 5.377 RED 1.814 PRED 0.947 NEXT 0.284 :INFO : DMIXM and Projections 0.528D-01 0.284D+00 :DIRP : |BROYD|= 0.119D-02 |PRATT|= 0.951D-04 ANGLE= 56.9 DEGREES :DIRB : |BROYD|= 0.169D-01 |PRATT|= 0.118D-02 ANGLE= 19.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9660546 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0339454 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59383.604281 ------- Pu.scf0 -------- --------- :ITE029: 29. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.59039E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7281094E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7281094E-04 :DEN : DENSITY INTEGRALS = -21881.256080 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76643 -2.76643 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76165 -2.76643 -0.99522 v5,v5c,v5x -3.76165 -2.76643 -0.99522 :VZERY:v0,v0c,v0x -0.82123 0.00000 -0.82123 v5,v5c,v5x -0.82123 0.00000 -0.82123 :VZERX:v0,v0c,v0x -0.82123 0.00000 -0.82123 v5,v5c,v5x -0.82123 0.00000 -0.82123 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.4300 E(BOTTOM)= -2.710 E(TOP)= -2.150 LOCAL ORBITAL :E1_0001: E( 1)= -0.3800 E(BOTTOM)= -1.070 E(TOP)= 0.310 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7600 E(BOTTOM)= 0.760 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4106976 -0.3162996 -0.3162996 -0.3162996 0.5790874 :EIG00006: 0.9242769 1.0052001 1.0052001 1.0052001 1.1047390 :EIG00011: 1.1047390 1.1047390 1.1360443 1.1360443 1.1360443 :EIG00016: 1.4460206 1.4460206 1.9790526 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4106976 -2.4106976 -0.7408975 -0.7408975 -0.1042626 -0.1042626 -0.1042626 -0.1042626 0.5790874 0.5790874 0.9170102 0.9170102 0.9797009 0.9797009 0.9797009 0.9797009 1.0349680 1.0349680 1.0987207 1.0987207 1.1218246 1.1218246 1.1218246 1.1218246 1.1223821 1.1223821 1.1223821 1.1223821 1.1575405 1.1575405 1.4489346 1.4489346 1.4489346 1.4489346 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.253210 -0.104263 1.00000000 :BAN00009: 9 0.579087 0.883344 1.00000000 :BAN00010: 10 0.579087 0.883344 1.00000000 :BAN00011: 11 0.802391 0.965833 1.00000000 :BAN00012: 12 0.802391 0.965833 1.00000000 :BAN00013: 13 0.925323 1.003297 1.00000000 :BAN00014: 14 0.925323 1.003297 1.00000000 :BAN00015: 15 0.978383 1.013519 0.99826035 :BAN00016: 16 0.978383 1.013519 0.99826035 :BAN00017: 17 1.008705 1.059742 0.00173965 :BAN00018: 18 1.008705 1.059742 0.00173965 :BAN00019: 19 1.036083 1.098721 0.00000000 :BAN00020: 20 1.036083 1.098721 0.00000000 :BAN00021: 21 1.054421 1.121825 0.00000000 :BAN00022: 22 1.054421 1.121825 0.00000000 :BAN00023: 23 1.086554 1.121825 0.00000000 Energy to separate low and high energystates: 0.52909 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.50911 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.96715 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.037647 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1276 5.2869 0.7458 4.8735 0.0000 0.0000 0.0000 0.2840 0.4858 0.0000 0.0000 0.0000 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: 1.9628 -2.3815 5.1722 -0.4333 0.0156 -0.2693 0.0050 -0.3011 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: 0.1648 0.8063 0.1146 0.8739 0.7302 0.8643 4.8685 0.9879 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.512917480 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.337022491 Ry :2S 001: 2S -1688.523328134 Ry :2PP001: 2P* -1628.676939571 Ry :2P 001: 2P -1315.199392170 Ry :3S 001: 3S -428.262456295 Ry :3PP001: 3P* -401.174637940 Ry :3P 001: 3P -328.526643996 Ry :3DD001: 3D* -286.231538794 Ry :3D 001: 3D -271.684104243 Ry :4S 001: 4S -109.593643932 Ry :4PP001: 4P* -97.332449156 Ry :4P 001: 4P -78.185099787 Ry :4DD001: 4D* -58.843808559 Ry :4D 001: 4D -55.349760500 Ry :5S 001: 5S -23.596163691 Ry :5PP001: 5P* -18.764925947 Ry :5P 001: 5P -14.111175316 Ry :4FF001: 4F* -29.907351970 Ry :4F 001: 4F -28.979713357 Ry :5DD001: 5D* -7.063839866 Ry :5D 001: 5D -6.369641451 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23577.807435 0.000000 45339215.173629 45362792.981064 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9623425 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0363199 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9660546 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0339454 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027002 :DIS : CHARGE DISTANCE ( 0.0027002 for atom 1 spin 1) 0.0027002 :BIG check (qbig,qrms,qtot) 0.900D-03 0.191D-02 0.270D-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 3.36878 DISTAN 0.0000281 :CHARG: CLM CHARGE TOTAL 12.47730 DISTAN 0.0003661 :REDuction and DMIX in Broyd: 1.0946 0.2000 :INFO : Dynamic rescale 0.541D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 1.0510 Expected 0.2844 Next 0.0497 All 1.0253 :INFO : Bounds 0.515D-01 0.200D+00 0.201D+01 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 5.408 RED 1.051 PRED 0.284 NEXT 0.050 :INFO : DMIXM and Projections 0.515D-01 0.497D-01 :DIRP : |BROYD|= 0.117D-02 |PRATT|= 0.100D-03 ANGLE= 38.6 DEGREES :DIRB : |BROYD|= 0.488D-02 |PRATT|= 0.118D-02 ANGLE= 51.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9655119 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0344881 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59383.615147 ------- Pu.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.59035E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7275468E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7275468E-04 :DEN : DENSITY INTEGRALS = -21881.313940 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76611 -2.76611 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76139 -2.76611 -0.99528 v5,v5c,v5x -3.76139 -2.76611 -0.99528 :VZERY:v0,v0c,v0x -0.82121 0.00000 -0.82121 v5,v5c,v5x -0.82121 0.00000 -0.82121 :VZERX:v0,v0c,v0x -0.82121 0.00000 -0.82121 v5,v5c,v5x -0.82121 0.00000 -0.82121 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.4300 E(BOTTOM)= -2.710 E(TOP)= -2.150 LOCAL ORBITAL :E1_0001: E( 1)= -0.3800 E(BOTTOM)= -1.070 E(TOP)= 0.310 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7600 E(BOTTOM)= 0.760 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4105007 -0.3161690 -0.3161690 -0.3161690 0.5790752 :EIG00006: 0.9244378 1.0054179 1.0054179 1.0054179 1.1050119 :EIG00011: 1.1050119 1.1050119 1.1360467 1.1360467 1.1360467 :EIG00016: 1.4460488 1.4460488 1.9791283 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4105007 -2.4105007 -0.7407415 -0.7407415 -0.1041447 -0.1041447 -0.1041447 -0.1041447 0.5790752 0.5790752 0.9171787 0.9171787 0.9799298 0.9799298 0.9799298 0.9799298 1.0351783 1.0351783 1.0989871 1.0989871 1.1220895 1.1220895 1.1220895 1.1220895 1.1223862 1.1223862 1.1223862 1.1223862 1.1575411 1.1575411 1.4489621 1.4489621 1.4489621 1.4489621 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.253120 -0.104145 1.00000000 :BAN00009: 9 0.579075 0.883393 1.00000000 :BAN00010: 10 0.579075 0.883393 1.00000000 :BAN00011: 11 0.802372 0.966047 1.00000000 :BAN00012: 12 0.802372 0.966047 1.00000000 :BAN00013: 13 0.925445 1.003540 1.00000000 :BAN00014: 14 0.925445 1.003540 1.00000000 :BAN00015: 15 0.978608 1.013748 0.99827684 :BAN00016: 16 0.978608 1.013748 0.99827684 :BAN00017: 17 1.008956 1.059962 0.00172316 :BAN00018: 18 1.008956 1.059962 0.00172316 :BAN00019: 19 1.036279 1.098987 0.00000000 :BAN00020: 20 1.036279 1.098987 0.00000000 :BAN00021: 21 1.054624 1.122090 0.00000000 :BAN00022: 22 1.054624 1.122090 0.00000000 :BAN00023: 23 1.086790 1.122090 0.00000000 Energy to separate low and high energystates: 0.52908 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.50936 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.96748 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.035708 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1277 5.2869 0.7468 4.8704 0.0000 0.0000 0.0000 0.2843 0.4865 0.0000 0.0000 0.0000 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: 1.9628 -2.3813 5.1721 -0.4332 0.0156 -0.2692 0.0050 -0.3010 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: 0.1649 0.8063 0.1148 0.8741 0.7312 0.8645 4.8654 0.9881 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.517122064 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.336064215 Ry :2S 001: 2S -1688.522392681 Ry :2PP001: 2P* -1628.675998254 Ry :2P 001: 2P -1315.198456944 Ry :3S 001: 3S -428.261582304 Ry :3PP001: 3P* -401.173757549 Ry :3P 001: 3P -328.525778680 Ry :3DD001: 3D* -286.230656658 Ry :3D 001: 3D -271.683226352 Ry :4S 001: 4S -109.592918865 Ry :4PP001: 4P* -97.331722229 Ry :4P 001: 4P -78.184403878 Ry :4DD001: 4D* -58.843108043 Ry :4D 001: 4D -55.349068784 Ry :5S 001: 5S -23.595656084 Ry :5PP001: 5P* -18.764430812 Ry :5P 001: 5P -14.110720353 Ry :4FF001: 4F* -29.906645814 Ry :4F 001: 4F -28.979011522 Ry :5DD001: 5D* -7.063422834 Ry :5D 001: 5D -6.369236884 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23577.267020 0.000000 45339213.354806 45362790.621827 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9642818 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0343803 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9655119 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0344881 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001585 :DIS : CHARGE DISTANCE ( 0.0001585 for atom 1 spin 1) 0.0001585 :BIG check (qbig,qrms,qtot) 0.528D-04 0.112D-03 0.159D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.36902 DISTAN 0.0000092 :CHARG: CLM CHARGE TOTAL 12.47731 DISTAN 0.0000203 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.486D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.2346 Expected 0.0497 Next 0.5380 All 0.0608 :INFO : Bounds 0.103D+00 0.200D+00 0.186D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.865 RED 0.235 PRED 0.050 NEXT 0.538 :INFO : DMIXM and Projections 0.103D+00 0.538D+00 :DIRP : |BROYD|= 0.125D-03 |PRATT|= 0.591D-04 ANGLE= 65.1 DEGREES :DIRB : |BROYD|= 0.885D-03 |PRATT|= 0.144D-03 ANGLE= 84.0 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9654423 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0345577 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59383.613213 ------- Pu.scf0 -------- --------- :ITE031: 31. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.59034E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7277932E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7277932E-04 :DEN : DENSITY INTEGRALS = -21881.323537 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76608 -2.76608 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76136 -2.76608 -0.99528 v5,v5c,v5x -3.76136 -2.76608 -0.99528 :VZERY:v0,v0c,v0x -0.82120 0.00000 -0.82120 v5,v5c,v5x -0.82120 0.00000 -0.82120 :VZERX:v0,v0c,v0x -0.82120 0.00000 -0.82120 v5,v5c,v5x -0.82120 0.00000 -0.82120 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.4300 E(BOTTOM)= -2.710 E(TOP)= -2.150 LOCAL ORBITAL :E1_0001: E( 1)= -0.3800 E(BOTTOM)= -1.070 E(TOP)= 0.310 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7600 E(BOTTOM)= 0.760 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4104595 -0.3161396 -0.3161396 -0.3161396 0.5790777 :EIG00006: 0.9244741 1.0054628 1.0054628 1.0054628 1.1050673 :EIG00011: 1.1050673 1.1050673 1.1360537 1.1360537 1.1360537 :EIG00016: 1.4460598 1.4460598 1.9791487 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4104595 -2.4104595 -0.7407077 -0.7407077 -0.1041176 -0.1041176 -0.1041176 -0.1041176 0.5790777 0.5790777 0.9172163 0.9172163 0.9799767 0.9799767 0.9799767 0.9799767 1.0352218 1.0352218 1.0990414 1.0990414 1.1221435 1.1221435 1.1221435 1.1221435 1.1223935 1.1223935 1.1223935 1.1223935 1.1575478 1.1575478 1.4489730 1.4489730 1.4489730 1.4489730 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.253098 -0.104118 1.00000000 :BAN00009: 9 0.579078 0.883407 1.00000000 :BAN00010: 10 0.579078 0.883407 1.00000000 :BAN00011: 11 0.802375 0.966091 1.00000000 :BAN00012: 12 0.802375 0.966091 1.00000000 :BAN00013: 13 0.925473 1.003590 1.00000000 :BAN00014: 14 0.925473 1.003590 1.00000000 :BAN00015: 15 0.978655 1.013795 0.99827989 :BAN00016: 16 0.978655 1.013795 0.99827989 :BAN00017: 17 1.009007 1.060008 0.00172011 :BAN00018: 18 1.009007 1.060008 0.00172011 :BAN00019: 19 1.036321 1.099041 0.00000000 :BAN00020: 20 1.036321 1.099041 0.00000000 :BAN00021: 21 1.054667 1.122143 0.00000000 :BAN00022: 22 1.054667 1.122143 0.00000000 :BAN00023: 23 1.086839 1.122143 0.00000000 Energy to separate low and high energystates: 0.52908 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.50941 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.96759 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034942 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1277 5.2869 0.7473 4.8692 0.0000 0.0000 0.0000 0.2845 0.4868 0.0000 0.0000 0.0000 