------- Pu.scf0 -------- --------- :ITE268:268. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58902E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8395794E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8395794E-04 :DEN : DENSITY INTEGRAL = -21884.07416890 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.75965 -2.75965 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75495 -2.75965 -0.99530 v5,v5c,v5x -3.75495 -2.75965 -0.99530 :VZERY:v0,v0c,v0x -0.82051 0.00000 -0.82051 v5,v5c,v5x -0.82051 0.00000 -0.82051 :VZERX:v0,v0c,v0x -0.82051 0.00000 -0.82051 v5,v5c,v5x -0.82051 0.00000 -0.82051 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4179 E(BOTTOM)= -2.700 E(TOP)= -2.136 5 6 213 LOCAL ORBITAL :E1_0001: E( 1)= -0.3707 E(BOTTOM)= -1.065 E(TOP)= 0.324 4 5 206 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0347 E(BOTTOM)= 0.774 E(TOP)= 1.295 1 2 124 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.675 E(TOP)= -200.000 3 -1 91 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: -2.3956724 -0.3055042 -0.3055042 -0.3055042 0.5804153 :EIG00006: 0.9382598 1.0215871 1.0215871 1.0215871 1.1238640 :EIG00011: 1.1238640 1.1238640 1.1391195 1.1391195 1.1391195 :EIG00016: 1.4502490 1.4502490 1.9692158 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.3956724 -2.3956724 -0.7285956 -0.7285956 -0.0942300 -0.0942300 -0.0942300 -0.0942300 0.5804153 0.5804153 0.9312264 0.9312264 0.9962859 0.9962859 0.9962859 0.9962859 1.0512198 1.0512198 1.1173504 1.1173504 1.1254933 1.1254933 1.1254933 1.1254933 1.1409009 1.1409009 1.1409009 1.1409009 1.1605698 1.1605698 1.4531502 1.4531502 1.4531502 1.4531502 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.98158 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.906955 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1292 5.2862 0.7923 4.6952 0.0000 0.0000 0.0000 0.2929 0.5147 0.0000 0.0000 0.0000 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: 1.9624 -2.3660 5.1629 -0.4238 0.0160 -0.2610 0.0052 -0.2939 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: 0.1668 0.8121 0.1233 0.8898 0.7763 0.8777 4.6900 1.0001 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.392254991 :XSUM : SUM OF EIGENVALUES = -0.905717920 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.7706076305 Phidc= 114.708298085 Eimp-TrlogGimp= -42.5969505682 Tr(Sigma*G)/2-Phidc= -65.9376904548 = 22.7875789292 sum_i Sigma_oo(i)*n(i)/2= 55.9791231563 *n/2= 58.2820002062 :EORB -4.84633128503 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.303582842 Ry :2S 001: 2S -1688.489232881 Ry :2PP001: 2P* -1628.643392542 Ry :2P 001: 2P -1315.165444278 Ry :3S 001: 3S -428.225876777 Ry :3PP001: 3P* -401.138202824 Ry :3P 001: 3P -328.490105594 Ry :3DD001: 3D* -286.195187266 Ry :3D 001: 3D -271.647667236 Ry :4S 001: 4S -109.558459528 Ry :4PP001: 4P* -97.297258528 Ry :4P 001: 4P -78.150229631 Ry :4DD001: 4D* -58.808889990 Ry :4D 001: 4D -55.314919014 Ry :5S 001: 5S -23.563538823 Ry :5PP001: 5P* -18.732733938 Ry :5P 001: 5P -14.080423672 Ry :4FF001: 4F* -29.872099381 Ry :4F 001: 4F -28.944508842 Ry :5DD001: 5D* -7.034986937 Ry :5D 001: 5D -6.341421714 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866349 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4488.234524 0.000000 8705645.404242 8710133.638766 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0928412 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.9056186 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99846 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9528377 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0471623 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1967984 :DIS : CHARGE DISTANCE ( 0.1967984 for atom 1 spin 1) 0.1967984 :BIG check (qbig,qrms,qtot) 0.656D-01 0.139D+00 0.197D+00 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.366728226943505E-006 1 :PLANE: INTERSTITIAL TOTAL 3.37176 DISTAN 0.456D-01 % :CHARG: CLM CHARGE TOTAL 16.15406 DISTAN 0.154D+00 % :REDuction and DMIX in Broyd: 0.7746 0.1549 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9563763 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0436237 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.74658684 ------- Pu.scf0 -------- --------- :ITE269:269. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58943E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8452271E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8452271E-04 :DEN : DENSITY INTEGRAL = -21883.60777254 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76177 -2.76177 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75714 -2.76177 -0.99537 v5,v5c,v5x -3.75714 -2.76177 -0.99537 :VZERY:v0,v0c,v0x -0.82073 0.00000 -0.82073 v5,v5c,v5x -0.82073 0.00000 -0.82073 :VZERX:v0,v0c,v0x -0.82073 0.00000 -0.82073 v5,v5c,v5x -0.82073 0.00000 -0.82073 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4201 E(BOTTOM)= -2.702 E(TOP)= -2.138 5 6 209 LOCAL ORBITAL :E1_0001: E( 1)= -0.3723 E(BOTTOM)= -1.066 E(TOP)= 0.322 4 5 199 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0320 E(BOTTOM)= 0.772 E(TOP)= 1.292 1 2 132 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.674 E(TOP)= -200.000 3 -1 94 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: -2.3978541 -0.3070428 -0.3070428 -0.3070428 0.5804370 :EIG00006: 0.9363168 1.0192202 1.0192202 1.0192202 1.1209733 :EIG00011: 1.1209733 1.1209733 1.1388449 1.1388449 1.1388449 :EIG00016: 1.4497534 1.4497534 1.9683989 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.3978541 -2.3978541 -0.7303755 -0.7303755 -0.0956464 -0.0956464 -0.0956464 -0.0956464 0.5804370 0.5804370 0.9292190 0.9292190 0.9938172 0.9938172 0.9938172 0.9938172 1.0489233 1.0489233 1.1145186 1.1145186 1.1252015 1.1252015 1.1252015 1.1252015 1.1380804 1.1380804 1.1380804 1.1380804 1.1603156 1.1603156 1.4526615 1.4526615 1.4526615 1.4526615 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.97980 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.920627 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1290 5.2865 0.7868 4.7143 0.0000 0.0000 0.0000 0.2910 0.5109 0.0000 0.0000 0.0000 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: 1.9625 -2.3683 5.1644 -0.4251 0.0159 -0.2621 0.0052 -0.2952 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: 0.1665 0.8115 0.1221 0.8885 0.7709 0.8766 4.7091 0.9979 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.367722636 :XSUM : SUM OF EIGENVALUES = -0.928644902 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.7706076305 Phidc= 114.708298085 Eimp-TrlogGimp= -42.5969505682 Tr(Sigma*G)/2-Phidc= -65.9376904548 = 22.7875789292 sum_i Sigma_oo(i)*n(i)/2= 55.9791231563 *n/2= 58.2820002062 :EORB -4.84633128503 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.309954107 Ry :2S 001: 2S -1688.495634531 Ry :2PP001: 2P* -1628.649786729 Ry :2P 001: 2P -1315.171845166 Ry :3S 001: 3S -428.232204978 Ry :3PP001: 3P* -401.144546565 Ry :3P 001: 3P -328.496403910 Ry :3DD001: 3D* -286.201535306 Ry :3D 001: 3D -271.654005253 Ry :4S 001: 4S -109.564242763 Ry :4PP001: 4P* -97.303047712 Ry :4P 001: 4P -78.155908522 Ry :4DD001: 4D* -58.814584368 Ry :4D 001: 4D -55.320582183 Ry :5S 001: 5S -23.568425955 Ry :5PP001: 5P* -18.737542983 Ry :5P 001: 5P -14.084974467 Ry :4FF001: 4F* -29.877823618 Ry :4F 001: 4F -28.950216826 Ry :5DD001: 5D* -7.039242374 Ry :5D 001: 5D -6.345578738 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866659 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4489.375755 0.000000 8705646.791063 8710136.166817 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0793378 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.9192937 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99863 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9563763 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0436237 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1709944 :DIS : CHARGE DISTANCE ( 0.1709944 for atom 1 spin 1) 0.1709944 :BIG check (qbig,qrms,qtot) 0.570D-01 0.121D+00 0.171D+00 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.885549999074530E-006 1 :PLANE: INTERSTITIAL TOTAL 3.37193 DISTAN 0.407D-01 % :CHARG: CLM CHARGE TOTAL 16.15397 DISTAN 0.135D+00 % :REDuction and DMIX in Broyd: 0.8104 0.1621 :INFO : Dynamic rescale 0.883D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.286D-01 0.200D+00 0.667D+00 0.286D-01 :DIRM : MEMORY 1/8 RESCALE 8.831 RED 0.874 PRED 1.000 NEXT 0.150 :INFO : DMIXM and Projections 0.286D-01 0.150D+00 :DIRP : |BROYD|= 0.305D-01 |PRATT|= 0.445D-02 ANGLE= 0.3 DEGREES :DIRB : |BROYD|= 0.267D+00 |PRATT|= 0.391D-01 ANGLE= 0.2 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9806803 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0193197 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.74480365 ------- Pu.scf0 -------- --------- :ITE270:270. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59222E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8852065E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8852065E-04 :DEN : DENSITY INTEGRAL = -21880.47914938 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77634 -2.77634 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77213 -2.77634 -0.99579 v5,v5c,v5x -3.77213 -2.77634 -0.99579 :VZERY:v0,v0c,v0x -0.82221 0.00000 -0.82221 v5,v5c,v5x -0.82221 0.00000 -0.82221 :VZERX:v0,v0c,v0x -0.82221 0.00000 -0.82221 v5,v5c,v5x -0.82221 0.00000 -0.82221 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4352 E(BOTTOM)= -2.715 E(TOP)= -2.156 5 6 204 LOCAL ORBITAL :E1_0001: E( 1)= -0.3834 E(BOTTOM)= -1.074 E(TOP)= 0.307 4 5 200 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0133 E(BOTTOM)= 0.757 E(TOP)= 1.270 1 2 125 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.669 E(TOP)= -200.000 3 -1 93 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: -2.4127081 -0.3175264 -0.3175264 -0.3175264 0.5806121 :EIG00006: 0.9229770 1.0030465 1.0030465 1.0030465 1.1013154 :EIG00011: 1.1013154 1.1013154 1.1369745 1.1369745 1.1369745 :EIG00016: 1.4463754 1.4463754 1.9630190 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4127081 -2.4127081 -0.7425011 -0.7425011 -0.1052985 -0.1052985 -0.1052985 -0.1052985 0.5806121 0.5806121 0.9154306 0.9154306 0.9769520 0.9769520 0.9769520 0.9769520 1.0332223 1.0332223 1.0952729 1.0952729 1.1189020 1.1189020 1.1189020 1.1189020 1.1232131 1.1232131 1.1232131 1.1232131 1.1585853 1.1585853 1.4493314 1.4493314 1.4493314 1.4493314 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96788 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.010445 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1276 5.2887 0.7507 4.8397 0.0000 0.0000 0.0000 0.2787 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: 1.9629 -2.3836 5.1747 -0.4341 0.0156 -0.2702 0.0051 -0.3036 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 0.8079 0.1140 0.8800 0.7351 0.8694 4.8345 0.9825 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.198900283 :XSUM : SUM OF EIGENVALUES = -0.867910640 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.7706076305 Phidc= 114.708298085 Eimp-TrlogGimp= -42.5969505682 Tr(Sigma*G)/2-Phidc= -65.9376904548 = 22.7875789292 sum_i Sigma_oo(i)*n(i)/2= 55.9791231563 *n/2= 58.2820002062 :EORB -4.84633128503 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.352236750 Ry :2S 001: 2S -1688.538220212 Ry :2PP001: 2P* -1628.692297239 Ry :2P 001: 2P -1315.214425641 Ry :3S 001: 3S -428.274469459 Ry :3PP001: 3P* -401.186900845 Ry :3P 001: 3P -328.538481435 Ry :3DD001: 3D* -286.243914639 Ry :3D 001: 3D -271.696326560 Ry :4S 001: 4S -109.603036564 Ry :4PP001: 4P* -97.341878590 Ry :4P 001: 4P -78.194032468 Ry :4DD001: 4D* -58.852807459 Ry :4D 001: 4D -55.358605632 Ry :5S 001: 5S -23.601440034 Ry :5PP001: 5P* -18.770040789 Ry :5P 001: 5P -14.115763583 Ry :4FF001: 4F* -29.916249189 Ry :4F 001: 4F -28.988538077 Ry :5DD001: 5D* -7.068060800 Ry :5D 001: 5D -6.373740080 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868730 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4497.149909 0.000000 8705655.640579 8710152.790488 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9894669 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0091320 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99860 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9806803 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0193197 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0394338 :DIS : CHARGE DISTANCE ( 0.0394338 for atom 1 spin 1) 0.0394338 :BIG check (qbig,qrms,qtot) 0.131D-01 0.279D-01 0.394D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.019896852622209E-007 1 :PLANE: INTERSTITIAL TOTAL 3.37300 DISTAN 0.133D-01 % :CHARG: CLM CHARGE TOTAL 16.15335 DISTAN 0.194D-01 % :REDuction and DMIX in Broyd: 1.0242 0.2000 :INFO : Dynamic rescale 0.738D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.572D-01 0.200D+00 0.101D+00 0.572D-01 :DIRM : MEMORY 2/8 RESCALE 7.383 RED 0.147 PRED 0.150 NEXT 0.991 :INFO : DMIXM and Projections 0.572D-01 0.991D+00 :DIRP : |BROYD|= 0.273D-02 |PRATT|= 0.243D-02 ANGLE= 6.3 DEGREES :DIRB : |BROYD|= 0.134D-01 |PRATT|= 0.115D-01 ANGLE= 16.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9816337 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0183663 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.73539883 ------- Pu.scf0 -------- --------- :ITE271:271. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59230E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8893819E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8893819E-04 :DEN : DENSITY INTEGRAL = -21880.50662396 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77683 -2.77683 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77256 -2.77683 -0.99573 v5,v5c,v5x -3.77256 -2.77683 -0.99573 :VZERY:v0,v0c,v0x -0.82226 0.00000 -0.82226 v5,v5c,v5x -0.82226 0.00000 -0.82226 :VZERX:v0,v0c,v0x -0.82226 0.00000 -0.82226 v5,v5c,v5x -0.82226 0.00000 -0.82226 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4355 E(BOTTOM)= -2.715 E(TOP)= -2.156 5 6 208 LOCAL ORBITAL :E1_0001: E( 1)= -0.3836 E(BOTTOM)= -1.074 E(TOP)= 0.307 4 5 198 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0130 E(BOTTOM)= 0.757 E(TOP)= 1.269 1 2 123 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.669 E(TOP)= -200.000 3 -1 90 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: -2.4129678 -0.3177160 -0.3177160 -0.3177160 0.5806553 :EIG00006: 0.9227879 1.0028113 1.0028113 1.0028113 1.1010309 :EIG00011: 1.1010309 1.1010309 1.1369659 1.1369659 1.1369659 :EIG00016: 1.4463359 1.4463359 1.9629922 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4129678 -2.4129678 -0.7427221 -0.7427221 -0.1054723 -0.1054723 -0.1054723 -0.1054723 0.5806553 0.5806553 0.9152353 0.9152353 0.9767085 0.9767085 0.9767085 0.9767085 1.0329925 1.0329925 1.0949949 1.0949949 1.1186231 1.1186231 1.1186231 1.1186231 1.1232017 1.1232017 1.1232017 1.1232017 1.1585802 1.1585802 1.4492930 1.4492930 1.4492930 1.4492930 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96771 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.011918 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1276 5.2887 0.7501 4.8416 0.0000 0.0000 0.0000 0.2786 0.4855 0.0000 0.0000 0.0000 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: 1.9629 -2.3839 5.1749 -0.4343 0.0156 -0.2703 0.0051 -0.3037 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 0.8078 0.1138 0.8799 0.7345 0.8693 4.8365 0.9823 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.196253296 :XSUM : SUM OF EIGENVALUES = -0.870430809 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.7706076305 Phidc= 114.708298085 Eimp-TrlogGimp= -42.5969505682 Tr(Sigma*G)/2-Phidc= -65.9376904548 = 22.7875789292 sum_i Sigma_oo(i)*n(i)/2= 55.9791231563 *n/2= 58.2820002062 :EORB -4.84633128503 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.350956766 Ry :2S 001: 2S -1688.537132584 Ry :2PP001: 2P* -1628.691160961 Ry :2P 001: 2P -1315.213337870 Ry :3S 001: 3S -428.273721116 Ry :3PP001: 3P* -401.186123382 Ry :3P 001: 3P -328.537761221 Ry :3DD001: 3D* -286.243129554 Ry :3D 001: 3D -271.695560044 Ry :4S 001: 4S -109.602681465 Ry :4PP001: 4P* -97.341517611 Ry :4P 001: 4P -78.193742437 Ry :4DD001: 4D* -58.852507250 Ry :4D 001: 4D -55.358326292 Ry :5S 001: 5S -23.601593459 Ry :5PP001: 5P* -18.770213442 Ry :5P 001: 5P -14.115997864 Ry :4FF001: 4F* -29.915951407 Ry :4F 001: 4F -28.988250460 Ry :5DD001: 5D* -7.068329682 Ry :5D 001: 5D -6.374019858 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868742 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4497.235972 0.000000 8705654.670211 8710151.906183 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9880419 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0106059 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99865 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9816337 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0183663 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0363057 :DIS : CHARGE DISTANCE ( 0.0363057 for atom 1 spin 1) 0.0363057 :BIG check (qbig,qrms,qtot) 0.121D-01 0.257D-01 0.363D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.744184505046564E-007 1 :PLANE: INTERSTITIAL TOTAL 3.37289 DISTAN 0.124D-01 % :CHARG: CLM CHARGE TOTAL 16.15335 DISTAN 0.176D-01 % :REDuction and DMIX in Broyd: 1.0300 0.2000 :INFO : Dynamic rescale 0.685D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.630D-01 0.200D+00 0.394D+00 0.630D-01 :DIRM : MEMORY 3/8 RESCALE 6.853 RED 0.908 PRED 0.991 NEXT 0.254 :INFO : DMIXM and Projections 0.630D-01 0.254D+00 :DIRP : |BROYD|= 0.242D-01 |PRATT|= 0.231D-02 ANGLE= 1.8 DEGREES :DIRB : |BROYD|= 0.119D+00 |PRATT|= 0.114D-01 ANGLE= 5.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9876115 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0123885 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.73527632 ------- Pu.scf0 -------- --------- :ITE272:272. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59259E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9277030E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9277030E-04 :DEN : DENSITY INTEGRAL = -21881.26239766 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77957 -2.77957 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77459 -2.77957 -0.99502 v5,v5c,v5x -3.77459 -2.77957 -0.99502 :VZERY:v0,v0c,v0x -0.82251 0.00000 -0.82251 v5,v5c,v5x -0.82251 0.00000 -0.82251 :VZERX:v0,v0c,v0x -0.82251 0.00000 -0.82251 v5,v5c,v5x -0.82251 0.00000 -0.82251 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4358 E(BOTTOM)= -2.716 E(TOP)= -2.156 5 6 205 LOCAL ORBITAL :E1_0001: E( 1)= -0.3839 E(BOTTOM)= -1.074 E(TOP)= 0.307 4 5 199 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0131 E(BOTTOM)= 0.757 E(TOP)= 1.270 1 2 122 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.669 E(TOP)= -200.000 3 -1 93 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: -2.4133020 -0.3180166 -0.3180166 -0.3180166 0.5810615 :EIG00006: 0.9229561 1.0029440 1.0029440 1.0029440 1.1011934 :EIG00011: 1.1011934 1.1011934 1.1371704 1.1371704 1.1371704 :EIG00016: 1.4464589 1.4464589 1.9635326 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4133020 -2.4133020 -0.7430866 -0.7430866 -0.1057408 -0.1057408 -0.1057408 -0.1057408 0.5810615 0.5810615 0.9154120 0.9154120 0.9768640 0.9768640 0.9768641 0.9768641 1.0331066 1.0331066 1.0951580 1.0951580 1.1187681 1.1187681 1.1187681 1.1187681 1.1233954 1.1233954 1.1233954 1.1233954 1.1587979 1.1587979 1.4494201 1.4494201 1.4494201 1.4494201 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96791 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.012978 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1276 5.2892 0.7501 4.8422 0.0000 0.0000 0.0000 0.2786 0.4855 0.0000 0.0000 0.0000 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: 1.9629 -2.3842 5.1755 -0.4345 0.0156 -0.2705 0.0051 -0.3039 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1646 0.8081 0.1137 0.8802 0.7346 0.8695 4.8371 0.9825 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.195849557 :XSUM : SUM OF EIGENVALUES = -0.870451162 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.7706076305 Phidc= 114.708298085 Eimp-TrlogGimp= -42.5969505682 Tr(Sigma*G)/2-Phidc= -65.9376904548 = 22.7875789292 sum_i Sigma_oo(i)*n(i)/2= 55.9791231563 *n/2= 58.2820002062 :EORB -4.84633128503 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.331680649 Ry :2S 001: 2S -1688.519746735 Ry :2PP001: 2P* -1628.673297223 Ry :2P 001: 2P -1315.195951192 Ry :3S 001: 3S -428.259772232 Ry :3PP001: 3P* -401.171871375 Ry :3P 001: 3P -328.524118184 Ry :3DD001: 3D* -286.228798465 Ry :3D 001: 3D -271.681422310 Ry :4S 001: 4S -109.593132309 Ry :4PP001: 4P* -97.331904941 Ry :4P 001: 4P -78.184939590 Ry :4DD001: 4D* -58.843590195 Ry :4D 001: 4D -55.349646807 Ry :5S 001: 5S -23.598030220 Ry :5PP001: 5P* -18.766925337 Ry :5P 001: 5P -14.113599536 Ry :4FF001: 4F* -29.907034219 Ry :4F 001: 4F -28.979449895 Ry :5DD001: 5D* -7.066588811 Ry :5D 001: 5D -6.372491594 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868544 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4496.846800 0.000000 8705643.612197 8710140.458998 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9871965 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0116634 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99886 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9876115 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0123885 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0080903 :DIS : CHARGE DISTANCE ( 0.0080903 for atom 1 spin 1) 0.0080903 :BIG check (qbig,qrms,qtot) 0.270D-02 0.572D-02 0.809D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.736361131201830E-008 1 :PLANE: INTERSTITIAL TOTAL 3.37158 DISTAN 0.391D-02 % :CHARG: CLM CHARGE TOTAL 16.15352 DISTAN 0.408D-02 % :REDuction and DMIX in Broyd: 1.0839 0.2000 :INFO : Dynamic rescale 0.629D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.126D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 4/8 RESCALE 6.294 RED 0.235 PRED 0.254 NEXT 0.997 :INFO : DMIXM and Projections 0.100D+00 0.997D+00 :DIRP : |BROYD|= 0.118D-02 |PRATT|= 0.107D-02 ANGLE= 0.9 DEGREES :DIRB : |BROYD|= 0.452D-02 |PRATT|= 0.427D-02 ANGLE= 6.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9877148 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0122852 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.73511406 ------- Pu.scf0 -------- --------- :ITE273:273. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59258E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9297720E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9297720E-04 :DEN : DENSITY INTEGRAL = -21881.25579895 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77958 -2.77958 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77455 -2.77958 -0.99497 v5,v5c,v5x -3.77455 -2.77958 -0.99497 :VZERY:v0,v0c,v0x -0.82251 0.00000 -0.82251 v5,v5c,v5x -0.82251 0.00000 -0.82251 :VZERX:v0,v0c,v0x -0.82251 0.00000 -0.82251 v5,v5c,v5x -0.82251 0.00000 -0.82251 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4358 E(BOTTOM)= -2.716 E(TOP)= -2.156 5 6 209 LOCAL ORBITAL :E1_0001: E( 1)= -0.3839 E(BOTTOM)= -1.074 E(TOP)= 0.307 4 5 200 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0132 E(BOTTOM)= 0.757 E(TOP)= 1.270 1 2 123 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.669 E(TOP)= -200.000 3 -1 93 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: -2.4132944 -0.3180119 -0.3180119 -0.3180119 0.5810580 :EIG00006: 0.9229690 1.0029573 1.0029573 1.0029573 1.1012109 :EIG00011: 1.1012109 1.1012109 1.1371739 1.1371739 1.1371739 :EIG00016: 1.4464626 1.4464626 1.9635357 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4132944 -2.4132944 -0.7430817 -0.7430817 -0.1057362 -0.1057362 -0.1057362 -0.1057362 0.5810580 0.5810580 0.9154254 0.9154254 0.9768783 0.9768783 0.9768783 0.9768783 1.0331193 1.0331193 1.0951752 1.0951752 1.1187850 1.1187850 1.1187850 1.1187850 1.1233990 1.1233990 1.1233990 1.1233990 1.1588014 1.1588014 1.4494238 1.4494238 1.4494238 1.4494238 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96792 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.012561 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1276 5.2891 0.7502 4.8419 0.0000 0.0000 0.0000 0.2786 0.4855 0.0000 0.0000 0.0000 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: 1.9629 -2.3842 5.1754 -0.4345 0.0156 -0.2705 0.0051 -0.3039 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1646 0.8081 0.1137 0.8802 0.7346 0.8695 4.8367 0.9825 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.195960107 :XSUM : SUM OF EIGENVALUES = -0.870346786 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.7706076305 Phidc= 114.708298085 Eimp-TrlogGimp= -42.5969505682 Tr(Sigma*G)/2-Phidc= -65.9376904548 = 22.7875789292 sum_i Sigma_oo(i)*n(i)/2= 55.9791231563 *n/2= 58.2820002062 :EORB -4.84633128503 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.331975614 Ry :2S 001: 2S -1688.520027282 Ry :2PP001: 2P* -1628.673582089 Ry :2P 001: 2P -1315.196231454 Ry :3S 001: 3S -428.259982759 Ry :3PP001: 3P* -401.172090105 Ry :3P 001: 3P -328.524317146 Ry :3DD001: 3D* -286.229020095 Ry :3D 001: 3D -271.681638640 Ry :4S 001: 4S -109.593168511 Ry :4PP001: 4P* -97.331943691 Ry :4P 001: 4P -78.184952158 Ry :4DD001: 4D* -58.843608887 Ry :4D 001: 4D -55.349658756 Ry :5S 001: 5S -23.597985398 Ry :5PP001: 5P* -18.766881677 Ry :5P 001: 5P -14.113559307 Ry :4FF001: 4F* -29.907062618 Ry :4F 001: 4F -28.979474719 Ry :5DD001: 5D* -7.066553676 Ry :5D 001: 5D -6.372458021 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868542 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4496.831581 0.000000 8705643.806995 8710140.638576 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9872860 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0112462 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99853 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9877148 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0122852 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0070993 :DIS : CHARGE DISTANCE ( 0.0070993 for atom 1 spin 1) 0.0070993 :BIG check (qbig,qrms,qtot) 0.237D-02 0.502D-02 0.710D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.171447918717483E-008 1 :PLANE: INTERSTITIAL TOTAL 3.37151 DISTAN 0.321D-02 % :CHARG: CLM CHARGE TOTAL 16.15351 DISTAN 0.358D-02 % :REDuction and DMIX in Broyd: 1.0859 0.2000 :INFO : Dynamic rescale 0.604D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.115D+00 0.200D+00 0.348D+00 0.115D+00 :DIRM : MEMORY 5/8 RESCALE 6.036 RED 0.873 PRED 0.997 NEXT 0.287 :INFO : DMIXM and Projections 0.115D+00 0.287D+00 :DIRP : |BROYD|= 0.709D-02 |PRATT|= 0.962D-03 ANGLE= 2.2 DEGREES :DIRB : |BROYD|= 0.295D-01 |PRATT|= 0.426D-02 ANGLE= 10.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9889326 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0110674 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.73512123 ------- Pu.scf0 -------- --------- :ITE274:274. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59258E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9440938E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9440938E-04 :DEN : DENSITY INTEGRAL = -21881.17830765 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.78006 -2.78006 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77474 -2.78006 -0.99468 v5,v5c,v5x -3.77474 -2.78006 -0.99468 :VZERY:v0,v0c,v0x -0.82255 0.00000 -0.82255 v5,v5c,v5x -0.82255 0.00000 -0.82255 :VZERX:v0,v0c,v0x -0.82255 0.00000 -0.82255 v5,v5c,v5x -0.82255 0.00000 -0.82255 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4360 E(BOTTOM)= -2.716 E(TOP)= -2.156 5 6 209 LOCAL ORBITAL :E1_0001: E( 1)= -0.3840 E(BOTTOM)= -1.075 E(TOP)= 0.307 4 5 195 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0130 E(BOTTOM)= 0.756 E(TOP)= 1.270 1 2 122 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.669 E(TOP)= -200.000 3 -1 92 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: -2.4134636 -0.3181287 -0.3181287 -0.3181287 0.5810759 :EIG00006: 0.9228649 1.0028105 1.0028105 1.0028105 1.1010354 :EIG00011: 1.1010354 1.1010354 1.1371977 1.1371977 1.1371977 :EIG00016: 1.4464623 1.4464623 1.9635092 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4134636 -2.4134636 -0.7432243 -0.7432243 -0.1058401 -0.1058401 -0.1058401 -0.1058401 0.5810759 0.5810759 0.9153167 0.9153167 0.9767263 0.9767263 0.9767263 0.9767263 1.0329761 1.0329761 1.0950043 1.0950043 1.1186130 1.1186130 1.1186130 1.1186130 1.1234208 1.1234208 1.1234208 1.1234208 1.1588274 1.1588274 1.4494243 1.4494243 1.4494243 1.4494243 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96782 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.013481 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1275 5.2892 0.7498 4.8432 0.0000 0.0000 0.0000 0.2785 0.4852 0.0000 0.0000 0.0000 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: 1.9629 -2.3844 5.1756 -0.4346 0.0156 -0.2706 0.0051 -0.3040 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 0.8081 0.1136 0.8801 0.7342 0.8695 4.8380 0.9824 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.194349893 :XSUM : SUM OF EIGENVALUES = -0.871884385 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.7706076305 Phidc= 114.708298085 Eimp-TrlogGimp= -42.5969505682 Tr(Sigma*G)/2-Phidc= -65.9376904548 = 22.7875789292 sum_i Sigma_oo(i)*n(i)/2= 55.9791231563 *n/2= 58.2820002062 :EORB -4.84633128503 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.334173830 Ry :2S 001: 2S -1688.522168925 Ry :2PP001: 2P* -1628.675742270 Ry :2P 001: 2P -1315.198371232 Ry :3S 001: 3S -428.261736507 Ry :3PP001: 3P* -401.173891530 Ry :3P 001: 3P -328.526000895 Ry :3DD001: 3D* -286.230838672 Ry :3D 001: 3D -271.683426357 Ry :4S 001: 4S -109.593851379 Ry :4PP001: 4P* -97.332641997 Ry :4P 001: 4P -78.185488065 Ry :4DD001: 4D* -58.844182678 Ry :4D 001: 4D -55.350190826 Ry :5S 001: 5S -23.598154276 Ry :5PP001: 5P* -18.767053241 Ry :5P 001: 5P -14.113737063 Ry :4FF001: 4F* -29.907699813 Ry :4F 001: 4F -28.980089722 Ry :5DD001: 5D* -7.066741095 Ry :5D 001: 5D -6.372647749 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868557 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4496.868060 0.000000 8705644.998970 8710141.867030 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9863858 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0121663 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99855 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9889326 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0110674 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017368 :DIS : CHARGE DISTANCE ( 0.0017368 for atom 1 spin 1) 0.0017368 :BIG check (qbig,qrms,qtot) 0.579D-03 0.123D-02 0.174D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.775005866357487E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37135 DISTAN 0.772D-03 % :CHARG: CLM CHARGE TOTAL 16.15349 DISTAN 0.150D-02 % :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.612D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.230D+00 0.200D+00 0.275D+00 0.200D+00 :DIRM : MEMORY 6/8 RESCALE 6.122 RED 0.412 PRED 0.287 NEXT 0.364 :INFO : DMIXM and Projections 0.200D+00 0.364D+00 :DIRP : |BROYD|= 0.582D-03 |PRATT|= 0.409D-03 ANGLE= 16.2 DEGREES :DIRB : |BROYD|= 0.359D-02 |PRATT|= 0.305D-02 ANGLE= 25.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9887493 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0112507 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.73506200 ------- Pu.scf0 -------- --------- :ITE275:275. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59254E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9448774E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9448774E-04 :DEN : DENSITY INTEGRAL = -21881.19683889 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77991 -2.77991 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77456 -2.77991 -0.99465 v5,v5c,v5x -3.77456 -2.77991 -0.99465 :VZERY:v0,v0c,v0x -0.82253 0.00000 -0.82253 v5,v5c,v5x -0.82253 0.00000 -0.82253 :VZERX:v0,v0c,v0x -0.82253 0.00000 -0.82253 v5,v5c,v5x -0.82253 0.00000 -0.82253 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4359 E(BOTTOM)= -2.716 E(TOP)= -2.156 5 6 209 LOCAL ORBITAL :E1_0001: E( 1)= -0.3839 E(BOTTOM)= -1.074 E(TOP)= 0.307 4 5 199 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0132 E(BOTTOM)= 0.757 E(TOP)= 1.270 1 2 124 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.669 E(TOP)= -200.000 3 -1 95 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: -2.4133269 -0.3180312 -0.3180312 -0.3180312 0.5810679 :EIG00006: 0.9229867 1.0029575 1.0029575 1.0029575 1.1012135 :EIG00011: 1.1012135 1.1012135 1.1372153 1.1372153 1.1372153 :EIG00016: 1.4464947 1.4464947 1.9635491 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4133269 -2.4133269 -0.7431121 -0.7431121 -0.1057500 -0.1057500 -0.1057500 -0.1057500 0.5810679 0.5810679 0.9154427 0.9154427 0.9768794 0.9768794 0.9768794 0.9768794 1.0331188 1.0331188 1.0951786 1.0951786 1.1187868 1.1187868 1.1187868 1.1187868 1.1234396 1.1234396 1.1234396 1.1234396 1.1588437 1.1588437 1.4494563 1.4494563 1.4494563 1.4494563 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96792 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.012738 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1276 5.2893 0.7501 4.8420 0.0000 0.0000 0.0000 0.2786 0.4854 0.0000 0.0000 0.0000 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: 1.9629 -2.3843 5.1756 -0.4345 0.0156 -0.2705 0.0051 -0.3039 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1646 0.8081 0.1137 0.8802 0.7345 0.8696 4.8369 0.9825 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.195896944 :XSUM : SUM OF EIGENVALUES = -0.870388185 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.7706076305 Phidc= 114.708298085 Eimp-TrlogGimp= -42.5969505682 Tr(Sigma*G)/2-Phidc= -65.9376904548 = 22.7875789292 sum_i Sigma_oo(i)*n(i)/2= 55.9791231563 *n/2= 58.2820002062 :EORB -4.84633128503 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.334049372 Ry :2S 001: 2S -1688.522030694 Ry :2PP001: 2P* -1628.675607882 Ry :2P 001: 2P -1315.198232908 Ry :3S 001: 3S -428.261560911 Ry :3PP001: 3P* -401.173719497 Ry :3P 001: 3P -328.525821025 Ry :3DD001: 3D* -286.230667877 Ry :3D 001: 3D -271.683253218 Ry :4S 001: 4S -109.593612629 Ry :4PP001: 4P* -97.332404213 Ry :4P 001: 4P -78.185240030 Ry :4DD001: 4D* -58.843936910 Ry :4D 001: 4D -55.349942343 Ry :5S 001: 5S -23.597883370 Ry :5PP001: 5P* -18.766784418 Ry :5P 001: 5P -14.113475469 Ry :4FF001: 4F* -29.907456588 Ry :4F 001: 4F -28.979845150 Ry :5DD001: 5D* -7.066491833 Ry :5D 001: 5D -6.372402651 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868540 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4496.797901 0.000000 8705645.072492 8710141.870393 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9872147 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0114230 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99864 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9887493 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0112507 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007039 :DIS : CHARGE DISTANCE ( 0.0007039 for atom 1 spin 1) 0.0007039 :BIG check (qbig,qrms,qtot) 0.235D-03 0.498D-03 0.704D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.360801139351139E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37132 DISTAN 0.619D-03 % :CHARG: CLM CHARGE TOTAL 16.15349 DISTAN 0.499D-03 % :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.577D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Bounds 0.400D+00 0.200D+00 0.259D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 5.775 RED 0.346 PRED 0.364 NEXT 0.386 :INFO : DMIXM and Projections 0.200D+00 0.386D+00 :DIRP : |BROYD|= 0.125D-02 |PRATT|= 0.309D-03 ANGLE= 9.1 DEGREES :DIRB : |BROYD|= 0.434D-02 |PRATT|= 0.105D-02 ANGLE= 17.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9887588 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0112412 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.73513341 ------- Pu.scf0 -------- --------- :ITE276:276. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59250E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9465540E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9465540E-04 :DEN : DENSITY INTEGRAL = -21881.19681438 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77979 -2.77979 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77440 -2.77979 -0.99460 v5,v5c,v5x -3.77440 -2.77979 -0.99460 :VZERY:v0,v0c,v0x -0.82252 0.00000 -0.82252 v5,v5c,v5x -0.82252 0.00000 -0.82252 :VZERX:v0,v0c,v0x -0.82252 0.00000 -0.82252 v5,v5c,v5x -0.82252 0.00000 -0.82252 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4359 E(BOTTOM)= -2.716 E(TOP)= -2.156 5 6 208 LOCAL ORBITAL :E1_0001: E( 1)= -0.3839 E(BOTTOM)= -1.074 E(TOP)= 0.307 4 5 198 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0132 E(BOTTOM)= 0.757 E(TOP)= 1.270 1 2 122 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.669 E(TOP)= -200.000 3 -1 93 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: -2.4133245 -0.3180305 -0.3180305 -0.3180305 0.5810428 :EIG00006: 0.9229811 1.0029551 1.0029551 1.0029551 1.1012138 :EIG00011: 1.1012138 1.1012138 1.1372043 1.1372043 1.1372043 :EIG00016: 1.4464885 1.4464885 1.9635233 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4133245 -2.4133245 -0.7431104 -0.7431104 -0.1057498 -0.1057498 -0.1057498 -0.1057498 0.5810428 0.5810428 0.9154374 0.9154374 0.9768774 0.9768774 0.9768774 0.9768774 1.0331164 1.0331164 1.0951784 1.0951784 1.1187870 1.1187870 1.1187870 1.1187870 1.1234288 1.1234288 1.1234288 1.1234288 1.1588324 1.1588324 1.4494500 1.4494500 1.4494500 1.4494500 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96696 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.016885 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1274 5.2887 0.7467 4.8503 0.0000 0.0000 0.0000 0.2774 0.4830 0.0000 0.0000 0.0000 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: 1.9629 -2.3843 5.1755 -0.4345 0.0156 -0.2705 0.0051 -0.3039 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1645 0.8081 0.1132 0.8800 0.7311 0.8694 4.8452 0.9823 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.195633661 :XSUM : SUM OF EIGENVALUES = -0.861592972 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.7084743354 Phidc= 115.093098624 Eimp-TrlogGimp= -43.0984076149 Tr(Sigma*G)/2-Phidc= -66.3846242882 = 22.7724539286 sum_i Sigma_oo(i)*n(i)/2= 55.9266279435 *n/2= 58.4386992505 :EORB -4.87918031878 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.333926700 Ry :2S 001: 2S -1688.521942364 Ry :2PP001: 2P* -1628.675511170 Ry :2P 001: 2P -1315.198144504 Ry :3S 001: 3S -428.261532364 Ry :3PP001: 3P* -401.173685325 Ry :3P 001: 3P -328.525797957 Ry :3DD001: 3D* -286.230632249 Ry :3D 001: 3D -271.683221006 Ry :4S 001: 4S -109.593646491 Ry :4PP001: 4P* -97.332436920 Ry :4P 001: 4P -78.185277941 Ry :4DD001: 4D* -58.843973166 Ry :4D 001: 4D -55.349979923 Ry :5S 001: 5S -23.597915445 Ry :5PP001: 5P* -18.766813493 Ry :5P 001: 5P -14.113495872 Ry :4FF001: 4F* -29.907492692 Ry :4F 001: 4F -28.979882067 Ry :5DD001: 5D* -7.066504750 Ry :5D 001: 5D -6.372413303 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868542 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4496.474884 0.000000 8705645.001127 8710141.476011 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9829758 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0155708 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99855 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9887588 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0112412 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0060907 :DIS : CHARGE DISTANCE ( 0.0060907 for atom 1 spin 1) 0.0060907 :BIG check (qbig,qrms,qtot) 0.203D-02 0.431D-02 0.609D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.031699447351640E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37118 DISTAN 0.163D-02 % :CHARG: CLM CHARGE TOTAL 16.15349 DISTAN 0.478D-02 % :REDuction and DMIX in Broyd: 1.0879 0.2000 :INFO : Dynamic rescale 0.595D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Bounds 0.100D+00 0.200D+00 0.235D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 5.946 RED 9.161 PRED 0.386 NEXT 0.043 :INFO : DMIXM and Projections 0.100D+00 0.425D-01 :DIRP : |BROYD|= 0.150D-02 |PRATT|= 0.420D-03 ANGLE= 34.3 DEGREES :DIRB : |BROYD|= 0.949D-02 |PRATT|= 0.484D-02 ANGLE= 26.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9878651 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0121349 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.76818542 ------- Pu.scf0 -------- --------- :ITE277:277. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59242E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9433702E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9433702E-04 :DEN : DENSITY INTEGRAL = -21881.26422007 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77930 -2.77930 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77394 -2.77930 -0.99463 v5,v5c,v5x -3.77394 -2.77930 -0.99463 :VZERY:v0,v0c,v0x -0.82247 0.00000 -0.82247 v5,v5c,v5x -0.82247 0.00000 -0.82247 :VZERX:v0,v0c,v0x -0.82247 0.00000 -0.82247 v5,v5c,v5x -0.82247 0.00000 -0.82247 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4354 E(BOTTOM)= -2.715 E(TOP)= -2.156 5 6 213 LOCAL ORBITAL :E1_0001: E( 1)= -0.3836 E(BOTTOM)= -1.074 E(TOP)= 0.307 4 5 199 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0137 E(BOTTOM)= 0.757 E(TOP)= 1.270 1 2 123 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.669 E(TOP)= -200.000 3 -1 90 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: -2.4128992 -0.3177284 -0.3177284 -0.3177284 0.5810273 :EIG00006: 0.9233514 1.0034048 1.0034048 1.0034048 1.1017572 :EIG00011: 1.1017572 1.1017572 1.1372497 1.1372497 1.1372497 :EIG00016: 1.4465784 1.4465784 1.9636554 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4128992 -2.4128992 -0.7427603 -0.7427603 -0.1054720 -0.1054720 -0.1054720 -0.1054720 0.5810273 0.5810273 0.9158202 0.9158202 0.9773456 0.9773456 0.9773456 0.9773456 1.0335536 1.0335536 1.0957101 1.0957101 1.1193175 1.1193175 1.1193175 1.1193175 1.1234779 1.1234779 1.1234779 1.1234779 1.1588734 1.1588734 1.4495384 1.4495384 1.4495384 1.4495384 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96728 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.014544 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1274 5.2886 0.7477 4.8470 0.0000 0.0000 0.0000 0.2777 0.4837 0.0000 0.0000 0.0000 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: 1.9629 -2.3838 5.1752 -0.4343 0.0156 -0.2703 0.0051 -0.3037 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 0.8082 0.1134 0.8803 0.7321 0.8696 4.8419 0.9827 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.200407115 :XSUM : SUM OF EIGENVALUES = -0.856987218 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.7084743354 Phidc= 115.093098624 Eimp-TrlogGimp= -43.0984076149 Tr(Sigma*G)/2-Phidc= -66.3846242882 = 22.7724539286 sum_i Sigma_oo(i)*n(i)/2= 55.9266279435 *n/2= 58.4386992505 :EORB -4.87918031878 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.333243456 Ry :2S 001: 2S -1688.521193617 Ry :2PP001: 2P* -1628.674778726 Ry :2P 001: 2P -1315.197396021 Ry :3S 001: 3S -428.260701847 Ry :3PP001: 3P* -401.172859743 Ry :3P 001: 3P -328.524966154 Ry :3DD001: 3D* -286.229807700 Ry :3D 001: 3D -271.682393370 Ry :4S 001: 4S -109.592824097 Ry :4PP001: 4P* -97.331614802 Ry :4P 001: 4P -78.184458396 Ry :4DD001: 4D* -58.843152703 Ry :4D 001: 4D -55.349159753 Ry :5S 001: 5S -23.597100775 Ry :5PP001: 5P* -18.766005224 Ry :5P 001: 5P -14.112709357 Ry :4FF001: 4F* -29.906663734 Ry :4F 001: 4F -28.979053486 Ry :5DD001: 5D* -7.065753680 Ry :5D 001: 5D -6.371674255 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868491 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4496.260370 0.000000 8705645.035751 8710141.296121 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9854741 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0132291 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99870 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9878651 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0121349 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015006 :DIS : CHARGE DISTANCE ( 0.0015006 for atom 1 spin 1) 0.0015006 :BIG check (qbig,qrms,qtot) 0.500D-03 0.106D-02 0.150D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.491456528450712E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37121 DISTAN 0.629D-03 % :CHARG: CLM CHARGE TOTAL 16.15351 DISTAN 0.120D-02 % :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.583D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Bounds 0.200D+00 0.200D+00 0.803D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.835 RED 0.252 PRED 0.043 NEXT 0.124 :INFO : DMIXM and Projections 0.200D+00 0.124D+00 :DIRP : |BROYD|= 0.640D-03 |PRATT|= 0.317D-03 ANGLE= 109.9 DEGREES :DIRB : |BROYD|= 0.348D-02 |PRATT|= 0.244D-02 ANGLE= 145.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9881913 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0118087 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.76838845 ------- Pu.scf0 -------- --------- :ITE278:278. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59245E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9446992E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9446992E-04 :DEN : DENSITY INTEGRAL = -21881.23987363 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77947 -2.77947 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77408 -2.77947 -0.99462 v5,v5c,v5x -3.77408 -2.77947 -0.99462 :VZERY:v0,v0c,v0x -0.82249 0.00000 -0.82249 v5,v5c,v5x -0.82249 0.00000 -0.82249 :VZERX:v0,v0c,v0x -0.82249 0.00000 -0.82249 v5,v5c,v5x -0.82249 0.00000 -0.82249 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4356 E(BOTTOM)= -2.715 E(TOP)= -2.156 5 6 208 LOCAL ORBITAL :E1_0001: E( 1)= -0.3837 E(BOTTOM)= -1.074 E(TOP)= 0.307 4 5 197 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0135 E(BOTTOM)= 0.757 E(TOP)= 1.270 1 2 120 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.669 E(TOP)= -200.000 3 -1 89 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: -2.4130530 -0.3178378 -0.3178378 -0.3178378 0.5810295 :EIG00006: 0.9232165 1.0032417 1.0032417 1.0032417 1.1015602 :EIG00011: 1.1015602 1.1015602 1.1372316 1.1372316 1.1372316 :EIG00016: 1.4465449 1.4465449 1.9636041 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4130530 -2.4130530 -0.7428871 -0.7428871 -0.1055727 -0.1055727 -0.1055727 -0.1055727 0.5810295 0.5810295 0.9156808 0.9156808 0.9771758 0.9771758 0.9771758 0.9771758 1.0333949 1.0333949 1.0955173 1.0955173 1.1191252 1.1191252 1.1191252 1.1191252 1.1234585 1.1234585 1.1234585 1.1234585 1.1588569 1.1588569 1.4495054 1.4495054 1.4495054 1.4495054 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96716 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.015259 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1274 5.2886 0.7473 4.8481 0.0000 0.0000 0.0000 0.2776 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: 1.9629 -2.3840 5.1753 -0.4344 0.0156 -0.2704 0.0051 -0.3037 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 0.8081 0.1133 0.8802 0.7317 0.8695 4.8430 0.9826 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.198671189 :XSUM : SUM OF EIGENVALUES = -0.858659777 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.7084743354 Phidc= 115.093098624 Eimp-TrlogGimp= -43.0984076149 Tr(Sigma*G)/2-Phidc= -66.3846242882 = 22.7724539286 sum_i Sigma_oo(i)*n(i)/2= 55.9266279435 *n/2= 58.4386992505 :EORB -4.87918031878 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.333473947 Ry :2S 001: 2S -1688.521451975 Ry :2PP001: 2P* -1628.675030173 Ry :2P 001: 2P -1315.197654277 Ry :3S 001: 3S -428.260997278 Ry :3PP001: 3P* -401.173152665 Ry :3P 001: 3P -328.525262789 Ry :3DD001: 3D* -286.230100062 Ry :3D 001: 3D -271.682687289 Ry :4S 001: 4S -109.593125405 Ry :4PP001: 4P* -97.331915853 Ry :4P 001: 4P -78.184759353 Ry :4DD001: 4D* -58.843453748 Ry :4D 001: 4D -55.349460905 Ry :5S 001: 5S -23.597399779 Ry :5PP001: 5P* -18.766301542 Ry :5P 001: 5P -14.112996733 Ry :4FF001: 4F* -29.906967740 Ry :4F 001: 4F -28.979357483 Ry :5DD001: 5D* -7.066027301 Ry :5D 001: 5D -6.371943246 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868510 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4496.339531 0.000000 8705645.013342 8710141.352873 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9845799 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0139440 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99852 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9881913 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0118087 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030735 :DIS : CHARGE DISTANCE ( 0.0030735 for atom 1 spin 1) 0.0030735 :BIG check (qbig,qrms,qtot) 0.102D-02 0.217D-02 0.307D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.009085493466256E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37118 DISTAN 0.942D-03 % :CHARG: CLM CHARGE TOTAL 16.15350 DISTAN 0.241D-02 % :REDuction and DMIX in Broyd: 1.0939 0.2000 :INFO : Dynamic rescale 0.579D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Bounds 0.100D+00 0.200D+00 0.276D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 5.793 RED 2.009 PRED 0.124 NEXT 0.036 :INFO : DMIXM and Projections 0.100D+00 0.362D-01 :DIRP : |BROYD|= 0.191D-03 |PRATT|= 0.236D-03 ANGLE= 66.0 DEGREES :DIRB : |BROYD|= 0.565D-03 |PRATT|= 0.245D-02 ANGLE= 120.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9882418 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0117582 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.76831199 ------- Pu.scf0 -------- --------- :ITE279:279. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59246E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9446420E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9446420E-04 :DEN : DENSITY INTEGRAL = -21881.23797674 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77951 -2.77951 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77413 -2.77951 -0.99462 v5,v5c,v5x -3.77413 -2.77951 -0.99462 :VZERY:v0,v0c,v0x -0.82249 0.00000 -0.82249 v5,v5c,v5x -0.82249 0.00000 -0.82249 :VZERX:v0,v0c,v0x -0.82249 0.00000 -0.82249 v5,v5c,v5x -0.82249 0.00000 -0.82249 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4356 E(BOTTOM)= -2.715 E(TOP)= -2.156 5 6 210 LOCAL ORBITAL :E1_0001: E( 1)= -0.3837 E(BOTTOM)= -1.074 E(TOP)= 0.307 4 5 197 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0135 E(BOTTOM)= 0.757 E(TOP)= 1.270 1 2 121 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.669 E(TOP)= -200.000 3 -1 86 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: -2.4130683 -0.3178479 -0.3178479 -0.3178479 0.5810355 :EIG00006: 0.9232049 1.0032265 1.0032265 1.0032265 1.1015407 :EIG00011: 1.1015407 1.1015407 1.1372333 1.1372333 1.1372333 :EIG00016: 1.4465443 1.4465443 1.9636043 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4130683 -2.4130683 -0.7428992 -0.7428992 -0.1055818 -0.1055818 -0.1055818 -0.1055818 0.5810355 0.5810355 0.9156686 0.9156686 0.9771598 0.9771598 0.9771598 0.9771598 1.0333803 1.0333803 1.0954983 1.0954983 1.1191062 1.1191062 1.1191062 1.1191062 1.1234600 1.1234600 1.1234600 1.1234600 1.1588587 1.1588587 1.4495049 1.4495049 1.4495049 1.4495049 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 13.015656 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1274 5.2886 0.7473 4.8485 0.0000 0.0000 0.0000 0.2776 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: 1.9629 -2.3840 5.1753 -0.4344 0.0156 -0.2704 0.0051 -0.3037 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 0.8081 0.1133 0.8802 0.7317 0.8695 4.8434 0.9826 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.198520917 :XSUM : SUM OF EIGENVALUES = -0.858793812 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.7084743354 Phidc= 115.093098624 Eimp-TrlogGimp= -43.0984076149 Tr(Sigma*G)/2-Phidc= -66.3846242882 = 22.7724539286 sum_i Sigma_oo(i)*n(i)/2= 55.9266279435 *n/2= 58.4386992505 :EORB -4.87918031878 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.333495231 Ry :2S 001: 2S -1688.521472773 Ry :2PP001: 2P* -1628.675051054 Ry :2P 001: 2P -1315.197675084 Ry :3S 001: 3S -428.261017896 Ry :3PP001: 3P* -401.173173322 Ry :3P 001: 3P -328.525283393 Ry :3DD001: 3D* -286.230120707 Ry :3D 001: 3D -271.682707924 Ry :4S 001: 4S -109.593146865 Ry :4PP001: 4P* -97.331937313 Ry :4P 001: 4P -78.184781317 Ry :4DD001: 4D* -58.843475664 Ry :4D 001: 4D -55.349482972 Ry :5S 001: 5S -23.597425397 Ry :5PP001: 5P* -18.766327269 Ry :5P 001: 5P -14.113022693 Ry :4FF001: 4F* -29.906989589 Ry :4F 001: 4F -28.979379393 Ry :5DD001: 5D* -7.066052820 Ry :5D 001: 5D -6.371968589 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868511 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4496.353550 0.000000 8705645.010095 8710141.363645 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9844769 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0143411 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99882 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9882418 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0117582 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0034966 :DIS : CHARGE DISTANCE ( 0.0034966 for atom 1 spin 1) 0.0034966 :BIG check (qbig,qrms,qtot) 0.117D-02 0.247D-02 0.350D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.162479035435831E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37122 DISTAN 0.101D-02 % :CHARG: CLM CHARGE TOTAL 16.15350 DISTAN 0.275D-02 % :REDuction and DMIX in Broyd: 1.0930 0.2000 :INFO : Dynamic rescale 0.595D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Bounds 0.877D-01 0.200D+00 0.327D+01 0.877D-01 :DIRM : MEMORY 8/8 RESCALE 5.947 RED 1.140 PRED 0.036 NEXT 0.031 :INFO : DMIXM and Projections 0.877D-01 0.306D-01 :DIRP : |BROYD|= 0.239D-03 |PRATT|= 0.228D-03 ANGLE= 51.7 DEGREES :DIRB : |BROYD|= 0.114D-02 |PRATT|= 0.245D-02 ANGLE= 27.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9881459 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0118541 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.76830668 ------- Pu.scf0 -------- --------- :ITE280:280. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59245E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9442555E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9442555E-04 :DEN : DENSITY INTEGRAL = -21881.24595962 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77945 -2.77945 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77408 -2.77945 -0.99463 v5,v5c,v5x -3.77408 -2.77945 -0.99463 :VZERY:v0,v0c,v0x -0.82249 0.00000 -0.82249 v5,v5c,v5x -0.82249 0.00000 -0.82249 :VZERX:v0,v0c,v0x -0.82249 0.00000 -0.82249 v5,v5c,v5x -0.82249 0.00000 -0.82249 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4356 E(BOTTOM)= -2.715 E(TOP)= -2.156 5 6 209 LOCAL ORBITAL :E1_0001: E( 1)= -0.3836 E(BOTTOM)= -1.074 E(TOP)= 0.307 4 5 198 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0135 E(BOTTOM)= 0.757 E(TOP)= 1.270 1 2 125 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.669 E(TOP)= -200.000 3 -1 91 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: -2.4130197 -0.3178136 -0.3178136 -0.3178136 0.5810335 :EIG00006: 0.9232476 1.0032785 1.0032785 1.0032785 1.1016031 :EIG00011: 1.1016031 1.1016031 1.1372381 1.1372381 1.1372381 :EIG00016: 1.4465542 1.4465542 1.9636197 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4130197 -2.4130197 -0.7428594 -0.7428594 -0.1055503 -0.1055503 -0.1055503 -0.1055503 0.5810335 0.5810335 0.9157128 0.9157128 0.9772139 0.9772139 0.9772139 0.9772139 1.0334308 1.0334308 1.0955594 1.0955594 1.1191671 1.1191671 1.1191671 1.1191671 1.1234652 1.1234652 1.1234652 1.1234652 1.1588630 1.1588630 1.4495146 1.4495146 1.4495146 1.4495146 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96719 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.015435 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1274 5.2887 0.7474 4.8481 0.0000 0.0000 0.0000 0.2777 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: 1.9629 -2.3840 5.1753 -0.4344 0.0156 -0.2704 0.0051 -0.3037 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 0.8081 0.1133 0.8802 0.7318 0.8695 4.8430 0.9826 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.199063865 :XSUM : SUM OF EIGENVALUES = -0.858275433 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.7084743354 Phidc= 115.093098624 Eimp-TrlogGimp= -43.0984076149 Tr(Sigma*G)/2-Phidc= -66.3846242882 = 22.7724539286 sum_i Sigma_oo(i)*n(i)/2= 55.9266279435 *n/2= 58.4386992505 :EORB -4.87918031878 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.333415339 Ry :2S 001: 2S -1688.521384402 Ry :2PP001: 2P* -1628.674964797 Ry :2P 001: 2P -1315.197586748 Ry :3S 001: 3S -428.260918741 Ry :3PP001: 3P* -401.173074838 Ry :3P 001: 3P -328.525184027 Ry :3DD001: 3D* -286.230022369 Ry :3D 001: 3D -271.682609169 Ry :4S 001: 4S -109.593048433 Ry :4PP001: 4P* -97.331838925 Ry :4P 001: 4P -78.184683342 Ry :4DD001: 4D* -58.843377585 Ry :4D 001: 4D -55.349384960 Ry :5S 001: 5S -23.597329359 Ry :5PP001: 5P* -18.766232108 Ry :5P 001: 5P -14.112930471 Ry :4FF001: 4F* -29.906890441 Ry :4F 001: 4F -28.979280304 Ry :5DD001: 5D* -7.065965093 Ry :5D 001: 5D -6.371882378 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868505 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4496.329746 0.000000 8705645.013827 8710141.343573 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9847703 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0141197 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99889 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9881459 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0118541 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029713 :DIS : CHARGE DISTANCE ( 0.0029713 for atom 1 spin 1) 0.0029713 :BIG check (qbig,qrms,qtot) 0.990D-03 0.210D-02 0.297D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.769239389992605E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37122 DISTAN 0.927D-03 % :CHARG: CLM CHARGE TOTAL 16.15350 DISTAN 0.235D-02 % :REDuction and DMIX in Broyd: 1.0941 0.2000 :INFO : Dynamic rescale 0.611D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Bounds 0.103D+00 0.200D+00 0.357D+01 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 6.107 RED 0.853 PRED 0.031 NEXT 0.028 :INFO : DMIXM and Projections 0.103D+00 0.280D-01 :DIRP : |BROYD|= 0.299D-03 |PRATT|= 0.252D-03 ANGLE= 38.9 DEGREES :DIRB : |BROYD|= 0.121D-02 |PRATT|= 0.245D-02 ANGLE= 28.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9880560 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0119440 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.76833262 ------- Pu.scf0 -------- --------- :ITE281:281. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59243E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9440578E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9440578E-04 :DEN : DENSITY INTEGRAL = -21881.25370298 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77938 -2.77938 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77400 -2.77938 -0.99463 v5,v5c,v5x -3.77400 -2.77938 -0.99463 :VZERY:v0,v0c,v0x -0.82248 0.00000 -0.82248 v5,v5c,v5x -0.82248 0.00000 -0.82248 :VZERX:v0,v0c,v0x -0.82248 0.00000 -0.82248 v5,v5c,v5x -0.82248 0.00000 -0.82248 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4355 E(BOTTOM)= -2.715 E(TOP)= -2.156 5 6 213 LOCAL ORBITAL :E1_0001: E( 1)= -0.3836 E(BOTTOM)= -1.074 E(TOP)= 0.307 4 5 198 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0136 E(BOTTOM)= 0.757 E(TOP)= 1.270 1 2 122 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.669 E(TOP)= -200.000 3 -1 90 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: -2.4129739 -0.3177821 -0.3177821 -0.3177821 0.5810265 :EIG00006: 0.9232874 1.0033275 1.0033275 1.0033275 1.1016623 :EIG00011: 1.1016623 1.1016623 1.1372392 1.1372392 1.1372392 :EIG00016: 1.4465609 1.4465609 1.9636302 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4129739 -2.4129739 -0.7428223 -0.7428223 -0.1055215 -0.1055215 -0.1055215 -0.1055215 0.5810265 0.5810265 0.9157540 0.9157540 0.9772651 0.9772651 0.9772651 0.9772651 1.0334783 1.0334783 1.0956172 1.0956172 1.1192249 1.1192249 1.1192249 1.1192249 1.1234668 1.1234668 1.1234668 1.1234668 1.1588637 1.1588637 1.4495212 1.4495212 1.4495212 1.4495212 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96723 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.014863 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1274 5.2886 0.7475 4.8475 0.0000 0.0000 0.0000 0.2777 0.4836 0.0000 0.0000 0.0000 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: 1.9629 -2.3839 5.1752 -0.4343 0.0156 -0.2703 0.0051 -0.3037 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 0.8081 0.1134 0.8802 0.7319 0.8696 4.8424 0.9827 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.199556686 :XSUM : SUM OF EIGENVALUES = -0.857810274 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.7084743354 Phidc= 115.093098624 Eimp-TrlogGimp= -43.0984076149 Tr(Sigma*G)/2-Phidc= -66.3846242882 = 22.7724539286 sum_i Sigma_oo(i)*n(i)/2= 55.9266279435 *n/2= 58.4386992505 :EORB -4.87918031878 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.333328507 Ry :2S 001: 2S -1688.521292167 Ry :2PP001: 2P* -1628.674873959 Ry :2P 001: 2P -1315.197494537 Ry :3S 001: 3S -428.260820141 Ry :3PP001: 3P* -401.172976506 Ry :3P 001: 3P -328.525085575 Ry :3DD001: 3D* -286.229924111 Ry :3D 001: 3D -271.682510733 Ry :4S 001: 4S -109.592954552 Ry :4PP001: 4P* -97.331745011 Ry :4P 001: 4P -78.184590189 Ry :4DD001: 4D* -58.843284240 Ry :4D 001: 4D -55.349291781 Ry :5S 001: 5S -23.597238428 Ry :5PP001: 5P* -18.766141855 Ry :5P 001: 5P -14.112842588 Ry :4FF001: 4F* -29.906796095 Ry :4F 001: 4F -28.979186073 Ry :5DD001: 5D* -7.065881186 Ry :5D 001: 5D -6.371799828 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868499 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4496.299390 0.000000 8705645.011885 8710141.311276 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9850588 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0135479 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99861 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9880560 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0119440 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022017 :DIS : CHARGE DISTANCE ( 0.0022017 for atom 1 spin 1) 0.0022017 :BIG check (qbig,qrms,qtot) 0.734D-03 0.156D-02 0.220D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.645429922149989E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37119 DISTAN 0.639D-03 % :CHARG: CLM CHARGE TOTAL 16.15350 DISTAN 0.174D-02 % :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.646D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Bounds 0.139D+00 0.200D+00 0.357D+01 0.139D+00 :DIRM : MEMORY 8/8 RESCALE 6.455 RED 0.741 PRED 0.028 NEXT 0.028 :INFO : DMIXM and Projections 0.139D+00 0.280D-01 :DIRP : |BROYD|= 0.950D-03 |PRATT|= 0.248D-03 ANGLE= 36.6 DEGREES :DIRB : |BROYD|= 0.369D-02 |PRATT|= 0.245D-02 ANGLE= 26.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.139 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9877734 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0122266 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.76835777 ------- Pu.scf0 -------- --------- :ITE282:282. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59240E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9430212E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9430212E-04 :DEN : DENSITY INTEGRAL = -21881.27828150 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77919 -2.77919 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77382 -2.77919 -0.99463 v5,v5c,v5x -3.77382 -2.77919 -0.99463 :VZERY:v0,v0c,v0x -0.82247 0.00000 -0.82247 v5,v5c,v5x -0.82247 0.00000 -0.82247 :VZERX:v0,v0c,v0x -0.82247 0.00000 -0.82247 v5,v5c,v5x -0.82247 0.00000 -0.82247 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4354 E(BOTTOM)= -2.715 E(TOP)= -2.156 5 6 214 LOCAL ORBITAL :E1_0001: E( 1)= -0.3835 E(BOTTOM)= -1.074 E(TOP)= 0.307 4 5 197 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0138 E(BOTTOM)= 0.757 E(TOP)= 1.270 1 2 126 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.669 E(TOP)= -200.000 3 -1 93 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: -2.4128238 -0.3176762 -0.3176762 -0.3176762 0.5810176 :EIG00006: 0.9234196 1.0034884 1.0034884 1.0034884 1.1018549 :EIG00011: 1.1018549 1.1018549 1.1372525 1.1372525 1.1372525 :EIG00016: 1.4465905 1.4465905 1.9636757 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4128238 -2.4128238 -0.7426993 -0.7426993 -0.1054243 -0.1054243 -0.1054243 -0.1054243 0.5810176 0.5810176 0.9158907 0.9158907 0.9774325 0.9774325 0.9774325 0.9774325 1.0336346 1.0336346 1.0958056 1.0958056 1.1194130 1.1194130 1.1194130 1.1194130 1.1234813 1.1234813 1.1234813 1.1234813 1.1588754 1.1588754 1.4495502 1.4495502 1.4495502 1.4495502 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96734 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.014126 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1274 5.2885 0.7479 4.8465 0.0000 0.0000 0.0000 0.2778 0.4839 0.0000 0.0000 0.0000 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: 1.9629 -2.3838 5.1751 -0.4342 0.0156 -0.2703 0.0051 -0.3036 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 0.8082 0.1134 0.8803 0.7323 0.8696 4.8413 0.9828 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.201239832 :XSUM : SUM OF EIGENVALUES = -0.856187265 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.7084743354 Phidc= 115.093098624 Eimp-TrlogGimp= -43.0984076149 Tr(Sigma*G)/2-Phidc= -66.3846242882 = 22.7724539286 sum_i Sigma_oo(i)*n(i)/2= 55.9266279435 *n/2= 58.4386992505 :EORB -4.87918031878 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.333079260 Ry :2S 001: 2S -1688.521017968 Ry :2PP001: 2P* -1628.674606041 Ry :2P 001: 2P -1315.197220442 Ry :3S 001: 3S -428.260514167 Ry :3PP001: 3P* -401.172672425 Ry :3P 001: 3P -328.524779142 Ry :3DD001: 3D* -286.229620468 Ry :3D 001: 3D -271.682205900 Ry :4S 001: 4S -109.592653030 Ry :4PP001: 4P* -97.331443584 Ry :4P 001: 4P -78.184290145 Ry :4DD001: 4D* -58.842983819 Ry :4D 001: 4D -55.348991590 Ry :5S 001: 5S -23.596942985 Ry :5PP001: 5P* -18.765848895 Ry :5P 001: 5P -14.112558036 Ry :4FF001: 4F* -29.906492300 Ry :4F 001: 4F -28.978882478 Ry :5DD001: 5D* -7.065610069 Ry :5D 001: 5D -6.371533255 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868480 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4496.229624 0.000000 8705645.022939 8710141.252563 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9859587 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0128113 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99877 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9877734 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0122266 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006470 :DIS : CHARGE DISTANCE ( 0.0006470 for atom 1 spin 1) 0.0006470 :BIG check (qbig,qrms,qtot) 0.216D-03 0.458D-03 0.647D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.321442197104737E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37119 DISTAN 0.341D-03 % :CHARG: CLM CHARGE TOTAL 16.15351 DISTAN 0.522D-03 % :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.662D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Bounds 0.277D+00 0.200D+00 0.154D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 6.618 RED 0.303 PRED 0.028 NEXT 0.065 :INFO : DMIXM and Projections 0.200D+00 0.648D-01 :DIRP : |BROYD|= 0.107D-03 |PRATT|= 0.195D-03 ANGLE= 54.1 DEGREES :DIRB : |BROYD|= 0.408D-03 |PRATT|= 0.107D-02 ANGLE= 36.