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: 1.9628 -2.3813 5.1720 -0.4331 0.0156 -0.2692 0.0050 -0.3010 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: 0.1649 0.8063 0.1149 0.8742 0.7316 0.8646 4.8642 0.9882 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.517803887 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.335917094 Ry :2S 001: 2S -1688.522246124 Ry :2PP001: 2P* -1628.675851471 Ry :2P 001: 2P -1315.198310420 Ry :3S 001: 3S -428.261442976 Ry :3PP001: 3P* -401.173617262 Ry :3P 001: 3P -328.525640827 Ry :3DD001: 3D* -286.230516032 Ry :3D 001: 3D -271.683086345 Ry :4S 001: 4S -109.592803084 Ry :4PP001: 4P* -97.331606144 Ry :4P 001: 4P -78.184291806 Ry :4DD001: 4D* -58.842995230 Ry :4D 001: 4D -55.348957062 Ry :5S 001: 5S -23.595564134 Ry :5PP001: 5P* -18.764340416 Ry :5P 001: 5P -14.110635122 Ry :4FF001: 4F* -29.906531792 Ry :4F 001: 4F -28.978898078 Ry :5DD001: 5D* -7.063343271 Ry :5D 001: 5D -6.369159216 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23577.143897 0.000000 45339213.130080 45362790.273977 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9650476 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336144 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9654423 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0345577 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011547 :DIS : CHARGE DISTANCE ( 0.0011547 for atom 1 spin 1) 0.0011547 :BIG check (qbig,qrms,qtot) 0.385D-03 0.817D-03 0.115D-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 3.36906 DISTAN 0.0000148 :CHARG: CLM CHARGE TOTAL 12.47731 DISTAN 0.0001411 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.503D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 5.0343 Expected 0.5380 Next 0.0863 All 6.3205 :INFO : Bounds 0.515D-01 0.200D+00 0.116D+01 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 5.030 RED 5.034 PRED 0.538 NEXT 0.086 :INFO : DMIXM and Projections 0.515D-01 0.863D-01 :DIRP : |BROYD|= 0.114D-03 |PRATT|= 0.493D-04 ANGLE= 35.0 DEGREES :DIRB : |BROYD|= 0.904D-03 |PRATT|= 0.457D-03 ANGLE= 25.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9655512 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0344488 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59383.613032 ------- Pu.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.59036E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7282680E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7282680E-04 :DEN : DENSITY INTEGRALS = -21881.315777 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76615 -2.76615 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76143 -2.76615 -0.99528 v5,v5c,v5x -3.76143 -2.76615 -0.99528 :VZERY:v0,v0c,v0x -0.82121 0.00000 -0.82121 v5,v5c,v5x -0.82121 0.00000 -0.82121 :VZERX:v0,v0c,v0x -0.82121 0.00000 -0.82121 v5,v5c,v5x -0.82121 0.00000 -0.82121 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.4300 E(BOTTOM)= -2.710 E(TOP)= -2.150 LOCAL ORBITAL :E1_0001: E( 1)= -0.3800 E(BOTTOM)= -1.070 E(TOP)= 0.310 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7600 E(BOTTOM)= 0.760 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4105074 -0.3161734 -0.3161734 -0.3161734 0.5790818 :EIG00006: 0.9244329 1.0054126 1.0054126 1.0054126 1.1050060 :EIG00011: 1.1050060 1.1050060 1.1360501 1.1360501 1.1360501 :EIG00016: 1.4460509 1.4460509 1.9791310 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4105074 -2.4105074 -0.7407470 -0.7407470 -0.1041485 -0.1041485 -0.1041485 -0.1041485 0.5790818 0.5790818 0.9171737 0.9171737 0.9799243 0.9799243 0.9799243 0.9799243 1.0351733 1.0351733 1.0989813 1.0989813 1.1220837 1.1220837 1.1220837 1.1220837 1.1223895 1.1223895 1.1223895 1.1223895 1.1575447 1.1575447 1.4489643 1.4489643 1.4489643 1.4489643 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.253122 -0.104149 1.00000000 :BAN00009: 9 0.579082 0.883395 1.00000000 :BAN00010: 10 0.579082 0.883395 1.00000000 :BAN00011: 11 0.802377 0.966043 1.00000000 :BAN00012: 12 0.802377 0.966043 1.00000000 :BAN00013: 13 0.925444 1.003534 1.00000000 :BAN00014: 14 0.925444 1.003534 1.00000000 :BAN00015: 15 0.978603 1.013743 0.99827633 :BAN00016: 16 0.978603 1.013743 0.99827633 :BAN00017: 17 1.008950 1.059955 0.00172367 :BAN00018: 18 1.008950 1.059955 0.00172367 :BAN00019: 19 1.036276 1.098981 0.00000000 :BAN00020: 20 1.036276 1.098981 0.00000000 :BAN00021: 21 1.054620 1.122084 0.00000000 :BAN00022: 22 1.054620 1.122084 0.00000000 :BAN00023: 23 1.086785 1.122084 0.00000000 Energy to separate low and high energystates: 0.52908 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.50936 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.96763 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034696 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1277 5.2870 0.7474 4.8687 0.0000 0.0000 0.0000 0.2845 0.4869 0.0000 0.0000 0.0000 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: 1.9628 -2.3813 5.1721 -0.4332 0.0156 -0.2692 0.0050 -0.3010 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: 0.1649 0.8063 0.1149 0.8742 0.7318 0.8646 4.8637 0.9881 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.516506457 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.336003548 Ry :2S 001: 2S -1688.522337935 Ry :2PP001: 2P* -1628.675941944 Ry :2P 001: 2P -1315.198402210 Ry :3S 001: 3S -428.261540914 Ry :3PP001: 3P* -401.173714902 Ry :3P 001: 3P -328.525738683 Ry :3DD001: 3D* -286.230613608 Ry :3D 001: 3D -271.683184107 Ry :4S 001: 4S -109.592897060 Ry :4PP001: 4P* -97.331700141 Ry :4P 001: 4P -78.184385020 Ry :4DD001: 4D* -58.843088630 Ry :4D 001: 4D -55.349050287 Ry :5S 001: 5S -23.595654728 Ry :5PP001: 5P* -18.764430342 Ry :5P 001: 5P -14.110722755 Ry :4FF001: 4F* -29.906626124 Ry :4F 001: 4F -28.978992299 Ry :5DD001: 5D* -7.063427175 Ry :5D 001: 5D -6.369241848 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23577.447414 0.000000 45339213.140266 45362790.587680 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9652930 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0333691 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9655512 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0344488 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013130 :DIS : CHARGE DISTANCE ( 0.0013130 for atom 1 spin 1) 0.0013130 :BIG check (qbig,qrms,qtot) 0.438D-03 0.928D-03 0.131D-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 3.36908 DISTAN 0.0000154 :CHARG: CLM CHARGE TOTAL 12.47731 DISTAN 0.0001614 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.523D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.0926 Expected 0.0863 Next 0.0810 All 1.1424 :INFO : Bounds 0.451D-01 0.200D+00 0.124D+01 0.451D-01 :DIRM : MEMORY 8/8 RESCALE 5.226 RED 1.093 PRED 0.086 NEXT 0.081 :INFO : DMIXM and Projections 0.451D-01 0.810D-01 :DIRP : |BROYD|= 0.120D-03 |PRATT|= 0.466D-04 ANGLE= 37.5 DEGREES :DIRB : |BROYD|= 0.824D-03 |PRATT|= 0.457D-03 ANGLE= 33.7 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9656624 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0343376 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59383.613778 ------- Pu.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.59037E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7287981E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7287981E-04 :DEN : DENSITY INTEGRALS = -21881.310039 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76621 -2.76621 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76149 -2.76621 -0.99528 v5,v5c,v5x -3.76149 -2.76621 -0.99528 :VZERY:v0,v0c,v0x -0.82122 0.00000 -0.82122 v5,v5c,v5x -0.82122 0.00000 -0.82122 :VZERX:v0,v0c,v0x -0.82122 0.00000 -0.82122 v5,v5c,v5x -0.82122 0.00000 -0.82122 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.4300 E(BOTTOM)= -2.710 E(TOP)= -2.150 LOCAL ORBITAL :E1_0001: E( 1)= -0.3800 E(BOTTOM)= -1.070 E(TOP)= 0.310 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7600 E(BOTTOM)= 0.760 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4105489 -0.3162025 -0.3162025 -0.3162025 0.5790864 :EIG00006: 0.9243982 1.0053702 1.0053702 1.0053702 1.1049536 :EIG00011: 1.1049536 1.1049536 1.1360479 1.1360479 1.1360479 :EIG00016: 1.4460441 1.4460441 1.9791170 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4105489 -2.4105489 -0.7407811 -0.7407811 -0.1041752 -0.1041752 -0.1041752 -0.1041752 0.5790864 0.5790864 0.9171377 0.9171377 0.9798799 0.9798799 0.9798799 0.9798799 1.0351321 1.0351321 1.0989300 1.0989300 1.1220327 1.1220327 1.1220327 1.1220327 1.1223868 1.1223868 1.1223868 1.1223868 1.1575429 1.1575429 1.4489576 1.4489576 1.4489576 1.4489576 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.253143 -0.104175 1.00000000 :BAN00009: 9 0.579086 0.883385 1.00000000 :BAN00010: 10 0.579086 0.883385 1.00000000 :BAN00011: 11 0.802379 0.966001 1.00000000 :BAN00012: 12 0.802379 0.966001 1.00000000 :BAN00013: 13 0.925420 1.003487 1.00000000 :BAN00014: 14 0.925420 1.003487 1.00000000 :BAN00015: 15 0.978559 1.013699 0.99827320 :BAN00016: 16 0.978559 1.013699 0.99827320 :BAN00017: 17 1.008902 1.059910 0.00172680 :BAN00018: 18 1.008902 1.059910 0.00172680 :BAN00019: 19 1.036238 1.098930 0.00000000 :BAN00020: 20 1.036238 1.098930 0.00000000 :BAN00021: 21 1.054580 1.122033 0.00000000 :BAN00022: 22 1.054580 1.122033 0.00000000 :BAN00023: 23 1.086739 1.122033 0.00000000 Energy to separate low and high energystates: 0.52909 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.50931 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.96765 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034621 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1277 5.2871 0.7475 4.8685 0.0000 0.0000 0.0000 0.2845 0.4870 0.0000 0.0000 0.0000 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: 1.9628 -2.3814 5.1721 -0.4332 0.0156 -0.2692 0.0050 -0.3010 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: 0.1649 0.8063 0.1149 0.8742 0.7319 0.8646 4.8635 0.9881 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.515458204 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.336053803 Ry :2S 001: 2S -1688.522394996 Ry :2PP001: 2P* -1628.675997306 Ry :2P 001: 2P -1315.198459253 Ry :3S 001: 3S -428.261607565 Ry :3PP001: 3P* -401.173780879 Ry :3P 001: 3P -328.525805722 Ry :3DD001: 3D* -286.230679419 Ry :3D 001: 3D -271.683250341 Ry :4S 001: 4S -109.592966761 Ry :4PP001: 4P* -97.331769765 Ry :4P 001: 4P -78.184455005 Ry :4DD001: 4D* -58.843158601 Ry :4D 001: 4D -55.349120400 Ry :5S 001: 5S -23.595728057 Ry :5PP001: 5P* -18.764503381 Ry :5P 001: 5P -14.110794770 Ry :4FF001: 4F* -29.906696799 Ry :4F 001: 4F -28.979063030 Ry :5DD001: 5D* -7.063496761 Ry :5D 001: 5D -6.369310595 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23577.666555 0.000000 45339213.078832 45362790.745387 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9653683 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0332938 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9656624 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0343376 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012908 :DIS : CHARGE DISTANCE ( 0.0012908 for atom 1 spin 1) 0.0012908 :BIG check (qbig,qrms,qtot) 0.430D-03 0.913D-03 0.129D-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 3.36909 DISTAN 0.0000154 :CHARG: CLM CHARGE TOTAL 12.47731 DISTAN 0.0001594 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.535D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.9950 Expected 0.0810 Next 0.0806 All 0.9882 :INFO : Bounds 0.456D-01 0.200D+00 0.124D+01 0.456D-01 :DIRM : MEMORY 8/8 RESCALE 5.348 RED 0.995 PRED 0.081 NEXT 0.081 :INFO : DMIXM and Projections 0.456D-01 0.806D-01 :DIRP : |BROYD|= 0.243D-03 |PRATT|= 0.483D-04 ANGLE= 41.2 DEGREES :DIRB : |BROYD|= 0.158D-02 |PRATT|= 0.457D-03 ANGLE= 29.6 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9658792 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0341208 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59383.614357 ------- Pu.