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9877313 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0122687 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.76842527 ------- Pu.scf0 -------- --------- :ITE283:283. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59239E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9428880E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9428880E-04 :DEN : DENSITY INTEGRAL = -21881.27995271 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77916 -2.77916 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77379 -2.77916 -0.99463 v5,v5c,v5x -3.77379 -2.77916 -0.99463 :VZERY:v0,v0c,v0x -0.82246 0.00000 -0.82246 v5,v5c,v5x -0.82246 0.00000 -0.82246 :VZERX:v0,v0c,v0x -0.82246 0.00000 -0.82246 v5,v5c,v5x -0.82246 0.00000 -0.82246 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4353 E(BOTTOM)= -2.715 E(TOP)= -2.156 5 6 212 LOCAL ORBITAL :E1_0001: E( 1)= -0.3835 E(BOTTOM)= -1.074 E(TOP)= 0.307 4 5 194 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0138 E(BOTTOM)= 0.757 E(TOP)= 1.270 1 2 124 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.669 E(TOP)= -200.000 3 -1 88 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: -2.4128106 -0.3176675 -0.3176675 -0.3176675 0.5810136 :EIG00006: 0.9234304 1.0035020 1.0035020 1.0035020 1.1018716 :EIG00011: 1.1018716 1.1018716 1.1372512 1.1372512 1.1372512 :EIG00016: 1.4465909 1.4465909 1.9636772 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4128106 -2.4128106 -0.7426889 -0.7426889 -0.1054165 -0.1054165 -0.1054165 -0.1054165 0.5810136 0.5810136 0.9159019 0.9159019 0.9774467 0.9774467 0.9774467 0.9774467 1.0336478 1.0336478 1.0958219 1.0958219 1.1194293 1.1194293 1.1194293 1.1194293 1.1234802 1.1234802 1.1234802 1.1234802 1.1588739 1.1588739 1.4495505 1.4495505 1.4495505 1.4495505 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96665 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.017982 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1272 5.2881 0.7455 4.8534 0.0000 0.0000 0.0000 0.2769 0.4823 0.0000 0.0000 0.0000 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: 1.9629 -2.3837 5.1751 -0.4342 0.0156 -0.2703 0.0051 -0.3036 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: 0.1643 0.8082 0.1130 0.8804 0.7299 0.8697 4.8483 0.9829 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.203134832 :XSUM : SUM OF EIGENVALUES = -0.873527786 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.5746147163 Phidc= 114.575532775 Eimp-TrlogGimp= -42.4637719621 Tr(Sigma*G)/2-Phidc= -66.0009180585 = 22.7451996751 sum_i Sigma_oo(i)*n(i)/2= 55.8077482578 *n/2= 58.1062790047 :EORB -4.8509784286 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.333069277 Ry :2S 001: 2S -1688.521004785 Ry :2PP001: 2P* -1628.674593669 Ry :2P 001: 2P -1315.197207268 Ry :3S 001: 3S -428.260496188 Ry :3PP001: 3P* -401.172654796 Ry :3P 001: 3P -328.524760927 Ry :3DD001: 3D* -286.229602930 Ry :3D 001: 3D -271.682188140 Ry :4S 001: 4S -109.592632579 Ry :4PP001: 4P* -97.331423181 Ry :4P 001: 4P -78.184269332 Ry :4DD001: 4D* -58.842963046 Ry :4D 001: 4D -55.348970682 Ry :5S 001: 5S -23.596919028 Ry :5PP001: 5P* -18.765824967 Ry :5P 001: 5P -14.112534238 Ry :4FF001: 4F* -29.906471245 Ry :4F 001: 4F -28.978861363 Ry :5DD001: 5D* -7.065587021 Ry :5D 001: 5D -6.371510470 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868479 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4495.823849 0.000000 8705645.030944 8710140.854793 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9819119 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0166672 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99858 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9877313 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0122687 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0060435 :DIS : CHARGE DISTANCE ( 0.0060435 for atom 1 spin 1) 0.0060435 :BIG check (qbig,qrms,qtot) 0.201D-02 0.427D-02 0.604D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.015077990414482E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37116 DISTAN 0.133D-02 % :CHARG: CLM CHARGE TOTAL 16.15351 DISTAN 0.473D-02 % :REDuction and DMIX in Broyd: 1.0880 0.2000 :INFO : Dynamic rescale 0.679D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Bounds 0.100D+00 0.200D+00 0.991D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 6.785 RED 8.939 PRED 0.065 NEXT 0.010 :INFO : DMIXM and Projections 0.100D+00 0.101D-01 :DIRP : |BROYD|= 0.216D-03 |PRATT|= 0.391D-03 ANGLE= 60.7 DEGREES :DIRB : |BROYD|= 0.102D-02 |PRATT|= 0.479D-02 ANGLE= 32.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9876270 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0123730 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.73846642 ------- Pu.scf0 -------- --------- :ITE284:284. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59239E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9425322E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9425322E-04 :DEN : DENSITY INTEGRAL = -21881.28753796 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77911 -2.77911 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77375 -2.77911 -0.99464 v5,v5c,v5x -3.77375 -2.77911 -0.99464 :VZERY:v0,v0c,v0x -0.82246 0.00000 -0.82246 v5,v5c,v5x -0.82246 0.00000 -0.82246 :VZERX:v0,v0c,v0x -0.82246 0.00000 -0.82246 v5,v5c,v5x -0.82246 0.00000 -0.82246 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4353 E(BOTTOM)= -2.715 E(TOP)= -2.156 5 6 209 LOCAL ORBITAL :E1_0001: E( 1)= -0.3835 E(BOTTOM)= -1.074 E(TOP)= 0.307 4 5 197 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0139 E(BOTTOM)= 0.757 E(TOP)= 1.271 1 2 125 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.669 E(TOP)= -200.000 3 -1 91 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: -2.4127627 -0.3176330 -0.3176330 -0.3176330 0.5810141 :EIG00006: 0.9234722 1.0035522 1.0035522 1.0035522 1.1019328 :EIG00011: 1.1019328 1.1019328 1.1372582 1.1372582 1.1372582 :EIG00016: 1.4466025 1.4466025 1.9636936 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4127627 -2.4127627 -0.7426491 -0.7426491 -0.1053847 -0.1053847 -0.1053847 -0.1053847 0.5810141 0.5810141 0.9159451 0.9159451 0.9774990 0.9774990 0.9774990 0.9774990 1.0336966 1.0336966 1.0958818 1.0958818 1.1194890 1.1194890 1.1194890 1.1194890 1.1234876 1.1234876 1.1234876 1.1234876 1.1588804 1.1588804 1.4495620 1.4495620 1.4495620 1.4495620 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96668 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.017843 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1272 5.2881 0.7456 4.8531 0.0000 0.0000 0.0000 0.2769 0.4824 0.0000 0.0000 0.0000 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: 1.9629 -2.3837 5.1751 -0.4342 0.0156 -0.2702 0.0051 -0.3036 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: 0.1643 0.8082 0.1130 0.8805 0.7300 0.8697 4.8480 0.9830 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.203683585 :XSUM : SUM OF EIGENVALUES = -0.872984680 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.5746147163 Phidc= 114.575532775 Eimp-TrlogGimp= -42.4637719621 Tr(Sigma*G)/2-Phidc= -66.0009180585 = 22.7451996751 sum_i Sigma_oo(i)*n(i)/2= 55.8077482578 *n/2= 58.1062790047 :EORB -4.8509784286 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.332989667 Ry :2S 001: 2S -1688.520918957 Ry :2PP001: 2P* -1628.674509363 Ry :2P 001: 2P -1315.197121463 Ry :3S 001: 3S -428.260402893 Ry :3PP001: 3P* -401.172561950 Ry :3P 001: 3P -328.524667527 Ry :3DD001: 3D* -286.229510165 Ry :3D 001: 3D -271.682095096 Ry :4S 001: 4S -109.592540182 Ry :4PP001: 4P* -97.331330810 Ry :4P 001: 4P -78.184177230 Ry :4DD001: 4D* -58.842870857 Ry :4D 001: 4D -55.348878531 Ry :5S 001: 5S -23.596828262 Ry :5PP001: 5P* -18.765734967 Ry :5P 001: 5P -14.112446828 Ry :4FF001: 4F* -29.906378289 Ry :4F 001: 4F -28.978768449 Ry :5DD001: 5D* -7.065503584 Ry :5D 001: 5D -6.371428379 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868473 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4495.800970 0.000000 8705645.032337 8710140.833307 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9821851 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0165279 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99871 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9876270 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0123730 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0056175 :DIS : CHARGE DISTANCE ( 0.0056175 for atom 1 spin 1) 0.0056175 :BIG check (qbig,qrms,qtot) 0.187D-02 0.397D-02 0.562D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.759999884997412E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37118 DISTAN 0.124D-02 % :CHARG: CLM CHARGE TOTAL 16.15351 DISTAN 0.440D-02 % :REDuction and DMIX in Broyd: 1.0888 0.2000 :INFO : Dynamic rescale 0.763D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Bounds 0.107D+00 0.200D+00 0.125D+02 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 7.633 RED 0.930 PRED 0.010 NEXT 0.008 :INFO : DMIXM and Projections 0.107D+00 0.802D-02 :DIRP : |BROYD|= 0.161D-03 |PRATT|= 0.442D-03 ANGLE= 86.3 DEGREES :DIRB : |BROYD|= 0.270D-03 |PRATT|= 0.480D-02 ANGLE= 86.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9876406 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0123594 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.73848688 ------- Pu.scf0 -------- --------- :ITE285:285. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59239E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9426112E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9426112E-04 :DEN : DENSITY INTEGRAL = -21881.28667030 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77911 -2.77911 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77375 -2.77911 -0.99464 v5,v5c,v5x -3.77375 -2.77911 -0.99464 :VZERY:v0,v0c,v0x -0.82246 0.00000 -0.82246 v5,v5c,v5x -0.82246 0.00000 -0.82246 :VZERX:v0,v0c,v0x -0.82246 0.00000 -0.82246 v5,v5c,v5x -0.82246 0.00000 -0.82246 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4353 E(BOTTOM)= -2.715 E(TOP)= -2.156 5 6 212 LOCAL ORBITAL :E1_0001: E( 1)= -0.3835 E(BOTTOM)= -1.074 E(TOP)= 0.307 4 5 199 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0139 E(BOTTOM)= 0.757 E(TOP)= 1.271 1 2 125 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.669 E(TOP)= -200.000 3 -1 90 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: -2.4127668 -0.3176360 -0.3176360 -0.3176360 0.5810134 :EIG00006: 0.9234679 1.0035479 1.0035479 1.0035479 1.1019271 :EIG00011: 1.1019271 1.1019271 1.1372570 1.1372570 1.1372570 :EIG00016: 1.4466013 1.4466013 1.9636911 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4127668 -2.4127668 -0.7426525 -0.7426525 -0.1053875 -0.1053875 -0.1053874 -0.1053874 0.5810134 0.5810134 0.9159407 0.9159407 0.9774945 0.9774945 0.9774945 0.9774945 1.0336925 1.0336925 1.0958762 1.0958762 1.1194834 1.1194834 1.1194834 1.1194834 1.1234863 1.1234863 1.1234863 1.1234863 1.1588792 1.1588792 1.4495608 1.4495608 1.4495608 1.4495608 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96668 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.017934 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1272 5.2880 0.7456 4.8533 0.0000 0.0000 0.0000 0.2769 0.4824 0.0000 0.0000 0.0000 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: 1.9629 -2.3837 5.1750 -0.4342 0.0156 -0.2702 0.0051 -0.3036 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: 0.1643 0.8082 0.1130 0.8804 0.7300 0.8697 4.8482 0.9830 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.203630898 :XSUM : SUM OF EIGENVALUES = -0.873035486 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.5746147163 Phidc= 114.575532775 Eimp-TrlogGimp= -42.4637719621 Tr(Sigma*G)/2-Phidc= -66.0009180585 = 22.7451996751 sum_i Sigma_oo(i)*n(i)/2= 55.8077482578 *n/2= 58.1062790047 :EORB -4.8509784286 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.332997626 Ry :2S 001: 2S -1688.520927171 Ry :2PP001: 2P* -1628.674517523 Ry :2P 001: 2P -1315.197129686 Ry :3S 001: 3S -428.260412334 Ry :3PP001: 3P* -401.172571226 Ry :3P 001: 3P -328.524677202 Ry :3DD001: 3D* -286.229519385 Ry :3D 001: 3D -271.682104417 Ry :4S 001: 4S -109.592552723 Ry :4PP001: 4P* -97.331343298 Ry :4P 001: 4P -78.184189981 Ry :4DD001: 4D* -58.842883491 Ry :4D 001: 4D -55.348891215 Ry :5S 001: 5S -23.596838938 Ry :5PP001: 5P* -18.765745334 Ry :5P 001: 5P -14.112456228 Ry :4FF001: 4F* -29.906390695 Ry :4F 001: 4F -28.978780889 Ry :5DD001: 5D* -7.065512100 Ry :5D 001: 5D -6.371436610 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868474 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4495.811198 0.000000 8705645.032727 8710140.843925 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9821681 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0166188 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99879 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9876406 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0123594 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0057719 :DIS : CHARGE DISTANCE ( 0.0057719 for atom 1 spin 1) 0.0057719 :BIG check (qbig,qrms,qtot) 0.192D-02 0.408D-02 0.577D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.832118130108740E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37118 DISTAN 0.127D-02 % :CHARG: CLM CHARGE TOTAL 16.15351 DISTAN 0.451D-02 % :REDuction and DMIX in Broyd: 1.0885 0.2000 :INFO : Dynamic rescale 0.770D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Bounds 0.105D+00 0.200D+00 0.136D+02 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 7.698 RED 1.025 PRED 0.008 NEXT 0.007 :INFO : DMIXM and Projections 0.105D+00 0.736D-02 :DIRP : |BROYD|= 0.187D-03 |PRATT|= 0.443D-03 ANGLE= 112.7 DEGREES :DIRB : |BROYD|= 0.826D-03 |PRATT|= 0.480D-02 ANGLE= 147.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9877140 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0122860 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.73848720 ------- Pu.scf0 -------- --------- :ITE286:286. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59239E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9429141E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9429141E-04 :DEN : DENSITY INTEGRAL = -21881.28114886 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77915 -2.77915 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77378 -2.77915 -0.99463 v5,v5c,v5x -3.77378 -2.77915 -0.99463 :VZERY:v0,v0c,v0x -0.82246 0.00000 -0.82246 v5,v5c,v5x -0.82246 0.00000 -0.82246 :VZERX:v0,v0c,v0x -0.82246 0.00000 -0.82246 v5,v5c,v5x -0.82246 0.00000 -0.82246 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4353 E(BOTTOM)= -2.715 E(TOP)= -2.156 5 6 212 LOCAL ORBITAL :E1_0001: E( 1)= -0.3835 E(BOTTOM)= -1.074 E(TOP)= 0.307 4 5 199 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0138 E(BOTTOM)= 0.757 E(TOP)= 1.270 1 2 124 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.669 E(TOP)= -200.000 3 -1 91 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: -2.4128021 -0.3176615 -0.3176615 -0.3176615 0.5810131 :EIG00006: 0.9234372 1.0035111 1.0035111 1.0035111 1.1018826 :EIG00011: 1.1018826 1.1018826 1.1372519 1.1372519 1.1372519 :EIG00016: 1.4465928 1.4465928 1.9636792 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4128021 -2.4128021 -0.7426818 -0.7426818 -0.1054110 -0.1054110 -0.1054110 -0.1054110 0.5810131 0.5810131 0.9159090 0.9159090 0.9774562 0.9774562 0.9774562 0.9774562 1.0336566 1.0336566 1.0958327 1.0958327 1.1194400 1.1194400 1.1194400 1.1194400 1.1234810 1.1234810 1.1234810 1.1234810 1.1588745 1.1588745 1.4495524 1.4495524 1.4495524 1.4495524 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96665 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.017948 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1272 5.2881 0.7455 4.8533 0.0000 0.0000 0.0000 0.2769 0.4824 0.0000 0.0000 0.0000 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: 1.9629 -2.3837 5.1751 -0.4342 0.0156 -0.2703 0.0051 -0.3036 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: 0.1643 0.8082 0.1130 0.8804 0.7299 0.8697 4.8482 0.9830 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.203221148 :XSUM : SUM OF EIGENVALUES = -0.873438496 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.5746147163 Phidc= 114.575532775 Eimp-TrlogGimp= -42.4637719621 Tr(Sigma*G)/2-Phidc= -66.0009180585 = 22.7451996751 sum_i Sigma_oo(i)*n(i)/2= 55.8077482578 *n/2= 58.1062790047 :EORB -4.8509784286 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.333058442 Ry :2S 001: 2S -1688.520992749 Ry :2PP001: 2P* -1628.674581941 Ry :2P 001: 2P -1315.197195238 Ry :3S 001: 3S -428.260482495 Ry :3PP001: 3P* -401.172641211 Ry :3P 001: 3P -328.524747180 Ry :3DD001: 3D* -286.229589370 Ry :3D 001: 3D -271.682174510 Ry :4S 001: 4S -109.592618301 Ry :4PP001: 4P* -97.331408916 Ry :4P 001: 4P -78.184254911 Ry :4DD001: 4D* -58.842948633 Ry :4D 001: 4D -55.348956215 Ry :5S 001: 5S -23.596903358 Ry :5PP001: 5P* -18.765809353 Ry :5P 001: 5P -14.112518839 Ry :4FF001: 4F* -29.906456714 Ry :4F 001: 4F -28.978846812 Ry :5DD001: 5D* -7.065572190 Ry :5D 001: 5D -6.371495835 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868478 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4495.818716 0.000000 8705645.033332 8710140.852048 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9819857 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0166333 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99862 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9877140 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0122860 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0059197 :DIS : CHARGE DISTANCE ( 0.0059197 for atom 1 spin 1) 0.0059197 :BIG check (qbig,qrms,qtot) 0.197D-02 0.419D-02 0.592D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.953202028231448E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37117 DISTAN 0.131D-02 % :CHARG: CLM CHARGE TOTAL 16.15351 DISTAN 0.464D-02 % :REDuction and DMIX in Broyd: 1.0882 0.2000 :INFO : Dynamic rescale 0.798D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Bounds 0.102D+00 0.200D+00 0.983D+01 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 7.976 RED 1.027 PRED 0.007 NEXT 0.010 :INFO : DMIXM and Projections 0.102D+00 0.102D-01 :DIRP : |BROYD|= 0.198D-03 |PRATT|= 0.462D-03 ANGLE= 123.9 DEGREES :DIRB : |BROYD|= 0.801D-03 |PRATT|= 0.480D-02 ANGLE= 141.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9877929 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0122071 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.73847926 ------- Pu.scf0 -------- --------- :ITE287:287. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59240E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9432510E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9432510E-04 :DEN : DENSITY INTEGRAL = -21881.27608467 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77918 -2.77918 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77381 -2.77918 -0.99463 v5,v5c,v5x -3.77381 -2.77918 -0.99463 :VZERY:v0,v0c,v0x -0.82247 0.00000 -0.82247 v5,v5c,v5x -0.82247 0.00000 -0.82247 :VZERX:v0,v0c,v0x -0.82247 0.00000 -0.82247 v5,v5c,v5x -0.82247 0.00000 -0.82247 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4354 E(BOTTOM)= -2.715 E(TOP)= -2.156 5 6 216 LOCAL ORBITAL :E1_0001: E( 1)= -0.3835 E(BOTTOM)= -1.074 E(TOP)= 0.307 4 5 197 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0138 E(BOTTOM)= 0.757 E(TOP)= 1.270 1 2 124 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.669 E(TOP)= -200.000 3 -1 91 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: -2.4128357 -0.3176855 -0.3176855 -0.3176855 0.5810135 :EIG00006: 0.9234079 1.0034758 1.0034758 1.0034758 1.1018397 :EIG00011: 1.1018397 1.1018397 1.1372478 1.1372478 1.1372478 :EIG00016: 1.4465855 1.4465855 1.9636679 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4128357 -2.4128357 -0.7427096 -0.7427096 -0.1054330 -0.1054330 -0.1054330 -0.1054330 0.5810135 0.5810135 0.9158787 0.9158787 0.9774194 0.9774194 0.9774194 0.9774194 1.0336223 1.0336223 1.0957907 1.0957907 1.1193981 1.1193981 1.1193981 1.1193981 1.1234766 1.1234766 1.1234766 1.1234766 1.1588708 1.1588708 1.4495452 1.4495452 1.4495452 1.4495452 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96663 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.018096 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1272 5.2880 0.7454 4.8536 0.0000 0.0000 0.0000 0.2769 0.4823 0.0000 0.0000 0.0000 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: 1.9629 -2.3838 5.1751 -0.4342 0.0156 -0.2703 0.0051 -0.3036 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: 0.1643 0.8082 0.1129 0.8804 0.7298 0.8697 4.8485 0.9829 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.202840565 :XSUM : SUM OF EIGENVALUES = -0.873817360 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.5746147163 Phidc= 114.575532775 Eimp-TrlogGimp= -42.4637719621 Tr(Sigma*G)/2-Phidc= -66.0009180585 = 22.7451996751 sum_i Sigma_oo(i)*n(i)/2= 55.8077482578 *n/2= 58.1062790047 :EORB -4.8509784286 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.333102675 Ry :2S 001: 2S -1688.521043603 Ry :2PP001: 2P* -1628.674631166 Ry :2P 001: 2P -1315.197246070 Ry :3S 001: 3S -428.260542346 Ry :3PP001: 3P* -401.172700420 Ry :3P 001: 3P -328.524807401 Ry :3DD001: 3D* -286.229648438 Ry :3D 001: 3D -271.682233976 Ry :4S 001: 4S -109.592681024 Ry :4PP001: 4P* -97.331471560 Ry :4P 001: 4P -78.184317799 Ry :4DD001: 4D* -58.843011499 Ry :4D 001: 4D -55.349019180 Ry :5S 001: 5S -23.596967280 Ry :5PP001: 5P* -18.765872751 Ry :5P 001: 5P -14.112580497 Ry :4FF001: 4F* -29.906520191 Ry :4F 001: 4F -28.978910326 Ry :5DD001: 5D* -7.065631037 Ry :5D 001: 5D -6.371553735 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868482 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4495.843460 0.000000 8705645.025302 8710140.868762 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9817843 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0167813 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99857 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9877929 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0122071 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0062885 :DIS : CHARGE DISTANCE ( 0.0062885 for atom 1 spin 1) 0.0062885 :BIG check (qbig,qrms,qtot) 0.210D-02 0.445D-02 0.629D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.225066842653595E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37116 DISTAN 0.140D-02 % :CHARG: CLM CHARGE TOTAL 16.15351 DISTAN 0.492D-02 % :REDuction and DMIX in Broyd: 1.0875 0.2000 :INFO : Dynamic rescale 0.811D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Bounds 0.962D-01 0.200D+00 0.994D+01 0.962D-01 :DIRM : MEMORY 8/8 RESCALE 8.107 RED 1.062 PRED 0.010 NEXT 0.010 :INFO : DMIXM and Projections 0.962D-01 0.101D-01 :DIRP : |BROYD|= 0.105D-03 |PRATT|= 0.472D-03 ANGLE= 74.7 DEGREES :DIRB : |BROYD|= 0.250D-03 |PRATT|= 0.480D-02 ANGLE= 95.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9877882 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0122118 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.73846425 ------- Pu.scf0 -------- --------- :ITE288:288. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59240E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9431048E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9431048E-04 :DEN : DENSITY INTEGRAL = -21881.27619237 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77919 -2.77919 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77382 -2.77919 -0.99463 v5,v5c,v5x -3.77382 -2.77919 -0.99463 :VZERY:v0,v0c,v0x -0.82247 0.00000 -0.82247 v5,v5c,v5x -0.82247 0.00000 -0.82247 :VZERX:v0,v0c,v0x -0.82247 0.00000 -0.82247 v5,v5c,v5x -0.82247 0.00000 -0.82247 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4354 E(BOTTOM)= -2.715 E(TOP)= -2.156 5 6 208 LOCAL ORBITAL :E1_0001: E( 1)= -0.3835 E(BOTTOM)= -1.074 E(TOP)= 0.307 4 5 196 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0138 E(BOTTOM)= 0.757 E(TOP)= 1.270 1 2 122 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.669 E(TOP)= -200.000 3 -1 93 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: -2.4128353 -0.3176850 -0.3176850 -0.3176850 0.5810147 :EIG00006: 0.9234090 1.0034762 1.0034762 1.0034762 1.1018402 :EIG00011: 1.1018402 1.1018402 1.1372486 1.1372486 1.1372486 :EIG00016: 1.4465858 1.4465858 1.9636697 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4128353 -2.4128353 -0.7427092 -0.7427092 -0.1054326 -0.1054326 -0.1054326 -0.1054326 0.5810147 0.5810147 0.9158798 0.9158798 0.9774199 0.9774199 0.9774199 0.9774199 1.0336227 1.0336227 1.0957912 1.0957912 1.1193986 1.1193986 1.1193986 1.1193986 1.1234774 1.1234774 1.1234774 1.1234774 1.1588716 1.1588716 1.4495455 1.4495455 1.4495455 1.4495455 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96663 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.018086 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1272 5.2880 0.7454 4.8536 0.0000 0.0000 0.0000 0.2769 0.4823 0.0000 0.0000 0.0000 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: 1.9629 -2.3838 5.1751 -0.4342 0.0156 -0.2703 0.0051 -0.3036 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: 0.1643 0.8082 0.1129 0.8804 0.7298 0.8697 4.8485 0.9829 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.202856604 :XSUM : SUM OF EIGENVALUES = -0.873796194 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.5746147163 Phidc= 114.575532775 Eimp-TrlogGimp= -42.4637719621 Tr(Sigma*G)/2-Phidc= -66.0009180585 = 22.7451996751 sum_i Sigma_oo(i)*n(i)/2= 55.8077482578 *n/2= 58.1062790047 :EORB -4.8509784286 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.333105859 Ry :2S 001: 2S -1688.521045179 Ry :2PP001: 2P* -1628.674633119 Ry :2P 001: 2P -1315.197247649 Ry :3S 001: 3S -428.260541518 Ry :3PP001: 3P* -401.172699806 Ry :3P 001: 3P -328.524806391 Ry :3DD001: 3D* -286.229647873 Ry :3D 001: 3D -271.682233283 Ry :4S 001: 4S -109.592678462 Ry :4PP001: 4P* -97.331469035 Ry :4P 001: 4P -78.184315221 Ry :4DD001: 4D* -58.843008955 Ry :4D 001: 4D -55.349016623 Ry :5S 001: 5S -23.596965434 Ry :5PP001: 5P* -18.765871039 Ry :5P 001: 5P -14.112579170 Ry :4FF001: 4F* -29.906517580 Ry :4F 001: 4F -28.978907702 Ry :5DD001: 5D* -7.065630017 Ry :5D 001: 5D -6.371552808 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868482 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4495.840853 0.000000 8705645.027339 8710140.868192 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9817755 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0167712 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99855 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9877882 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0122118 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0062841 :DIS : CHARGE DISTANCE ( 0.0062841 for atom 1 spin 1) 0.0062841 :BIG check (qbig,qrms,qtot) 0.209D-02 0.444D-02 0.628D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.204195207709512E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37117 DISTAN 0.139D-02 % :CHARG: CLM CHARGE TOTAL 16.15351 DISTAN 0.492D-02 % :REDuction and DMIX in Broyd: 1.0875 0.2000 :INFO : Dynamic rescale 0.822D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Bounds 0.962D-01 0.200D+00 0.862D+01 0.962D-01 :DIRM : MEMORY 8/8 RESCALE 8.216 RED 1.000 PRED 0.010 NEXT 0.012 :INFO : DMIXM and Projections 0.962D-01 0.116D-01 :DIRP : |BROYD|= 0.221D-03 |PRATT|= 0.476D-03 ANGLE= 91.0 DEGREES :DIRB : |BROYD|= 0.467D-03 |PRATT|= 0.480D-02 ANGLE= 61.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9877460 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0122540 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.73845758 ------- Pu.scf0 -------- --------- :ITE289:289. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59239E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9431255E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9431255E-04 :DEN : DENSITY INTEGRAL = -21881.27777878 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77916 -2.77916 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77379 -2.77916 -0.99463 v5,v5c,v5x -3.77379 -2.77916 -0.99463 :VZERY:v0,v0c,v0x -0.82246 0.00000 -0.82246 v5,v5c,v5x -0.82246 0.00000 -0.82246 :VZERX:v0,v0c,v0x -0.82246 0.00000 -0.82246 v5,v5c,v5x -0.82246 0.00000 -0.82246 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4354 E(BOTTOM)= -2.715 E(TOP)= -2.156 5 6 217 LOCAL ORBITAL :E1_0001: E( 1)= -0.3835 E(BOTTOM)= -1.074 E(TOP)= 0.307 4 5 199 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0138 E(BOTTOM)= 0.757 E(TOP)= 1.270 1 2 123 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.669 E(TOP)= -200.000 3 -1 91 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: -2.4128222 -0.3176760 -0.3176760 -0.3176760 0.5810116 :EIG00006: 0.9234192 1.0034891 1.0034891 1.0034891 1.1018568 :EIG00011: 1.1018568 1.1018568 1.1372486 1.1372486 1.1372486 :EIG00016: 1.4465875 1.4465875 1.9636710 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4128222 -2.4128222 -0.7426985 -0.7426985 -0.1054244 -0.1054244 -0.1054244 -0.1054244 0.5810116 0.5810116 0.9158904 0.9158904 0.9774334 0.9774334 0.9774334 0.9774334 1.0336352 1.0336352 1.0958074 1.0958074 1.1194148 1.1194148 1.1194148 1.1194148 1.1234776 1.1234776 1.1234776 1.1234776 1.1588714 1.1588714 1.4495471 1.4495471 1.4495471 1.4495471 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96663 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.018169 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1272 5.2880 0.7454 4.8536 0.0000 0.0000 0.0000 0.2769 0.4823 0.0000 0.0000 0.0000 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: 1.9629 -2.3838 5.1751 -0.4342 0.0156 -0.2703 0.0051 -0.3036 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: 0.1643 0.8082 0.1129 0.8804 0.7298 0.8697 4.8485 0.9829 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.202993416 :XSUM : SUM OF EIGENVALUES = -0.873662227 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.5746147163 Phidc= 114.575532775 Eimp-TrlogGimp= -42.4637719621 Tr(Sigma*G)/2-Phidc= -66.0009180585 = 22.7451996751 sum_i Sigma_oo(i)*n(i)/2= 55.8077482578 *n/2= 58.1062790047 :EORB -4.8509784286 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.333089235 Ry :2S 001: 2S -1688.521028518 Ry :2PP001: 2P* -1628.674616481 Ry :2P 001: 2P -1315.197230983 Ry :3S 001: 3S -428.260524548 Ry :3PP001: 3P* -401.172682849 Ry :3P 001: 3P -328.524789394 Ry :3DD001: 3D* -286.229630926 Ry :3D 001: 3D -271.682216319 Ry :4S 001: 4S -109.592660381 Ry :4PP001: 4P* -97.331450963 Ry :4P 001: 4P -78.184296712 Ry :4DD001: 4D* -58.842990490 Ry :4D 001: 4D -55.348998028 Ry :5S 001: 5S -23.596943974 Ry :5PP001: 5P* -18.765849523 Ry :5P 001: 5P -14.112557556 Ry :4FF001: 4F* -29.906499163 Ry :4F 001: 4F -28.978889229 Ry :5DD001: 5D* -7.065608821 Ry :5D 001: 5D -6.371531770 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868480 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4495.840450 0.000000 8705645.030825 8710140.871275 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9818552 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0168539 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99871 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9877460 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0122540 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0062966 :DIS : CHARGE DISTANCE ( 0.0062966 for atom 1 spin 1) 0.0062966 :BIG check (qbig,qrms,qtot) 0.210D-02 0.445D-02 0.630D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.182822693161616E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37115 DISTAN 0.139D-02 % :CHARG: CLM CHARGE TOTAL 16.15351 DISTAN 0.492D-02 % :REDuction and DMIX in Broyd: 1.0875 0.2000 :INFO : Dynamic rescale 0.837D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Bounds 0.962D-01 0.200D+00 0.664D+01 0.962D-01 :DIRM : MEMORY 8/8 RESCALE 8.370 RED 1.000 PRED 0.012 NEXT 0.015 :INFO : DMIXM and Projections 0.962D-01 0.151D-01 :DIRP : |BROYD|= 0.265D-03 |PRATT|= 0.483D-03 ANGLE= 116.1 DEGREES :DIRB : |BROYD|= 0.961D-03 |PRATT|= 0.480D-02 ANGLE= 141.