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.59039E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7296802E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7296802E-04 :DEN : DENSITY INTEGRALS = -21881.295923 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76634 -2.76634 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76161 -2.76634 -0.99527 v5,v5c,v5x -3.76161 -2.76634 -0.99527 :VZERY:v0,v0c,v0x -0.82123 0.00000 -0.82123 v5,v5c,v5x -0.82123 0.00000 -0.82123 :VZERX:v0,v0c,v0x -0.82123 0.00000 -0.82123 v5,v5c,v5x -0.82123 0.00000 -0.82123 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.4300 E(BOTTOM)= -2.710 E(TOP)= -2.150 LOCAL ORBITAL :E1_0001: E( 1)= -0.3800 E(BOTTOM)= -1.070 E(TOP)= 0.310 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7600 E(BOTTOM)= 0.760 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4106355 -0.3162633 -0.3162633 -0.3162633 0.5790937 :EIG00006: 0.9243248 1.0052800 1.0052800 1.0052800 1.1048425 :EIG00011: 1.1048425 1.1048425 1.1360419 1.1360419 1.1360419 :EIG00016: 1.4460287 1.4460287 1.9790852 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4106355 -2.4106355 -0.7408521 -0.7408521 -0.1042308 -0.1042308 -0.1042308 -0.1042308 0.5790937 0.5790937 0.9170616 0.9170616 0.9797855 0.9797855 0.9797855 0.9797855 1.0350447 1.0350447 1.0988212 1.0988212 1.1219245 1.1219245 1.1219245 1.1219245 1.1223801 1.1223801 1.1223801 1.1223801 1.1575379 1.1575379 1.4489426 1.4489426 1.4489426 1.4489426 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.253187 -0.104231 1.00000000 :BAN00009: 9 0.579094 0.883364 1.00000000 :BAN00010: 10 0.579094 0.883364 1.00000000 :BAN00011: 11 0.802382 0.965913 1.00000000 :BAN00012: 12 0.802382 0.965913 1.00000000 :BAN00013: 13 0.925369 1.003388 1.00000000 :BAN00014: 14 0.925369 1.003388 1.00000000 :BAN00015: 15 0.978467 1.013606 0.99826666 :BAN00016: 16 0.978467 1.013606 0.99826666 :BAN00017: 17 1.008799 1.059816 0.00173334 :BAN00018: 18 1.008799 1.059816 0.00173334 :BAN00019: 19 1.036156 1.098821 0.00000000 :BAN00020: 20 1.036156 1.098821 0.00000000 :BAN00021: 21 1.054496 1.121925 0.00000000 :BAN00022: 22 1.054496 1.121925 0.00000000 :BAN00023: 23 1.086642 1.121925 0.00000000 Energy to separate low and high energystates: 0.52909 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.50921 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.96766 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034703 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1277 5.2871 0.7476 4.8685 0.0000 0.0000 0.0000 0.2846 0.4870 0.0000 0.0000 0.0000 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: 1.9628 -2.3815 5.1722 -0.4332 0.0156 -0.2693 0.0050 -0.3011 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: 0.1649 0.8063 0.1149 0.8741 0.7319 0.8645 4.8635 0.9880 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.513388728 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.336209184 Ry :2S 001: 2S -1688.522560584 Ry :2PP001: 2P* -1628.676160378 Ry :2P 001: 2P -1315.198624801 Ry :3S 001: 3S -428.261785154 Ry :3PP001: 3P* -401.173957792 Ry :3P 001: 3P -328.525983339 Ry :3DD001: 3D* -286.230856196 Ry :3D 001: 3D -271.683427530 Ry :4S 001: 4S -109.593139293 Ry :4PP001: 4P* -97.331942296 Ry :4P 001: 4P -78.184626198 Ry :4DD001: 4D* -58.843330072 Ry :4D 001: 4D -55.349291561 Ry :5S 001: 5S -23.595892878 Ry :5PP001: 5P* -18.764666819 Ry :5P 001: 5P -14.110953555 Ry :4FF001: 4F* -29.906869828 Ry :4F 001: 4F -28.979235874 Ry :5DD001: 5D* -7.063648515 Ry :5D 001: 5D -6.369459964 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23578.066251 0.000000 45339213.096975 45362791.163227 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9652868 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0333754 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9658792 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0341208 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009577 :DIS : CHARGE DISTANCE ( 0.0009577 for atom 1 spin 1) 0.0009577 :BIG check (qbig,qrms,qtot) 0.319D-03 0.677D-03 0.958D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.36911 DISTAN 0.0000113 :CHARG: CLM CHARGE TOTAL 12.47731 DISTAN 0.0001183 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.566D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.7361 Expected 0.0806 Next 0.1035 All 0.7419 :INFO : Bounds 0.615D-01 0.200D+00 0.966D+00 0.615D-01 :DIRM : MEMORY 8/8 RESCALE 5.664 RED 0.736 PRED 0.081 NEXT 0.104 :INFO : DMIXM and Projections 0.615D-01 0.104D+00 :DIRP : |BROYD|= 0.108D-03 |PRATT|= 0.504D-04 ANGLE= 64.9 DEGREES :DIRB : |BROYD|= 0.785D-03 |PRATT|= 0.457D-03 ANGLE= 30.2 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9659729 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0340271 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59383.615434 ------- Pu.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.59040E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7299414E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7299414E-04 :DEN : DENSITY INTEGRALS = -21881.289524 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76638 -2.76638 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76165 -2.76638 -0.99527 v5,v5c,v5x -3.76165 -2.76638 -0.99527 :VZERY:v0,v0c,v0x -0.82123 0.00000 -0.82123 v5,v5c,v5x -0.82123 0.00000 -0.82123 :VZERX:v0,v0c,v0x -0.82123 0.00000 -0.82123 v5,v5c,v5x -0.82123 0.00000 -0.82123 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.4300 E(BOTTOM)= -2.710 E(TOP)= -2.150 LOCAL ORBITAL :E1_0001: E( 1)= -0.3800 E(BOTTOM)= -1.070 E(TOP)= 0.310 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7600 E(BOTTOM)= 0.760 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4106775 -0.3162932 -0.3162932 -0.3162932 0.5790953 :EIG00006: 0.9242886 1.0052362 1.0052362 1.0052362 1.1047883 :EIG00011: 1.1047883 1.1047883 1.1360371 1.1360371 1.1360371 :EIG00016: 1.4460197 1.4460197 1.9790683 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4106775 -2.4106775 -0.7408867 -0.7408867 -0.1042583 -0.1042583 -0.1042583 -0.1042583 0.5790953 0.5790953 0.9170242 0.9170242 0.9797397 0.9797397 0.9797397 0.9797397 1.0350023 1.0350023 1.0987682 1.0987682 1.1218718 1.1218718 1.1218718 1.1218718 1.1223750 1.1223750 1.1223750 1.1223750 1.1575335 1.1575335 1.4489337 1.4489337 1.4489337 1.4489337 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.253209 -0.104258 1.00000000 :BAN00009: 9 0.579095 0.883352 1.00000000 :BAN00010: 10 0.579095 0.883352 1.00000000 :BAN00011: 11 0.802381 0.965870 1.00000000 :BAN00012: 12 0.802381 0.965870 1.00000000 :BAN00013: 13 0.925343 1.003339 1.00000000 :BAN00014: 14 0.925343 1.003339 1.00000000 :BAN00015: 15 0.978421 1.013560 0.99826355 :BAN00016: 16 0.978421 1.013560 0.99826355 :BAN00017: 17 1.008750 1.059770 0.00173645 :BAN00018: 18 1.008750 1.059770 0.00173645 :BAN00019: 19 1.036117 1.098768 0.00000000 :BAN00020: 20 1.036117 1.098768 0.00000000 :BAN00021: 21 1.054454 1.121872 0.00000000 :BAN00022: 22 1.054454 1.121872 0.00000000 :BAN00023: 23 1.086595 1.121872 0.00000000 Energy to separate low and high energystates: 0.52910 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.50916 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.96766 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034717 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1277 5.2871 0.7476 4.8684 0.0000 0.0000 0.0000 0.2846 0.4871 0.0000 0.0000 0.0000 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: 1.9628 -2.3815 5.1722 -0.4333 0.0156 -0.2693 0.0050 -0.3011 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: 0.1649 0.8063 0.1149 0.8741 0.7320 0.8645 4.8634 0.9880 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.512331149 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.336271328 Ry :2S 001: 2S -1688.522628980 Ry :2PP001: 2P* -1628.676227250 Ry :2P 001: 2P -1315.198693186 Ry :3S 001: 3S -428.261861661 Ry :3PP001: 3P* -401.174033756 Ry :3P 001: 3P -328.526060116 Ry :3DD001: 3D* -286.230932056 Ry :3D 001: 3D -271.683503730 Ry :4S 001: 4S -109.593217630 Ry :4PP001: 4P* -97.332020572 Ry :4P 001: 4P -78.184704682 Ry :4DD001: 4D* -58.843408548 Ry :4D 001: 4D -55.349370124 Ry :5S 001: 5S -23.595972019 Ry :5PP001: 5P* -18.764745367 Ry :5P 001: 5P -14.111030082 Ry :4FF001: 4F* -29.906948892 Ry :4F 001: 4F -28.979314963 Ry :5DD001: 5D* -7.063721718 Ry :5D 001: 5D -6.369532036 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23578.267468 0.000000 45339213.065144 45362791.332613 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9652728 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0333895 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9659729 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0340271 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008274 :DIS : CHARGE DISTANCE ( 0.0008274 for atom 1 spin 1) 0.0008274 :BIG check (qbig,qrms,qtot) 0.276D-03 0.585D-03 0.827D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.36911 DISTAN 0.0000111 :CHARG: CLM CHARGE TOTAL 12.47731 DISTAN 0.0001023 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.572D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.9254 Expected 0.1035 Next 0.1062 All 0.8661 :INFO : Bounds 0.710D-01 0.200D+00 0.942D+00 0.710D-01 :DIRM : MEMORY 8/8 RESCALE 5.720 RED 0.925 PRED 0.104 NEXT 0.106 :INFO : DMIXM and Projections 0.710D-01 0.106D+00 :DIRP : |BROYD|= 0.241D-03 |PRATT|= 0.577D-04 ANGLE= 60.6 DEGREES :DIRB : |BROYD|= 0.172D-02 |PRATT|= 0.457D-03 ANGLE= 29.4 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9661843 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0338157 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59383.616000 ------- Pu.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.59041E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7305946E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7305946E-04 :DEN : DENSITY INTEGRALS = -21881.274834 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76649 -2.76649 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76176 -2.76649 -0.99527 v5,v5c,v5x -3.76176 -2.76649 -0.99527 :VZERY:v0,v0c,v0x -0.82125 0.00000 -0.82125 v5,v5c,v5x -0.82125 0.00000 -0.82125 :VZERX:v0,v0c,v0x -0.82125 0.00000 -0.82125 v5,v5c,v5x -0.82125 0.00000 -0.82125 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.4300 E(BOTTOM)= -2.710 E(TOP)= -2.150 LOCAL ORBITAL :E1_0001: E( 1)= -0.3800 E(BOTTOM)= -1.070 E(TOP)= 0.310 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7600 E(BOTTOM)= 0.760 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4107700 -0.3163588 -0.3163588 -0.3163588 0.5790996 :EIG00006: 0.9242090 1.0051396 1.0051396 1.0051396 1.1046692 :EIG00011: 1.1046692 1.1046692 1.1360275 1.1360275 1.1360275 :EIG00016: 1.4460008 1.4460008 1.9790313 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4107700 -2.4107700 -0.7409629 -0.7409629 -0.1043186 -0.1043186 -0.1043186 -0.1043186 0.5790996 0.5790996 0.9169418 0.9169418 0.9796387 0.9796387 0.9796387 0.9796387 1.0349086 1.0349086 1.0986514 1.0986514 1.1217558 1.1217558 1.1217558 1.1217558 1.1223646 1.1223646 1.1223646 1.1223646 1.1575249 1.1575249 1.4489151 1.4489151 1.4489151 1.4489151 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.253256 -0.104319 1.00000000 :BAN00009: 9 0.579100 0.883326 1.00000000 :BAN00010: 10 0.579100 0.883326 1.00000000 :BAN00011: 11 0.802381 0.965775 1.00000000 :BAN00012: 12 0.802381 0.965775 1.00000000 :BAN00013: 13 0.925286 1.003232 1.00000000 :BAN00014: 14 0.925286 1.003232 1.00000000 :BAN00015: 15 0.978322 1.013460 0.99825666 :BAN00016: 16 0.978322 1.013460 0.99825666 :BAN00017: 17 1.008640 1.059668 0.00174334 :BAN00018: 18 1.008640 1.059668 0.00174334 :BAN00019: 19 1.036029 1.098651 0.00000000 :BAN00020: 20 1.036029 1.098651 0.00000000 :BAN00021: 21 1.054364 1.121756 0.00000000 :BAN00022: 22 1.054364 1.121756 0.00000000 :BAN00023: 23 1.086491 1.121756 0.00000000 Energy to separate low and high energystates: 0.52910 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.50905 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.96763 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034928 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1277 5.2872 0.7476 4.8686 0.0000 0.0000 0.0000 0.2846 0.4870 0.0000 0.0000 0.0000 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: 1.9628 -2.3816 5.1723 -0.4333 0.0156 -0.2693 0.0050 -0.3012 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: 0.1649 0.8063 0.1149 0.8741 0.7319 0.8645 4.8636 0.9879 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.510119383 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.336425695 Ry :2S 001: 2S -1688.522795860 Ry :2PP001: 2P* -1628.676391081 Ry :2P 001: 2P -1315.198860029 Ry :3S 001: 3S -428.262043309 Ry :3PP001: 3P* -401.174214537 Ry :3P 001: 3P -328.526241929 Ry :3DD001: 3D* -286.231112692 Ry :3D 001: 3D -271.683684905 Ry :4S 001: 4S -109.593396619 Ry :4PP001: 4P* -97.332199523 Ry :4P 001: 4P -78.184882943 Ry :4DD001: 4D* -58.843587014 Ry :4D 001: 4D -55.349548472 Ry :5S 001: 5S -23.596147499 Ry :5PP001: 5P* -18.764919449 Ry :5P 001: 5P -14.111199413 Ry :4FF001: 4F* -29.907128959 Ry :4F 001: 4F -28.979494927 Ry :5DD001: 5D* -7.063883564 Ry :5D 001: 5D -6.369691338 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23578.723593 0.000000 45339213.048274 45362791.771866 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9650613 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336010 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9661843 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0338157 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003144 :DIS : CHARGE DISTANCE ( 0.0003144 for atom 1 spin 1) 0.0003144 :BIG check (qbig,qrms,qtot) 0.105D-03 0.222D-03 0.314D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.36912 DISTAN 0.0000088 :CHARG: CLM CHARGE TOTAL 12.47731 DISTAN 0.0000389 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.574D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.6234 Expected 0.1062 Next 0.2810 All 0.3908 :INFO : Bounds 0.142D+00 0.200D+00 0.356D+00 0.142D+00 :DIRM : MEMORY 8/8 RESCALE 5.745 RED 0.623 PRED 0.106 NEXT 0.281 :INFO : DMIXM and Projections 0.142D+00 0.281D+00 :DIRP : |BROYD|= 0.678D-04 |PRATT|= 0.922D-04 ANGLE= 25.0 DEGREES :DIRB : |BROYD|= 0.225D-03 |PRATT|= 0.357D-03 ANGLE= 34.2 DEGREES MSEC1 MIXING SCHEME WITH 0.142 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9662091 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0337909 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59383.617134 ------- Pu.