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9878777 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0121223 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.73846178 ------- Pu.scf0 -------- --------- :ITE290:290. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59241E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9434988E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9434988E-04 :DEN : DENSITY INTEGRAL = -21881.27172454 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77924 -2.77924 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77388 -2.77924 -0.99464 v5,v5c,v5x -3.77388 -2.77924 -0.99464 :VZERY:v0,v0c,v0x -0.82247 0.00000 -0.82247 v5,v5c,v5x -0.82247 0.00000 -0.82247 :VZERX:v0,v0c,v0x -0.82247 0.00000 -0.82247 v5,v5c,v5x -0.82247 0.00000 -0.82247 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4354 E(BOTTOM)= -2.715 E(TOP)= -2.156 5 6 215 LOCAL ORBITAL :E1_0001: E( 1)= -0.3835 E(BOTTOM)= -1.074 E(TOP)= 0.307 4 5 200 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0137 E(BOTTOM)= 0.757 E(TOP)= 1.270 1 2 128 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.669 E(TOP)= -200.000 3 -1 91 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: -2.4128639 -0.3177040 -0.3177040 -0.3177040 0.5810220 :EIG00006: 0.9233831 1.0034466 1.0034466 1.0034466 1.1018029 :EIG00011: 1.1018029 1.1018029 1.1372499 1.1372499 1.1372499 :EIG00016: 1.4465847 1.4465847 1.9636633 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4128639 -2.4128639 -0.7427319 -0.7427319 -0.1054497 -0.1054497 -0.1054496 -0.1054496 0.5810220 0.5810220 0.9158530 0.9158530 0.9773887 0.9773887 0.9773887 0.9773887 1.0335941 1.0335941 1.0957547 1.0957547 1.1193623 1.1193623 1.1193623 1.1193623 1.1234784 1.1234784 1.1234784 1.1234784 1.1588732 1.1588732 1.4495445 1.4495445 1.4495445 1.4495445 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96660 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.018477 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1272 5.2880 0.7453 4.8541 0.0000 0.0000 0.0000 0.2769 0.4823 0.0000 0.0000 0.0000 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: 1.9629 -2.3838 5.1751 -0.4343 0.0156 -0.2703 0.0051 -0.3036 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: 0.1643 0.8082 0.1129 0.8804 0.7297 0.8697 4.8489 0.9829 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.202564190 :XSUM : SUM OF EIGENVALUES = -0.874063001 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.5746147163 Phidc= 114.575532775 Eimp-TrlogGimp= -42.4637719621 Tr(Sigma*G)/2-Phidc= -66.0009180585 = 22.7451996751 sum_i Sigma_oo(i)*n(i)/2= 55.8077482578 *n/2= 58.1062790047 :EORB -4.8509784286 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.333139154 Ry :2S 001: 2S -1688.521084771 Ry :2PP001: 2P* -1628.674671127 Ry :2P 001: 2P -1315.197287240 Ry :3S 001: 3S -428.260591815 Ry :3PP001: 3P* -401.172749225 Ry :3P 001: 3P -328.524857434 Ry :3DD001: 3D* -286.229697032 Ry :3D 001: 3D -271.682282994 Ry :4S 001: 4S -109.592736825 Ry :4PP001: 4P* -97.331527240 Ry :4P 001: 4P -78.184374245 Ry :4DD001: 4D* -58.843067762 Ry :4D 001: 4D -55.349075658 Ry :5S 001: 5S -23.597024751 Ry :5PP001: 5P* -18.765929727 Ry :5P 001: 5P -14.112635822 Ry :4FF001: 4F* -29.906576639 Ry :4F 001: 4F -28.978966877 Ry :5DD001: 5D* -7.065683737 Ry :5D 001: 5D -6.371605548 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868486 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4495.858607 0.000000 8705645.015570 8710140.874177 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9815695 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0171619 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99873 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9878777 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0121223 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0068025 :DIS : CHARGE DISTANCE ( 0.0068025 for atom 1 spin 1) 0.0068025 :BIG check (qbig,qrms,qtot) 0.227D-02 0.481D-02 0.680D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.581265916273456E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37123 DISTAN 0.151D-02 % :CHARG: CLM CHARGE TOTAL 16.15351 DISTAN 0.533D-02 % :REDuction and DMIX in Broyd: 1.0865 0.2000 :INFO : Dynamic rescale 0.849D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Bounds 0.888D-01 0.200D+00 0.104D+02 0.888D-01 :DIRM : MEMORY 8/8 RESCALE 8.491 RED 1.083 PRED 0.015 NEXT 0.010 :INFO : DMIXM and Projections 0.888D-01 0.961D-02 :DIRP : |BROYD|= 0.920D-03 |PRATT|= 0.491D-03 ANGLE= 31.1 DEGREES :DIRB : |BROYD|= 0.558D-02 |PRATT|= 0.480D-02 ANGLE= 28.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9872328 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0127672 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.73844119 ------- Pu.scf0 -------- --------- :ITE291:291. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59234E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9412432E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9412432E-04 :DEN : DENSITY INTEGRAL = -21881.31146210 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77887 -2.77887 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77350 -2.77887 -0.99463 v5,v5c,v5x -3.77350 -2.77887 -0.99463 :VZERY:v0,v0c,v0x -0.82243 0.00000 -0.82243 v5,v5c,v5x -0.82243 0.00000 -0.82243 :VZERX:v0,v0c,v0x -0.82243 0.00000 -0.82243 v5,v5c,v5x -0.82243 0.00000 -0.82243 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4351 E(BOTTOM)= -2.715 E(TOP)= -2.155 5 6 205 LOCAL ORBITAL :E1_0001: E( 1)= -0.3833 E(BOTTOM)= -1.074 E(TOP)= 0.307 4 5 202 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0140 E(BOTTOM)= 0.757 E(TOP)= 1.271 1 2 120 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.669 E(TOP)= -200.000 3 -1 91 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: -2.4126078 -0.3175264 -0.3175264 -0.3175264 0.5809911 :EIG00006: 0.9236072 1.0037138 1.0037138 1.0037138 1.1021320 :EIG00011: 1.1021320 1.1021320 1.1372632 1.1372632 1.1372632 :EIG00016: 1.4466233 1.4466233 1.9637320 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4126078 -2.4126078 -0.7425235 -0.7425235 -0.1052876 -0.1052876 -0.1052876 -0.1052876 0.5809911 0.5809911 0.9160848 0.9160848 0.9776679 0.9776679 0.9776679 0.9776679 1.0338533 1.0338533 1.0960766 1.0960766 1.1196831 1.1196831 1.1196831 1.1196831 1.1234940 1.1234940 1.1234940 1.1234940 1.1588837 1.1588837 1.4495822 1.4495822 1.4495822 1.4495822 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96679 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.016857 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1272 5.2880 0.7459 4.8518 0.0000 0.0000 0.0000 0.2771 0.4827 0.0000 0.0000 0.0000 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: 1.9629 -2.3835 5.1750 -0.4341 0.0156 -0.2702 0.0051 -0.3035 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: 0.1643 0.8082 0.1131 0.8805 0.7304 0.8698 4.8467 0.9831 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.205346725 :XSUM : SUM OF EIGENVALUES = -0.871406719 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.5746147163 Phidc= 114.575532775 Eimp-TrlogGimp= -42.4637719621 Tr(Sigma*G)/2-Phidc= -66.0009180585 = 22.7451996751 sum_i Sigma_oo(i)*n(i)/2= 55.8077482578 *n/2= 58.1062790047 :EORB -4.8509784286 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.332766176 Ry :2S 001: 2S -1688.520670668 Ry :2PP001: 2P* -1628.674267307 Ry :2P 001: 2P -1315.196873227 Ry :3S 001: 3S -428.260118615 Ry :3PP001: 3P* -401.172280198 Ry :3P 001: 3P -328.524381740 Ry :3DD001: 3D* -286.229229081 Ry :3D 001: 3D -271.681812415 Ry :4S 001: 4S -109.592243548 Ry :4PP001: 4P* -97.331034496 Ry :4P 001: 4P -78.183879616 Ry :4DD001: 4D* -58.842573440 Ry :4D 001: 4D -55.348580645 Ry :5S 001: 5S -23.596527108 Ry :5PP001: 5P* -18.765436120 Ry :5P 001: 5P -14.112155794 Ry :4FF001: 4F* -29.906078596 Ry :4F 001: 4F -28.978468583 Ry :5DD001: 5D* -7.065225569 Ry :5D 001: 5D -6.371154781 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868453 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4495.730606 0.000000 8705645.064263 8710140.794870 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9831639 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0155415 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99871 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9872328 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0127672 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0038688 :DIS : CHARGE DISTANCE ( 0.0038688 for atom 1 spin 1) 0.0038688 :BIG check (qbig,qrms,qtot) 0.129D-02 0.274D-02 0.387D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.715684230138053E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37104 DISTAN 0.824D-03 % :CHARG: CLM CHARGE TOTAL 16.15352 DISTAN 0.301D-02 % :REDuction and DMIX in Broyd: 1.0923 0.2000 :INFO : Dynamic rescale 0.910D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Bounds 0.157D+00 0.200D+00 0.205D+01 0.157D+00 :DIRM : MEMORY 8/8 RESCALE 9.104 RED 0.564 PRED 0.010 NEXT 0.049 :INFO : DMIXM and Projections 0.157D+00 0.487D-01 :DIRP : |BROYD|= 0.121D-02 |PRATT|= 0.511D-03 ANGLE= 30.8 DEGREES :DIRB : |BROYD|= 0.731D-02 |PRATT|= 0.481D-02 ANGLE= 27.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.157 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9864105 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0135895 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.73856343 ------- Pu.scf0 -------- --------- :ITE292:292. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59225E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9383468E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9383468E-04 :DEN : DENSITY INTEGRAL = -21881.36503052 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77841 -2.77841 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77302 -2.77841 -0.99461 v5,v5c,v5x -3.77302 -2.77841 -0.99461 :VZERY:v0,v0c,v0x -0.82238 0.00000 -0.82238 v5,v5c,v5x -0.82238 0.00000 -0.82238 :VZERX:v0,v0c,v0x -0.82238 0.00000 -0.82238 v5,v5c,v5x -0.82238 0.00000 -0.82238 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4348 E(BOTTOM)= -2.715 E(TOP)= -2.155 5 6 204 LOCAL ORBITAL :E1_0001: E( 1)= -0.3831 E(BOTTOM)= -1.074 E(TOP)= 0.308 4 5 198 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0145 E(BOTTOM)= 0.758 E(TOP)= 1.271 1 2 123 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.670 E(TOP)= -200.000 3 -1 93 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: -2.4122695 -0.3172905 -0.3172905 -0.3172905 0.5809569 :EIG00006: 0.9239038 1.0040675 1.0040675 1.0040675 1.1025665 :EIG00011: 1.1025665 1.1025665 1.1372857 1.1372857 1.1372857 :EIG00016: 1.4466789 1.4466789 1.9638274 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4122695 -2.4122695 -0.7422475 -0.7422475 -0.1050721 -0.1050721 -0.1050721 -0.1050721 0.5809569 0.5809569 0.9163915 0.9163915 0.9780373 0.9780373 0.9780373 0.9780373 1.0341966 1.0341966 1.0965016 1.0965016 1.1201068 1.1201068 1.1201068 1.1201068 1.1235196 1.1235196 1.1235196 1.1235196 1.1589025 1.1589025 1.4496366 1.4496366 1.4496366 1.4496366 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96705 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.014729 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1273 5.2880 0.7468 4.8489 0.0000 0.0000 0.0000 0.2774 0.4833 0.0000 0.0000 0.0000 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: 1.9629 -2.3832 5.1747 -0.4339 0.0156 -0.2700 0.0051 -0.3033 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: 0.1644 0.8083 0.1132 0.8807 0.7312 0.8699 4.8437 0.9835 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.209046075 :XSUM : SUM OF EIGENVALUES = -0.867868828 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.5746147163 Phidc= 114.575532775 Eimp-TrlogGimp= -42.4637719621 Tr(Sigma*G)/2-Phidc= -66.0009180585 = 22.7451996751 sum_i Sigma_oo(i)*n(i)/2= 55.8077482578 *n/2= 58.1062790047 :EORB -4.8509784286 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.332235851 Ry :2S 001: 2S -1688.520089651 Ry :2PP001: 2P* -1628.673698884 Ry :2P 001: 2P -1315.196292340 Ry :3S 001: 3S -428.259469117 Ry :3PP001: 3P* -401.171635260 Ry :3P 001: 3P -328.523730054 Ry :3DD001: 3D* -286.228585232 Ry :3D 001: 3D -271.681165700 Ry :4S 001: 4S -109.591582566 Ry :4PP001: 4P* -97.330373988 Ry :4P 001: 4P -78.183218724 Ry :4DD001: 4D* -58.841912493 Ry :4D 001: 4D -55.347919351 Ry :5S 001: 5S -23.595869403 Ry :5PP001: 5P* -18.764783896 Ry :5P 001: 5P -14.111522068 Ry :4FF001: 4F* -29.905412338 Ry :4F 001: 4F -28.977802294 Ry :5DD001: 5D* -7.064620995 Ry :5D 001: 5D -6.370560082 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868411 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4495.558559 0.000000 8705645.104538 8710140.663097 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9852527 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0134134 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99867 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9864105 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0135895 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001969 :DIS : CHARGE DISTANCE ( 0.0001969 for atom 1 spin 1) 0.0001969 :BIG check (qbig,qrms,qtot) 0.656D-04 0.139D-03 0.197D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.064590665842757E-011 1 :PLANE: INTERSTITIAL TOTAL 3.37083 DISTAN 0.164D-03 % :CHARG: CLM CHARGE TOTAL 16.15353 DISTAN 0.141D-03 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.784D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Bounds 0.315D+00 0.200D+00 0.115D+00 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 7.842 RED 0.050 PRED 0.049 NEXT 0.872 :INFO : DMIXM and Projections 0.115D+00 0.872D+00 :DIRP : |BROYD|= 0.111D-03 |PRATT|= 0.639D-04 ANGLE= 26.6 DEGREES :DIRB : |BROYD|= 0.234D-03 |PRATT|= 0.175D-03 ANGLE= 37.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9864292 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0135708 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.73873091 ------- Pu.scf0 -------- --------- :ITE293:293. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59226E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9383395E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9383395E-04 :DEN : DENSITY INTEGRAL = -21881.36532584 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77843 -2.77843 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77305 -2.77843 -0.99461 v5,v5c,v5x -3.77305 -2.77843 -0.99461 :VZERY:v0,v0c,v0x -0.82239 0.00000 -0.82239 v5,v5c,v5x -0.82239 0.00000 -0.82239 :VZERX:v0,v0c,v0x -0.82239 0.00000 -0.82239 v5,v5c,v5x -0.82239 0.00000 -0.82239 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4348 E(BOTTOM)= -2.715 E(TOP)= -2.155 5 6 206 LOCAL ORBITAL :E1_0001: E( 1)= -0.3831 E(BOTTOM)= -1.074 E(TOP)= 0.308 4 5 200 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0145 E(BOTTOM)= 0.758 E(TOP)= 1.271 1 2 121 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.670 E(TOP)= -200.000 3 -1 90 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: -2.4122703 -0.3172902 -0.3172902 -0.3172902 0.5809609 :EIG00006: 0.9239039 1.0040671 1.0040671 1.0040671 1.1025653 :EIG00011: 1.1025653 1.1025653 1.1372887 1.1372887 1.1372887 :EIG00016: 1.4466815 1.4466815 1.9638301 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4122703 -2.4122703 -0.7422477 -0.7422477 -0.1050716 -0.1050716 -0.1050716 -0.1050716 0.5809609 0.5809609 0.9163915 0.9163915 0.9780367 0.9780367 0.9780367 0.9780367 1.0341963 1.0341963 1.0965004 1.0965004 1.1201056 1.1201056 1.1201056 1.1201056 1.1235225 1.1235225 1.1235225 1.1235225 1.1589055 1.1589055 1.4496392 1.4496392 1.4496392 1.4496392 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96605 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.020576 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1271 5.2875 0.7432 4.8590 0.0000 0.0000 0.0000 0.2763 0.4807 0.0000 0.0000 0.0000 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: 1.9629 -2.3832 5.1747 -0.4339 0.0156 -0.2700 0.0051 -0.3033 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: 0.1642 0.8082 0.1127 0.8804 0.7276 0.8696 4.8538 0.9832 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.209239886 :XSUM : SUM OF EIGENVALUES = -0.855852883 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.5312810753 Phidc= 114.721253168 Eimp-TrlogGimp= -42.7632174562 Tr(Sigma*G)/2-Phidc= -66.1899720928 = 22.7369981468 sum_i Sigma_oo(i)*n(i)/2= 55.7549715924 *n/2= 58.1592014351 :EORB -4.86487364504 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.332222181 Ry :2S 001: 2S -1688.520076976 Ry :2PP001: 2P* -1628.673685904 Ry :2P 001: 2P -1315.196279675 Ry :3S 001: 3S -428.259460326 Ry :3PP001: 3P* -401.171626058 Ry :3P 001: 3P -328.523721782 Ry :3DD001: 3D* -286.228575865 Ry :3D 001: 3D -271.681156598 Ry :4S 001: 4S -109.591580993 Ry :4PP001: 4P* -97.330372306 Ry :4P 001: 4P -78.183218037 Ry :4DD001: 4D* -58.841911568 Ry :4D 001: 4D -55.347918687 Ry :5S 001: 5S -23.595871368 Ry :5PP001: 5P* -18.764785883 Ry :5P 001: 5P -14.111524151 Ry :4FF001: 4F* -29.905411137 Ry :4F 001: 4F -28.977801235 Ry :5DD001: 5D* -7.064623058 Ry :5D 001: 5D -6.370562142 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868411 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4495.240911 0.000000 8705645.094686 8710140.335597 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9794400 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0192602 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99870 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9864292 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0135708 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0082097 :DIS : CHARGE DISTANCE ( 0.0082097 for atom 1 spin 1) 0.0082097 :BIG check (qbig,qrms,qtot) 0.274D-02 0.581D-02 0.821D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.785675474471843E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37085 DISTAN 0.183D-02 % :CHARG: CLM CHARGE TOTAL 16.15353 DISTAN 0.639D-02 % :REDuction and DMIX in Broyd: 1.0837 0.2000 :INFO : Dynamic rescale 0.784D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Bounds 0.574D-01 0.200D+00 0.494D+01 0.574D-01 :DIRM : MEMORY 8/8 RESCALE 7.839 RED 9.999 PRED 0.872 NEXT 0.020 :INFO : DMIXM and Projections 0.574D-01 0.202D-01 :DIRP : |BROYD|= 0.159D-03 |PRATT|= 0.355D-03 ANGLE= 52.7 DEGREES :DIRB : |BROYD|= 0.512D-03 |PRATT|= 0.372D-02 ANGLE= 41.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9863749 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0136251 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.75244140 ------- Pu.scf0 -------- --------- :ITE294:294. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59225E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9382097E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9382097E-04 :DEN : DENSITY INTEGRAL = -21881.36769693 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77840 -2.77840 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77301 -2.77840 -0.99462 v5,v5c,v5x -3.77301 -2.77840 -0.99462 :VZERY:v0,v0c,v0x -0.82238 0.00000 -0.82238 v5,v5c,v5x -0.82238 0.00000 -0.82238 :VZERX:v0,v0c,v0x -0.82238 0.00000 -0.82238 v5,v5c,v5x -0.82238 0.00000 -0.82238 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4348 E(BOTTOM)= -2.715 E(TOP)= -2.155 5 6 208 LOCAL ORBITAL :E1_0001: E( 1)= -0.3831 E(BOTTOM)= -1.074 E(TOP)= 0.308 4 5 196 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0145 E(BOTTOM)= 0.758 E(TOP)= 1.271 1 2 122 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.670 E(TOP)= -200.000 3 -1 93 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: -2.4122511 -0.3172771 -0.3172771 -0.3172771 0.5809577 :EIG00006: 0.9239195 1.0040870 1.0040870 1.0040870 1.1025897 :EIG00011: 1.1025897 1.1025897 1.1372885 1.1372885 1.1372885 :EIG00016: 1.4466837 1.4466837 1.9638338 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4122511 -2.4122511 -0.7422322 -0.7422322 -0.1050597 -0.1050597 -0.1050597 -0.1050597 0.5809577 0.5809577 0.9164077 0.9164077 0.9780575 0.9780575 0.9780575 0.9780575 1.0342156 1.0342156 1.0965243 1.0965243 1.1201295 1.1201295 1.1201295 1.1201295 1.1235225 1.1235225 1.1235225 1.1235225 1.1589052 1.1589052 1.4496414 1.4496414 1.4496414 1.4496414 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96606 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.020277 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1271 5.2874 0.7433 4.8587 0.0000 0.0000 0.0000 0.2763 0.4807 0.0000 0.0000 0.0000 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: 1.9629 -2.3832 5.1747 -0.4339 0.0156 -0.2700 0.0051 -0.3033 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: 0.1642 0.8082 0.1127 0.8804 0.7277 0.8696 4.8535 0.9832 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.209438373 :XSUM : SUM OF EIGENVALUES = -0.855645256 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.5312810753 Phidc= 114.721253168 Eimp-TrlogGimp= -42.7632174562 Tr(Sigma*G)/2-Phidc= -66.1899720928 = 22.7369981468 sum_i Sigma_oo(i)*n(i)/2= 55.7549715924 *n/2= 58.1592014351 :EORB -4.86487364504 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.332211981 Ry :2S 001: 2S -1688.520061941 Ry :2PP001: 2P* -1628.673672119 Ry :2P 001: 2P -1315.196264649 Ry :3S 001: 3S -428.259436855 Ry :3PP001: 3P* -401.171603274 Ry :3P 001: 3P -328.523697727 Ry :3DD001: 3D* -286.228553287 Ry :3D 001: 3D -271.681133585 Ry :4S 001: 4S -109.591550689 Ry :4PP001: 4P* -97.330342123 Ry :4P 001: 4P -78.183186917 Ry :4DD001: 4D* -58.841880621 Ry :4D 001: 4D -55.347887463 Ry :5S 001: 5S -23.595836095 Ry :5PP001: 5P* -18.764750756 Ry :5P 001: 5P -14.111489514 Ry :4FF001: 4F* -29.905379958 Ry :4F 001: 4F -28.977769920 Ry :5DD001: 5D* -7.064589712 Ry :5D 001: 5D -6.370529233 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868408 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4495.234234 0.000000 8705645.108803 8710140.343037 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9795780 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0189608 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99854 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9863749 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0136251 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0078646 :DIS : CHARGE DISTANCE ( 0.0078646 for atom 1 spin 1) 0.0078646 :BIG check (qbig,qrms,qtot) 0.262D-02 0.556D-02 0.786D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.555463713387234E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37084 DISTAN 0.177D-02 % :CHARG: CLM CHARGE TOTAL 16.15353 DISTAN 0.612D-02 % :REDuction and DMIX in Broyd: 1.0844 0.2000 :INFO : Dynamic rescale 0.783D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Bounds 0.600D-01 0.200D+00 0.564D+01 0.600D-01 :DIRM : MEMORY 8/8 RESCALE 7.830 RED 0.957 PRED 0.020 NEXT 0.018 :INFO : DMIXM and Projections 0.600D-01 0.177D-01 :DIRP : |BROYD|= 0.381D-03 |PRATT|= 0.359D-03 ANGLE= 122.4 DEGREES :DIRB : |BROYD|= 0.893D-03 |PRATT|= 0.372D-02 ANGLE= 128.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9864190 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0135810 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.75245437 ------- Pu.scf0 -------- --------- :ITE295:295. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59225E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9383108E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9383108E-04 :DEN : DENSITY INTEGRAL = -21881.36452425 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77841 -2.77841 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77302 -2.77841 -0.99460 v5,v5c,v5x -3.77302 -2.77841 -0.99460 :VZERY:v0,v0c,v0x -0.82238 0.00000 -0.82238 v5,v5c,v5x -0.82238 0.00000 -0.82238 :VZERX:v0,v0c,v0x -0.82238 0.00000 -0.82238 v5,v5c,v5x -0.82238 0.00000 -0.82238 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4348 E(BOTTOM)= -2.715 E(TOP)= -2.155 5 6 201 LOCAL ORBITAL :E1_0001: E( 1)= -0.3831 E(BOTTOM)= -1.074 E(TOP)= 0.308 4 5 197 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0145 E(BOTTOM)= 0.758 E(TOP)= 1.271 1 2 123 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.670 E(TOP)= -200.000 3 -1 94 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: -2.4122765 -0.3172961 -0.3172961 -0.3172961 0.5809541 :EIG00006: 0.9238992 1.0040600 1.0040600 1.0040600 1.1025582 :EIG00011: 1.1025582 1.1025582 1.1372834 1.1372834 1.1372834 :EIG00016: 1.4466753 1.4466753 1.9638246 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4122765 -2.4122765 -0.7422536 -0.7422536 -0.1050774 -0.1050774 -0.1050774 -0.1050774 0.5809541 0.5809541 0.9163867 0.9163867 0.9780296 0.9780296 0.9780296 0.9780296 1.0341892 1.0341892 1.0964934 1.0964934 1.1200986 1.1200986 1.1200986 1.1200986 1.1235172 1.1235172 1.1235172 1.1235172 1.1589003 1.1589003 1.4496330 1.4496330 1.4496330 1.4496330 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96604 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.020387 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1271 5.2874 0.7432 4.8588 0.0000 0.0000 0.0000 0.2763 0.4807 0.0000 0.0000 0.0000 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: 1.9629 -2.3832 5.1747 -0.4339 0.0156 -0.2700 0.0051 -0.3033 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: 0.1642 0.8082 0.1127 0.8804 0.7276 0.8696 4.8537 0.9832 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.209136735 :XSUM : SUM OF EIGENVALUES = -0.855941078 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.5312810753 Phidc= 114.721253168 Eimp-TrlogGimp= -42.7632174562 Tr(Sigma*G)/2-Phidc= -66.1899720928 = 22.7369981468 sum_i Sigma_oo(i)*n(i)/2= 55.7549715924 *n/2= 58.1592014351 :EORB -4.86487364504 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.332232646 Ry :2S 001: 2S -1688.520089008 Ry :2PP001: 2P* -1628.673697572 Ry :2P 001: 2P -1315.196291680 Ry :3S 001: 3S -428.259472516 Ry :3PP001: 3P* -401.171638349 Ry :3P 001: 3P -328.523733672 Ry :3DD001: 3D* -286.228588236 Ry :3D 001: 3D -271.681168898 Ry :4S 001: 4S -109.591588324 Ry :4PP001: 4P* -97.330379702 Ry :4P 001: 4P -78.183224798 Ry :4DD001: 4D* -58.841918534 Ry :4D 001: 4D -55.347925513 Ry :5S 001: 5S -23.595878733 Ry :5PP001: 5P* -18.764793314 Ry :5P 001: 5P -14.111531769 Ry :4FF001: 4F* -29.905418618 Ry :4F 001: 4F -28.977808631 Ry :5DD001: 5D* -7.064630626 Ry :5D 001: 5D -6.370569686 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868411 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4495.248520 0.000000 8705645.096620 8710140.345139 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9794561 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0190716 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99853 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9864190 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0135810 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0081023 :DIS : CHARGE DISTANCE ( 0.0081023 for atom 1 spin 1) 0.0081023 :BIG check (qbig,qrms,qtot) 0.270D-02 0.573D-02 0.810D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.964949766747387E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37078 DISTAN 0.187D-02 % :CHARG: CLM CHARGE TOTAL 16.15353 DISTAN 0.630D-02 % :REDuction and DMIX in Broyd: 1.0839 0.2000 :INFO : Dynamic rescale 0.781D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Bounds 0.581D-01 0.200D+00 0.569D+01 0.581D-01 :DIRM : MEMORY 8/8 RESCALE 7.814 RED 1.031 PRED 0.018 NEXT 0.018 :INFO : DMIXM and Projections 0.581D-01 0.176D-01 :DIRP : |BROYD|= 0.126D-03 |PRATT|= 0.367D-03 ANGLE= 138.2 DEGREES :DIRB : |BROYD|= 0.491D-03 |PRATT|= 0.372D-02 ANGLE= 141.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9864638 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0135362 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.75244409 ------- Pu.scf0 -------- --------- :ITE296:296. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59226E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9384053E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9384053E-04 :DEN : DENSITY INTEGRAL = -21881.36198505 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77844 -2.77844 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77304 -2.77844 -0.99460 v5,v5c,v5x -3.77304 -2.77844 -0.99460 :VZERY:v0,v0c,v0x -0.82239 0.00000 -0.82239 v5,v5c,v5x -0.82239 0.00000 -0.82239 :VZERX:v0,v0c,v0x -0.82239 0.00000 -0.82239 v5,v5c,v5x -0.82239 0.00000 -0.82239 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4348 E(BOTTOM)= -2.715 E(TOP)= -2.155 5 6 214 LOCAL ORBITAL :E1_0001: E( 1)= -0.3831 E(BOTTOM)= -1.074 E(TOP)= 0.308 4 5 198 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0144 E(BOTTOM)= 0.758 E(TOP)= 1.271 1 2 118 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.670 E(TOP)= -200.000 3 -1 90 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: -2.4122955 -0.3173096 -0.3173096 -0.3173096 0.5809548 :EIG00006: 0.9238835 1.0040400 1.0040400 1.0040400 1.1025340 :EIG00011: 1.1025340 1.1025340 1.1372816 1.1372816 1.1372816 :EIG00016: 1.4466713 1.4466713 1.9638194 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4122955 -2.4122955 -0.7422694 -0.7422694 -0.1050899 -0.1050899 -0.1050898 -0.1050898 0.5809548 0.5809548 0.9163704 0.9163704 0.9780088 0.9780088 0.9780088 0.9780088 1.0341698 1.0341698 1.0964698 1.0964698 1.1200750 1.1200750 1.1200750 1.1200750 1.1235153 1.1235153 1.1235153 1.1235153 1.1588987 1.1588987 1.4496291 1.4496291 1.4496291 1.4496291 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96603 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.020657 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1271 5.2875 0.7432 4.8591 0.0000 0.0000 0.0000 0.2763 0.4807 0.0000 0.0000 0.0000 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: 1.9629 -2.3832 5.1748 -0.4339 0.0156 -0.2700 0.0051 -0.3033 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: 0.1642 0.8081 0.1127 0.8804 0.7276 0.8696 4.8540 0.9832 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.208920682 :XSUM : SUM OF EIGENVALUES = -0.856158114 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.5312810753 Phidc= 114.721253168 Eimp-TrlogGimp= -42.7632174562 Tr(Sigma*G)/2-Phidc= -66.1899720928 = 22.7369981468 sum_i Sigma_oo(i)*n(i)/2= 55.7549715924 *n/2= 58.1592014351 :EORB -4.86487364504 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.332250804 Ry :2S 001: 2S -1688.520111076 Ry :2PP001: 2P* -1628.673718646 Ry :2P 001: 2P -1315.196313734 Ry :3S 001: 3S -428.259500499 Ry :3PP001: 3P* -401.171665892 Ry :3P 001: 3P -328.523761957 Ry :3DD001: 3D* -286.228615664 Ry :3D 001: 3D -271.681196603 Ry :4S 001: 4S -109.591619468 Ry :4PP001: 4P* -97.330410782 Ry :4P 001: 4P -78.183256342 Ry :4DD001: 4D* -58.841950021 Ry :4D 001: 4D -55.347957151 Ry :5S 001: 5S -23.595913152 Ry :5PP001: 5P* -18.764827582 Ry :5P 001: 5P -14.111565514 Ry :4FF001: 4F* -29.905450422 Ry :4F 001: 4F -28.977840503 Ry :5DD001: 5D* -7.064663112 Ry :5D 001: 5D -6.370601743 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868413 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4495.259747 0.000000 8705645.088033 8710140.347780 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9793439 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0193407 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99868 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9864638 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0135362 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0084116 :DIS : CHARGE DISTANCE ( 0.0084116 for atom 1 spin 1) 0.0084116 :BIG check (qbig,qrms,qtot) 0.280D-02 0.595D-02 0.841D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.139198453640209E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37078 DISTAN 0.191D-02 % :CHARG: CLM CHARGE TOTAL 16.15353 DISTAN 0.655D-02 % :REDuction and DMIX in Broyd: 1.0833 0.2000 :INFO : Dynamic rescale 0.781D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Bounds 0.560D-01 0.200D+00 0.583D+01 0.560D-01 :DIRM : MEMORY 8/8 RESCALE 7.807 RED 1.039 PRED 0.018 NEXT 0.017 :INFO : DMIXM and Projections 0.560D-01 0.171D-01 :DIRP : |BROYD|= 0.187D-04 |PRATT|= 0.361D-03 ANGLE= 62.1 DEGREES :DIRB : |BROYD|= 0.478D-04 |PRATT|= 0.372D-02 ANGLE= 95.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9864601 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0135399 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.75243873 ------- Pu.scf0 -------- --------- :ITE297:297. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59226E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9383810E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9383810E-04 :DEN : DENSITY INTEGRAL = -21881.36190682 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77844 -2.77844 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77304 -2.77844 -0.99460 v5,v5c,v5x -3.77304 -2.77844 -0.99460 :VZERY:v0,v0c,v0x -0.82239 0.00000 -0.82239 v5,v5c,v5x -0.82239 0.00000 -0.82239 :VZERX:v0,v0c,v0x -0.82239 0.00000 -0.82239 v5,v5c,v5x -0.82239 0.00000 -0.82239 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4348 E(BOTTOM)= -2.715 E(TOP)= -2.155 5 6 210 LOCAL ORBITAL :E1_0001: E( 1)= -0.3831 E(BOTTOM)= -1.074 E(TOP)= 0.308 4 5 196 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0144 E(BOTTOM)= 0.758 E(TOP)= 1.271 1 2 119 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.670 E(TOP)= -200.000 3 -1 92 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: -2.4122954 -0.3173096 -0.3173096 -0.3173096 0.5809545 :EIG00006: 0.9238835 1.0040401 1.0040401 1.0040401 1.1025342 :EIG00011: 1.1025342 1.1025342 1.1372813 1.1372813 1.1372813 :EIG00016: 1.4466710 1.4466710 1.9638192 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4122954 -2.4122954 -0.7422693 -0.7422693 -0.1050899 -0.1050899 -0.1050899 -0.1050899 0.5809545 0.5809545 0.9163705 0.9163705 0.9780089 0.9780089 0.9780089 0.9780089 1.0341698 1.0341698 1.0964700 1.0964700 1.1200751 1.1200751 1.1200751 1.1200751 1.1235150 1.1235150 1.1235150 1.1235150 1.1588984 1.1588984 1.4496288 1.4496288 1.4496288 1.4496288 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96603 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.020656 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1271 5.2875 0.7432 4.8591 0.0000 0.0000 0.0000 0.2763 0.4806 0.0000 0.0000 0.0000 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: 1.9629 -2.3832 5.1748 -0.4339 0.0156 -0.2700 0.0051 -0.3033 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: 0.1642 0.8081 0.1127 0.8804 0.7276 0.8696 4.8540 0.9832 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.208927008 :XSUM : SUM OF EIGENVALUES = -0.856149083 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.5312810753 Phidc= 114.721253168 Eimp-TrlogGimp= -42.7632174562 Tr(Sigma*G)/2-Phidc= -66.1899720928 = 22.7369981468 sum_i Sigma_oo(i)*n(i)/2= 55.7549715924 *n/2= 58.1592014351 :EORB -4.86487364504 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.332254356 Ry :2S 001: 2S -1688.520114124 Ry :2PP001: 2P* -1628.673721826 Ry :2P 001: 2P -1315.196316782 Ry :3S 001: 3S -428.259502451 Ry :3PP001: 3P* -401.171667949 Ry :3P 001: 3P -328.523763798 Ry :3DD001: 3D* -286.228617755 Ry :3D 001: 3D -271.681198628 Ry :4S 001: 4S -109.591620007 Ry :4PP001: 4P* -97.330411345 Ry :4P 001: 4P -78.183256729 Ry :4DD001: 4D* -58.841950448 Ry :4D 001: 4D -55.347957530 Ry :5S 001: 5S -23.595912976 Ry :5PP001: 5P* -18.764827403 Ry :5P 001: 5P -14.111565314 Ry :4FF001: 4F* -29.905450866 Ry :4F 001: 4F -28.977840921 Ry :5DD001: 5D* -7.064662910 Ry :5D 001: 5D -6.370601538 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868413 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4495.266216 0.000000 8705645.090333 8710140.356549 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9793401 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0193404 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99868 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9864601 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0135399 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0084197 :DIS : CHARGE DISTANCE ( 0.0084197 for atom 1 spin 1) 0.0084197 :BIG check (qbig,qrms,qtot) 0.281D-02 0.595D-02 0.842D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.115547494632467E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37078 DISTAN 0.190D-02 % :CHARG: CLM CHARGE TOTAL 16.15353 DISTAN 0.656D-02 % :REDuction and DMIX in Broyd: 1.0833 0.2000 :INFO : Dynamic rescale 0.780D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Bounds 0.559D-01 0.200D+00 0.581D+01 0.559D-01 :DIRM : MEMORY 8/8 RESCALE 7.799 RED 1.001 PRED 0.017 NEXT 0.017 :INFO : DMIXM and Projections 0.559D-01 0.172D-01 :DIRP : |BROYD|= 0.261D-04 |PRATT|= 0.359D-03 ANGLE= 26.5 DEGREES :DIRB : |BROYD|= 0.205D-03 |PRATT|= 0.372D-02 ANGLE= 27.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9864389 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0135611 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.75243202 ------- Pu.scf0 -------- --------- :ITE298:298. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59225E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9383343E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9383343E-04 :DEN : DENSITY INTEGRAL = -21881.36330541 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77842 -2.77842 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77303 -2.77842 -0.99460 v5,v5c,v5x -3.77303 -2.77842 -0.99460 :VZERY:v0,v0c,v0x -0.82238 0.00000 -0.82238 v5,v5c,v5x -0.82238 0.00000 -0.82238 :VZERX:v0,v0c,v0x -0.82238 0.00000 -0.82238 v5,v5c,v5x -0.82238 0.00000 -0.82238 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4348 E(BOTTOM)= -2.715 E(TOP)= -2.155 5 6 216 LOCAL ORBITAL :E1_0001: E( 1)= -0.3831 E(BOTTOM)= -1.074 E(TOP)= 0.308 4 5 198 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0144 E(BOTTOM)= 0.758 E(TOP)= 1.271 1 2 121 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.670 E(TOP)= -200.000 3 -1 90 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: -2.4122862 -0.3173032 -0.3173032 -0.3173032 0.5809537 :EIG00006: 0.9238913 1.0040497 1.0040497 1.0040497 1.1025459 :EIG00011: 1.1025459 1.1025459 1.1372820 1.1372820 1.1372820 :EIG00016: 1.4466727 1.4466727 1.9638216 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4122862 -2.4122862 -0.7422618 -0.7422618 -0.1050840 -0.1050840 -0.1050840 -0.1050840 0.5809537 0.5809537 0.9163785 0.9163785 0.9780189 0.9780189 0.9780189 0.9780189 1.0341792 1.0341792 1.0964814 1.0964814 1.1200866 1.1200866 1.1200866 1.1200866 1.1235158 1.1235158 1.1235158 1.1235158 1.1588990 1.1588990 1.4496304 1.4496304 1.4496304 1.4496304 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96603 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.020468 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1271 5.2874 0.7432 4.8590 0.0000 0.0000 0.0000 0.2763 0.4807 0.0000 0.0000 0.0000 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: 1.9629 -2.3832 5.1746 -0.4339 0.0156 -0.2700 0.0051 -0.3033 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: 0.1642 0.8081 0.1127 0.8804 0.7276 0.8696 4.8538 0.9832 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.209026544 :XSUM : SUM OF EIGENVALUES = -0.856056748 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.5312810753 Phidc= 114.721253168 Eimp-TrlogGimp= -42.7632174562 Tr(Sigma*G)/2-Phidc= -66.1899720928 = 22.7369981468 sum_i Sigma_oo(i)*n(i)/2= 55.7549715924 *n/2= 58.1592014351 :EORB -4.86487364504 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.332240138 Ry :2S 001: 2S -1688.520098732 Ry :2PP001: 2P* -1628.673706729 Ry :2P 001: 2P -1315.196301395 Ry :3S 001: 3S -428.259485550 Ry :3PP001: 3P* -401.171651139 Ry :3P 001: 3P -328.523746869 Ry :3DD001: 3D* -286.228600965 Ry :3D 001: 3D -271.681181780 Ry :4S 001: 4S -109.591603086 Ry :4PP001: 4P* -97.330394429 Ry :4P 001: 4P -78.183239800 Ry :4DD001: 4D* -58.841933508 Ry :4D 001: 4D -55.347940578 Ry :5S 001: 5S -23.595895740 Ry :5PP001: 5P* -18.764810275 Ry :5P 001: 5P -14.111548563 Ry :4FF001: 4F* -29.905433782 Ry :4F 001: 4F -28.977823836 Ry :5DD001: 5D* -7.064646849 Ry :5D 001: 5D -6.370585713 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868412 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4495.253893 0.000000 8705645.091463 8710140.345356 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9793929 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0191524 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99855 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9864389 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0135611 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0082558 :DIS : CHARGE DISTANCE ( 0.0082558 for atom 1 spin 1) 0.0082558 :BIG check (qbig,qrms,qtot) 0.275D-02 0.584D-02 0.826D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.097633708897192E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37077 DISTAN 0.190D-02 % :CHARG: CLM CHARGE TOTAL 16.15353 DISTAN 0.643D-02 % :REDuction and DMIX in Broyd: 1.0836 0.2000 :INFO : Dynamic rescale 0.778D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Bounds 0.571D-01 0.200D+00 0.569D+01 0.571D-01 :DIRM : MEMORY 8/8 RESCALE 7.783 RED 0.980 PRED 0.017 NEXT 0.018 :INFO : DMIXM and Projections 0.571D-01 0.176D-01 :DIRP : |BROYD|= 0.436D-04 |PRATT|= 0.365D-03 ANGLE= 125.4 DEGREES :DIRB : |BROYD|= 0.131D-03 |PRATT|= 0.372D-02 ANGLE= 144.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9864505 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0135495 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.75243775 ------- Pu.scf0 -------- --------- :ITE299:299. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59225E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9383797E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9383797E-04 :DEN : DENSITY INTEGRAL = -21881.36249988 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77843 -2.77843 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77303 -2.77843 -0.99460 v5,v5c,v5x -3.77303 -2.77843 -0.99460 :VZERY:v0,v0c,v0x -0.82238 0.00000 -0.82238 v5,v5c,v5x -0.82238 0.00000 -0.82238 :VZERX:v0,v0c,v0x -0.82238 0.00000 -0.82238 v5,v5c,v5x -0.82238 0.00000 -0.82238 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4348 E(BOTTOM)= -2.715 E(TOP)= -2.155 5 6 212 LOCAL ORBITAL :E1_0001: E( 1)= -0.3831 E(BOTTOM)= -1.074 E(TOP)= 0.308 4 5 201 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0144 E(BOTTOM)= 0.758 E(TOP)= 1.271 1 2 120 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.670 E(TOP)= -200.000 3 -1 92 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: -2.4122914 -0.3173068 -0.3173068 -0.3173068 0.5809542 :EIG00006: 0.9238868 1.0040442 1.0040442 1.0040442 1.1025393 :EIG00011: 1.1025393 1.1025393 1.1372817 1.1372817 1.1372817 :EIG00016: 1.4466718 1.4466718 1.9638202 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4122914 -2.4122914 -0.7422660 -0.7422660 -0.1050873 -0.1050873 -0.1050873 -0.1050873 0.5809542 0.5809542 0.9163739 0.9163739 0.9780132 0.9780132 0.9780132 0.9780132 1.0341738 1.0341738 1.0964749 1.0964749 1.1200801 1.1200801 1.1200801 1.1200801 1.1235154 1.1235154 1.1235154 1.1235154 1.1588988 1.1588988 1.4496296 1.4496296 1.4496296 1.4496296 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96603 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.020758 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1271 5.2874 0.7432 4.8592 0.0000 0.0000 0.0000 0.2763 0.4807 0.0000 0.0000 0.0000 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: 1.9629 -2.3832 5.1747 -0.4339 0.0156 -0.2700 0.0051 -0.3033 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: 0.1642 0.8081 0.1127 0.8804 0.7276 0.8696 4.8541 0.9832 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.208963456 :XSUM : SUM OF EIGENVALUES = -0.856130286 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.5312810753 Phidc= 114.721253168 Eimp-TrlogGimp= -42.7632174562 Tr(Sigma*G)/2-Phidc= -66.1899720928 = 22.7369981468 sum_i Sigma_oo(i)*n(i)/2= 55.7549715924 *n/2= 58.1592014351 :EORB -4.86487364504 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.332247308 Ry :2S 001: 2S -1688.520106918 Ry :2PP001: 2P* -1628.673714657 Ry :2P 001: 2P -1315.196309577 Ry :3S 001: 3S -428.259495197 Ry :3PP001: 3P* -401.171660684 Ry :3P 001: 3P -328.523756572 Ry :3DD001: 3D* -286.228610483 Ry :3D 001: 3D -271.681191362 Ry :4S 001: 4S -109.591613097 Ry :4PP001: 4P* -97.330404429 Ry :4P 001: 4P -78.183249820 Ry :4DD001: 4D* -58.841943526 Ry :4D 001: 4D -55.347950607 Ry :5S 001: 5S -23.595905861 Ry :5PP001: 5P* -18.764820317 Ry :5P 001: 5P -14.111558340 Ry :4FF001: 4F* -29.905443909 Ry :4F 001: 4F -28.977833966 Ry :5DD001: 5D* -7.064656181 Ry :5D 001: 5D -6.370594895 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868413 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4495.263204 0.000000 8705645.090166 8710140.353369 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9793738 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0194417 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99882 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9864505 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0135495 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0085041 :DIS : CHARGE DISTANCE ( 0.0085041 for atom 1 spin 1) 0.0085041 :BIG check (qbig,qrms,qtot) 0.283D-02 0.601D-02 0.850D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.065972615594558E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37077 DISTAN 0.189D-02 % :CHARG: CLM CHARGE TOTAL 16.15353 DISTAN 0.662D-02 % :REDuction and DMIX in Broyd: 1.0831 0.2000 :INFO : Dynamic rescale 0.778D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Bounds 0.554D-01 0.200D+00 0.665D+01 0.554D-01 :DIRM : MEMORY 8/8 RESCALE 7.780 RED 1.030 PRED 0.018 NEXT 0.015 :INFO : DMIXM and Projections 0.554D-01 0.150D-01 :DIRP : |BROYD|= 0.332D-03 |PRATT|= 0.353D-03 ANGLE= 147.0 DEGREES :DIRB : |BROYD|= 0.225D-02 |PRATT|= 0.372D-02 ANGLE= 150.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9867084 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0132916 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.75244137 ------- Pu.scf0 -------- --------- :ITE300:300. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59228E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9391307E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9391307E-04 :DEN : DENSITY INTEGRAL = -21881.34703424 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77859 -2.77859 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77319 -2.77859 -0.99460 v5,v5c,v5x -3.77319 -2.77859 -0.99460 :VZERY:v0,v0c,v0x -0.82240 0.00000 -0.82240 v5,v5c,v5x -0.82240 0.00000 -0.82240 :VZERX:v0,v0c,v0x -0.82240 0.00000 -0.82240 v5,v5c,v5x -0.82240 0.00000 -0.82240 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4349 E(BOTTOM)= -2.715 E(TOP)= -2.155 5 6 211 LOCAL ORBITAL :E1_0001: E( 1)= -0.3832 E(BOTTOM)= -1.074 E(TOP)= 0.308 4 5 198 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0143 E(BOTTOM)= 0.758 E(TOP)= 1.271 1 2 120 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.670 E(TOP)= -200.000 3 -1 91 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: -2.4123934 -0.3173774 -0.3173774 -0.3173774 0.5809672 :EIG00006: 0.9237991 1.0039376 1.0039376 1.0039376 1.1024082 :EIG00011: 1.1024082 1.1024082 1.1372773 1.1372773 1.1372773 :EIG00016: 1.4466566 1.4466566 1.9637946 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4123934 -2.4123934 -0.7423490 -0.7423490 -0.1051516 -0.1051516 -0.1051516 -0.1051516 0.5809672 0.5809672 0.9162831 0.9162831 0.9779019 0.9779019 0.9779019 0.9779019 1.0340705 1.0340705 1.0963468 1.0963468 1.1199523 1.1199523 1.1199523 1.1199523 1.1235101 1.1235101 1.1235101 1.1235101 1.1588955 1.1588955 1.4496147 1.4496147 1.4496147 1.4496147 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96596 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.021276 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1271 5.2875 0.7429 4.8599 0.0000 0.0000 0.0000 0.2762 0.4805 0.0000 0.0000 0.0000 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: 1.9629 -2.3833 5.1749 -0.4340 0.0156 -0.2700 0.0051 -0.3034 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: 0.1642 0.8081 0.1127 0.8803 0.7273 0.8696 4.8548 0.9831 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.207868992 :XSUM : SUM OF EIGENVALUES = -0.857166911 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.5312810753 Phidc= 114.721253168 Eimp-TrlogGimp= -42.7632174562 Tr(Sigma*G)/2-Phidc= -66.1899720928 = 22.7369981468 sum_i Sigma_oo(i)*n(i)/2= 55.7549715924 *n/2= 58.1592014351 :EORB -4.86487364504 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.332388605 Ry :2S 001: 2S -1688.520264650 Ry :2PP001: 2P* -1628.673868258 Ry :2P 001: 2P -1315.196467271 Ry :3S 001: 3S -428.259676994 Ry :3PP001: 3P* -401.171840763 Ry :3P 001: 3P -328.523939447 Ry :3DD001: 3D* -286.228790113 Ry :3D 001: 3D -271.681372078 Ry :4S 001: 4S -109.591804609 Ry :4PP001: 4P* -97.330595710 Ry :4P 001: 4P -78.183442276 Ry :4DD001: 4D* -58.842135806 Ry :4D 001: 4D -55.348143285 Ry :5S 001: 5S -23.596102405 Ry :5PP001: 5P* -18.765015416 Ry :5P 001: 5P -14.111748533 Ry :4FF001: 4F* -29.905637600 Ry :4F 001: 4F -28.978027816 Ry :5DD001: 5D* -7.064838001 Ry :5D 001: 5D -6.370773873 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868426 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4495.310109 0.000000 8705645.066563 8710140.376672 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9787203 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0199603 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99868 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9867084 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0132916 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0095197 :DIS : CHARGE DISTANCE ( 0.0095197 for atom 1 spin 1) 0.0095197 :BIG check (qbig,qrms,qtot) 0.317D-02 0.673D-02 0.952D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.283657746997629E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37085 DISTAN 0.216D-02 % :CHARG: CLM CHARGE TOTAL 16.15353 DISTAN 0.743D-02 % :REDuction and DMIX in Broyd: 1.0811 0.2000 :INFO : Dynamic rescale 0.776D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Bounds 0.493D-01 0.200D+00 0.646D+01 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 7.762 RED 1.124 PRED 0.015 NEXT 0.015 :INFO : DMIXM and Projections 0.493D-01 0.155D-01 :DIRP : |BROYD|= 0.764D-03 |PRATT|= 0.357D-03 ANGLE= 31.1 DEGREES :DIRB : |BROYD|= 0.490D-02 |PRATT|= 0.372D-02 ANGLE= 28.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9861794 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0138206 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.75238305 ------- Pu.scf0 -------- --------- :ITE301:301. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59223E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9375544E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9375544E-04 :DEN : DENSITY INTEGRAL = -21881.38074902 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77827 -2.77827 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77288 -2.77827 -0.99461 v5,v5c,v5x -3.77288 -2.77827 -0.99461 :VZERY:v0,v0c,v0x -0.82237 0.00000 -0.82237 v5,v5c,v5x -0.82237 0.00000 -0.82237 :VZERX:v0,v0c,v0x -0.82237 0.00000 -0.82237 v5,v5c,v5x -0.82237 0.00000 -0.82237 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4347 E(BOTTOM)= -2.715 E(TOP)= -2.155 5 6 204 LOCAL ORBITAL :E1_0001: E( 1)= -0.3830 E(BOTTOM)= -1.074 E(TOP)= 0.308 4 5 196 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0146 E(BOTTOM)= 0.758 E(TOP)= 1.271 1 2 124 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.670 E(TOP)= -200.000 3 -1 93 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: -2.4121733 -0.3172238 -0.3172238 -0.3172238 0.5809453 :EIG00006: 0.9239884 1.0041686 1.0041686 1.0041686 1.1026907 :EIG00011: 1.1026907 1.1026907 1.1372909 1.1372909 1.1372909 :EIG00016: 1.4466937 1.4466937 1.9638534 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4121733 -2.4121733 -0.7421693 -0.7421693 -0.1050112 -0.1050112 -0.1050112 -0.1050112 0.5809453 0.5809453 0.9164790 0.9164790 0.9781429 0.9781429 0.9781429 0.9781429 1.0342947 1.0342947 1.0966230 1.0966230 1.1202279 1.1202279 1.1202279 1.1202279 1.1235256 1.1235256 1.1235256 1.1235256 1.1589066 1.1589066 1.4496511 1.4496511 1.4496511 1.4496511 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96612 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.019959 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1271 5.2874 0.7435 4.8581 0.0000 0.0000 0.0000 0.2764 0.4809 0.0000 0.0000 0.0000 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: 1.9629 -2.3831 5.1747 -0.4339 0.0156 -0.2699 0.0051 -0.3033 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: 0.1642 0.8082 0.1128 0.8805 0.7279 0.8696 4.8530 0.9833 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.210273490 :XSUM : SUM OF EIGENVALUES = -0.854850663 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.5312810753 Phidc= 114.721253168 Eimp-TrlogGimp= -42.7632174562 Tr(Sigma*G)/2-Phidc= -66.1899720928 = 22.7369981468 sum_i Sigma_oo(i)*n(i)/2= 55.7549715924 *n/2= 58.1592014351 :EORB -4.86487364504 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.332072035 Ry :2S 001: 2S -1688.519912690 Ry :2PP001: 2P* -1628.673525168 Ry :2P 001: 2P -1315.196115413 Ry :3S 001: 3S -428.259275477 Ry :3PP001: 3P* -401.171442648 Ry :3P 001: 3P -328.523536075 Ry :3DD001: 3D* -286.228392840 Ry :3D 001: 3D -271.680972661 Ry :4S 001: 4S -109.591389256 Ry :4PP001: 4P* -97.330180755 Ry :4P 001: 4P -78.183025832 Ry :4DD001: 4D* -58.841719490 Ry :4D 001: 4D -55.347726375 Ry :5S 001: 5S -23.595679384 Ry :5PP001: 5P* -18.764595518 Ry :5P 001: 5P -14.111339253 Ry :4FF001: 4F* -29.905217801 Ry :4F 001: 4F -28.977607818 Ry :5DD001: 5D* -7.064446779 Ry :5D 001: 5D -6.370388782 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868398 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4495.206088 0.000000 8705645.109328 8710140.315416 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9800877 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0186427 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99873 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9861794 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0138206 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0070872 :DIS : CHARGE DISTANCE ( 0.0070872 for atom 1 spin 1) 0.0070872 :BIG check (qbig,qrms,qtot) 0.236D-02 0.501D-02 0.709D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.824656921340289E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37074 DISTAN 0.158D-02 % :CHARG: CLM CHARGE TOTAL 16.15353 DISTAN 0.550D-02 % :REDuction and DMIX in Broyd: 1.0859 0.2000 :INFO : Dynamic rescale 0.897D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Bounds 0.666D-01 0.200D+00 0.166D+01 0.666D-01 :DIRM : MEMORY 8/8 RESCALE 8.970 RED 0.740 PRED 0.015 NEXT 0.060 :INFO : DMIXM and Projections 0.666D-01 0.604D-01 :DIRP : |BROYD|= 0.272D-02 |PRATT|= 0.408D-03 ANGLE= 34.4 DEGREES :DIRB : |BROYD|= 0.141D-01 |PRATT|= 0.372D-02 ANGLE= 28.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9847809 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0152191 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.75249402 ------- Pu.scf0 -------- --------- :ITE302:302. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59209E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9335130E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9335130E-04 :DEN : DENSITY INTEGRAL = -21881.47806249 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77746 -2.77746 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77210 -2.77746 -0.99463 v5,v5c,v5x -3.77210 -2.77746 -0.99463 :VZERY:v0,v0c,v0x -0.82229 0.00000 -0.82229 v5,v5c,v5x -0.82229 0.00000 -0.82229 :VZERX:v0,v0c,v0x -0.82229 0.00000 -0.82229 v5,v5c,v5x -0.82229 0.00000 -0.82229 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4341 E(BOTTOM)= -2.714 E(TOP)= -2.154 5 6 208 LOCAL ORBITAL :E1_0001: E( 1)= -0.3826 E(BOTTOM)= -1.074 E(TOP)= 0.308 4 5 198 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0153 E(BOTTOM)= 0.758 E(TOP)= 1.272 1 2 124 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.670 E(TOP)= -200.000 3 -1 92 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: -2.4115497 -0.3167847 -0.3167847 -0.3167847 0.5809055 :EIG00006: 0.9245233 1.0048260 1.0048260 1.0048260 1.1034901 :EIG00011: 1.1034901 1.1034901 1.1373437 1.1373437 1.1373437 :EIG00016: 1.4468148 1.4468148 1.9640321 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4115497 -2.4115497 -0.7416580 -0.7416580 -0.1046086 -0.1046086 -0.1046086 -0.1046086 0.5809055 0.5809055 0.9170328 0.9170328 0.9788281 0.9788281 0.9788281 0.9788281 1.0349335 1.0349335 1.0974047 1.0974047 1.1210080 1.1210080 1.1210080 1.1210080 1.1235839 1.1235839 1.1235839 1.1235839 1.1589530 1.1589530 1.4497699 1.4497699 1.4497699 1.4497699 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96659 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.016300 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1272 5.2873 0.7449 4.8531 0.0000 0.0000 0.0000 0.2768 0.4819 0.0000 0.0000 0.0000 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: 1.9629 -2.3824 5.1742 -0.4335 0.0156 -0.2696 0.0051 -0.3029 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: 0.1643 0.8083 0.1131 0.8808 0.7293 0.8699 4.8479 0.9839 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.217187584 :XSUM : SUM OF EIGENVALUES = -0.848205431 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.5312810753 Phidc= 114.721253168 Eimp-TrlogGimp= -42.7632174562 Tr(Sigma*G)/2-Phidc= -66.1899720928 = 22.7369981468 sum_i Sigma_oo(i)*n(i)/2= 55.7549715924 *n/2= 58.1592014351 :EORB -4.86487364504 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.331109787 Ry :2S 001: 2S -1688.518854828 Ry :2PP001: 2P* -1628.672491160 Ry :2P 001: 2P -1315.195057902 Ry :3S 001: 3S -428.258093229 Ry :3PP001: 3P* -401.170268304 Ry :3P 001: 3P -328.522350810 Ry :3DD001: 3D* -286.227220252 Ry :3D 001: 3D -271.679795108 Ry :4S 001: 4S -109.590199544 Ry :4PP001: 4P* -97.328991698 Ry :4P 001: 4P -78.181837058 Ry :4DD001: 4D* -58.840530034 Ry :4D 001: 4D -55.346536415 Ry :5S 001: 5S -23.594484114 Ry :5PP001: 5P* -18.763409225 Ry :5P 001: 5P -14.110183581 Ry :4FF001: 4F* -29.904017140 Ry :4F 001: 4F -28.976407229 Ry :5DD001: 5D* -7.063342438 Ry :5D 001: 5D -6.369301877 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868321 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4494.893450 0.000000 8705645.186837 8710140.080286 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9837968 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0149835 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99878 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9847809 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0152191 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005023 :DIS : CHARGE DISTANCE ( 0.0005023 for atom 1 spin 1) 0.0005023 :BIG check (qbig,qrms,qtot) 0.167D-03 0.355D-03 0.502D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.095222365356148E-011 1 :PLANE: INTERSTITIAL TOTAL 3.37065 DISTAN 0.232D-03 % :CHARG: CLM CHARGE TOTAL 16.15355 DISTAN 0.315D-03 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.828D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Bounds 0.133D+00 0.200D+00 0.112D+00 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 8.284 RED 0.059 PRED 0.060 NEXT 0.895 :INFO : DMIXM and Projections 0.112D+00 0.895D+00 :DIRP : |BROYD|= 0.839D-04 |PRATT|= 0.928D-04 ANGLE= 28.7 DEGREES :DIRB : |BROYD|= 0.446D-03 |PRATT|= 0.367D-03 ANGLE= 36.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9847792 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0152208 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.75280170 ------- Pu.scf0 -------- --------- :ITE303:303. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59209E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9336332E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9336332E-04 :DEN : DENSITY INTEGRAL = -21881.48236379 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77746 -2.77746 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77209 -2.77746 -0.99464 v5,v5c,v5x -3.77209 -2.77746 -0.99464 :VZERY:v0,v0c,v0x -0.82229 0.00000 -0.82229 v5,v5c,v5x -0.82229 0.00000 -0.82229 :VZERX:v0,v0c,v0x -0.82229 0.00000 -0.82229 v5,v5c,v5x -0.82229 0.00000 -0.82229 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4340 E(BOTTOM)= -2.714 E(TOP)= -2.154 5 6 214 LOCAL ORBITAL :E1_0001: E( 1)= -0.3825 E(BOTTOM)= -1.074 E(TOP)= 0.308 4 5 206 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0154 E(BOTTOM)= 0.758 E(TOP)= 1.272 1 2 121 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.670 E(TOP)= -200.000 3 -1 91 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: -2.4115349 -0.3167740 -0.3167740 -0.3167740 0.5809081 :EIG00006: 0.9245368 1.0048433 1.0048433 1.0048433 1.1035106 :EIG00011: 1.1035106 1.1035106 1.1373472 1.1373472 1.1373472 :EIG00016: 1.4468202 1.4468202 1.9640388 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4115349 -2.4115349 -0.7416459 -0.7416459 -0.1045986 -0.1045986 -0.1045986 -0.1045986 0.5809081 0.5809081 0.9170467 0.9170467 0.9788461 0.9788461 0.9788461 0.9788461 1.0349504 1.0349504 1.0974247 1.0974247 1.1210279 1.1210279 1.1210279 1.1210279 1.1235876 1.1235876 1.1235876 1.1235876 1.1589564 1.1589564 1.4497753 1.4497753 1.4497753 1.4497753 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96668 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.015588 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1272 5.2874 0.7453 4.8518 0.0000 0.0000 0.0000 0.2770 0.4821 0.0000 0.0000 0.0000 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: 1.9629 -2.3824 5.1742 -0.4335 0.0156 -0.2696 0.0051 -0.3029 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: 0.1644 0.8083 0.1132 0.8807 0.7297 0.8698 4.8467 0.9837 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.215897086 :XSUM : SUM OF EIGENVALUES = -0.851092517 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.4800701944 Phidc= 114.51724024 Eimp-TrlogGimp= -42.5810424577 Tr(Sigma*G)/2-Phidc= -66.0371700458 = 22.7263207009 sum_i Sigma_oo(i)*n(i)/2= 55.6974926297 *n/2= 58.028511458 :EORB -4.85364290075 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.331035005 Ry :2S 001: 2S -1688.518781897 Ry :2PP001: 2P* -1628.672417715 Ry :2P 001: 2P -1315.194984987 Ry :3S 001: 3S -428.258026957 Ry :3PP001: 3P* -401.170201278 Ry :3P 001: 3P -328.522285541 Ry :3DD001: 3D* -286.227152969 Ry :3D 001: 3D -271.679728306 Ry :4S 001: 4S -109.590148333 Ry :4PP001: 4P* -97.328940280 Ry :4P 001: 4P -78.181788067 Ry :4DD001: 4D* -58.840480589 Ry :4D 001: 4D -55.346487636 Ry :5S 001: 5S -23.594446951 Ry :5PP001: 5P* -18.763372822 Ry :5P 001: 5P -14.110149728 Ry :4FF001: 4F* -29.903967113 Ry :4F 001: 4F -28.976357555 Ry :5DD001: 5D* -7.063311227 Ry :5D 001: 5D -6.369271548 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868319 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4494.979936 0.000000 8705645.159120 8710140.139056 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9845126 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0142709 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99878 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9847792 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0152208 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009600 :DIS : CHARGE DISTANCE ( 0.0009600 for atom 1 spin 1) 0.0009600 :BIG check (qbig,qrms,qtot) 0.320D-03 0.679D-03 0.960D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.305301266899662E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37067 DISTAN 0.339D-03 % :CHARG: CLM CHARGE TOTAL 16.15355 DISTAN 0.787D-03 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.810D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Bounds 0.559D-01 0.200D+00 0.420D+00 0.559D-01 :DIRM : MEMORY 8/8 RESCALE 8.099 RED 2.448 PRED 0.895 NEXT 0.238 :INFO : DMIXM and Projections 0.559D-01 0.238D+00 :DIRP : |BROYD|= 0.540D-03 |PRATT|= 0.663D-04 ANGLE= 44.7 DEGREES :DIRB : |BROYD|= 0.292D-02 |PRATT|= 0.449D-03 ANGLE= 21.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9850931 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0149069 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.74305257 ------- Pu.scf0 -------- --------- :ITE304:304. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59212E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9345423E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9345423E-04 :DEN : DENSITY INTEGRAL = -21881.46424754 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77764 -2.77764 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77227 -2.77764 -0.99463 v5,v5c,v5x -3.77227 -2.77764 -0.99463 :VZERY:v0,v0c,v0x -0.82231 0.00000 -0.82231 v5,v5c,v5x -0.82231 0.00000 -0.82231 :VZERX:v0,v0c,v0x -0.82231 0.00000 -0.82231 v5,v5c,v5x -0.82231 0.00000 -0.82231 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4342 E(BOTTOM)= -2.714 E(TOP)= -2.154 5 6 208 LOCAL ORBITAL :E1_0001: E( 1)= -0.3826 E(BOTTOM)= -1.074 E(TOP)= 0.308 4 5 198 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0152 E(BOTTOM)= 0.758 E(TOP)= 1.272 1 2 123 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.670 E(TOP)= -200.000 3 -1 92 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: -2.4116611 -0.3168623 -0.3168623 -0.3168623 0.5809203 :EIG00006: 0.9244291 1.0047120 1.0047120 1.0047120 1.1033497 :EIG00011: 1.1033497 1.1033497 1.1373393 1.1373393 1.1373393 :EIG00016: 1.4467988 1.4467988 1.9640052 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4116611 -2.4116611 -0.7417491 -0.7417491 -0.1046793 -0.1046793 -0.1046793 -0.1046793 0.5809203 0.5809203 0.9169353 0.9169353 0.9787090 0.9787090 0.9787090 0.9787090 1.0348228 1.0348228 1.0972674 1.0972674 1.1208710 1.1208710 1.1208710 1.1208710 1.1235784 1.1235784 1.1235784 1.1235784 1.1589498 1.1589498 1.4497544 1.4497544 1.4497544 1.4497544 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96659 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.016134 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1272 5.2874 0.7450 4.8526 0.0000 0.0000 0.0000 0.2769 0.4819 0.0000 0.0000 0.0000 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: 1.9629 -2.3825 5.1743 -0.4335 0.0156 -0.2697 0.0051 -0.3030 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: 0.1644 0.8082 0.1132 0.8806 0.7294 0.8698 4.8475 0.9835 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.214525068 :XSUM : SUM OF EIGENVALUES = -0.852405705 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.4800701944 Phidc= 114.51724024 Eimp-TrlogGimp= -42.5810424577 Tr(Sigma*G)/2-Phidc= -66.0371700458 = 22.7263207009 sum_i Sigma_oo(i)*n(i)/2= 55.6974926297 *n/2= 58.028511458 :EORB -4.85364290075 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.331186932 Ry :2S 001: 2S -1688.518956785 Ry :2PP001: 2P* -1628.672586840 Ry :2P 001: 2P -1315.195159814 Ry :3S 001: 3S -428.258235349 Ry :3PP001: 3P* -401.170407251 Ry :3P 001: 3P -328.522495480 Ry :3DD001: 3D* -286.227358330 Ry :3D 001: 3D -271.679935191 Ry :4S 001: 4S -109.590371426 Ry :4PP001: 4P* -97.329163046 Ry :4P 001: 4P -78.182012833 Ry :4DD001: 4D* -58.840705110 Ry :4D 001: 4D -55.346712832 Ry :5S 001: 5S -23.594682697 Ry :5PP001: 5P* -18.763607160 Ry :5P 001: 5P -14.110379241 Ry :4FF001: 4F* -29.904193614 Ry :4F 001: 4F -28.976584338 Ry :5DD001: 5D* -7.063531394 Ry :5D 001: 5D -6.369488531 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868334 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4495.046351 0.000000 8705645.118615 8710140.164966 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9837480 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0148171 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99857 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9850931 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0149069 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003603 :DIS : CHARGE DISTANCE ( 0.0003603 for atom 1 spin 1) 0.0003603 :BIG check (qbig,qrms,qtot) 0.120D-03 0.255D-03 0.360D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.074805608403742E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37072 DISTAN 0.427D-03 % :CHARG: CLM CHARGE TOTAL 16.15355 DISTAN 0.274D-03 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.686D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Bounds 0.112D+00 0.200D+00 0.163D+00 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 6.859 RED 0.380 PRED 0.238 NEXT 0.614 :INFO : DMIXM and Projections 0.112D+00 0.614D+00 :DIRP : |BROYD|= 0.665D-04 |PRATT|= 0.142D-03 ANGLE= 27.9 DEGREES :DIRB : |BROYD|= 0.199D-03 |PRATT|= 0.340D-03 ANGLE= 53.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9851165 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0148835 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.74298486 ------- Pu.scf0 -------- --------- :ITE305:305. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59212E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9345413E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9345413E-04 :DEN : DENSITY INTEGRAL = -21881.46452356 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77765 -2.77765 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77228 -2.77765 -0.99464 v5,v5c,v5x -3.77228 -2.77765 -0.99464 :VZERY:v0,v0c,v0x -0.82231 0.00000 -0.82231 v5,v5c,v5x -0.82231 0.00000 -0.82231 :VZERX:v0,v0c,v0x -0.82231 0.00000 -0.82231 v5,v5c,v5x -0.82231 0.00000 -0.82231 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4342 E(BOTTOM)= -2.714 E(TOP)= -2.154 5 6 204 LOCAL ORBITAL :E1_0001: E( 1)= -0.3826 E(BOTTOM)= -1.074 E(TOP)= 0.308 4 5 199 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0152 E(BOTTOM)= 0.758 E(TOP)= 1.272 1 2 124 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.670 E(TOP)= -200.000 3 -1 92 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: -2.4116631 -0.3168631 -0.3168631 -0.3168631 0.5809234 :EIG00006: 0.9244276 1.0047107 1.0047107 1.0047107 1.1033472 :EIG00011: 1.1033472 1.1033472 1.1373411 1.1373411 1.1373411 :EIG00016: 1.4468007 1.4468007 1.9640064 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4116631 -2.4116631 -0.7417505 -0.7417505 -0.1046799 -0.1046799 -0.1046799 -0.1046799 0.5809234 0.5809234 0.9169337 0.9169337 0.9787075 0.9787075 0.9787075 0.9787075 1.0348216 1.0348216 1.0972650 1.0972650 1.1208686 1.1208686 1.1208686 1.1208686 1.1235803 1.1235803 1.1235803 1.1235803 1.1589517 1.1589517 1.4497563 1.4497563 1.4497563 1.4497563 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.94436 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.136901 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1226 5.2755 0.6683 5.0668 0.0000 0.0000 0.0000 0.2525 0.4280 0.0000 0.0000 0.0000 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: 1.9629 -2.3826 5.1743 -0.4335 0.0156 -0.2697 0.0051 -0.3030 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: 0.1597 0.8069 0.1011 0.8772 0.6527 0.8658 5.0617 0.9806 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.234369092 :XSUM : SUM OF EIGENVALUES = -0.980777971 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.4843940321 Phidc= 117.567009488 Eimp-TrlogGimp= -42.9627084732 Tr(Sigma*G)/2-Phidc= -69.0826154556 = 22.7268250989 sum_i Sigma_oo(i)*n(i)/2= 55.7011510391 *n/2= 58.3410089004 :EORB -5.07747902944 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.331172854 Ry :2S 001: 2S -1688.518944775 Ry :2PP001: 2P* -1628.672574315 Ry :2P 001: 2P -1315.195147809 Ry :3S 001: 3S -428.258227393 Ry :3PP001: 3P* -401.170398918 Ry :3P 001: 3P -328.522487924 Ry :3DD001: 3D* -286.227349888 Ry :3D 001: 3D -271.679926988 Ry :4S 001: 4S -109.590368903 Ry :4PP001: 4P* -97.329160440 Ry :4P 001: 4P -78.182011058 Ry :4DD001: 4D* -58.840703185 Ry :4D 001: 4D -55.346711141 Ry :5S 001: 5S -23.594684848 Ry :5PP001: 5P* -18.763609433 Ry :5P 001: 5P -14.110381921 Ry :4FF001: 4F* -29.904191628 Ry :4F 001: 4F -28.976582473 Ry :5DD001: 5D* -7.063534265 Ry :5D 001: 5D -6.369491463 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868335 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4486.371582 0.000000 8705645.107935 8710131.479517 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8630665 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.1355842 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99865 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9851165 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0148835 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1684551 :DIS : CHARGE DISTANCE ( 0.1684551 for atom 1 spin 1) 0.1684551 :BIG check (qbig,qrms,qtot) 0.562D-01 0.119D+00 0.168D+00 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.763337975473561E-006 1 :PLANE: INTERSTITIAL TOTAL 3.37074 DISTAN 0.394D-01 % :CHARG: CLM CHARGE TOTAL 16.15355 DISTAN 0.132D+00 % :REDuction and DMIX in Broyd: 0.8140 0.1628 :INFO : Dynamic rescale 0.685D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Bounds 0.559D-01 0.200D+00 0.562D+02 0.559D-01 :DIRM : MEMORY 8/8 RESCALE 6.853 RED 9.999 PRED 0.614 NEXT 0.002 :INFO : DMIXM and Projections 0.559D-01 0.178D-02 :DIRP : |BROYD|= 0.119D-02 |PRATT|= 0.653D-02 ANGLE= 148.9 DEGREES :DIRB : |BROYD|= 0.837D-02 |PRATT|= 0.747D-01 ANGLE= 155.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9859163 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0140837 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.94696856 ------- Pu.scf0 -------- --------- :ITE306:306. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59220E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9368879E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9368879E-04 :DEN : DENSITY INTEGRAL = -21881.40206907 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77812 -2.77812 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77274 -2.77812 -0.99461 v5,v5c,v5x -3.77274 -2.77812 -0.99461 :VZERY:v0,v0c,v0x -0.82235 0.00000 -0.82235 v5,v5c,v5x -0.82235 0.00000 -0.82235 :VZERX:v0,v0c,v0x -0.82235 0.00000 -0.82235 v5,v5c,v5x -0.82235 0.00000 -0.82235 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4346 E(BOTTOM)= -2.714 E(TOP)= -2.155 5 6 210 LOCAL ORBITAL :E1_0001: E( 1)= -0.3829 E(BOTTOM)= -1.074 E(TOP)= 0.308 4 5 197 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0147 E(BOTTOM)= 0.758 E(TOP)= 1.272 1 2 124 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.670 E(TOP)= -200.000 3 -1 91 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: -2.4120437 -0.3171319 -0.3171319 -0.3171319 0.5809414 :EIG00006: 0.9240997 1.0043065 1.0043065 1.0043065 1.1028575 :EIG00011: 1.1028575 1.1028575 1.1373046 1.1373046 1.1373046 :EIG00016: 1.4467220 1.4467220 1.9638929 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4120437 -2.4120437 -0.7420628 -0.7420628 -0.1049268 -0.1049268 -0.1049268 -0.1049268 0.5809414 0.5809414 0.9165943 0.9165943 0.9782865 0.9782865 0.9782865 0.9782865 1.0344288 1.0344288 1.0967861 1.0967861 1.1203906 1.1203906 1.1203906 1.1203906 1.1235405 1.1235405 1.1235405 1.1235405 1.1589191 1.1589191 1.4496789 1.4496789 1.4496789 1.4496789 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.94408 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.139100 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1226 5.2754 0.6675 5.0699 0.0000 0.0000 0.0000 0.2523 0.4274 0.0000 0.0000 0.0000 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: 1.9629 -2.3829 5.1745 -0.4338 0.0156 -0.2699 0.0051 -0.3032 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: 0.1597 0.8068 0.1010 0.8771 0.6519 0.8656 5.0647 0.9803 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.230067297 :XSUM : SUM OF EIGENVALUES = -0.985028461 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.4843940321 Phidc= 117.567009488 Eimp-TrlogGimp= -42.9627084732 Tr(Sigma*G)/2-Phidc= -69.0826154556 = 22.7268250989 sum_i Sigma_oo(i)*n(i)/2= 55.7011510391 *n/2= 58.3410089004 :EORB -5.07747902944 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.331841665 Ry :2S 001: 2S -1688.519664780 Ry :2PP001: 2P* -1628.673281599 Ry :2P 001: 2P -1315.195867587 Ry :3S 001: 3S -428.259007741 Ry :3PP001: 3P* -401.171175945 Ry :3P 001: 3P -328.523268436 Ry :3DD001: 3D* -286.228126300 Ry :3D 001: 3D -271.680705476 Ry :4S 001: 4S -109.591130194 Ry :4PP001: 4P* -97.329921679 Ry :4P 001: 4P -78.182768371 Ry :4DD001: 4D* -58.841461580 Ry :4D 001: 4D -55.347468788 Ry :5S 001: 5S -23.595427214 Ry :5PP001: 5P* -18.764345480 Ry :5P 001: 5P -14.111096479 Ry :4FF001: 4F* -29.904957280 Ry :4F 001: 4F -28.977347537 Ry :5DD001: 5D* -7.064215361 Ry :5D 001: 5D -6.370161216 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868382 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4486.532122 0.000000 8705645.107514 8710131.639636 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8609235 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.1377834 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99871 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9859163 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0140837 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1726804 :DIS : CHARGE DISTANCE ( 0.1726804 for atom 1 spin 1) 0.1726804 :BIG check (qbig,qrms,qtot) 0.576D-01 0.122D+00 0.173D+00 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.849591642274015E-006 1 :PLANE: INTERSTITIAL TOTAL 3.37076 DISTAN 0.403D-01 % :CHARG: CLM CHARGE TOTAL 16.15354 DISTAN 0.135D+00 % :REDuction and DMIX in Broyd: 0.8080 0.1616 :INFO : Dynamic rescale 0.685D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Bounds 0.545D-01 0.200D+00 0.506D+02 0.545D-01 :DIRM : MEMORY 8/8 RESCALE 6.847 RED 1.025 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.545D-01 0.198D-02 :DIRP : |BROYD|= 0.353D-02 |PRATT|= 0.651D-02 ANGLE= 31.6 DEGREES :DIRB : |BROYD|= 0.246D-01 |PRATT|= 0.747D-01 ANGLE= 25.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9835640 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0164360 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.94682671 ------- Pu.scf0 -------- --------- :ITE307:307. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59197E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9300320E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9300320E-04 :DEN : DENSITY INTEGRAL = -21881.58537493 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77674 -2.77674 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77142 -2.77674 -0.99467 v5,v5c,v5x -3.77142 -2.77674 -0.99467 :VZERY:v0,v0c,v0x -0.82222 0.00000 -0.82222 v5,v5c,v5x -0.82222 0.00000 -0.82222 :VZERX:v0,v0c,v0x -0.82222 0.00000 -0.82222 v5,v5c,v5x -0.82222 0.00000 -0.82222 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4334 E(BOTTOM)= -2.713 E(TOP)= -2.153 5 6 212 LOCAL ORBITAL :E1_0001: E( 1)= -0.3821 E(BOTTOM)= -1.073 E(TOP)= 0.309 4 5 200 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0161 E(BOTTOM)= 0.759 E(TOP)= 1.273 1 2 127 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.670 E(TOP)= -200.000 3 -1 88 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: -2.4109237 -0.3163403 -0.3163403 -0.3163403 0.5808897 :EIG00006: 0.9250647 1.0054950 1.0054950 1.0054950 1.1042977 :EIG00011: 1.1042977 1.1042977 1.1374134 1.1374134 1.1374134 :EIG00016: 1.4469544 1.4469544 1.9642283 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4109237 -2.4109237 -0.7411436 -0.7411436 -0.1041997 -0.1041997 -0.1041997 -0.1041997 0.5808897 0.5808897 0.9175930 0.9175930 0.9795245 0.9795245 0.9795245 0.9795245 1.0355839 1.0355839 1.0981946 1.0981946 1.1217965 1.1217965 1.1217965 1.1217965 1.1236589 1.1236589 1.1236589 1.1236589 1.1590165 1.1590165 1.4499073 1.4499073 1.4499073 1.4499073 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.94489 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.132685 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1227 5.2753 0.6699 5.0611 0.0000 0.0000 0.0000 0.2530 0.4291 0.0000 0.0000 0.0000 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 -2.3818 5.1738 -0.4331 0.0156 -0.2693 0.0051 -0.3026 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: 0.1598 0.8070 0.1015 0.8776 0.6542 0.8661 5.0560 0.9814 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.242722216 :XSUM : SUM OF EIGENVALUES = -0.972529852 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.4843940321 Phidc= 117.567009488 Eimp-TrlogGimp= -42.9627084732 Tr(Sigma*G)/2-Phidc= -69.0826154556 = 22.7268250989 sum_i Sigma_oo(i)*n(i)/2= 55.7011510391 *n/2= 58.3410089004 :EORB -5.07747902944 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.329884066 Ry :2S 001: 2S -1688.517556617 Ry :2PP001: 2P* -1628.671210885 Ry :2P 001: 2P -1315.193760084 Ry :3S 001: 3S -428.256720676 Ry :3PP001: 3P* -401.168898821 Ry :3P 001: 3P -328.520980637 Ry :3DD001: 3D* -286.225851070 Ry :3D 001: 3D -271.678424024 Ry :4S 001: 4S -109.588895449 Ry :4PP001: 4P* -97.327687139 Ry :4P 001: 4P -78.180544828 Ry :4DD001: 4D* -58.839234978 Ry :4D 001: 4D -55.345244244 Ry :5S 001: 5S -23.593245779 Ry :5PP001: 5P* -18.762182532 Ry :5P 001: 5P -14.108996399 Ry :4FF001: 4F* -29.902709525 Ry :4F 001: 4F -28.975101433 Ry :5DD001: 5D* -7.062213363 Ry :5D 001: 5D -6.368192467 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868243 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4486.034953 0.000000 8705645.113999 8710131.148952 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8672248 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.1313677 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99859 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9835640 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0164360 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1604304 :DIS : CHARGE DISTANCE ( 0.1604304 for atom 1 spin 1) 0.1604304 :BIG check (qbig,qrms,qtot) 0.535D-01 0.113D+00 0.160D+00 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.602321337346428E-006 1 :PLANE: INTERSTITIAL TOTAL 3.37073 DISTAN 0.376D-01 % :CHARG: CLM CHARGE TOTAL 16.15357 DISTAN 0.126D+00 % :REDuction and DMIX in Broyd: 0.8255 0.1651 :INFO : Dynamic rescale 0.684D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Bounds 0.587D-01 0.200D+00 0.402D+02 0.587D-01 :DIRM : MEMORY 8/8 RESCALE 6.844 RED 0.929 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.587D-01 0.249D-02 :DIRP : |BROYD|= 0.284D-02 |PRATT|= 0.652D-02 ANGLE= 32.3 DEGREES :DIRB : |BROYD|= 0.193D-01 |PRATT|= 0.747D-01 ANGLE= 24.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9817074 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0182926 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.94725413 ------- Pu.scf0 -------- --------- :ITE308:308. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59178E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9246634E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9246634E-04 :DEN : DENSITY INTEGRAL = -21881.72955733 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77567 -2.77567 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.77039 -2.77567 -0.99472 v5,v5c,v5x -3.77039 -2.77567 -0.99472 :VZERY:v0,v0c,v0x -0.82212 0.00000 -0.82212 v5,v5c,v5x -0.82212 0.00000 -0.82212 :VZERX:v0,v0c,v0x -0.82212 0.00000 -0.82212 v5,v5c,v5x -0.82212 0.00000 -0.82212 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4325 E(BOTTOM)= -2.713 E(TOP)= -2.152 5 6 212 LOCAL ORBITAL :E1_0001: E( 1)= -0.3814 E(BOTTOM)= -1.073 E(TOP)= 0.310 4 5 202 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0172 E(BOTTOM)= 0.760 E(TOP)= 1.274 1 2 123 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.670 E(TOP)= -200.000 3 -1 89 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: -2.4100377 -0.3157133 -0.3157133 -0.3157133 0.5808510 :EIG00006: 0.9258286 1.0064339 1.0064339 1.0064339 1.1054360 :EIG00011: 1.1054360 1.1054360 1.1375018 1.1375018 1.1375018 :EIG00016: 1.4471394 1.4471394 1.9644971 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4100377 -2.4100377 -0.7404159 -0.7404159 -0.1036236 -0.1036236 -0.1036236 -0.1036236 0.5808510 0.5808510 0.9183834 0.9183834 0.9805025 0.9805025 0.9805025 0.9805025 1.0364964 1.0364964 1.0993080 1.0993080 1.1229076 1.1229076 1.1229076 1.1229076 1.1237550 1.1237550 1.1237550 1.1237550 1.1590959 1.1590959 1.4500893 1.4500893 1.4500893 1.4500893 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.94553 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.127722 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1228 5.2750 0.6717 5.0544 0.0000 0.0000 0.0000 0.2536 0.4305 0.0000 0.0000 0.0000 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 -2.3809 5.1732 -0.4326 0.0156 -0.2688 0.0051 -0.3021 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: 0.1600 0.8072 0.1019 0.8781 0.6561 0.8664 5.0492 0.9822 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.252733424 :XSUM : SUM OF EIGENVALUES = -0.962642803 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.4843940321 Phidc= 117.567009488 Eimp-TrlogGimp= -42.9627084732 Tr(Sigma*G)/2-Phidc= -69.0826154556 = 22.7268250989 sum_i Sigma_oo(i)*n(i)/2= 55.7011510391 *n/2= 58.3410089004 :EORB -5.07747902944 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.328356862 Ry :2S 001: 2S -1688.515909378 Ry :2PP001: 2P* -1628.669593544 Ry :2P 001: 2P -1315.192113354 Ry :3S 001: 3S -428.254928202 Ry :3PP001: 3P* -401.167114616 Ry :3P 001: 3P -328.519187050 Ry :3DD001: 3D* -286.224068519 Ry :3D 001: 3D -271.676636288 Ry :4S 001: 4S -109.587136698 Ry :4PP001: 4P* -97.325928661 Ry :4P 001: 4P -78.178793924 Ry :4DD001: 4D* -58.837481903 Ry :4D 001: 4D -55.343492498 Ry :5S 001: 5S -23.591524339 Ry :5PP001: 5P* -18.760475553 Ry :5P 001: 5P -14.107338590 Ry :4FF001: 4F* -29.900940032 Ry :4F 001: 4F -28.973333086 Ry :5DD001: 5D* -7.060632604 Ry :5D 001: 5D -6.366637827 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99868133 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.631370 0.000000 8705645.130750 8710130.762121 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8721958 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.1264033 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99860 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9817074 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0182926 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1509197 :DIS : CHARGE DISTANCE ( 0.1509197 for atom 1 spin 1) 0.1509197 :BIG check (qbig,qrms,qtot) 0.503D-01 0.107D+00 0.151D+00 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.419088304374172E-006 1 :PLANE: INTERSTITIAL TOTAL 3.37072 DISTAN 0.353D-01 % :CHARG: CLM CHARGE TOTAL 16.15360 DISTAN 0.118D+00 % :REDuction and DMIX in Broyd: 0.8395 0.1679 :INFO : Dynamic rescale 0.683D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 32 :INFO : Bounds 0.624D-01 0.200D+00 0.312D+02 0.624D-01 :DIRM : MEMORY 8/8 RESCALE 6.834 RED 0.941 PRED 0.002 NEXT 0.003 :INFO : DMIXM and Projections 0.624D-01 0.321D-02 :DIRP : |BROYD|= 0.375D-02 |PRATT|= 0.651D-02 ANGLE= 33.0 DEGREES :DIRB : |BROYD|= 0.251D-01 |PRATT|= 0.747D-01 ANGLE= 24.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9792905 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0207095 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.94760698 ------- Pu.scf0 -------- --------- :ITE309:309. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59155E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9177498E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9177498E-04 :DEN : DENSITY INTEGRAL = -21881.91658728 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77429 -2.77429 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76906 -2.77429 -0.99477 v5,v5c,v5x -3.76906 -2.77429 -0.99477 :VZERY:v0,v0c,v0x -0.82198 0.00000 -0.82198 v5,v5c,v5x -0.82198 0.00000 -0.82198 :VZERX:v0,v0c,v0x -0.82198 0.00000 -0.82198 v5,v5c,v5x -0.82198 0.00000 -0.82198 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4314 E(BOTTOM)= -2.712 E(TOP)= -2.151 5 6 214 LOCAL ORBITAL :E1_0001: E( 1)= -0.3806 E(BOTTOM)= -1.072 E(TOP)= 0.311 4 5 199 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0186 E(BOTTOM)= 0.761 E(TOP)= 1.276 1 2 121 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.671 E(TOP)= -200.000 3 -1 86 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: -2.4088830 -0.3148957 -0.3148957 -0.3148957 0.5808019 :EIG00006: 0.9268244 1.0076557 1.0076557 1.0076557 1.1069184 :EIG00011: 1.1069184 1.1069184 1.1376190 1.1376190 1.1376190 :EIG00016: 1.4473813 1.4473813 1.9648511 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4088830 -2.4088830 -0.7394673 -0.7394673 -0.1028723 -0.1028723 -0.1028722 -0.1028722 0.5808019 0.5808019 0.9194135 0.9194135 0.9817752 0.9817752 0.9817752 0.9817752 1.0376838 1.0376838 1.1007582 1.1007582 1.1238820 1.1238820 1.1238820 1.1238820 1.1243547 1.1243547 1.1243547 1.1243547 1.1592013 1.1592013 1.4503271 1.4503271 1.4503271 1.4503271 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.94637 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.121187 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1229 5.2746 0.6742 5.0457 0.0000 0.0000 0.0000 0.2544 0.4322 0.0000 0.0000 0.0000 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 -2.3797 5.1722 -0.4318 0.0157 -0.2682 0.0052 -0.3014 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: 0.1601 0.8074 0.1024 0.8786 0.6585 0.8669 5.0405 0.9834 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.265755461 :XSUM : SUM OF EIGENVALUES = -0.949796944 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.4843940321 Phidc= 117.567009488 Eimp-TrlogGimp= -42.9627084732 Tr(Sigma*G)/2-Phidc= -69.0826154556 = 22.7268250989 sum_i Sigma_oo(i)*n(i)/2= 55.7011510391 *n/2= 58.3410089004 :EORB -5.07747902944 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.326390958 Ry :2S 001: 2S -1688.513785503 Ry :2PP001: 2P* -1628.667509055 Ry :2P 001: 2P -1315.189990129 Ry :3S 001: 3S -428.252610299 Ry :3PP001: 3P* -401.164807994 Ry :3P 001: 3P -328.516867064 Ry :3DD001: 3D* -286.221764227 Ry :3D 001: 3D -271.674324919 Ry :4S 001: 4S -109.584853822 Ry :4PP001: 4P* -97.323646273 Ry :4P 001: 4P -78.176520122 Ry :4DD001: 4D* -58.835205557 Ry :4D 001: 4D -55.341217543 Ry :5S 001: 5S -23.589284714 Ry :5PP001: 5P* -18.758254630 Ry :5P 001: 5P -14.105181235 Ry :4FF001: 4F* -29.898642622 Ry :4F 001: 4F -28.971036987 Ry :5DD001: 5D* -7.058575187 Ry :5D 001: 5D -6.364614300 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867990 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.100319 0.000000 8705645.166210 8710130.266529 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8787054 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.1198667 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99857 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9792905 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0207095 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1385667 :DIS : CHARGE DISTANCE ( 0.1385667 for atom 1 spin 1) 0.1385667 :BIG check (qbig,qrms,qtot) 0.462D-01 0.980D-01 0.139D+00 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.196266585768355E-006 1 :PLANE: INTERSTITIAL TOTAL 3.37073 DISTAN 0.324D-01 % :CHARG: CLM CHARGE TOTAL 16.15364 DISTAN 0.109D+00 % :REDuction and DMIX in Broyd: 0.8580 0.1716 :INFO : Dynamic rescale 0.683D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 33 :INFO : Bounds 0.679D-01 0.200D+00 0.231D+02 0.679D-01 :DIRM : MEMORY 8/8 RESCALE 6.828 RED 0.918 PRED 0.003 NEXT 0.004 :INFO : DMIXM and Projections 0.679D-01 0.433D-02 :DIRP : |BROYD|= 0.375D-02 |PRATT|= 0.651D-02 ANGLE= 33.8 DEGREES :DIRB : |BROYD|= 0.247D-01 |PRATT|= 0.747D-01 ANGLE= 25.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9769094 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0230906 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.94810363 ------- Pu.scf0 -------- --------- :ITE310:310. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59132E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9109875E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.9109875E-04 :DEN : DENSITY INTEGRAL = -21882.09952353 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77294 -2.77294 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76777 -2.77294 -0.99483 v5,v5c,v5x -3.76777 -2.77294 -0.99483 :VZERY:v0,v0c,v0x -0.82185 0.00000 -0.82185 v5,v5c,v5x -0.82185 0.00000 -0.82185 :VZERX:v0,v0c,v0x -0.82185 0.00000 -0.82185 v5,v5c,v5x -0.82185 0.00000 -0.82185 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4302 E(BOTTOM)= -2.711 E(TOP)= -2.150 5 6 209 LOCAL ORBITAL :E1_0001: E( 1)= -0.3797 E(BOTTOM)= -1.072 E(TOP)= 0.312 4 5 200 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0200 E(BOTTOM)= 0.762 E(TOP)= 1.278 1 2 123 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.671 E(TOP)= -200.000 3 -1 91 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: -2.4077454 -0.3140896 -0.3140896 -0.3140896 0.5807547 :EIG00006: 0.9278065 1.0088573 1.0088573 1.0088573 1.1083777 :EIG00011: 1.1083777 1.1083777 1.1377362 1.1377362 1.1377362 :EIG00016: 1.4476196 1.4476196 1.9652041 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4077454 -2.4077454 -0.7385323 -0.7385323 -0.1021315 -0.1021315 -0.1021315 -0.1021315 0.5807547 0.5807547 0.9204291 0.9204291 0.9830269 0.9830269 0.9830269 0.9830269 1.0388516 1.0388516 1.1021861 1.1021861 1.1240090 1.1240090 1.1240090 1.1240090 1.1257793 1.1257793 1.1257793 1.1257793 1.1593070 1.1593070 1.4505614 1.4505614 1.4505614 1.4505614 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.94719 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.114990 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1230 5.2744 0.6766 5.0372 0.0000 0.0000 0.0000 0.2552 0.4340 0.0000 0.0000 0.0000 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 -2.3785 5.1714 -0.4312 0.0157 -0.2675 0.0052 -0.3008 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: 0.1603 0.8076 0.1029 0.8792 0.6609 0.8674 5.0320 0.9845 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.278576099 :XSUM : SUM OF EIGENVALUES = -0.937161797 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.4843940321 Phidc= 117.567009488 Eimp-TrlogGimp= -42.9627084732 Tr(Sigma*G)/2-Phidc= -69.0826154556 = 22.7268250989 sum_i Sigma_oo(i)*n(i)/2= 55.7011510391 *n/2= 58.3410089004 :EORB -5.07747902944 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.324494704 Ry :2S 001: 2S -1688.511729999 Ry :2PP001: 2P* -1628.665493285 Ry :2P 001: 2P -1315.187935247 Ry :3S 001: 3S -428.250354832 Ry :3PP001: 3P* -401.162564529 Ry :3P 001: 3P -328.514608489 Ry :3DD001: 3D* -286.219523340 Ry :3D 001: 3D -271.672076493 Ry :4S 001: 4S -109.582618198 Ry :4PP001: 4P* -97.321411353 Ry :4P 001: 4P -78.174291541 Ry :4DD001: 4D* -58.832974923 Ry :4D 001: 4D -55.338987711 Ry :5S 001: 5S -23.587082536 Ry :5PP001: 5P* -18.756070681 Ry :5P 001: 5P -14.103059202 Ry :4FF001: 4F* -29.896391687 Ry :4F 001: 4F -28.968787040 Ry :5DD001: 5D* -7.056551063 Ry :5D 001: 5D -6.362623358 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867850 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4484.588867 0.000000 8705645.224755 8710129.813622 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8851074 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.1136685 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99878 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9769094 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0230906 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1265638 :DIS : CHARGE DISTANCE ( 0.1265638 for atom 1 spin 1) 0.1265638 :BIG check (qbig,qrms,qtot) 0.422D-01 0.895D-01 0.127D+00 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.947454951017885E-007 1 :PLANE: INTERSTITIAL TOTAL 3.37074 DISTAN 0.296D-01 % :CHARG: CLM CHARGE TOTAL 16.15368 DISTAN 0.991D-01 % :REDuction and DMIX in Broyd: 0.8764 0.1753 :INFO : Dynamic rescale 0.682D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 34 :INFO : Bounds 0.744D-01 0.200D+00 0.187D+02 0.744D-01 :DIRM : MEMORY 8/8 RESCALE 6.819 RED 0.913 PRED 0.004 NEXT 0.005 :INFO : DMIXM and Projections 0.744D-01 0.535D-02 :DIRP : |BROYD|= 0.677D-02 |PRATT|= 0.649D-02 ANGLE= 33.9 DEGREES :DIRB : |BROYD|= 0.447D-01 |PRATT|= 0.747D-01 ANGLE= 25.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9725817 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0274183 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.94861373 ------- Pu.scf0 -------- --------- :ITE311:311. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59090E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8988532E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8988532E-04 :DEN : DENSITY INTEGRAL = -21882.43093938 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.77050 -2.77050 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76541 -2.77050 -0.99491 v5,v5c,v5x -3.76541 -2.77050 -0.99491 :VZERY:v0,v0c,v0x -0.82161 0.00000 -0.82161 v5,v5c,v5x -0.82161 0.00000 -0.82161 :VZERX:v0,v0c,v0x -0.82161 0.00000 -0.82161 v5,v5c,v5x -0.82161 0.00000 -0.82161 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4281 E(BOTTOM)= -2.709 E(TOP)= -2.147 5 6 210 LOCAL ORBITAL :E1_0001: E( 1)= -0.3782 E(BOTTOM)= -1.070 E(TOP)= 0.314 4 5 198 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0225 E(BOTTOM)= 0.764 E(TOP)= 1.281 1 2 120 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.672 E(TOP)= -200.000 3 -1 90 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: -2.4056835 -0.3126295 -0.3126295 -0.3126295 0.5806662 :EIG00006: 0.9295848 1.0110324 1.0110324 1.0110324 1.1110228 :EIG00011: 1.1110228 1.1110228 1.1379469 1.1379469 1.1379469 :EIG00016: 1.4480485 1.4480485 1.9658477 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4056835 -2.4056835 -0.7368381 -0.7368381 -0.1007897 -0.1007897 -0.1007897 -0.1007897 0.5806662 0.5806662 0.9222677 0.9222677 0.9852930 0.9852930 0.9852930 0.9852930 1.0409650 1.0409650 1.1047745 1.1047745 1.1242373 1.1242373 1.1242373 1.1242373 1.1283614 1.1283614 1.1283614 1.1283614 1.1594967 1.1594967 1.4509833 1.4509833 1.4509833 1.4509833 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.94869 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.103409 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1233 5.2739 0.6811 5.0214 0.0000 0.0000 0.0000 0.2565 0.4371 0.0000 0.0000 0.0000 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 -2.3764 5.1700 -0.4299 0.0157 -0.2664 0.0052 -0.2996 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: 0.1606 0.8080 0.1039 0.8803 0.6653 0.8682 5.0162 0.9865 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.301760845 :XSUM : SUM OF EIGENVALUES = -0.914337210 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.4843940321 Phidc= 117.567009488 Eimp-TrlogGimp= -42.9627084732 Tr(Sigma*G)/2-Phidc= -69.0826154556 = 22.7268250989 sum_i Sigma_oo(i)*n(i)/2= 55.7011510391 *n/2= 58.3410089004 :EORB -5.07747902944 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.321068674 Ry :2S 001: 2S -1688.508014253 Ry :2PP001: 2P* -1628.661849851 Ry :2P 001: 2P -1315.184220616 Ry :3S 001: 3S -428.246273124 Ry :3PP001: 3P* -401.158504955 Ry :3P 001: 3P -328.510520668 Ry :3DD001: 3D* -286.215468574 Ry :3D 001: 3D -271.668007823 Ry :4S 001: 4S -109.578565866 Ry :4PP001: 4P* -97.317360398 Ry :4P 001: 4P -78.170251235 Ry :4DD001: 4D* -58.828931119 Ry :4D 001: 4D -55.334945147 Ry :5S 001: 5S -23.583088867 Ry :5PP001: 5P* -18.752110116 Ry :5P 001: 5P -14.099211044 Ry :4FF001: 4F* -29.892311368 Ry :4F 001: 4F -28.964708397 Ry :5DD001: 5D* -7.052880586 Ry :5D 001: 5D -6.359013094 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867594 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4483.629658 0.000000 8705645.338869 8710128.968528 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8967330 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.1020855 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99882 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9725817 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0274183 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1045074 :DIS : CHARGE DISTANCE ( 0.1045074 for atom 1 spin 1) 0.1045074 :BIG check (qbig,qrms,qtot) 0.348D-01 0.739D-01 0.105D+00 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.771202648403868E-007 1 :PLANE: INTERSTITIAL TOTAL 3.37073 DISTAN 0.244D-01 % :CHARG: CLM CHARGE TOTAL 16.15374 DISTAN 0.818D-01 % :REDuction and DMIX in Broyd: 0.9114 0.1823 :INFO : Dynamic rescale 0.717D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 35 :INFO : Bounds 0.901D-01 0.200D+00 0.137D+02 0.901D-01 :DIRM : MEMORY 8/8 RESCALE 7.175 RED 0.826 PRED 0.005 NEXT 0.007 :INFO : DMIXM and Projections 0.901D-01 0.731D-02 :DIRP : |BROYD|= 0.489D-02 |PRATT|= 0.682D-02 ANGLE= 34.8 DEGREES :DIRB : |BROYD|= 0.301D-01 |PRATT|= 0.747D-01 ANGLE= 24.