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.59042E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7307267E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7307267E-04 :DEN : DENSITY INTEGRALS = -21881.273389 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76651 -2.76651 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76178 -2.76651 -0.99527 v5,v5c,v5x -3.76178 -2.76651 -0.99527 :VZERY:v0,v0c,v0x -0.82125 0.00000 -0.82125 v5,v5c,v5x -0.82125 0.00000 -0.82125 :VZERX:v0,v0c,v0x -0.82125 0.00000 -0.82125 v5,v5c,v5x -0.82125 0.00000 -0.82125 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.4300 E(BOTTOM)= -2.710 E(TOP)= -2.150 LOCAL ORBITAL :E1_0001: E( 1)= -0.3800 E(BOTTOM)= -1.070 E(TOP)= 0.310 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7600 E(BOTTOM)= 0.760 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4107796 -0.3163653 -0.3163653 -0.3163653 0.5791007 :EIG00006: 0.9242013 1.0051294 1.0051294 1.0051294 1.1046566 :EIG00011: 1.1046566 1.1046566 1.1360276 1.1360276 1.1360276 :EIG00016: 1.4459994 1.4459994 1.9790284 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4107796 -2.4107796 -0.7409706 -0.7409706 -0.1043245 -0.1043245 -0.1043245 -0.1043245 0.5791007 0.5791007 0.9169337 0.9169337 0.9796280 0.9796280 0.9796280 0.9796280 1.0348987 1.0348987 1.0986392 1.0986392 1.1217436 1.1217436 1.1217436 1.1217436 1.1223646 1.1223646 1.1223646 1.1223646 1.1575250 1.1575250 1.4489137 1.4489137 1.4489137 1.4489137 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.253261 -0.104325 1.00000000 :BAN00009: 9 0.579101 0.883324 1.00000000 :BAN00010: 10 0.579101 0.883324 1.00000000 :BAN00011: 11 0.802382 0.965765 1.00000000 :BAN00012: 12 0.802382 0.965765 1.00000000 :BAN00013: 13 0.925281 1.003221 1.00000000 :BAN00014: 14 0.925281 1.003221 1.00000000 :BAN00015: 15 0.978311 1.013449 0.99825550 :BAN00016: 16 0.978311 1.013449 0.99825550 :BAN00017: 17 1.008628 1.059658 0.00173983 :BAN00018: 18 1.008628 1.059658 0.00173983 :BAN00019: 19 1.036020 1.098639 0.00000000 :BAN00020: 20 1.036020 1.098639 0.00000000 :BAN00021: 21 1.054354 1.121744 0.00000000 :BAN00022: 22 1.054354 1.121744 0.00000000 :BAN00023: 23 1.086480 1.121744 0.00000000 Energy to separate low and high energystates: 0.52910 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.50904 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.96758 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034960 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1277 5.2872 0.7475 4.8687 0.0000 0.0000 0.0000 0.2846 0.4870 0.0000 0.0000 0.0000 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: 1.9628 -2.3816 5.1723 -0.4333 0.0156 -0.2693 0.0050 -0.3012 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: 0.1649 0.8063 0.1149 0.8741 0.7318 0.8645 4.8637 0.9879 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.509722882 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.336436119 Ry :2S 001: 2S -1688.522808839 Ry :2PP001: 2P* -1628.676403419 Ry :2P 001: 2P -1315.198872999 Ry :3S 001: 3S -428.262060108 Ry :3PP001: 3P* -401.174231047 Ry :3P 001: 3P -328.526258923 Ry :3DD001: 3D* -286.231129126 Ry :3D 001: 3D -271.683701517 Ry :4S 001: 4S -109.593415029 Ry :4PP001: 4P* -97.332217894 Ry :4P 001: 4P -78.184901414 Ry :4DD001: 4D* -58.843605463 Ry :4D 001: 4D -55.349566959 Ry :5S 001: 5S -23.596166315 Ry :5PP001: 5P* -18.764938115 Ry :5P 001: 5P -14.111217597 Ry :4FF001: 4F* -29.907147640 Ry :4F 001: 4F -28.979513625 Ry :5DD001: 5D* -7.063900926 Ry :5D 001: 5D -6.369708423 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23578.849929 0.000000 45339213.027266 45362791.877195 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9650298 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336326 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9662091 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0337909 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002184 :DIS : CHARGE DISTANCE ( 0.0002184 for atom 1 spin 1) 0.0002184 :BIG check (qbig,qrms,qtot) 0.728D-04 0.154D-03 0.218D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.36912 DISTAN 0.0000065 :CHARG: CLM CHARGE TOTAL 12.47731 DISTAN 0.0000278 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.543D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.7239 Expected 0.2810 Next 0.3248 All 0.7145 :INFO : Bounds 0.200D+00 0.200D+00 0.308D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.427 RED 0.724 PRED 0.281 NEXT 0.325 :INFO : DMIXM and Projections 0.200D+00 0.325D+00 :DIRP : |BROYD|= 0.950D-04 |PRATT|= 0.901D-04 ANGLE= 29.8 DEGREES :DIRB : |BROYD|= 0.482D-03 |PRATT|= 0.359D-03 ANGLE= 30.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9662648 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0337352 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59383.617422 ------- Pu.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.59042E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7310748E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7310748E-04 :DEN : DENSITY INTEGRALS = -21881.269502 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76655 -2.76655 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76181 -2.76655 -0.99526 v5,v5c,v5x -3.76181 -2.76655 -0.99526 :VZERY:v0,v0c,v0x -0.82125 0.00000 -0.82125 v5,v5c,v5x -0.82125 0.00000 -0.82125 :VZERX:v0,v0c,v0x -0.82125 0.00000 -0.82125 v5,v5c,v5x -0.82125 0.00000 -0.82125 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.4300 E(BOTTOM)= -2.710 E(TOP)= -2.150 LOCAL ORBITAL :E1_0001: E( 1)= -0.3800 E(BOTTOM)= -1.070 E(TOP)= 0.310 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7600 E(BOTTOM)= 0.760 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4108044 -0.3163826 -0.3163826 -0.3163826 0.5791021 :EIG00006: 0.9241800 1.0051030 1.0051030 1.0051030 1.1046244 :EIG00011: 1.1046244 1.1046244 1.1360259 1.1360259 1.1360259 :EIG00016: 1.4459946 1.4459946 1.9790193 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4108044 -2.4108044 -0.7409908 -0.7409908 -0.1043403 -0.1043403 -0.1043403 -0.1043403 0.5791021 0.5791021 0.9169117 0.9169117 0.9796005 0.9796005 0.9796005 0.9796005 1.0348732 1.0348732 1.0986076 1.0986076 1.1217122 1.1217122 1.1217122 1.1217122 1.1223627 1.1223627 1.1223627 1.1223627 1.1575236 1.1575236 1.4489090 1.4489090 1.4489090 1.4489090 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.253273 -0.104340 1.00000000 :BAN00009: 9 0.579102 0.883317 1.00000000 :BAN00010: 10 0.579102 0.883317 1.00000000 :BAN00011: 11 0.802383 0.965740 1.00000000 :BAN00012: 12 0.802383 0.965740 1.00000000 :BAN00013: 13 0.925265 1.003192 1.00000000 :BAN00014: 14 0.925265 1.003192 1.00000000 :BAN00015: 15 0.978284 1.013422 0.99825402 :BAN00016: 16 0.978284 1.013422 0.99825402 :BAN00017: 17 1.008598 1.059630 0.00174598 :BAN00018: 18 1.008598 1.059630 0.00174598 :BAN00019: 19 1.035996 1.098608 0.00000000 :BAN00020: 20 1.035996 1.098608 0.00000000 :BAN00021: 21 1.054329 1.121712 0.00000000 :BAN00022: 22 1.054329 1.121712 0.00000000 :BAN00023: 23 1.086452 1.121712 0.00000000 Energy to separate low and high energystates: 0.52910 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.50901 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.96765 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034911 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1277 5.2872 0.7476 4.8685 0.0000 0.0000 0.0000 0.2846 0.4871 0.0000 0.0000 0.0000 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: 1.9628 -2.3816 5.1723 -0.4333 0.0156 -0.2694 0.0050 -0.3012 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: 0.1649 0.8063 0.1149 0.8741 0.7320 0.8645 4.8635 0.9879 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.509311955 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.336469912 Ry :2S 001: 2S -1688.522847660 Ry :2PP001: 2P* -1628.676441001 Ry :2P 001: 2P -1315.198911813 Ry :3S 001: 3S -428.262106159 Ry :3PP001: 3P* -401.174276564 Ry :3P 001: 3P -328.526305321 Ry :3DD001: 3D* -286.231174511 Ry :3D 001: 3D -271.683747235 Ry :4S 001: 4S -109.593463943 Ry :4PP001: 4P* -97.332266735 Ry :4P 001: 4P -78.184950448 Ry :4DD001: 4D* -58.843654452 Ry :4D 001: 4D -55.349616016 Ry :5S 001: 5S -23.596215205 Ry :5PP001: 5P* -18.764986563 Ry :5P 001: 5P -14.111264586 Ry :4FF001: 4F* -29.907197046 Ry :4F 001: 4F -28.979563060 Ry :5DD001: 5D* -7.063945670 Ry :5D 001: 5D -6.369752412 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23578.852418 0.000000 45339212.995435 45362791.847853 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9650788 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0335836 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9662648 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0337352 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002382 :DIS : CHARGE DISTANCE ( 0.0002382 for atom 1 spin 1) 0.0002382 :BIG check (qbig,qrms,qtot) 0.794D-04 0.168D-03 0.238D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.36913 DISTAN 0.0000074 :CHARG: CLM CHARGE TOTAL 12.47730 DISTAN 0.0000295 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.514D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 1.1006 Expected 0.3248 Next 0.3019 All 1.0651 :INFO : Bounds 0.188D+00 0.200D+00 0.331D+00 0.188D+00 :DIRM : MEMORY 8/8 RESCALE 5.136 RED 1.101 PRED 0.325 NEXT 0.302 :INFO : DMIXM and Projections 0.188D+00 0.302D+00 :DIRP : |BROYD|= 0.911D-04 |PRATT|= 0.912D-04 ANGLE= 46.7 DEGREES :DIRB : |BROYD|= 0.547D-03 |PRATT|= 0.357D-03 ANGLE= 34.4 DEGREES MSEC1 MIXING SCHEME WITH 0.188 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9663340 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336660 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59383.617545 ------- Pu.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.59043E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7313842E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7313842E-04 :DEN : DENSITY INTEGRALS = -21881.264778 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76659 -2.76659 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76185 -2.76659 -0.99526 v5,v5c,v5x -3.76185 -2.76659 -0.99526 :VZERY:v0,v0c,v0x -0.82125 0.00000 -0.82125 v5,v5c,v5x -0.82125 0.00000 -0.82125 :VZERX:v0,v0c,v0x -0.82125 0.00000 -0.82125 v5,v5c,v5x -0.82125 0.00000 -0.82125 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.4300 E(BOTTOM)= -2.710 E(TOP)= -2.150 LOCAL ORBITAL :E1_0001: E( 1)= -0.3800 E(BOTTOM)= -1.070 E(TOP)= 0.310 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7600 E(BOTTOM)= 0.760 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4108336 -0.3164030 -0.3164030 -0.3164030 0.5791041 :EIG00006: 0.9241553 1.0050723 1.0050723 1.0050723 1.1045866 :EIG00011: 1.1045866 1.1045866 1.1360240 1.1360240 1.1360240 :EIG00016: 1.4459893 1.4459893 1.9790085 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4108336 -2.4108336 -0.7410146 -0.7410146 -0.1043590 -0.1043590 -0.1043590 -0.1043590 0.5791041 0.5791041 0.9168861 0.9168861 0.9795684 0.9795684 0.9795684 0.9795684 1.0348434 1.0348434 1.0985706 1.0985706 1.1216754 1.1216754 1.1216754 1.1216754 1.1223605 1.1223605 1.1223605 1.1223605 1.1575220 1.1575220 1.4489038 1.4489038 1.4489038 1.4489038 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.253288 -0.104359 1.00000000 :BAN00009: 9 0.579104 0.883310 1.00000000 :BAN00010: 10 0.579104 0.883310 1.00000000 :BAN00011: 11 0.802384 0.965710 1.00000000 :BAN00012: 12 0.802384 0.965710 1.00000000 :BAN00013: 13 0.925248 1.003158 1.00000000 :BAN00014: 14 0.925248 1.003158 1.00000000 :BAN00015: 15 0.978253 1.013390 0.99825201 :BAN00016: 16 0.978253 1.013390 0.99825201 :BAN00017: 17 1.008563 1.059598 0.00175055 :BAN00018: 18 1.008563 1.059598 0.00175055 :BAN00019: 19 1.035968 1.098571 0.00000000 :BAN00020: 20 1.035968 1.098571 0.00000000 :BAN00021: 21 1.054300 1.121675 0.00000000 :BAN00022: 22 1.054300 1.121675 0.00000000 :BAN00023: 23 1.086419 1.121675 0.00000000 Energy to separate low and high energystates: 0.52910 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.50897 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.96760 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.035041 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1277 5.2872 0.7475 4.8687 0.0000 0.0000 0.0000 0.2846 0.4870 0.0000 0.0000 0.0000 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: 1.9628 -2.3817 5.1723 -0.4334 0.0156 -0.2694 0.0050 -0.3012 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: 0.1649 0.8063 0.1149 0.8741 0.7319 0.8645 4.8637 0.9878 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.508469558 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.336517529 Ry :2S 001: 2S -1688.522899736 Ry :2PP001: 2P* -1628.676491970 Ry :2P 001: 2P -1315.198963874 Ry :3S 001: 3S -428.262164196 Ry :3PP001: 3P* -401.174334199 Ry :3P 001: 3P -328.526363543 Ry :3DD001: 3D* -286.231232051 Ry :3D 001: 3D -271.683805023 Ry :4S 001: 4S -109.593522516 Ry :4PP001: 4P* -97.332325270 Ry :4P 001: 4P -78.185008823 Ry :4DD001: 4D* -58.843712854 Ry :4D 001: 4D -55.349674393 Ry :5S 001: 5S -23.596272107 Ry :5PP001: 5P* -18.765042947 Ry :5P 001: 5P -14.111319249 Ry :4FF001: 4F* -29.907255949 Ry :4F 001: 4F -28.979621942 Ry :5DD001: 5D* -7.063997761 Ry :5D 001: 5D -6.369803635 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23579.036032 0.000000 45339212.984294 45362792.020325 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9649489 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0337136 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9663340 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336660 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000427 :DIS : CHARGE DISTANCE ( 0.0000427 for atom 1 spin 1) 0.0000427 :BIG check (qbig,qrms,qtot) 0.142D-04 0.302D-04 0.427D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.36914 DISTAN 0.0000039 :CHARG: CLM CHARGE TOTAL 12.47730 DISTAN 0.0000066 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.494D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.4063 Expected 0.3019 Next 0.5409 All 0.2537 :INFO : Bounds 0.376D+00 0.200D+00 0.185D+00 0.185D+00 :DIRM : MEMORY 8/8 RESCALE 4.939 RED 0.406 PRED 0.302 NEXT 0.541 :INFO : DMIXM and Projections 0.185D+00 0.541D+00 :DIRP : |BROYD|= 0.106D-03 |PRATT|= 0.457D-04 ANGLE= 49.2 DEGREES :DIRB : |BROYD|= 0.728D-03 |PRATT|= 0.891D-04 ANGLE= 46.2 DEGREES MSEC1 MIXING SCHEME WITH 0.185 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9662393 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0337607 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59383.618052 ------- Pu.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.59042E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7311907E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7311907E-04 :DEN : DENSITY INTEGRALS = -21881.270758 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76655 -2.76655 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76181 -2.76655 -0.99525 v5,v5c,v5x -3.76181 -2.76655 -0.99525 :VZERY:v0,v0c,v0x -0.82125 0.00000 -0.82125 v5,v5c,v5x -0.82125 0.00000 -0.82125 :VZERX:v0,v0c,v0x -0.82125 0.00000 -0.82125 v5,v5c,v5x -0.82125 0.00000 -0.82125 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.4300 E(BOTTOM)= -2.710 E(TOP)= -2.150 LOCAL ORBITAL :E1_0001: E( 1)= -0.3800 E(BOTTOM)= -1.070 E(TOP)= 0.310 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7600 E(BOTTOM)= 0.760 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4107945 -0.3163750 -0.3163750 -0.3163750 0.5791018 :EIG00006: 0.9241889 1.0051124 1.0051124 1.0051124 1.1046362 :EIG00011: 1.1046362 1.1046362 1.1360286 1.1360286 1.1360286 :EIG00016: 1.4459973 1.4459973 1.9790242 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4107945 -2.4107945 -0.7409822 -0.7409822 -0.1043332 -0.1043332 -0.1043332 -0.1043332 0.5791018 0.5791018 0.9169208 0.9169208 0.9796103 0.9796103 0.9796103 0.9796103 1.0348823 1.0348823 1.0986192 1.0986192 1.1217237 1.1217237 1.1217237 1.1217237 1.1223654 1.1223654 1.1223654 1.1223654 1.1575262 1.1575262 1.4489117 1.4489117 1.4489117 1.4489117 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.253267 -0.104333 1.00000000 :BAN00009: 9 0.579102 0.883321 1.00000000 :BAN00010: 10 0.579102 0.883321 1.00000000 :BAN00011: 11 0.802385 0.965750 1.00000000 :BAN00012: 12 0.802385 0.965750 1.00000000 :BAN00013: 13 0.925271 1.003203 1.00000000 :BAN00014: 14 0.925271 1.003203 1.00000000 :BAN00015: 15 0.978294 1.013432 0.99825466 :BAN00016: 16 0.978294 1.013432 0.99825466 :BAN00017: 17 1.008609 1.059640 0.00174534 :BAN00018: 18 1.008609 1.059640 0.00174534 :BAN00019: 19 1.036005 1.098619 0.00000000 :BAN00020: 20 1.036005 1.098619 0.00000000 :BAN00021: 21 1.054338 1.121724 0.00000000 :BAN00022: 22 1.054338 1.121724 0.00000000 :BAN00023: 23 1.086462 1.121724 0.00000000 Energy to separate low and high energystates: 0.52910 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.50902 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.96765 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034798 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1277 5.2872 0.7477 4.8683 0.0000 0.0000 0.0000 0.2846 0.4871 0.0000 0.0000 0.0000 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: 1.9628 -2.3816 5.1723 -0.4333 0.0156 -0.2694 0.0050 -0.3012 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: 0.1649 0.8063 0.1149 0.8741 0.7320 0.8645 4.8633 0.9879 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.509431955 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.336449347 Ry :2S 001: 2S -1688.522827985 Ry :2PP001: 2P* -1628.676421077 Ry :2P 001: 2P -1315.198892138 Ry :3S 001: 3S -428.262089366 Ry :3PP001: 3P* -401.174259450 Ry :3P 001: 3P -328.526288915 Ry :3DD001: 3D* -286.231157277 Ry :3D 001: 3D -271.683730197 Ry :4S 001: 4S -109.593451712 Ry :4PP001: 4P* -97.332254427 Ry :4P 001: 4P -78.184938467 Ry :4DD001: 4D* -58.843642329 Ry :4D 001: 4D -55.349603963 Ry :5S 001: 5S -23.596201950 Ry :5PP001: 5P* -18.764973178 Ry :5P 001: 5P -14.111250872 Ry :4FF001: 4F* -29.907184761 Ry :4F 001: 4F -28.979550828 Ry :5DD001: 5D* -7.063931939 Ry :5D 001: 5D -6.369738696 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23578.862618 0.000000 45339212.976654 45362791.839272 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9651914 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0334711 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9662393 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0337607 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003926 :DIS : CHARGE DISTANCE ( 0.0003926 for atom 1 spin 1) 0.0003926 :BIG check (qbig,qrms,qtot) 0.131D-03 0.278D-03 0.393D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.36915 DISTAN 0.0000055 :CHARG: CLM CHARGE TOTAL 12.47730 DISTAN 0.0000481 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.493D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 5.2382 Expected 0.5409 Next 0.0782 All 6.2885 :INFO : Bounds 0.924D-01 0.200D+00 0.128D+01 0.924D-01 :DIRM : MEMORY 8/8 RESCALE 4.925 RED 5.238 PRED 0.541 NEXT 0.078 :INFO : DMIXM and Projections 0.924D-01 0.782D-01 :DIRP : |BROYD|= 0.953D-04 |PRATT|= 0.324D-04 ANGLE= 42.9 DEGREES :DIRB : |BROYD|= 0.654D-03 |PRATT|= 0.280D-03 ANGLE= 29.7 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9663223 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336777 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59383.617543 ------- Pu.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.59043E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7315321E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7315321E-04 :DEN : DENSITY INTEGRALS = -21881.265039 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76660 -2.76660 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76185 -2.76660 -0.99525 v5,v5c,v5x -3.76185 -2.76660 -0.99525 :VZERY:v0,v0c,v0x -0.82125 0.00000 -0.82125 v5,v5c,v5x -0.82125 0.00000 -0.82125 :VZERX:v0,v0c,v0x -0.82125 0.00000 -0.82125 v5,v5c,v5x -0.82125 0.00000 -0.82125 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.4300 E(BOTTOM)= -2.710 E(TOP)= -2.150 LOCAL ORBITAL :E1_0001: E( 1)= -0.3800 E(BOTTOM)= -1.070 E(TOP)= 0.310 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7600 E(BOTTOM)= 0.760 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4108298 -0.3163998 -0.3163998 -0.3163998 0.5791041 :EIG00006: 0.9241589 1.0050752 1.0050752 1.0050752 1.1045905 :EIG00011: 1.1045905 1.1045905 1.1360259 1.1360259 1.1360259 :EIG00016: 1.4459906 1.4459906 1.9790109 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4108298 -2.4108298 -0.7410111 -0.7410111 -0.1043559 -0.1043559 -0.1043559 -0.1043559 0.5791041 0.5791041 0.9168897 0.9168897 0.9795714 0.9795714 0.9795714 0.9795714 1.0348463 1.0348463 1.0985745 1.0985745 1.1216792 1.1216792 1.1216792 1.1216792 1.1223624 1.1223624 1.1223624 1.1223624 1.1575239 1.1575239 1.4489051 1.4489051 1.4489051 1.4489051 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.253285 -0.104356 1.00000000 :BAN00009: 9 0.579104 0.883312 1.00000000 :BAN00010: 10 0.579104 0.883312 1.00000000 :BAN00011: 11 0.802386 0.965713 1.00000000 :BAN00012: 12 0.802386 0.965713 1.00000000 :BAN00013: 13 0.925249 1.003162 1.00000000 :BAN00014: 14 0.925249 1.003162 1.00000000 :BAN00015: 15 0.978256 1.013393 0.99825199 :BAN00016: 16 0.978256 1.013393 0.99825199 :BAN00017: 17 1.008567 1.059602 0.00174801 :BAN00018: 18 1.008567 1.059602 0.00174801 :BAN00019: 19 1.035971 1.098575 0.00000000 :BAN00020: 20 1.035971 1.098575 0.00000000 :BAN00021: 21 1.054303 1.121679 0.00000000 :BAN00022: 22 1.054303 1.121679 0.00000000 :BAN00023: 23 1.086422 1.121679 0.00000000 Energy to separate low and high energystates: 0.52910 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.50898 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.96763 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034941 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1277 5.2872 0.7476 4.8685 0.0000 0.0000 0.0000 0.2846 0.4870 0.0000 0.0000 0.0000 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: 1.9628 -2.3817 5.1723 -0.4334 0.0156 -0.2694 0.0050 -0.3012 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: 0.1649 0.8063 0.1149 0.8741 0.7320 0.8645 4.8635 0.9878 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.508612837 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.336508022 Ry :2S 001: 2S -1688.522891821 Ry :2PP001: 2P* -1628.676483638 Ry :2P 001: 2P -1315.198955958 Ry :3S 001: 3S -428.262159891 Ry :3PP001: 3P* -401.174329538 Ry :3P 001: 3P -328.526359612 Ry :3DD001: 3D* -286.231227268 Ry :3D 001: 3D -271.683800458 Ry :4S 001: 4S -109.593522310 Ry :4PP001: 4P* -97.332324989 Ry :4P 001: 4P -78.185008789 Ry :4DD001: 4D* -58.843712699 Ry :4D 001: 4D -55.349674290 Ry :5S 001: 5S -23.596270487 Ry :5PP001: 5P* -18.765041103 Ry :5P 001: 5P -14.111316756 Ry :4FF001: 4F* -29.907255738 Ry :4F 001: 4F -28.979621772 Ry :5DD001: 5D* -7.063994755 Ry :5D 001: 5D -6.369800476 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23579.038144 0.000000 45339212.967105 45362792.005249 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9650482 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336143 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9663223 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336777 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001102 :DIS : CHARGE DISTANCE ( 0.0001102 for atom 1 spin 1) 0.0001102 :BIG check (qbig,qrms,qtot) 0.367D-04 0.779D-04 0.110D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.36915 DISTAN 0.0000037 :CHARG: CLM CHARGE TOTAL 12.47730 DISTAN 0.0000145 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.5214 Expected 0.0782 Next 0.1588 All 0.3087 :INFO : Bounds 0.185D+00 0.200D+00 0.630D+00 0.185D+00 :DIRM : MEMORY 8/8 RESCALE 4.718 RED 0.521 PRED 0.078 NEXT 0.159 :INFO : DMIXM and Projections 0.185D+00 0.159D+00 :DIRP : |BROYD|= 0.482D-04 |PRATT|= 0.418D-04 ANGLE= 76.1 DEGREES :DIRB : |BROYD|= 0.432D-03 |PRATT|= 0.173D-03 ANGLE= 46.5 DEGREES MSEC1 MIXING SCHEME WITH 0.185 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9663725 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336275 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59383.617953 ------- Pu.