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9696660 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0303340 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.94959691 ------- Pu.scf0 -------- --------- :ITE312:312. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59061E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8907591E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8907591E-04 :DEN : DENSITY INTEGRAL = -21882.65577728 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76888 -2.76888 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76384 -2.76888 -0.99496 v5,v5c,v5x -3.76384 -2.76888 -0.99496 :VZERY:v0,v0c,v0x -0.82145 0.00000 -0.82145 v5,v5c,v5x -0.82145 0.00000 -0.82145 :VZERX:v0,v0c,v0x -0.82145 0.00000 -0.82145 v5,v5c,v5x -0.82145 0.00000 -0.82145 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4267 E(BOTTOM)= -2.708 E(TOP)= -2.146 5 6 216 LOCAL ORBITAL :E1_0001: E( 1)= -0.3771 E(BOTTOM)= -1.070 E(TOP)= 0.315 4 5 195 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0242 E(BOTTOM)= 0.766 E(TOP)= 1.283 1 2 125 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.672 E(TOP)= -200.000 3 -1 90 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: -2.4042841 -0.3116377 -0.3116377 -0.3116377 0.5806091 :EIG00006: 0.9307941 1.0125063 1.0125063 1.0125063 1.1128176 :EIG00011: 1.1128176 1.1128176 1.1380938 1.1380938 1.1380938 :EIG00016: 1.4483408 1.4483408 1.9662931 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4042841 -2.4042841 -0.7356878 -0.7356878 -0.0998781 -0.0998781 -0.0998781 -0.0998781 0.5806091 0.5806091 0.9235176 0.9235176 0.9868287 0.9868287 0.9868287 0.9868287 1.0423970 1.0423970 1.1065312 1.1065312 1.1243961 1.1243961 1.1243961 1.1243961 1.1301135 1.1301135 1.1301135 1.1301135 1.1596294 1.1596294 1.4512708 1.4512708 1.4512708 1.4512708 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.94971 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.095296 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1234 5.2735 0.6841 5.0105 0.0000 0.0000 0.0000 0.2575 0.4392 0.0000 0.0000 0.0000 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 -2.3749 5.1690 -0.4290 0.0158 -0.2657 0.0052 -0.2988 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: 0.1608 0.8083 0.1045 0.8810 0.6683 0.8688 5.0053 0.9878 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.317464323 :XSUM : SUM OF EIGENVALUES = -0.898900678 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.4843940321 Phidc= 117.567009488 Eimp-TrlogGimp= -42.9627084732 Tr(Sigma*G)/2-Phidc= -69.0826154556 = 22.7268250989 sum_i Sigma_oo(i)*n(i)/2= 55.7011510391 *n/2= 58.3410089004 :EORB -5.07747902944 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.318753751 Ry :2S 001: 2S -1688.505502532 Ry :2PP001: 2P* -1628.659387295 Ry :2P 001: 2P -1315.181709622 Ry :3S 001: 3S -428.243509500 Ry :3PP001: 3P* -401.155756793 Ry :3P 001: 3P -328.507752242 Ry :3DD001: 3D* -286.212723867 Ry :3D 001: 3D -271.665253394 Ry :4S 001: 4S -109.575813234 Ry :4PP001: 4P* -97.314608838 Ry :4P 001: 4P -78.167505895 Ry :4DD001: 4D* -58.826183743 Ry :4D 001: 4D -55.332198383 Ry :5S 001: 5S -23.580376531 Ry :5PP001: 5P* -18.749420432 Ry :5P 001: 5P -14.096598422 Ry :4FF001: 4F* -29.889539786 Ry :4F 001: 4F -28.961937815 Ry :5DD001: 5D* -7.050389020 Ry :5D 001: 5D -6.356562529 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867421 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4482.986448 0.000000 8705645.423142 8710128.409589 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9046625 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0939706 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99863 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9696660 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0303340 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0893851 :DIS : CHARGE DISTANCE ( 0.0893851 for atom 1 spin 1) 0.0893851 :BIG check (qbig,qrms,qtot) 0.298D-01 0.632D-01 0.894D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.964489771547466E-007 1 :PLANE: INTERSTITIAL TOTAL 3.37073 DISTAN 0.209D-01 % :CHARG: CLM CHARGE TOTAL 16.15379 DISTAN 0.700D-01 % :REDuction and DMIX in Broyd: 0.9363 0.1873 :INFO : Dynamic rescale 0.729D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 36 :INFO : Bounds 0.105D+00 0.200D+00 0.951D+01 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 7.294 RED 0.855 PRED 0.007 NEXT 0.011 :INFO : DMIXM and Projections 0.105D+00 0.105D-01 :DIRP : |BROYD|= 0.901D-02 |PRATT|= 0.695D-02 ANGLE= 34.9 DEGREES :DIRB : |BROYD|= 0.540D-01 |PRATT|= 0.747D-01 ANGLE= 24.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9644825 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0355175 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.95032811 ------- Pu.scf0 -------- --------- :ITE313:313. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59012E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8762746E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8762746E-04 :DEN : DENSITY INTEGRAL = -21883.06164885 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76600 -2.76600 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76106 -2.76600 -0.99506 v5,v5c,v5x -3.76106 -2.76600 -0.99506 :VZERY:v0,v0c,v0x -0.82116 0.00000 -0.82116 v5,v5c,v5x -0.82116 0.00000 -0.82116 :VZERX:v0,v0c,v0x -0.82116 0.00000 -0.82116 v5,v5c,v5x -0.82116 0.00000 -0.82116 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4241 E(BOTTOM)= -2.705 E(TOP)= -2.143 5 6 213 LOCAL ORBITAL :E1_0001: E( 1)= -0.3753 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 192 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0273 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 123 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 91 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: -2.4017684 -0.3098529 -0.3098529 -0.3098529 0.5805176 :EIG00006: 0.9329654 1.0151548 1.0151548 1.0151548 1.1160435 :EIG00011: 1.1160435 1.1160435 1.1383653 1.1383653 1.1383653 :EIG00016: 1.4488732 1.4488732 1.9671073 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4017684 -2.4017684 -0.7336192 -0.7336192 -0.0982371 -0.0982371 -0.0982371 -0.0982371 0.5805176 0.5805176 0.9257612 0.9257612 0.9895879 0.9895879 0.9895879 0.9895879 1.0449701 1.0449701 1.1096893 1.1096893 1.1246888 1.1246888 1.1246888 1.1246888 1.1332629 1.1332629 1.1332629 1.1332629 1.1598756 1.1598756 1.4517946 1.4517946 1.4517946 1.4517946 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95156 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080922 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1237 5.2729 0.6895 4.9909 0.0000 0.0000 0.0000 0.2593 0.4431 0.0000 0.0000 0.0000 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: 1.9626 -2.3723 5.1672 -0.4275 0.0158 -0.2643 0.0052 -0.2974 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: 0.1611 0.8087 0.1057 0.8823 0.6737 0.8699 4.9858 0.9903 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.345674425 :XSUM : SUM OF EIGENVALUES = -1.087645140 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.4843940321 Phidc= 117.567009488 Eimp-TrlogGimp= -42.9627084732 Tr(Sigma*G)/2-Phidc= -69.0826154556 = 22.7268250989 sum_i Sigma_oo(i)*n(i)/2= 55.7011510391 *n/2= 58.3410089004 :EORB -5.07747902944 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314545242 Ry :2S 001: 2S -1688.500944554 Ry :2PP001: 2P* -1628.654916594 Ry :2P 001: 2P -1315.177152959 Ry :3S 001: 3S -428.238508346 Ry :3PP001: 3P* -401.150782487 Ry :3P 001: 3P -328.502743535 Ry :3DD001: 3D* -286.207755481 Ry :3D 001: 3D -271.660268133 Ry :4S 001: 4S -109.570846991 Ry :4PP001: 4P* -97.309644300 Ry :4P 001: 4P -78.162554893 Ry :4DD001: 4D* -58.821228643 Ry :4D 001: 4D -55.327245040 Ry :5S 001: 5S -23.575495830 Ry :5PP001: 5P* -18.744580979 Ry :5P 001: 5P -14.091898842 Ry :4FF001: 4F* -29.884540849 Ry :4F 001: 4F -28.956941015 Ry :5DD001: 5D* -7.045908085 Ry :5D 001: 5D -6.352155637 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867109 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4481.804137 0.000000 8705645.546360 8710127.350497 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9189682 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0795931 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99856 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9644825 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0355175 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0622308 :DIS : CHARGE DISTANCE ( 0.0622308 for atom 1 spin 1) 0.0622308 :BIG check (qbig,qrms,qtot) 0.207D-01 0.440D-01 0.622D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.415102226671132E-007 1 :PLANE: INTERSTITIAL TOTAL 3.37083 DISTAN 0.146D-01 % :CHARG: CLM CHARGE TOTAL 16.15387 DISTAN 0.487D-01 % :REDuction and DMIX in Broyd: 0.9830 0.1966 :INFO : Dynamic rescale 0.884D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 37 :INFO : Bounds 0.151D+00 0.200D+00 0.581D+01 0.151D+00 :DIRM : MEMORY 8/8 RESCALE 8.838 RED 0.696 PRED 0.011 NEXT 0.017 :INFO : DMIXM and Projections 0.151D+00 0.172D-01 :DIRP : |BROYD|= 0.251D-01 |PRATT|= 0.844D-02 ANGLE= 34.0 DEGREES :DIRB : |BROYD|= 0.125D+00 |PRATT|= 0.749D-01 ANGLE= 24.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.151 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9526142 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0473858 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.95173993 ------- Pu.scf0 -------- --------- :ITE314:314. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58898E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8432710E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8432710E-04 :DEN : DENSITY INTEGRAL = -21883.99728665 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.75941 -2.75941 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75471 -2.75941 -0.99530 v5,v5c,v5x -3.75471 -2.75941 -0.99530 :VZERY:v0,v0c,v0x -0.82050 0.00000 -0.82050 v5,v5c,v5x -0.82050 0.00000 -0.82050 :VZERX:v0,v0c,v0x -0.82050 0.00000 -0.82050 v5,v5c,v5x -0.82050 0.00000 -0.82050 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4182 E(BOTTOM)= -2.700 E(TOP)= -2.136 5 6 216 LOCAL ORBITAL :E1_0001: E( 1)= -0.3710 E(BOTTOM)= -1.065 E(TOP)= 0.323 4 5 201 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0343 E(BOTTOM)= 0.774 E(TOP)= 1.295 1 2 126 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.675 E(TOP)= -200.000 3 -1 93 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: -2.3959922 -0.3057550 -0.3057550 -0.3057550 0.5803183 :EIG00006: 0.9379253 1.0212252 1.0212252 1.0212252 1.1234510 :EIG00011: 1.1234510 1.1234510 1.1389900 1.1389900 1.1389900 :EIG00016: 1.4500991 1.4500991 1.9690084 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.3959922 -2.3959922 -0.7288695 -0.7288695 -0.0944692 -0.0944692 -0.0944692 -0.0944692 0.5803183 0.5803183 0.9308854 0.9308854 0.9959124 0.9959124 0.9959124 0.9959124 1.0508664 1.0508664 1.1169429 1.1169429 1.1253621 1.1253621 1.1253621 1.1253621 1.1404957 1.1404957 1.1404957 1.1404957 1.1604423 1.1604423 1.4530009 1.4530009 1.4530009 1.4530009 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95582 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048157 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1243 5.2715 0.7021 4.9463 0.0000 0.0000 0.0000 0.2633 0.4520 0.0000 0.0000 0.0000 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: 1.9624 -2.3663 5.1631 -0.4240 0.0160 -0.2612 0.0052 -0.2941 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: 0.1618 0.8099 0.1085 0.8853 0.6862 0.8723 4.9411 0.9959 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.410152018 :XSUM : SUM OF EIGENVALUES = -1.025519505 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.4843940321 Phidc= 117.567009488 Eimp-TrlogGimp= -42.9627084732 Tr(Sigma*G)/2-Phidc= -69.0826154556 = 22.7268250989 sum_i Sigma_oo(i)*n(i)/2= 55.7011510391 *n/2= 58.3410089004 :EORB -5.07747902944 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.304782889 Ry :2S 001: 2S -1688.490387960 Ry :2PP001: 2P* -1628.644558269 Ry :2P 001: 2P -1315.166599416 Ry :3S 001: 3S -428.226954136 Ry :3PP001: 3P* -401.139287902 Ry :3P 001: 3P -328.491174369 Ry :3DD001: 3D* -286.196273854 Ry :3D 001: 3D -271.648749038 Ry :4S 001: 4S -109.559406275 Ry :4PP001: 4P* -97.298206998 Ry :4P 001: 4P -78.151153555 Ry :4DD001: 4D* -58.809816883 Ry :4D 001: 4D -55.315838640 Ry :5S 001: 5S -23.564274334 Ry :5PP001: 5P* -18.733454791 Ry :5P 001: 5P -14.081095944 Ry :4FF001: 4F* -29.873027469 Ry :4F 001: 4F -28.945433242 Ry :5DD001: 5D* -7.035609106 Ry :5D 001: 5D -6.342027316 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866388 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4479.099412 0.000000 8705645.773895 8710124.873308 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9519431 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0468208 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99876 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9526142 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0473858 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008542 :DIS : CHARGE DISTANCE ( 0.0008542 for atom 1 spin 1) 0.0008542 :BIG check (qbig,qrms,qtot) 0.285D-03 0.604D-03 0.854D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.616170712550280E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37112 DISTAN 0.564D-03 % :CHARG: CLM CHARGE TOTAL 16.15405 DISTAN 0.634D-03 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.800D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 38 :INFO : Bounds 0.303D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 8.003 RED 0.014 PRED 0.017 NEXT 0.978 :INFO : DMIXM and Projections 0.102D+00 0.978D+00 :DIRP : |BROYD|= 0.252D-03 |PRATT|= 0.200D-03 ANGLE= 10.9 DEGREES :DIRB : |BROYD|= 0.765D-03 |PRATT|= 0.684D-03 ANGLE= 7.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9526726 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0473274 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.95545399 ------- Pu.scf0 -------- --------- :ITE315:315. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58899E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8432396E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8432396E-04 :DEN : DENSITY INTEGRAL = -21884.00102239 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.75945 -2.75945 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75475 -2.75945 -0.99530 v5,v5c,v5x -3.75475 -2.75945 -0.99530 :VZERY:v0,v0c,v0x -0.82050 0.00000 -0.82050 v5,v5c,v5x -0.82050 0.00000 -0.82050 :VZERX:v0,v0c,v0x -0.82050 0.00000 -0.82050 v5,v5c,v5x -0.82050 0.00000 -0.82050 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4182 E(BOTTOM)= -2.700 E(TOP)= -2.136 5 6 217 LOCAL ORBITAL :E1_0001: E( 1)= -0.3710 E(BOTTOM)= -1.065 E(TOP)= 0.323 4 5 202 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0343 E(BOTTOM)= 0.774 E(TOP)= 1.295 1 2 130 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.675 E(TOP)= -200.000 3 -1 90 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: -2.3959841 -0.3057476 -0.3057476 -0.3057476 0.5803274 :EIG00006: 0.9379372 1.0212357 1.0212357 1.0212357 1.1234623 :EIG00011: 1.1234623 1.1234623 1.1389987 1.1389987 1.1389987 :EIG00016: 1.4501074 1.4501074 1.9690196 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.3959841 -2.3959841 -0.7288622 -0.7288622 -0.0944617 -0.0944617 -0.0944617 -0.0944617 0.5803274 0.5803274 0.9308974 0.9308974 0.9959232 0.9959232 0.9959232 0.9959232 1.0508768 1.0508768 1.1169542 1.1169542 1.1253708 1.1253708 1.1253708 1.1253708 1.1405068 1.1405068 1.1405068 1.1405068 1.1604510 1.1604510 1.4530092 1.4530092 1.4530092 1.4530092 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95584 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048138 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1243 5.2716 0.7021 4.9463 0.0000 0.0000 0.0000 0.2633 0.4520 0.0000 0.0000 0.0000 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: 1.9624 -2.3663 5.1631 -0.4240 0.0160 -0.2612 0.0052 -0.2941 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: 0.1618 0.8099 0.1085 0.8853 0.6862 0.8723 4.9411 0.9959 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.410299786 :XSUM : SUM OF EIGENVALUES = -1.025368793 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.4843940321 Phidc= 117.567009488 Eimp-TrlogGimp= -42.9627084732 Tr(Sigma*G)/2-Phidc= -69.0826154556 = 22.7268250989 sum_i Sigma_oo(i)*n(i)/2= 55.7011510391 *n/2= 58.3410089004 :EORB -5.07747902944 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.304709204 Ry :2S 001: 2S -1688.490318889 Ry :2PP001: 2P* -1628.644488037 Ry :2P 001: 2P -1315.166530332 Ry :3S 001: 3S -428.226894010 Ry :3PP001: 3P* -401.139226904 Ry :3P 001: 3P -328.491115196 Ry :3DD001: 3D* -286.196212636 Ry :3D 001: 3D -271.648688366 Ry :4S 001: 4S -109.559360237 Ry :4PP001: 4P* -97.298160765 Ry :4P 001: 4P -78.151109831 Ry :4DD001: 4D* -58.809772813 Ry :4D 001: 4D -55.315795303 Ry :5S 001: 5S -23.564247476 Ry :5PP001: 5P* -18.733428930 Ry :5P 001: 5P -14.081073358 Ry :4FF001: 4F* -29.872983253 Ry :4F 001: 4F -28.945389398 Ry :5DD001: 5D* -7.035589306 Ry :5D 001: 5D -6.342008428 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866387 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4479.091586 0.000000 8705645.739964 8710124.831550 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9519428 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0468019 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99874 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9526726 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0473274 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007174 :DIS : CHARGE DISTANCE ( 0.0007174 for atom 1 spin 1) 0.0007174 :BIG check (qbig,qrms,qtot) 0.239D-03 0.507D-03 0.717D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.979491078101265E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37119 DISTAN 0.512D-03 % :CHARG: CLM CHARGE TOTAL 16.15405 DISTAN 0.548D-03 % :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.732D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 39 :INFO : Bounds 0.118D+00 0.200D+00 0.251D+00 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 7.324 RED 0.868 PRED 0.978 NEXT 0.398 :INFO : DMIXM and Projections 0.118D+00 0.398D+00 :DIRP : |BROYD|= 0.139D-02 |PRATT|= 0.191D-03 ANGLE= 8.1 DEGREES :DIRB : |BROYD|= 0.460D-02 |PRATT|= 0.680D-03 ANGLE= 5.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9530772 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0469228 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.95545171 ------- Pu.scf0 -------- --------- :ITE316:316. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58903E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8433879E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8433879E-04 :DEN : DENSITY INTEGRAL = -21884.01722414 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.75974 -2.75974 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75505 -2.75974 -0.99532 v5,v5c,v5x -3.75505 -2.75974 -0.99532 :VZERY:v0,v0c,v0x -0.82053 0.00000 -0.82053 v5,v5c,v5x -0.82053 0.00000 -0.82053 :VZERX:v0,v0c,v0x -0.82053 0.00000 -0.82053 v5,v5c,v5x -0.82053 0.00000 -0.82053 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4182 E(BOTTOM)= -2.700 E(TOP)= -2.136 5 6 215 LOCAL ORBITAL :E1_0001: E( 1)= -0.3709 E(BOTTOM)= -1.065 E(TOP)= 0.323 4 5 196 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0343 E(BOTTOM)= 0.774 E(TOP)= 1.295 1 2 131 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.675 E(TOP)= -200.000 3 -1 91 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: -2.3959649 -0.3057233 -0.3057233 -0.3057233 0.5803827 :EIG00006: 0.9379829 1.0212681 1.0212681 1.0212681 1.1234915 :EIG00011: 1.1234915 1.1234915 1.1390482 1.1390482 1.1390482 :EIG00016: 1.4501513 1.4501513 1.9690764 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.3959649 -2.3959649 -0.7288417 -0.7288417 -0.0944355 -0.0944355 -0.0944355 -0.0944355 0.5803827 0.5803827 0.9309425 0.9309425 0.9959555 0.9959555 0.9959555 0.9959555 1.0509092 1.0509092 1.1169842 1.1169842 1.1254199 1.1254199 1.1254199 1.1254199 1.1405361 1.1405361 1.1405361 1.1405361 1.1605010 1.1605010 1.4530532 1.4530532 1.4530532 1.4530532 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95864 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.032094 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1249 5.2731 0.7114 4.9188 0.0000 0.0000 0.0000 0.2663 0.4584 0.0000 0.0000 0.0000 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: 1.9624 -2.3663 5.1631 -0.4240 0.0160 -0.2611 0.0052 -0.2941 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: 0.1625 0.8101 0.1101 0.8856 0.6954 0.8727 4.9135 0.9960 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.405866878 :XSUM : SUM OF EIGENVALUES = -0.979630113 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.8886396075 Phidc= 117.982337328 Eimp-TrlogGimp= -43.6849140993 Tr(Sigma*G)/2-Phidc= -69.0936977201 = 22.8098492474 sum_i Sigma_oo(i)*n(i)/2= 56.0892334519 *n/2= 58.7609900849 :EORB -5.07829356093 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.304350813 Ry :2S 001: 2S -1688.489990575 Ry :2PP001: 2P* -1628.644152211 Ry :2P 001: 2P -1315.166201916 Ry :3S 001: 3S -428.226619547 Ry :3PP001: 3P* -401.138947402 Ry :3P 001: 3P -328.490845918 Ry :3DD001: 3D* -286.195931923 Ry :3D 001: 3D -271.648410791 Ry :4S 001: 4S -109.559160330 Ry :4PP001: 4P* -97.297959798 Ry :4P 001: 4P -78.150922041 Ry :4DD001: 4D* -58.809583283 Ry :4D 001: 4D -55.315609673 Ry :5S 001: 5S -23.564150797 Ry :5PP001: 5P* -18.733337256 Ry :5P 001: 5P -14.080998097 Ry :4FF001: 4F* -29.872793641 Ry :4F 001: 4F -28.945201752 Ry :5DD001: 5D* -7.035526934 Ry :5D 001: 5D -6.341950241 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866385 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4480.304844 0.000000 8705645.554110 8710125.858954 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9678128 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0307580 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99857 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9530772 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0469228 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0221490 :DIS : CHARGE DISTANCE ( 0.0221490 for atom 1 spin 1) 0.0221490 :BIG check (qbig,qrms,qtot) 0.738D-02 0.157D-01 0.221D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.862692346677969E-008 1 :PLANE: INTERSTITIAL TOTAL 3.37167 DISTAN 0.502D-02 % :CHARG: CLM CHARGE TOTAL 16.15405 DISTAN 0.173D-01 % :REDuction and DMIX in Broyd: 1.0567 0.2000 :INFO : Dynamic rescale 0.733D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 40 :INFO : Bounds 0.589D-01 0.200D+00 0.464D+01 0.589D-01 :DIRM : MEMORY 8/8 RESCALE 7.332 RED 9.999 PRED 0.398 NEXT 0.022 :INFO : DMIXM and Projections 0.589D-01 0.216D-01 :DIRP : |BROYD|= 0.551D-02 |PRATT|= 0.938D-03 ANGLE= 43.0 DEGREES :DIRB : |BROYD|= 0.326D-01 |PRATT|= 0.103D-01 ANGLE= 23.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9561455 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0438545 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96122882 ------- Pu.scf0 -------- --------- :ITE317:317. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58933E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8521292E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8521292E-04 :DEN : DENSITY INTEGRAL = -21883.76487299 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76143 -2.76143 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75668 -2.76143 -0.99525 v5,v5c,v5x -3.75668 -2.76143 -0.99525 :VZERY:v0,v0c,v0x -0.82070 0.00000 -0.82070 v5,v5c,v5x -0.82070 0.00000 -0.82070 :VZERX:v0,v0c,v0x -0.82070 0.00000 -0.82070 v5,v5c,v5x -0.82070 0.00000 -0.82070 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4198 E(BOTTOM)= -2.702 E(TOP)= -2.138 5 6 209 LOCAL ORBITAL :E1_0001: E( 1)= -0.3721 E(BOTTOM)= -1.066 E(TOP)= 0.322 4 5 199 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0325 E(BOTTOM)= 0.773 E(TOP)= 1.292 1 2 128 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.674 E(TOP)= -200.000 3 -1 92 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: -2.3975012 -0.3068150 -0.3068150 -0.3068150 0.5804243 :EIG00006: 0.9366599 1.0196531 1.0196531 1.0196531 1.1215199 :EIG00011: 1.1215199 1.1215199 1.1388727 1.1388727 1.1388727 :EIG00016: 1.4498179 1.4498179 1.9685557 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.3975012 -2.3975012 -0.7301057 -0.7301057 -0.0954400 -0.0954400 -0.0954400 -0.0954400 0.5804243 0.5804243 0.9295763 0.9295763 0.9942730 0.9942730 0.9942730 0.9942730 1.0493405 1.0493405 1.1150530 1.1150530 1.1252316 1.1252316 1.1252316 1.1252316 1.1386108 1.1386108 1.1386108 1.1386108 1.1603407 1.1603407 1.4527251 1.4527251 1.4527251 1.4527251 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95748 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.040982 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1248 5.2734 0.7080 4.9309 0.0000 0.0000 0.0000 0.2652 0.4560 0.0000 0.0000 0.0000 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: 1.9625 -2.3679 5.1641 -0.4249 0.0159 -0.2620 0.0052 -0.2950 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: 0.1623 0.8098 0.1093 0.8848 0.6921 0.8720 4.9257 0.9945 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.388725680 :XSUM : SUM OF EIGENVALUES = -0.996067108 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.8886396075 Phidc= 117.982337328 Eimp-TrlogGimp= -43.6849140993 Tr(Sigma*G)/2-Phidc= -69.0936977201 = 22.8098492474 sum_i Sigma_oo(i)*n(i)/2= 56.0892334519 *n/2= 58.7609900849 :EORB -5.07829356093 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.307031898 Ry :2S 001: 2S -1688.492874972 Ry :2PP001: 2P* -1628.646985893 Ry :2P 001: 2P -1315.169085531 Ry :3S 001: 3S -428.229754917 Ry :3PP001: 3P* -401.142068221 Ry :3P 001: 3P -328.493983957 Ry :3DD001: 3D* -286.199049628 Ry :3D 001: 3D -271.651537642 Ry :4S 001: 4S -109.562246798 Ry :4PP001: 4P* -97.301045626 Ry :4P 001: 4P -78.153994945 Ry :4DD001: 4D* -58.812659399 Ry :4D 001: 4D -55.318683365 Ry :5S 001: 5S -23.567152428 Ry :5PP001: 5P* -18.736312295 Ry :5P 001: 5P -14.083883095 Ry :4FF001: 4F* -29.875896722 Ry :4F 001: 4F -28.948302843 Ry :5DD001: 5D* -7.038274887 Ry :5D 001: 5D -6.344651828 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866577 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4481.035853 0.000000 8705645.541084 8710126.576937 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9590032 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0396481 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99865 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9561455 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0438545 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0054513 :DIS : CHARGE DISTANCE ( 0.0054513 for atom 1 spin 1) 0.0054513 :BIG check (qbig,qrms,qtot) 0.182D-02 0.385D-02 0.545D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.002183577069858E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37151 DISTAN 0.133D-02 % :CHARG: CLM CHARGE TOTAL 16.15400 DISTAN 0.422D-02 % :REDuction and DMIX in Broyd: 1.0892 0.2000 :INFO : Dynamic rescale 0.732D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 41 :INFO : Bounds 0.118D+00 0.200D+00 0.120D+01 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 7.318 RED 0.245 PRED 0.022 NEXT 0.083 :INFO : DMIXM and Projections 0.118D+00 0.833D-01 :DIRP : |BROYD|= 0.492D-03 |PRATT|= 0.495D-03 ANGLE= 45.1 DEGREES :DIRB : |BROYD|= 0.340D-02 |PRATT|= 0.504D-02 ANGLE= 23.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9564984 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0435016 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96015282 ------- Pu.scf0 -------- --------- :ITE318:318. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58936E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8531937E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8531937E-04 :DEN : DENSITY INTEGRAL = -21883.73813751 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76161 -2.76161 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75686 -2.76161 -0.99525 v5,v5c,v5x -3.75686 -2.76161 -0.99525 :VZERY:v0,v0c,v0x -0.82072 0.00000 -0.82072 v5,v5c,v5x -0.82072 0.00000 -0.82072 :VZERX:v0,v0c,v0x -0.82072 0.00000 -0.82072 v5,v5c,v5x -0.82072 0.00000 -0.82072 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4199 E(BOTTOM)= -2.702 E(TOP)= -2.138 5 6 212 LOCAL ORBITAL :E1_0001: E( 1)= -0.3722 E(BOTTOM)= -1.066 E(TOP)= 0.322 4 5 193 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0323 E(BOTTOM)= 0.772 E(TOP)= 1.292 1 2 124 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.674 E(TOP)= -200.000 3 -1 92 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: -2.3976630 -0.3069293 -0.3069293 -0.3069293 0.5804315 :EIG00006: 0.9365208 1.0194839 1.0194839 1.0194839 1.1213121 :EIG00011: 1.1213121 1.1213121 1.1388563 1.1388563 1.1388563 :EIG00016: 1.4497852 1.4497852 1.9685025 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.3976630 -2.3976630 -0.7302384 -0.7302384 -0.0955449 -0.0955449 -0.0955449 -0.0955449 0.5804315 0.5804315 0.9294327 0.9294327 0.9940965 0.9940965 0.9940965 0.9940965 1.0491762 1.0491762 1.1148494 1.1148494 1.1252138 1.1252138 1.1252138 1.1252138 1.1384080 1.1384080 1.1384080 1.1384080 1.1603259 1.1603259 1.4526929 1.4526929 1.4526929 1.4526929 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95736 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.041805 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1247 5.2735 0.7076 4.9320 0.0000 0.0000 0.0000 0.2651 0.4558 0.0000 0.0000 0.0000 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: 1.9625 -2.3681 5.1643 -0.4250 0.0159 -0.2621 0.0052 -0.2951 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: 0.1623 0.8098 0.1092 0.8847 0.6917 0.8719 4.9268 0.9944 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.386928006 :XSUM : SUM OF EIGENVALUES = -0.997789273 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.8886396075 Phidc= 117.982337328 Eimp-TrlogGimp= -43.6849140993 Tr(Sigma*G)/2-Phidc= -69.0936977201 = 22.8098492474 sum_i Sigma_oo(i)*n(i)/2= 56.0892334519 *n/2= 58.7609900849 :EORB -5.07829356093 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.307319088 Ry :2S 001: 2S -1688.493183486 Ry :2PP001: 2P* -1628.647289160 Ry :2P 001: 2P -1315.169393965 Ry :3S 001: 3S -428.230088675 Ry :3PP001: 3P* -401.142400537 Ry :3P 001: 3P -328.494317895 Ry :3DD001: 3D* -286.199381680 Ry :3D 001: 3D -271.651870591 Ry :4S 001: 4S -109.562573928 Ry :4PP001: 4P* -97.301372710 Ry :4P 001: 4P -78.154320376 Ry :4DD001: 4D* -58.812985226 Ry :4D 001: 4D -55.319008854 Ry :5S 001: 5S -23.567468918 Ry :5PP001: 5P* -18.736625924 Ry :5P 001: 5P -14.084187065 Ry :4FF001: 4F* -29.876225405 Ry :4F 001: 4F -28.948631277 Ry :5DD001: 5D* -7.038564379 Ry :5D 001: 5D -6.344936420 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866598 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4481.121163 0.000000 8705645.542659 8710126.663823 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9580768 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0404708 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99855 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9564984 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0435016 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0038015 :DIS : CHARGE DISTANCE ( 0.0038015 for atom 1 spin 1) 0.0038015 :BIG check (qbig,qrms,qtot) 0.127D-02 0.269D-02 0.380D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.224051512272556E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37154 DISTAN 0.104D-02 % :CHARG: CLM CHARGE TOTAL 16.15400 DISTAN 0.293D-02 % :REDuction and DMIX in Broyd: 1.0924 0.2000 :INFO : Dynamic rescale 0.727D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 42 :INFO : Bounds 0.169D+00 0.200D+00 0.899D+00 0.169D+00 :DIRM : MEMORY 8/8 RESCALE 7.267 RED 0.696 PRED 0.083 NEXT 0.111 :INFO : DMIXM and Projections 0.169D+00 0.111D+00 :DIRP : |BROYD|= 0.581D-03 |PRATT|= 0.552D-03 ANGLE= 75.2 DEGREES :DIRB : |BROYD|= 0.184D-02 |PRATT|= 0.504D-02 ANGLE= 147.