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.59044E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7317264E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7317264E-04 :DEN : DENSITY INTEGRALS = -21881.261711 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76663 -2.76663 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76188 -2.76663 -0.99525 v5,v5c,v5x -3.76188 -2.76663 -0.99525 :VZERY:v0,v0c,v0x -0.82126 0.00000 -0.82126 v5,v5c,v5x -0.82126 0.00000 -0.82126 :VZERX:v0,v0c,v0x -0.82126 0.00000 -0.82126 v5,v5c,v5x -0.82126 0.00000 -0.82126 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.4300 E(BOTTOM)= -2.710 E(TOP)= -2.150 LOCAL ORBITAL :E1_0001: E( 1)= -0.3800 E(BOTTOM)= -1.070 E(TOP)= 0.310 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7600 E(BOTTOM)= 0.760 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4108519 -0.3164154 -0.3164154 -0.3164154 0.5791052 :EIG00006: 0.9241398 1.0050522 1.0050522 1.0050522 1.1045620 :EIG00011: 1.1045620 1.1045620 1.1360238 1.1360238 1.1360238 :EIG00016: 1.4459861 1.4459861 1.9790022 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4108519 -2.4108519 -0.7410293 -0.7410293 -0.1043703 -0.1043703 -0.1043703 -0.1043703 0.5791052 0.5791052 0.9168699 0.9168699 0.9795473 0.9795473 0.9795473 0.9795473 1.0348239 1.0348239 1.0985466 1.0985466 1.1216515 1.1216515 1.1216515 1.1216515 1.1223601 1.1223601 1.1223601 1.1223601 1.1575219 1.1575219 1.4489007 1.4489007 1.4489007 1.4489007 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.253297 -0.104370 1.00000000 :BAN00009: 9 0.579105 0.883306 1.00000000 :BAN00010: 10 0.579105 0.883306 1.00000000 :BAN00011: 11 0.802386 0.965691 1.00000000 :BAN00012: 12 0.802386 0.965691 1.00000000 :BAN00013: 13 0.925236 1.003136 1.00000000 :BAN00014: 14 0.925236 1.003136 1.00000000 :BAN00015: 15 0.978232 1.013369 0.99825033 :BAN00016: 16 0.978232 1.013369 0.99825033 :BAN00017: 17 1.008541 1.059577 0.00174967 :BAN00018: 18 1.008541 1.059577 0.00174967 :BAN00019: 19 1.035951 1.098547 0.00000000 :BAN00020: 20 1.035951 1.098547 0.00000000 :BAN00021: 21 1.054282 1.121651 0.00000000 :BAN00022: 22 1.054282 1.121651 0.00000000 :BAN00023: 23 1.086397 1.121651 0.00000000 Energy to separate low and high energystates: 0.52911 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.50895 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.96762 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.035002 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1277 5.2873 0.7476 4.8686 0.0000 0.0000 0.0000 0.2846 0.4870 0.0000 0.0000 0.0000 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: 1.9628 -2.3817 5.1723 -0.4334 0.0156 -0.2694 0.0050 -0.3012 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: 0.1649 0.8063 0.1149 0.8741 0.7319 0.8645 4.8636 0.9878 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.508063473 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.336539102 Ry :2S 001: 2S -1688.522926759 Ry :2PP001: 2P* -1628.676517630 Ry :2P 001: 2P -1315.198990886 Ry :3S 001: 3S -428.262199835 Ry :3PP001: 3P* -401.174369150 Ry :3P 001: 3P -328.526399708 Ry :3DD001: 3D* -286.231266811 Ry :3D 001: 3D -271.683840208 Ry :4S 001: 4S -109.593563016 Ry :4PP001: 4P* -97.332365663 Ry :4P 001: 4P -78.185049509 Ry :4DD001: 4D* -58.843753435 Ry :4D 001: 4D -55.349715060 Ry :5S 001: 5S -23.596311814 Ry :5PP001: 5P* -18.765082155 Ry :5P 001: 5P -14.111356864 Ry :4FF001: 4F* -29.907296889 Ry :4F 001: 4F -28.979662929 Ry :5DD001: 5D* -7.064033198 Ry :5D 001: 5D -6.369838350 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23579.120802 0.000000 45339212.944823 45362792.065625 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9649877 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336748 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9663725 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336275 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000385 :DIS : CHARGE DISTANCE ( 0.0000385 for atom 1 spin 1) 0.0000385 :BIG check (qbig,qrms,qtot) 0.128D-04 0.272D-04 0.385D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.36916 DISTAN 0.0000034 :CHARG: CLM CHARGE TOTAL 12.47730 DISTAN 0.0000080 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.7596 Expected 0.1588 Next 0.3004 All 0.5741 :INFO : Bounds 0.322D+00 0.200D+00 0.333D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.361 RED 0.760 PRED 0.159 NEXT 0.300 :INFO : DMIXM and Projections 0.200D+00 0.300D+00 :DIRP : |BROYD|= 0.101D-04 |PRATT|= 0.386D-04 ANGLE= 108.8 DEGREES :DIRB : |BROYD|= 0.630D-04 |PRATT|= 0.107D-03 ANGLE= 53.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9663675 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336325 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59383.618246 ------- Pu.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.59043E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7316961E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7316961E-04 :DEN : DENSITY INTEGRALS = -21881.262090 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76663 -2.76663 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76188 -2.76663 -0.99525 v5,v5c,v5x -3.76188 -2.76663 -0.99525 :VZERY:v0,v0c,v0x -0.82126 0.00000 -0.82126 v5,v5c,v5x -0.82126 0.00000 -0.82126 :VZERX:v0,v0c,v0x -0.82126 0.00000 -0.82126 v5,v5c,v5x -0.82126 0.00000 -0.82126 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.4300 E(BOTTOM)= -2.710 E(TOP)= -2.150 LOCAL ORBITAL :E1_0001: E( 1)= -0.3800 E(BOTTOM)= -1.070 E(TOP)= 0.310 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7600 E(BOTTOM)= 0.760 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4108492 -0.3164136 -0.3164136 -0.3164136 0.5791052 :EIG00006: 0.9241421 1.0050550 1.0050550 1.0050550 1.1045655 :EIG00011: 1.1045655 1.1045655 1.1360240 1.1360240 1.1360240 :EIG00016: 1.4459867 1.4459867 1.9790033 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4108492 -2.4108492 -0.7410272 -0.7410272 -0.1043686 -0.1043686 -0.1043686 -0.1043686 0.5791052 0.5791052 0.9168723 0.9168723 0.9795503 0.9795503 0.9795503 0.9795503 1.0348267 1.0348267 1.0985500 1.0985500 1.1216548 1.1216548 1.1216548 1.1216548 1.1223604 1.1223604 1.1223604 1.1223604 1.1575222 1.1575222 1.4489013 1.4489013 1.4489013 1.4489013 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.253295 -0.104369 1.00000000 :BAN00009: 9 0.579105 0.883306 1.00000000 :BAN00010: 10 0.579105 0.883306 1.00000000 :BAN00011: 11 0.802386 0.965693 1.00000000 :BAN00012: 12 0.802386 0.965693 1.00000000 :BAN00013: 13 0.925238 1.003139 1.00000000 :BAN00014: 14 0.925238 1.003139 1.00000000 :BAN00015: 15 0.978235 1.013372 0.99825053 :BAN00016: 16 0.978235 1.013372 0.99825053 :BAN00017: 17 1.008544 1.059580 0.00174947 :BAN00018: 18 1.008544 1.059580 0.00174947 :BAN00019: 19 1.035953 1.098550 0.00000000 :BAN00020: 20 1.035953 1.098550 0.00000000 :BAN00021: 21 1.054284 1.121655 0.00000000 :BAN00022: 22 1.054284 1.121655 0.00000000 :BAN00023: 23 1.086400 1.121655 0.00000000 Energy to separate low and high energystates: 0.52911 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.50895 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.96764 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034948 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1277 5.2873 0.7476 4.8685 0.0000 0.0000 0.0000 0.2846 0.4871 0.0000 0.0000 0.0000 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: 1.9628 -2.3817 5.1723 -0.4334 0.0156 -0.2694 0.0050 -0.3012 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: 0.1649 0.8063 0.1149 0.8741 0.7320 0.8645 4.8635 0.9878 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.508169134 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.336536684 Ry :2S 001: 2S -1688.522923582 Ry :2PP001: 2P* -1628.676514640 Ry :2P 001: 2P -1315.198987711 Ry :3S 001: 3S -428.262195585 Ry :3PP001: 3P* -401.174364979 Ry :3P 001: 3P -328.526395405 Ry :3DD001: 3D* -286.231262658 Ry :3D 001: 3D -271.683836006 Ry :4S 001: 4S -109.593558257 Ry :4PP001: 4P* -97.332360915 Ry :4P 001: 4P -78.185044697 Ry :4DD001: 4D* -58.843748632 Ry :4D 001: 4D -55.349710236 Ry :5S 001: 5S -23.596306691 Ry :5PP001: 5P* -18.765077068 Ry :5P 001: 5P -14.111351897 Ry :4FF001: 4F* -29.907292028 Ry :4F 001: 4F -28.979658059 Ry :5DD001: 5D* -7.064028454 Ry :5D 001: 5D -6.369833682 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23579.095991 0.000000 45339212.952144 45362792.048135 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9650412 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336213 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9663675 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336325 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000538 :DIS : CHARGE DISTANCE ( 0.0000538 for atom 1 spin 1) 0.0000538 :BIG check (qbig,qrms,qtot) 0.179D-04 0.380D-04 0.538D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.36916 DISTAN 0.0000036 :CHARG: CLM CHARGE TOTAL 12.47730 DISTAN 0.0000091 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 1.0927 Expected 0.3004 Next 0.2536 All 1.1318 :INFO : Bounds 0.177D+00 0.200D+00 0.394D+00 0.177D+00 :DIRM : MEMORY 8/8 RESCALE 4.104 RED 1.093 PRED 0.300 NEXT 0.254 :INFO : DMIXM and Projections 0.177D+00 0.254D+00 :DIRP : |BROYD|= 0.441D-05 |PRATT|= 0.333D-04 ANGLE= 38.0 DEGREES :DIRB : |BROYD|= 0.262D-04 |PRATT|= 0.106D-03 ANGLE= 110.5 DEGREES MSEC1 MIXING SCHEME WITH 0.177 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9663648 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336352 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59383.618172 ------- Pu.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.59043E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7316961E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7316961E-04 :DEN : DENSITY INTEGRALS = -21881.262296 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76663 -2.76663 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76187 -2.76663 -0.99525 v5,v5c,v5x -3.76187 -2.76663 -0.99525 :VZERY:v0,v0c,v0x -0.82126 0.00000 -0.82126 v5,v5c,v5x -0.82126 0.00000 -0.82126 :VZERX:v0,v0c,v0x -0.82126 0.00000 -0.82126 v5,v5c,v5x -0.82126 0.00000 -0.82126 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.4300 E(BOTTOM)= -2.710 E(TOP)= -2.150 LOCAL ORBITAL :E1_0001: E( 1)= -0.3800 E(BOTTOM)= -1.070 E(TOP)= 0.310 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7600 E(BOTTOM)= 0.760 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4108479 -0.3164126 -0.3164126 -0.3164126 0.5791052 :EIG00006: 0.9241433 1.0050564 1.0050564 1.0050564 1.1045672 :EIG00011: 1.1045672 1.1045672 1.1360242 1.1360242 1.1360242 :EIG00016: 1.4459870 1.4459870 1.9790039 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4108479 -2.4108479 -0.7410260 -0.7410260 -0.1043677 -0.1043677 -0.1043677 -0.1043677 0.5791052 0.5791052 0.9168735 0.9168735 0.9795517 0.9795517 0.9795517 0.9795517 1.0348280 1.0348280 1.0985517 1.0985517 1.1216565 1.1216565 1.1216565 1.1216565 1.1223606 1.1223606 1.1223606 1.1223606 1.1575224 1.1575224 1.4489016 1.4489016 1.4489016 1.4489016 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.253295 -0.104368 1.00000000 :BAN00009: 9 0.579105 0.883307 1.00000000 :BAN00010: 10 0.579105 0.883307 1.00000000 :BAN00011: 11 0.802386 0.965695 1.00000000 :BAN00012: 12 0.802386 0.965695 1.00000000 :BAN00013: 13 0.925239 1.003141 1.00000000 :BAN00014: 14 0.925239 1.003141 1.00000000 :BAN00015: 15 0.978236 1.013374 0.99825063 :BAN00016: 16 0.978236 1.013374 0.99825063 :BAN00017: 17 1.008545 1.059582 0.00174937 :BAN00018: 18 1.008545 1.059582 0.00174937 :BAN00019: 19 1.035954 1.098552 0.00000000 :BAN00020: 20 1.035954 1.098552 0.00000000 :BAN00021: 21 1.054286 1.121657 0.00000000 :BAN00022: 22 1.054286 1.121657 0.00000000 :BAN00023: 23 1.086402 1.121657 0.00000000 Energy to separate low and high energystates: 0.52911 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.50896 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.96765 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034915 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1277 5.2873 0.7477 4.8684 0.0000 0.0000 0.0000 0.2846 0.4871 0.0000 0.0000 0.0000 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: 1.9628 -2.3817 5.1723 -0.4334 0.0156 -0.2694 0.0050 -0.3012 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: 0.1649 0.8063 0.1149 0.8741 0.7320 0.8645 4.8634 0.9878 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.508202682 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.336534437 Ry :2S 001: 2S -1688.522921180 Ry :2PP001: 2P* -1628.676512277 Ry :2P 001: 2P -1315.198985310 Ry :3S 001: 3S -428.262193016 Ry :3PP001: 3P* -401.174362418 Ry :3P 001: 3P -328.526392839 Ry :3DD001: 3D* -286.231260098 Ry :3D 001: 3D -271.683833440 Ry :4S 001: 4S -109.593555784 Ry :4PP001: 4P* -97.332358442 Ry :4P 001: 4P -78.185042237 Ry :4DD001: 4D* -58.843746167 Ry :4D 001: 4D -55.349707773 Ry :5S 001: 5S -23.596304244 Ry :5PP001: 5P* -18.765074636 Ry :5P 001: 5P -14.111349521 Ry :4FF001: 4F* -29.907289539 Ry :4F 001: 4F -28.979655572 Ry :5DD001: 5D* -7.064026175 Ry :5D 001: 5D -6.369831436 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23579.055443 0.000000 45339212.952144 45362792.007587 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9650740 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0335885 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9663648 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336352 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001017 :DIS : CHARGE DISTANCE ( 0.0001017 for atom 1 spin 1) 0.0001017 :BIG check (qbig,qrms,qtot) 0.339D-04 0.719D-04 0.102D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.36916 DISTAN 0.0000046 :CHARG: CLM CHARGE TOTAL 12.47730 DISTAN 0.0000147 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 1.4540 Expected 0.2536 Next 0.1470 All 1.5824 :INFO : Bounds 0.112D+00 0.200D+00 0.680D+00 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 3.951 RED 1.454 PRED 0.254 NEXT 0.147 :INFO : DMIXM and Projections 0.112D+00 0.147D+00 :DIRP : |BROYD|= 0.202D-04 |PRATT|= 0.260D-04 ANGLE= 63.5 DEGREES :DIRB : |BROYD|= 0.135D-03 |PRATT|= 0.106D-03 ANGLE= 120.6 DEGREES MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9663480 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336520 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59383.618153 ------- Pu.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.59043E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7316849E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7316849E-04 :DEN : DENSITY INTEGRALS = -21881.263489 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76662 -2.76662 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76187 -2.76662 -0.99525 v5,v5c,v5x -3.76187 -2.76662 -0.99525 :VZERY:v0,v0c,v0x -0.82125 0.00000 -0.82125 v5,v5c,v5x -0.82125 0.00000 -0.82125 :VZERX:v0,v0c,v0x -0.82125 0.00000 -0.82125 v5,v5c,v5x -0.82125 0.00000 -0.82125 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.4300 E(BOTTOM)= -2.710 E(TOP)= -2.150 LOCAL ORBITAL :E1_0001: E( 1)= -0.3800 E(BOTTOM)= -1.070 E(TOP)= 0.310 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7600 E(BOTTOM)= 0.760 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4108404 -0.3164072 -0.3164072 -0.3164072 0.5791049 :EIG00006: 0.9241499 1.0050641 1.0050641 1.0050641 1.1045767 :EIG00011: 1.1045767 1.1045767 1.1360254 1.1360254 1.1360254 :EIG00016: 1.4459887 1.4459887 1.9790072 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4108404 -2.4108404 -0.7410198 -0.7410198 -0.1043626 -0.1043626 -0.1043626 -0.1043626 0.5791049 0.5791049 0.9168803 0.9168803 0.9795598 0.9795598 0.9795598 0.9795598 1.0348355 1.0348355 1.0985611 1.0985611 1.1216658 1.1216658 1.1216658 1.1216658 1.1223618 1.1223618 1.1223618 1.1223618 1.1575234 1.1575234 1.4489033 1.4489033 1.4489033 1.4489033 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.253290 -0.104363 1.00000000 :BAN00009: 9 0.579105 0.883309 1.00000000 :BAN00010: 10 0.579105 0.883309 1.00000000 :BAN00011: 11 0.802386 0.965702 1.00000000 :BAN00012: 12 0.802386 0.965702 1.00000000 :BAN00013: 13 0.925243 1.003149 1.00000000 :BAN00014: 14 0.925243 1.003149 1.00000000 :BAN00015: 15 0.978244 1.013382 0.99825117 :BAN00016: 16 0.978244 1.013382 0.99825117 :BAN00017: 17 1.008554 1.059590 0.00174883 :BAN00018: 18 1.008554 1.059590 0.00174883 :BAN00019: 19 1.035961 1.098561 0.00000000 :BAN00020: 20 1.035961 1.098561 0.00000000 :BAN00021: 21 1.054293 1.121666 0.00000000 :BAN00022: 22 1.054293 1.121666 0.00000000 :BAN00023: 23 1.086410 1.121666 0.00000000 Energy to separate low and high energystates: 0.52910 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.50896 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.96766 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034867 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1277 5.2873 0.7477 4.8684 0.0000 0.0000 0.0000 0.2846 0.4871 0.0000 0.0000 0.0000 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: 1.9628 -2.3817 5.1723 -0.4334 0.0156 -0.2694 0.0050 -0.3012 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: 0.1649 0.8063 0.1149 0.8741 0.7320 0.8645 4.8633 0.9878 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.508360737 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.336520382 Ry :2S 001: 2S -1688.522906476 Ry :2PP001: 2P* -1628.676497725 Ry :2P 001: 2P -1315.198970608 Ry :3S 001: 3S -428.262177838 Ry :3PP001: 3P* -401.174347244 Ry :3P 001: 3P -328.526377715 Ry :3DD001: 3D* -286.231244915 Ry :3D 001: 3D -271.683818255 Ry :4S 001: 4S -109.593541611 Ry :4PP001: 4P* -97.332344258 Ry :4P 001: 4P -78.185028192 Ry :4DD001: 4D* -58.843732083 Ry :4D 001: 4D -55.349693721 Ry :5S 001: 5S -23.596290545 Ry :5PP001: 5P* -18.765061031 Ry :5P 001: 5P -14.111336246 Ry :4FF001: 4F* -29.907275322 Ry :4F 001: 4F -28.979641376 Ry :5DD001: 5D* -7.064013438 Ry :5D 001: 5D -6.369818884 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23579.073883 0.000000 45339212.947688 45362792.021571 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9651221 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0335404 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9663480 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336520 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001778 :DIS : CHARGE DISTANCE ( 0.0001778 for atom 1 spin 1) 0.0001778 :BIG check (qbig,qrms,qtot) 0.593D-04 0.126D-03 0.178D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.36916 DISTAN 0.0000045 :CHARG: CLM CHARGE TOTAL 12.47730 DISTAN 0.0000222 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 1.2736 Expected 0.1470 Next 0.1173 All 1.4888 :INFO : Bounds 0.750D-01 0.200D+00 0.852D+00 0.750D-01 :DIRM : MEMORY 8/8 RESCALE 3.970 RED 1.274 PRED 0.147 NEXT 0.117 :INFO : DMIXM and Projections 0.750D-01 0.117D+00 :DIRP : |BROYD|= 0.198D-04 |PRATT|= 0.170D-04 ANGLE= 125.4 DEGREES :DIRB : |BROYD|= 0.136D-03 |PRATT|= 0.106D-03 ANGLE= 141.1 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9663353 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336647 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59383.618083 ------- Pu.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.59043E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7316017E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7316017E-04 :DEN : DENSITY INTEGRALS = -21881.264312 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76661 -2.76661 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76186 -2.76661 -0.99525 v5,v5c,v5x -3.76186 -2.76661 -0.99525 :VZERY:v0,v0c,v0x -0.82125 0.00000 -0.82125 v5,v5c,v5x -0.82125 0.00000 -0.82125 :VZERX:v0,v0c,v0x -0.82125 0.00000 -0.82125 v5,v5c,v5x -0.82125 0.00000 -0.82125 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.4300 E(BOTTOM)= -2.710 E(TOP)= -2.150 LOCAL ORBITAL :E1_0001: E( 1)= -0.3800 E(BOTTOM)= -1.070 E(TOP)= 0.310 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7600 E(BOTTOM)= 0.760 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4108344 -0.3164030 -0.3164030 -0.3164030 0.5791046 :EIG00006: 0.9241551 1.0050704 1.0050704 1.0050704 1.1045845 :EIG00011: 1.1045845 1.1045845 1.1360258 1.1360258 1.1360258 :EIG00016: 1.4459899 1.4459899 1.9790095 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4108344 -2.4108344 -0.7410149 -0.7410149 -0.1043588 -0.1043588 -0.1043588 -0.1043588 0.5791046 0.5791046 0.9168857 0.9168857 0.9795664 0.9795664 0.9795664 0.9795664 1.0348416 1.0348416 1.0985687 1.0985687 1.1216734 1.1216734 1.1216734 1.1216734 1.1223623 1.1223623 1.1223623 1.1223623 1.1575238 1.1575238 1.4489044 1.4489044 1.4489044 1.4489044 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.253287 -0.104359 1.00000000 :BAN00009: 9 0.579105 0.883311 1.00000000 :BAN00010: 10 0.579105 0.883311 1.00000000 :BAN00011: 11 0.802386 0.965709 1.00000000 :BAN00012: 12 0.802386 0.965709 1.00000000 :BAN00013: 13 0.925247 1.003156 1.00000000 :BAN00014: 14 0.925247 1.003156 1.00000000 :BAN00015: 15 0.978251 1.013388 0.99825163 :BAN00016: 16 0.978251 1.013388 0.99825163 :BAN00017: 17 1.008561 1.059597 0.00174837 :BAN00018: 18 1.008561 1.059597 0.00174837 :BAN00019: 19 1.035967 1.098569 0.00000000 :BAN00020: 20 1.035967 1.098569 0.00000000 :BAN00021: 21 1.054299 1.121673 0.00000000 :BAN00022: 22 1.054299 1.121673 0.00000000 :BAN00023: 23 1.086417 1.121673 0.00000000 Energy to separate low and high energystates: 0.52910 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.50897 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.96766 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034831 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1277 5.2873 0.7477 4.8683 0.0000 0.0000 0.0000 0.2846 0.4871 0.0000 0.0000 0.0000 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: 1.9628 -2.3817 5.1723 -0.4334 0.0156 -0.2694 0.0050 -0.3012 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: 0.1649 0.8063 0.1149 0.8741 0.7321 0.8645 4.8633 0.9878 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.508485521 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.336515761 Ry :2S 001: 2S -1688.522900057 Ry :2PP001: 2P* -1628.676491750 Ry :2P 001: 2P -1315.198964192 Ry :3S 001: 3S -428.262168785 Ry :3PP001: 3P* -401.174338389 Ry :3P 001: 3P -328.526368523 Ry :3DD001: 3D* -286.231236108 Ry :3D 001: 3D -271.683809325 Ry :4S 001: 4S -109.593531220 Ry :4PP001: 4P* -97.332333896 Ry :4P 001: 4P -78.185017675 Ry :4DD001: 4D* -58.843721590 Ry :4D 001: 4D -55.349683178 Ry :5S 001: 5S -23.596279225 Ry :5PP001: 5P* -18.765049776 Ry :5P 001: 5P -14.111325208 Ry :4FF001: 4F* -29.907264689 Ry :4F 001: 4F -28.979630720 Ry :5DD001: 5D* -7.064002854 Ry :5D 001: 5D -6.369808455 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23579.054836 0.000000 45339212.966468 45362792.021304 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9651581 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0335044 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9663353 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336647 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002362 :DIS : CHARGE DISTANCE ( 0.0002362 for atom 1 spin 1) 0.0002362 :BIG check (qbig,qrms,qtot) 0.787D-04 0.167D-03 0.236D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.36915 DISTAN 0.0000045 :CHARG: CLM CHARGE TOTAL 12.47730 DISTAN 0.0000293 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 1.1758 Expected 0.1173 Next 0.0962 All 1.3080 :INFO : Bounds 0.573D-01 0.200D+00 0.104D+01 0.573D-01 :DIRM : MEMORY 8/8 RESCALE 4.027 RED 1.176 PRED 0.117 NEXT 0.096 :INFO : DMIXM and Projections 0.573D-01 0.962D-01 :DIRP : |BROYD|= 0.143D-04 |PRATT|= 0.134D-04 ANGLE= 132.7 DEGREES :DIRB : |BROYD|= 0.746D-04 |PRATT|= 0.106D-03 ANGLE= 143.0 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9663237 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336763 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59383.618028 ------- Pu.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.59043E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7315435E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7315435E-04 :DEN : DENSITY INTEGRALS = -21881.265108 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76661 -2.76661 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76185 -2.76661 -0.99525 v5,v5c,v5x -3.76185 -2.76661 -0.99525 :VZERY:v0,v0c,v0x -0.82125 0.00000 -0.82125 v5,v5c,v5x -0.82125 0.00000 -0.82125 :VZERX:v0,v0c,v0x -0.82125 0.00000 -0.82125 v5,v5c,v5x -0.82125 0.00000 -0.82125 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.4300 E(BOTTOM)= -2.710 E(TOP)= -2.150 LOCAL ORBITAL :E1_0001: E( 1)= -0.3800 E(BOTTOM)= -1.070 E(TOP)= 0.310 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7600 E(BOTTOM)= 0.760 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4108300 -0.3163999 -0.3163999 -0.3163999 0.5791042 :EIG00006: 0.9241587 1.0050752 1.0050752 1.0050752 1.1045903 :EIG00011: 1.1045903 1.1045903 1.1360260 1.1360260 1.1360260 :EIG00016: 1.4459906 1.4459906 1.9790110 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4108300 -2.4108300 -0.7410113 -0.7410113 -0.1043560 -0.1043560 -0.1043560 -0.1043560 0.5791042 0.5791042 0.9168895 0.9168895 0.9795713 0.9795713 0.9795713 0.9795713 1.0348462 1.0348462 1.0985743 1.0985743 1.1216790 1.1216790 1.1216790 1.1216790 1.1223625 1.1223625 1.1223625 1.1223625 1.1575239 1.1575239 1.4489052 1.4489052 1.4489052 1.4489052 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.253285 -0.104356 1.00000000 :BAN00009: 9 0.579104 0.883312 1.00000000 :BAN00010: 10 0.579104 0.883312 1.00000000 :BAN00011: 11 0.802386 0.965713 1.00000000 :BAN00012: 12 0.802386 0.965713 1.00000000 :BAN00013: 13 0.925249 1.003162 1.00000000 :BAN00014: 14 0.925249 1.003162 1.00000000 :BAN00015: 15 0.978255 1.013393 0.99825197 :BAN00016: 16 0.978255 1.013393 0.99825197 :BAN00017: 17 1.008567 1.059601 0.00174803 :BAN00018: 18 1.008567 1.059601 0.00174803 :BAN00019: 19 1.035971 1.098574 0.00000000 :BAN00020: 20 1.035971 1.098574 0.00000000 :BAN00021: 21 1.054303 1.121679 0.00000000 :BAN00022: 22 1.054303 1.121679 0.00000000 :BAN00023: 23 1.086422 1.121679 0.00000000 Energy to separate low and high energystates: 0.52910 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.50898 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.96765 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034791 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1277 5.2873 0.7477 4.8683 0.0000 0.0000 0.0000 0.2846 0.4871 0.0000 0.0000 0.0000 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: 1.9628 -2.3817 5.1723 -0.4334 0.0156 -0.2694 0.0050 -0.3012 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: 0.1649 0.8063 0.1149 0.8741 0.7321 0.8645 4.8633 0.9879 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.508549557 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.336506118 Ry :2S 001: 2S -1688.522890177 Ry :2PP001: 2P* -1628.676481930 Ry :2P 001: 2P -1315.198954313 Ry :3S 001: 3S -428.262158628 Ry :3PP001: 3P* -401.174328246 Ry :3P 001: 3P -328.526358371 Ry :3DD001: 3D* -286.231225969 Ry :3D 001: 3D -271.683799177 Ry :4S 001: 4S -109.593521342 Ry :4PP001: 4P* -97.332324017 Ry :4P 001: 4P -78.185007881 Ry :4DD001: 4D* -58.843711786 Ry :4D 001: 4D -55.349673398 Ry :5S 001: 5S -23.596270209 Ry :5PP001: 5P* -18.765040868 Ry :5P 001: 5P -14.111316655 Ry :4FF001: 4F* -29.907254846 Ry :4F 001: 4F -28.979620889 Ry :5DD001: 5D* -7.063994752 Ry :5D 001: 5D -6.369800504 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23579.061506 0.000000 45339212.960420 45362792.021926 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9651986 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0334639 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9663237 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336763 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002955 :DIS : CHARGE DISTANCE ( 0.0002955 for atom 1 spin 1) 0.0002955 :BIG check (qbig,qrms,qtot) 0.985D-04 0.209D-03 0.295D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.36916 DISTAN 0.0000046 :CHARG: CLM CHARGE TOTAL 12.47730 DISTAN 0.0000364 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 1.1378 Expected 0.0962 Next 0.0989 All 1.2398 :INFO : Bounds 0.463D-01 0.200D+00 0.101D+01 0.463D-01 :DIRM : MEMORY 8/8 RESCALE 4.122 RED 1.138 PRED 0.096 NEXT 0.099 :INFO : DMIXM and Projections 0.463D-01 0.989D-01 :DIRP : |BROYD|= 0.696D-04 |PRATT|= 0.113D-04 ANGLE= 53.8 DEGREES :DIRB : |BROYD|= 0.662D-03 |PRATT|= 0.106D-03 ANGLE= 32.6 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9664051 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0335949 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59383.618015 ------- Pu.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.59044E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7318136E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7318136E-04 :DEN : DENSITY INTEGRALS = -21881.259566 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76665 -2.76665 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76190 -2.76665 -0.99525 v5,v5c,v5x -3.76190 -2.76665 -0.99525 :VZERY:v0,v0c,v0x -0.82126 0.00000 -0.82126 v5,v5c,v5x -0.82126 0.00000 -0.82126 :VZERX:v0,v0c,v0x -0.82126 0.00000 -0.82126 v5,v5c,v5x -0.82126 0.00000 -0.82126 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.4300 E(BOTTOM)= -2.710 E(TOP)= -2.150 LOCAL ORBITAL :E1_0001: E( 1)= -0.3800 E(BOTTOM)= -1.070 E(TOP)= 0.310 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7600 E(BOTTOM)= 0.760 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4108650 -0.3164246 -0.3164246 -0.3164246 0.5791063 :EIG00006: 0.9241288 1.0050386 1.0050386 1.0050386 1.1045451 :EIG00011: 1.1045451 1.1045451 1.1360229 1.1360229 1.1360229 :EIG00016: 1.4459838 1.4459838 1.9789975 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4108650 -2.4108650 -0.7410400 -0.7410400 -0.1043786 -0.1043786 -0.1043786 -0.1043786 0.5791063 0.5791063 0.9168585 0.9168585 0.9795330 0.9795330 0.9795330 0.9795330 1.0348107 1.0348107 1.0985301 1.0985301 1.1216350 1.1216350 1.1216350 1.1216350 1.1223591 1.1223591 1.1223591 1.1223591 1.1575213 1.1575213 1.4488985 1.4488985 1.4488985 1.4488985 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.253303 -0.104379 1.00000000 :BAN00009: 9 0.579106 0.883302 1.00000000 :BAN00010: 10 0.579106 0.883302 1.00000000 :BAN00011: 11 0.802386 0.965677 1.00000000 :BAN00012: 12 0.802386 0.965677 1.00000000 :BAN00013: 13 0.925228 1.003121 1.00000000 :BAN00014: 14 0.925228 1.003121 1.00000000 :BAN00015: 15 0.978218 1.013355 0.99824932 :BAN00016: 16 0.978218 1.013355 0.99824932 :BAN00017: 17 1.008525 1.059563 0.00175068 :BAN00018: 18 1.008525 1.059563 0.00175068 :BAN00019: 19 1.035938 1.098530 0.00000000 :BAN00020: 20 1.035938 1.098530 0.00000000 :BAN00021: 21 1.054269 1.121635 0.00000000 :BAN00022: 22 1.054269 1.121635 0.00000000 :BAN00023: 23 1.086382 1.121635 0.00000000 Energy to separate low and high energystates: 0.52911 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.50894 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.96763 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034978 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1277 5.2873 0.7476 4.8685 0.0000 0.0000 0.0000 0.2846 0.4870 0.0000 0.0000 0.0000 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: 1.9628 -2.3817 5.1723 -0.4334 0.0156 -0.2694 0.0050 -0.3012 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: 0.1649 0.8063 0.1149 0.8741 0.7320 0.8645 4.8635 0.9878 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.507755712 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.336562890 Ry :2S 001: 2S -1688.522952100 Ry :2PP001: 2P* -1628.676542587 Ry :2P 001: 2P -1315.199016220 Ry :3S 001: 3S -428.262226940 Ry :3PP001: 3P* -401.174396163 Ry :3P 001: 3P -328.526426801 Ry :3DD001: 3D* -286.231293807 Ry :3D 001: 3D -271.683867260 Ry :4S 001: 4S -109.593589133 Ry :4PP001: 4P* -97.332391784 Ry :4P 001: 4P -78.185075407 Ry :4DD001: 4D* -58.843779383 Ry :4D 001: 4D -55.349740958 Ry :5S 001: 5S -23.596336832 Ry :5PP001: 5P* -18.765106966 Ry :5P 001: 5P -14.111380981 Ry :4FF001: 4F* -29.907323091 Ry :4F 001: 4F -28.979689101 Ry :5DD001: 5D* -7.064056245 Ry :5D 001: 5D -6.369861034 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23579.171079 0.000000 45339212.948325 45362792.119404 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9650117 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336508 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9664051 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0335949 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000437 :DIS : CHARGE DISTANCE ( 0.0000437 for atom 1 spin 1) 0.0000437 :BIG check (qbig,qrms,qtot) 0.146D-04 0.309D-04 0.437D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.36916 DISTAN 0.0000029 :CHARG: CLM CHARGE TOTAL 12.47730 DISTAN 0.0000090 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.4767 Expected 0.0989 Next 0.3598 All 0.2558 :INFO : Bounds 0.925D-01 0.200D+00 0.278D+00 0.925D-01 :DIRM : MEMORY 8/8 RESCALE 4.351 RED 0.477 PRED 0.099 NEXT 0.360 :INFO : DMIXM and Projections 0.925D-01 0.360D+00 :DIRP : |BROYD|= 0.219D-04 |PRATT|= 0.150D-04 ANGLE= 87.6 DEGREES :DIRB : |BROYD|= 0.692D-04 |PRATT|= 0.541D-04 ANGLE= 75.5 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9663955 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336045 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59383.618403 ------- Pu.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Pu LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.70000 8.70000 8.70000 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 164.62575 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.59044E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7317291E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7317291E-04 :DEN : DENSITY INTEGRALS = -21881.260122 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76665 -2.76665 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76189 -2.76665 -0.99524 v5,v5c,v5x -3.76189 -2.76665 -0.99524 :VZERY:v0,v0c,v0x -0.82126 0.00000 -0.82126 v5,v5c,v5x -0.82126 0.00000 -0.82126 :VZERX:v0,v0c,v0x -0.82126 0.00000 -0.82126 v5,v5c,v5x -0.82126 0.00000 -0.82126 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :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)= -2.4300 E(BOTTOM)= -2.710 E(TOP)= -2.150 LOCAL ORBITAL :E1_0001: E( 1)= -0.3800 E(BOTTOM)= -1.070 E(TOP)= 0.310 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7600 E(BOTTOM)= 0.760 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 79LOs: 20 RKM= 6.25 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4108617 -0.3164222 -0.3164222 -0.3164222 0.5791060 :EIG00006: 0.9241316 1.0050420 1.0050420 1.0050420 1.1045491 :EIG00011: 1.1045491 1.1045491 1.1360233 1.1360233 1.1360233 :EIG00016: 1.4459844 1.4459844 1.9789988 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Pu.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= 36 WEIGHT= 1.00 EIGENVALUES ARE: -2.4108617 -2.4108617 -0.7410373 -0.7410373 -0.1043765 -0.1043765 -0.1043765 -0.1043765 0.5791060 0.5791060 0.9168614 0.9168614 0.9795366 0.9795366 0.9795366 0.9795366 1.0348141 1.0348141 1.0985340 1.0985340 1.1216389 1.1216389 1.1216389 1.1216389 1.1223595 1.1223595 1.1223595 1.1223595 1.1575216 1.1575216 1.4488991 1.4488991 1.4488991 1.4488991 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.253301 -0.104376 1.00000000 :BAN00009: 9 0.579106 0.883303 1.00000000 :BAN00010: 10 0.579106 0.883303 1.00000000 :BAN00011: 11 0.802386 0.965680 1.00000000 :BAN00012: 12 0.802386 0.965680 1.00000000 :BAN00013: 13 0.925230 1.003125 1.00000000 :BAN00014: 14 0.925230 1.003125 1.00000000 :BAN00015: 15 0.978221 1.013359 0.99824954 :BAN00016: 16 0.978221 1.013359 0.99824954 :BAN00017: 17 1.008529 1.059567 0.00175046 :BAN00018: 18 1.008529 1.059567 0.00175046 :BAN00019: 19 1.035941 1.098534 0.00000000 :BAN00020: 20 1.035941 1.098534 0.00000000 :BAN00021: 21 1.054272 1.121639 0.00000000 :BAN00022: 22 1.054272 1.121639 0.00000000 :BAN00023: 23 1.086386 1.121639 0.00000000 Energy to separate low and high energystates: 0.52911 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 1.50894 :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 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY = 0.96765 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034936 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1277 5.2873 0.7477 4.8684 0.0000 0.0000 0.0000 0.2846 0.4871 0.0000 0.0000 0.0000 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: 1.9628 -2.3817 5.1723 -0.4334 0.0156 -0.2694 0.0050 -0.3012 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: 0.1649 0.8063 0.1149 0.8741 0.7320 0.8645 4.8634 0.9878 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.507876215 ---------- Eorb.dat -------------- :EORB 0.0 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.336555883 Ry :2S 001: 2S -1688.522945143 Ry :2PP001: 2P* -1628.676535617 Ry :2P 001: 2P -1315.199009263 Ry :3S 001: 3S -428.262220041 Ry :3PP001: 3P* -401.174389262 Ry :3P 001: 3P -328.526419900 Ry :3DD001: 3D* -286.231286905 Ry :3D 001: 3D -271.683860360 Ry :4S 001: 4S -109.593582227 Ry :4PP001: 4P* -97.332384878 Ry :4P 001: 4P -78.185068527 Ry :4DD001: 4D* -58.843772507 Ry :4D 001: 4D -55.349734091 Ry :5S 001: 5S -23.596330564 Ry :5PP001: 5P* -18.765100776 Ry :5P 001: 5P -14.111375047 Ry :4FF001: 4F* -29.907316235 Ry :4F 001: 4F -28.979682249 Ry :5DD001: 5D* -7.064050608 Ry :5D 001: 5D -6.369855497 Ry ------- Pu.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 23579.158757 0.000000 45339212.943232 45362792.101989 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9650538 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336088 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9663955 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336045 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000352 :DIS : CHARGE DISTANCE ( 0.0000352 for atom 1 spin 1) 0.0000352 :BIG check (qbig,qrms,qtot) 0.117D-04 0.249D-04 0.352D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.36917 DISTAN 0.0000036 :CHARG: CLM CHARGE TOTAL 12.47730 DISTAN 0.0000091 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 1.1359 Expected 0.3598 Next 0.2464 All 1.0261 :INFO : Bounds 0.902D-01 0.200D+00 0.406D+00 0.902D-01 :DIRM : MEMORY 8/8 RESCALE 4.105 RED 1.136 PRED 0.360 NEXT 0.246 :INFO : DMIXM and Projections 0.902D-01 0.246D+00 :DIRP : |BROYD|= 0.637D-04 |PRATT|= 0.173D-04 ANGLE= 84.0 DEGREES :DIRB : |BROYD|= 0.660D-03 |PRATT|= 0.539D-04 ANGLE= 91.2 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9663281 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336719 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59383.618321