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.169 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9563907 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0436093 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96004810 ------- Pu.scf0 -------- --------- :ITE319:319. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58935E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8528774E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8528774E-04 :DEN : DENSITY INTEGRAL = -21883.75111533 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76156 -2.76156 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75682 -2.76156 -0.99526 v5,v5c,v5x -3.75682 -2.76156 -0.99526 :VZERY:v0,v0c,v0x -0.82071 0.00000 -0.82071 v5,v5c,v5x -0.82071 0.00000 -0.82071 :VZERX:v0,v0c,v0x -0.82071 0.00000 -0.82071 v5,v5c,v5x -0.82071 0.00000 -0.82071 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4199 E(BOTTOM)= -2.702 E(TOP)= -2.138 5 6 218 LOCAL ORBITAL :E1_0001: E( 1)= -0.3721 E(BOTTOM)= -1.066 E(TOP)= 0.322 4 5 193 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0324 E(BOTTOM)= 0.772 E(TOP)= 1.292 1 2 122 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.674 E(TOP)= -200.000 3 -1 91 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: -2.3975825 -0.3068705 -0.3068705 -0.3068705 0.5804360 :EIG00006: 0.9365917 1.0195698 1.0195698 1.0195698 1.1214146 :EIG00011: 1.1214146 1.1214146 1.1388708 1.1388708 1.1388708 :EIG00016: 1.4498078 1.4498078 1.9685339 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.3975825 -2.3975825 -0.7301714 -0.7301714 -0.0954903 -0.0954903 -0.0954903 -0.0954903 0.5804360 0.5804360 0.9295057 0.9295057 0.9941857 0.9941857 0.9941857 0.9941857 1.0492598 1.0492598 1.1149499 1.1149499 1.1252289 1.1252289 1.1252289 1.1252289 1.1385082 1.1385082 1.1385082 1.1385082 1.1603397 1.1603397 1.4527153 1.4527153 1.4527153 1.4527153 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95742 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.041551 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1247 5.2736 0.7078 4.9315 0.0000 0.0000 0.0000 0.2651 0.4559 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9625 -2.3680 5.1643 -0.4249 0.0159 -0.2620 0.0052 -0.2950 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: 0.1623 0.8098 0.1093 0.8847 0.6919 0.8720 4.9263 0.9945 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.387859630 :XSUM : SUM OF EIGENVALUES = -0.996877015 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.8886396075 Phidc= 117.982337328 Eimp-TrlogGimp= -43.6849140993 Tr(Sigma*G)/2-Phidc= -69.0936977201 = 22.8098492474 sum_i Sigma_oo(i)*n(i)/2= 56.0892334519 *n/2= 58.7609900849 :EORB -5.07829356093 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.307183699 Ry :2S 001: 2S -1688.493037991 Ry :2PP001: 2P* -1628.647146288 Ry :2P 001: 2P -1315.169248512 Ry :3S 001: 3S -428.229929292 Ry :3PP001: 3P* -401.142241975 Ry :3P 001: 3P -328.494158282 Ry :3DD001: 3D* -286.199223358 Ry :3D 001: 3D -271.651711739 Ry :4S 001: 4S -109.562415620 Ry :4PP001: 4P* -97.301214455 Ry :4P 001: 4P -78.154162490 Ry :4DD001: 4D* -58.812827246 Ry :4D 001: 4D -55.318850919 Ry :5S 001: 5S -23.567313590 Ry :5PP001: 5P* -18.736471918 Ry :5P 001: 5P -14.084037567 Ry :4FF001: 4F* -29.876066083 Ry :4F 001: 4F -28.948472021 Ry :5DD001: 5D* -7.038421930 Ry :5D 001: 5D -6.344796353 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866588 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4481.074026 0.000000 8705645.545564 8710126.619590 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9585082 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0402172 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99873 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9563907 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0436093 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0045388 :DIS : CHARGE DISTANCE ( 0.0045388 for atom 1 spin 1) 0.0045388 :BIG check (qbig,qrms,qtot) 0.151D-02 0.321D-02 0.454D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.310558282085022E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37163 DISTAN 0.107D-02 % :CHARG: CLM CHARGE TOTAL 16.15400 DISTAN 0.351D-02 % :REDuction and DMIX in Broyd: 1.0910 0.2000 :INFO : Dynamic rescale 0.726D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 43 :INFO : Bounds 0.142D+00 0.200D+00 0.182D+01 0.142D+00 :DIRM : MEMORY 8/8 RESCALE 7.260 RED 1.194 PRED 0.111 NEXT 0.055 :INFO : DMIXM and Projections 0.142D+00 0.549D-01 :DIRP : |BROYD|= 0.128D-02 |PRATT|= 0.478D-03 ANGLE= 28.4 DEGREES :DIRB : |BROYD|= 0.841D-02 |PRATT|= 0.504D-02 ANGLE= 27.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.142 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9573375 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0426625 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96010319 ------- Pu.scf0 -------- --------- :ITE320:320. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58944E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8557076E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8557076E-04 :DEN : DENSITY INTEGRAL = -21883.68645614 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76206 -2.76206 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75732 -2.76206 -0.99526 v5,v5c,v5x -3.75732 -2.76206 -0.99526 :VZERY:v0,v0c,v0x -0.82077 0.00000 -0.82077 v5,v5c,v5x -0.82077 0.00000 -0.82077 :VZERX:v0,v0c,v0x -0.82077 0.00000 -0.82077 v5,v5c,v5x -0.82077 0.00000 -0.82077 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4203 E(BOTTOM)= -2.702 E(TOP)= -2.139 5 6 217 LOCAL ORBITAL :E1_0001: E( 1)= -0.3724 E(BOTTOM)= -1.066 E(TOP)= 0.322 4 5 200 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0319 E(BOTTOM)= 0.772 E(TOP)= 1.292 1 2 124 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.674 E(TOP)= -200.000 3 -1 93 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: -2.3979712 -0.3071423 -0.3071423 -0.3071423 0.5804639 :EIG00006: 0.9362599 1.0191655 1.0191655 1.0191655 1.1209134 :EIG00011: 1.1209134 1.1209134 1.1388399 1.1388399 1.1388399 :EIG00016: 1.4497380 1.4497380 1.9684123 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.3979712 -2.3979712 -0.7304889 -0.7304889 -0.0957390 -0.0957390 -0.0957390 -0.0957390 0.5804639 0.5804639 0.9291626 0.9291626 0.9937635 0.9937635 0.9937635 0.9937635 1.0488676 1.0488676 1.1144594 1.1144594 1.1251947 1.1251947 1.1251947 1.1251947 1.1380194 1.1380194 1.1380194 1.1380194 1.1603128 1.1603128 1.4526468 1.4526468 1.4526468 1.4526468 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95713 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043893 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1247 5.2736 0.7069 4.9347 0.0000 0.0000 0.0000 0.2648 0.4553 0.0000 0.0000 0.0000 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: 1.9625 -2.3684 5.1646 -0.4252 0.0159 -0.2622 0.0052 -0.2952 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: 0.1622 0.8098 0.1091 0.8846 0.6910 0.8718 4.9295 0.9941 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.383616432 :XSUM : SUM OF EIGENVALUES = -1.000935115 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 48.8886396075 Phidc= 117.982337328 Eimp-TrlogGimp= -43.6849140993 Tr(Sigma*G)/2-Phidc= -69.0936977201 = 22.8098492474 sum_i Sigma_oo(i)*n(i)/2= 56.0892334519 *n/2= 58.7609900849 :EORB -5.07829356093 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.307878551 Ry :2S 001: 2S -1688.493787358 Ry :2PP001: 2P* -1628.647882510 Ry :2P 001: 2P -1315.169997680 Ry :3S 001: 3S -428.230739747 Ry :3PP001: 3P* -401.143048946 Ry :3P 001: 3P -328.494969057 Ry :3DD001: 3D* -286.200029877 Ry :3D 001: 3D -271.652520389 Ry :4S 001: 4S -109.563207797 Ry :4PP001: 4P* -97.302006542 Ry :4P 001: 4P -78.154950088 Ry :4DD001: 4D* -58.813615952 Ry :4D 001: 4D -55.319638687 Ry :5S 001: 5S -23.568078158 Ry :5PP001: 5P* -18.737229428 Ry :5P 001: 5P -14.084771330 Ry :4FF001: 4F* -29.876861919 Ry :4F 001: 4F -28.949267198 Ry :5DD001: 5D* -7.039120497 Ry :5D 001: 5D -6.345483009 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866638 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4481.271214 0.000000 8705645.550744 8710126.821958 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9562013 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0425591 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99876 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9573375 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0426625 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001581 :DIS : CHARGE DISTANCE ( 0.0001581 for atom 1 spin 1) 0.0001581 :BIG check (qbig,qrms,qtot) 0.527D-04 0.112D-03 0.158D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.280006221498633E-011 1 :PLANE: INTERSTITIAL TOTAL 3.37186 DISTAN 0.253D-03 % :CHARG: CLM CHARGE TOTAL 16.15398 DISTAN 0.121D-03 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.603D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 44 :INFO : Bounds 0.284D+00 0.200D+00 0.224D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 6.034 RED 0.039 PRED 0.055 NEXT 0.446 :INFO : DMIXM and Projections 0.200D+00 0.446D+00 :DIRP : |BROYD|= 0.502D-03 |PRATT|= 0.132D-03 ANGLE= 77.7 DEGREES :DIRB : |BROYD|= 0.294D-02 |PRATT|= 0.278D-03 ANGLE= 131.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9570772 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0429228 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.95983087 ------- Pu.scf0 -------- --------- :ITE321:321. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58941E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8551873E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8551873E-04 :DEN : DENSITY INTEGRAL = -21883.70814854 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76190 -2.76190 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75717 -2.76190 -0.99527 v5,v5c,v5x -3.75717 -2.76190 -0.99527 :VZERY:v0,v0c,v0x -0.82075 0.00000 -0.82075 v5,v5c,v5x -0.82075 0.00000 -0.82075 :VZERX:v0,v0c,v0x -0.82075 0.00000 -0.82075 v5,v5c,v5x -0.82075 0.00000 -0.82075 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4201 E(BOTTOM)= -2.702 E(TOP)= -2.138 5 6 214 LOCAL ORBITAL :E1_0001: E( 1)= -0.3723 E(BOTTOM)= -1.066 E(TOP)= 0.322 4 5 202 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0321 E(BOTTOM)= 0.772 E(TOP)= 1.292 1 2 125 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.674 E(TOP)= -200.000 3 -1 92 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: -2.3978376 -0.3070478 -0.3070478 -0.3070478 0.5804580 :EIG00006: 0.9363740 1.0193065 1.0193065 1.0193065 1.1210851 :EIG00011: 1.1210851 1.1210851 1.1388532 1.1388532 1.1388532 :EIG00016: 1.4497659 1.4497659 1.9684550 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.3978376 -2.3978376 -0.7303792 -0.7303792 -0.0956521 -0.0956521 -0.0956521 -0.0956521 0.5804580 0.5804580 0.9292805 0.9292805 0.9939104 0.9939104 0.9939104 0.9939104 1.0490046 1.0490046 1.1146275 1.1146275 1.1252091 1.1252091 1.1252091 1.1252091 1.1381871 1.1381871 1.1381871 1.1381871 1.1603248 1.1603248 1.4526742 1.4526742 1.4526742 1.4526742 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95940 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.031377 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1252 5.2748 0.7147 4.9127 0.0000 0.0000 0.0000 0.2674 0.4607 0.0000 0.0000 0.0000 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: 1.9625 -2.3682 5.1645 -0.4251 0.0159 -0.2621 0.0052 -0.2952 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: 0.1627 0.8099 0.1103 0.8849 0.6988 0.8723 4.9075 0.9943 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.382309560 :XSUM : SUM OF EIGENVALUES = -0.992594087 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.1228777147 Phidc= 118.079013972 Eimp-TrlogGimp= -43.7299942555 Tr(Sigma*G)/2-Phidc= -68.9561362575 = 22.857174441 sum_i Sigma_oo(i)*n(i)/2= 56.3281318276 *n/2= 58.931155241 :EORB -5.06818297903 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.307652338 Ry :2S 001: 2S -1688.493543471 Ry :2PP001: 2P* -1628.647643132 Ry :2P 001: 2P -1315.169753868 Ry :3S 001: 3S -428.230472476 Ry :3PP001: 3P* -401.142783079 Ry :3P 001: 3P -328.494701393 Ry :3DD001: 3D* -286.199764373 Ry :3D 001: 3D -271.652253994 Ry :4S 001: 4S -109.562942406 Ry :4PP001: 4P* -97.301741239 Ry :4P 001: 4P -78.154685470 Ry :4DD001: 4D* -58.813351134 Ry :4D 001: 4D -55.319373953 Ry :5S 001: 5S -23.567817098 Ry :5PP001: 5P* -18.736970545 Ry :5P 001: 5P -14.084519860 Ry :4FF001: 4F* -29.876594785 Ry :4F 001: 4F -28.949000173 Ry :5DD001: 5D* -7.038880777 Ry :5D 001: 5D -6.345247268 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866622 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4482.063882 0.000000 8705645.556760 8710127.620642 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9686065 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0300431 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99865 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9570772 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0429228 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0178158 :DIS : CHARGE DISTANCE ( 0.0178158 for atom 1 spin 1) 0.0178158 :BIG check (qbig,qrms,qtot) 0.594D-02 0.126D-01 0.178D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.981755547119940E-008 1 :PLANE: INTERSTITIAL TOTAL 3.37188 DISTAN 0.417D-02 % :CHARG: CLM CHARGE TOTAL 16.15399 DISTAN 0.140D-01 % :REDuction and DMIX in Broyd: 1.0650 0.2000 :INFO : Dynamic rescale 0.603D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 45 :INFO : Bounds 0.100D+00 0.200D+00 0.141D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 6.034 RED 9.999 PRED 0.446 NEXT 0.007 :INFO : DMIXM and Projections 0.100D+00 0.712D-02 :DIRP : |BROYD|= 0.358D-02 |PRATT|= 0.109D-02 ANGLE= 36.0 DEGREES :DIRB : |BROYD|= 0.258D-01 |PRATT|= 0.141D-01 ANGLE= 23.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9595344 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0404656 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.95260241 ------- Pu.scf0 -------- --------- :ITE322:322. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58965E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8622288E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8622288E-04 :DEN : DENSITY INTEGRAL = -21883.50999137 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76326 -2.76326 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75848 -2.76326 -0.99522 v5,v5c,v5x -3.75848 -2.76326 -0.99522 :VZERY:v0,v0c,v0x -0.82089 0.00000 -0.82089 v5,v5c,v5x -0.82089 0.00000 -0.82089 :VZERX:v0,v0c,v0x -0.82089 0.00000 -0.82089 v5,v5c,v5x -0.82089 0.00000 -0.82089 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4214 E(BOTTOM)= -2.703 E(TOP)= -2.140 5 6 211 LOCAL ORBITAL :E1_0001: E( 1)= -0.3732 E(BOTTOM)= -1.067 E(TOP)= 0.320 4 5 199 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0306 E(BOTTOM)= 0.771 E(TOP)= 1.290 1 2 125 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.674 E(TOP)= -200.000 3 -1 89 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: -2.3990517 -0.3079099 -0.3079099 -0.3079099 0.5804953 :EIG00006: 0.9353285 1.0180300 1.0180300 1.0180300 1.1195276 :EIG00011: 1.1195276 1.1195276 1.1387178 1.1387178 1.1387178 :EIG00016: 1.4495052 1.4495052 1.9680499 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.3990517 -2.3990517 -0.7313779 -0.7313779 -0.0964451 -0.0964451 -0.0964451 -0.0964451 0.5804953 0.5804953 0.9282006 0.9282006 0.9925805 0.9925805 0.9925805 0.9925805 1.0477646 1.0477646 1.1131022 1.1131022 1.1250636 1.1250636 1.1250636 1.1250636 1.1366663 1.1366663 1.1366663 1.1366663 1.1602015 1.1602015 1.4524176 1.4524176 1.4524176 1.4524176 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95849 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.038279 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1251 5.2750 0.7121 4.9222 0.0000 0.0000 0.0000 0.2665 0.4588 0.0000 0.0000 0.0000 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: 1.9625 -2.3695 5.1653 -0.4258 0.0159 -0.2628 0.0052 -0.2959 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: 0.1626 0.8097 0.1097 0.8843 0.6962 0.8718 4.9170 0.9931 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.368762866 :XSUM : SUM OF EIGENVALUES = -1.005564491 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.1228777147 Phidc= 118.079013972 Eimp-TrlogGimp= -43.7299942555 Tr(Sigma*G)/2-Phidc= -68.9561362575 = 22.857174441 sum_i Sigma_oo(i)*n(i)/2= 56.3281318276 *n/2= 58.931155241 :EORB -5.06818297903 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.309741347 Ry :2S 001: 2S -1688.495795824 Ry :2PP001: 2P* -1628.649854737 Ry :2P 001: 2P -1315.172005597 Ry :3S 001: 3S -428.232927971 Ry :3PP001: 3P* -401.145226634 Ry :3P 001: 3P -328.497159446 Ry :3DD001: 3D* -286.202205358 Ry :3D 001: 3D -271.654702483 Ry :4S 001: 4S -109.565365754 Ry :4PP001: 4P* -97.304163990 Ry :4P 001: 4P -78.157099189 Ry :4DD001: 4D* -58.815767235 Ry :4D 001: 4D -55.321788489 Ry :5S 001: 5S -23.570182690 Ry :5PP001: 5P* -18.739315569 Ry :5P 001: 5P -14.086795186 Ry :4FF001: 4F* -29.879032199 Ry :4F 001: 4F -28.951436189 Ry :5DD001: 5D* -7.041048925 Ry :5D 001: 5D -6.347379137 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866773 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4482.655390 0.000000 8705645.529951 8710128.185340 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9616382 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0369465 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99858 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9595344 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0404656 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0047136 :DIS : CHARGE DISTANCE ( 0.0047136 for atom 1 spin 1) 0.0047136 :BIG check (qbig,qrms,qtot) 0.157D-02 0.333D-02 0.471D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.409084689577713E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37179 DISTAN 0.111D-02 % :CHARG: CLM CHARGE TOTAL 16.15395 DISTAN 0.370D-02 % :REDuction and DMIX in Broyd: 1.0906 0.2000 :INFO : Dynamic rescale 0.603D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 46 :INFO : Bounds 0.200D+00 0.200D+00 0.741D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 6.033 RED 0.265 PRED 0.007 NEXT 0.014 :INFO : DMIXM and Projections 0.200D+00 0.135D-01 :DIRP : |BROYD|= 0.764D-03 |PRATT|= 0.581D-03 ANGLE= 119.4 DEGREES :DIRB : |BROYD|= 0.337D-02 |PRATT|= 0.750D-02 ANGLE= 158.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9592991 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0407009 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.95178762 ------- Pu.scf0 -------- --------- :ITE323:323. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58963E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8615919E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8615919E-04 :DEN : DENSITY INTEGRAL = -21883.53625426 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76313 -2.76313 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75836 -2.76313 -0.99523 v5,v5c,v5x -3.75836 -2.76313 -0.99523 :VZERY:v0,v0c,v0x -0.82088 0.00000 -0.82088 v5,v5c,v5x -0.82088 0.00000 -0.82088 :VZERX:v0,v0c,v0x -0.82088 0.00000 -0.82088 v5,v5c,v5x -0.82088 0.00000 -0.82088 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4212 E(BOTTOM)= -2.703 E(TOP)= -2.140 5 6 212 LOCAL ORBITAL :E1_0001: E( 1)= -0.3731 E(BOTTOM)= -1.067 E(TOP)= 0.321 4 5 198 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0308 E(BOTTOM)= 0.771 E(TOP)= 1.290 1 2 123 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.674 E(TOP)= -200.000 3 -1 92 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: -2.3988944 -0.3077959 -0.3077959 -0.3077959 0.5805010 :EIG00006: 0.9354670 1.0181975 1.0181975 1.0181975 1.1197289 :EIG00011: 1.1197289 1.1197289 1.1387438 1.1387438 1.1387438 :EIG00016: 1.4495470 1.4495470 1.9681095 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.3988944 -2.3988944 -0.7312473 -0.7312473 -0.0963394 -0.0963394 -0.0963394 -0.0963394 0.5805010 0.5805010 0.9283434 0.9283434 0.9927547 0.9927547 0.9927547 0.9927547 1.0479276 1.0479276 1.1132995 1.1132995 1.1250907 1.1250907 1.1250907 1.1250907 1.1368631 1.1368631 1.1368631 1.1368631 1.1602260 1.1602260 1.4524588 1.4524588 1.4524588 1.4524588 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95861 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.037327 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1251 5.2750 0.7124 4.9210 0.0000 0.0000 0.0000 0.2666 0.4590 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9625 -2.3693 5.1652 -0.4257 0.0159 -0.2627 0.0052 -0.2958 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: 0.1626 0.8097 0.1098 0.8844 0.6965 0.8719 4.9157 0.9933 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.370568251 :XSUM : SUM OF EIGENVALUES = -1.003821651 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.1228777147 Phidc= 118.079013972 Eimp-TrlogGimp= -43.7299942555 Tr(Sigma*G)/2-Phidc= -68.9561362575 = 22.857174441 sum_i Sigma_oo(i)*n(i)/2= 56.3281318276 *n/2= 58.931155241 :EORB -5.06818297903 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.309454471 Ry :2S 001: 2S -1688.495490813 Ry :2PP001: 2P* -1628.649554384 Ry :2P 001: 2P -1315.171700664 Ry :3S 001: 3S -428.232599717 Ry :3PP001: 3P* -401.144899644 Ry :3P 001: 3P -328.496831101 Ry :3DD001: 3D* -286.201878714 Ry :3D 001: 3D -271.654375028 Ry :4S 001: 4S -109.565044887 Ry :4PP001: 4P* -97.303843150 Ry :4P 001: 4P -78.156780068 Ry :4DD001: 4D* -58.815447773 Ry :4D 001: 4D -55.321469403 Ry :5S 001: 5S -23.569874523 Ry :5PP001: 5P* -18.739010290 Ry :5P 001: 5P -14.086499687 Ry :4FF001: 4F* -29.878710074 Ry :4F 001: 4F -28.951114333 Ry :5DD001: 5D* -7.040767877 Ry :5D 001: 5D -6.347102965 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866754 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4482.582306 0.000000 8705645.523346 8710128.105652 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9625092 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0359948 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99850 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9592991 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0407009 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0064509 :DIS : CHARGE DISTANCE ( 0.0064509 for atom 1 spin 1) 0.0064509 :BIG check (qbig,qrms,qtot) 0.215D-02 0.456D-02 0.645D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.641988384288099E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37192 DISTAN 0.152D-02 % :CHARG: CLM CHARGE TOTAL 16.15395 DISTAN 0.506D-02 % :REDuction and DMIX in Broyd: 1.0872 0.2000 :INFO : Dynamic rescale 0.637D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 47 :INFO : Bounds 0.146D+00 0.200D+00 0.100D+02 0.146D+00 :DIRM : MEMORY 8/8 RESCALE 6.367 RED 1.367 PRED 0.014 NEXT 0.010 :INFO : DMIXM and Projections 0.146D+00 0.999D-02 :DIRP : |BROYD|= 0.676D-03 |PRATT|= 0.614D-03 ANGLE= 142.2 DEGREES :DIRB : |BROYD|= 0.485D-02 |PRATT|= 0.750D-02 ANGLE= 155.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.146 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9588228 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0411772 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.95189577 ------- Pu.scf0 -------- --------- :ITE324:324. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58958E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8602375E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8602375E-04 :DEN : DENSITY INTEGRAL = -21883.57331426 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76287 -2.76287 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75812 -2.76287 -0.99524 v5,v5c,v5x -3.75812 -2.76287 -0.99524 :VZERY:v0,v0c,v0x -0.82085 0.00000 -0.82085 v5,v5c,v5x -0.82085 0.00000 -0.82085 :VZERX:v0,v0c,v0x -0.82085 0.00000 -0.82085 v5,v5c,v5x -0.82085 0.00000 -0.82085 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4210 E(BOTTOM)= -2.703 E(TOP)= -2.139 5 6 211 LOCAL ORBITAL :E1_0001: E( 1)= -0.3729 E(BOTTOM)= -1.067 E(TOP)= 0.321 4 5 198 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0310 E(BOTTOM)= 0.771 E(TOP)= 1.291 1 2 124 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.674 E(TOP)= -200.000 3 -1 90 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: -2.3986662 -0.3076340 -0.3076340 -0.3076340 0.5804936 :EIG00006: 0.9356631 1.0184370 1.0184370 1.0184370 1.1200215 :EIG00011: 1.1200215 1.1200215 1.1387689 1.1387689 1.1387689 :EIG00016: 1.4495955 1.4495955 1.9681853 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.3986662 -2.3986662 -0.7310597 -0.7310597 -0.0961906 -0.0961906 -0.0961905 -0.0961905 0.5804936 0.5804936 0.9285460 0.9285460 0.9930041 0.9930041 0.9930041 0.9930041 1.0481602 1.0481602 1.1135860 1.1135860 1.1251178 1.1251178 1.1251178 1.1251178 1.1371487 1.1371487 1.1371487 1.1371487 1.1602489 1.1602489 1.4525066 1.4525066 1.4525066 1.4525066 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95878 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.036113 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1251 5.2750 0.7129 4.9193 0.0000 0.0000 0.0000 0.2668 0.4594 0.0000 0.0000 0.0000 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: 1.9625 -2.3691 5.1650 -0.4256 0.0159 -0.2626 0.0052 -0.2956 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1626 0.8097 0.1099 0.8845 0.6970 0.8720 4.9141 0.9935 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.373119782 :XSUM : SUM OF EIGENVALUES = -1.001377028 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.1228777147 Phidc= 118.079013972 Eimp-TrlogGimp= -43.7299942555 Tr(Sigma*G)/2-Phidc= -68.9561362575 = 22.857174441 sum_i Sigma_oo(i)*n(i)/2= 56.3281318276 *n/2= 58.931155241 :EORB -5.06818297903 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.309065982 Ry :2S 001: 2S -1688.495070924 Ry :2PP001: 2P* -1628.649142285 Ry :2P 001: 2P -1315.171280893 Ry :3S 001: 3S -428.232141105 Ry :3PP001: 3P* -401.144443332 Ry :3P 001: 3P -328.496371961 Ry :3DD001: 3D* -286.201422872 Ry :3D 001: 3D -271.653917746 Ry :4S 001: 4S -109.564591693 Ry :4PP001: 4P* -97.303390079 Ry :4P 001: 4P -78.156328607 Ry :4DD001: 4D* -58.814995866 Ry :4D 001: 4D -55.321017762 Ry :5S 001: 5S -23.569431303 Ry :5PP001: 5P* -18.738570894 Ry :5P 001: 5P -14.086073240 Ry :4FF001: 4F* -29.878254146 Ry :4F 001: 4F -28.950658652 Ry :5DD001: 5D* -7.040361400 Ry :5D 001: 5D -6.346703249 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866726 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4482.473876 0.000000 8705645.530269 8710128.004145 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9638025 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0347801 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99858 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9588228 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0411772 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0088199 :DIS : CHARGE DISTANCE ( 0.0088199 for atom 1 spin 1) 0.0088199 :BIG check (qbig,qrms,qtot) 0.294D-02 0.624D-02 0.882D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.968918296315506E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37192 DISTAN 0.209D-02 % :CHARG: CLM CHARGE TOTAL 16.15396 DISTAN 0.692D-02 % :REDuction and DMIX in Broyd: 1.0825 0.2000 :INFO : Dynamic rescale 0.679D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 48 :INFO : Bounds 0.107D+00 0.200D+00 0.106D+02 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 6.795 RED 1.366 PRED 0.010 NEXT 0.009 :INFO : DMIXM and Projections 0.107D+00 0.948D-02 :DIRP : |BROYD|= 0.726D-03 |PRATT|= 0.658D-03 ANGLE= 38.6 DEGREES :DIRB : |BROYD|= 0.431D-02 |PRATT|= 0.750D-02 ANGLE= 22.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9592201 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0407799 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.95203864 ------- Pu.scf0 -------- --------- :ITE325:325. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58962E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8613844E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8613844E-04 :DEN : DENSITY INTEGRAL = -21883.54041782 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76309 -2.76309 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75833 -2.76309 -0.99523 v5,v5c,v5x -3.75833 -2.76309 -0.99523 :VZERY:v0,v0c,v0x -0.82087 0.00000 -0.82087 v5,v5c,v5x -0.82087 0.00000 -0.82087 :VZERX:v0,v0c,v0x -0.82087 0.00000 -0.82087 v5,v5c,v5x -0.82087 0.00000 -0.82087 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4212 E(BOTTOM)= -2.703 E(TOP)= -2.140 5 6 212 LOCAL ORBITAL :E1_0001: E( 1)= -0.3731 E(BOTTOM)= -1.067 E(TOP)= 0.321 4 5 196 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0308 E(BOTTOM)= 0.771 E(TOP)= 1.290 1 2 129 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.674 E(TOP)= -200.000 3 -1 92 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: -2.3988683 -0.3077778 -0.3077778 -0.3077778 0.5804985 :EIG00006: 0.9354888 1.0182242 1.0182242 1.0182242 1.1197625 :EIG00011: 1.1197625 1.1197625 1.1387453 1.1387453 1.1387453 :EIG00016: 1.4495510 1.4495510 1.9681172 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.3988683 -2.3988683 -0.7312261 -0.7312261 -0.0963230 -0.0963230 -0.0963230 -0.0963230 0.5804985 0.5804985 0.9283659 0.9283659 0.9927825 0.9927825 0.9927825 0.9927825 1.0479535 1.0479535 1.1133324 1.1133324 1.1250925 1.1250925 1.1250925 1.1250925 1.1368958 1.1368958 1.1368958 1.1368958 1.1602273 1.1602273 1.4524628 1.4524628 1.4524628 1.4524628 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95863 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.037505 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1251 5.2750 0.7124 4.9211 0.0000 0.0000 0.0000 0.2666 0.4591 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9625 -2.3693 5.1652 -0.4257 0.0159 -0.2627 0.0052 -0.2957 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: 0.1626 0.8097 0.1098 0.8844 0.6966 0.8718 4.9159 0.9933 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.370857391 :XSUM : SUM OF EIGENVALUES = -1.003553536 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.1228777147 Phidc= 118.079013972 Eimp-TrlogGimp= -43.7299942555 Tr(Sigma*G)/2-Phidc= -68.9561362575 = 22.857174441 sum_i Sigma_oo(i)*n(i)/2= 56.3281318276 *n/2= 58.931155241 :EORB -5.06818297903 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.309412222 Ry :2S 001: 2S -1688.495444102 Ry :2PP001: 2P* -1628.649508712 Ry :2P 001: 2P -1315.171653968 Ry :3S 001: 3S -428.232548212 Ry :3PP001: 3P* -401.144848441 Ry :3P 001: 3P -328.496779517 Ry :3DD001: 3D* -286.201827530 Ry :3D 001: 3D -271.654323664 Ry :4S 001: 4S -109.564993856 Ry :4PP001: 4P* -97.303792138 Ry :4P 001: 4P -78.156729249 Ry :4DD001: 4D* -58.815396884 Ry :4D 001: 4D -55.321418543 Ry :5S 001: 5S -23.569824336 Ry :5PP001: 5P* -18.738960536 Ry :5P 001: 5P -14.086451379 Ry :4FF001: 4F* -29.878658687 Ry :4F 001: 4F -28.951062973 Ry :5DD001: 5D* -7.040721774 Ry :5D 001: 5D -6.347057610 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866751 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4482.563030 0.000000 8705645.525248 8710128.088278 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9626428 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0361725 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99882 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9592201 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0407799 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0064387 :DIS : CHARGE DISTANCE ( 0.0064387 for atom 1 spin 1) 0.0064387 :BIG check (qbig,qrms,qtot) 0.215D-02 0.455D-02 0.644D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.911821880003815E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37189 DISTAN 0.160D-02 % :CHARG: CLM CHARGE TOTAL 16.15395 DISTAN 0.505D-02 % :REDuction and DMIX in Broyd: 1.0872 0.2000 :INFO : Dynamic rescale 0.678D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 49 :INFO : Bounds 0.146D+00 0.200D+00 0.997D+01 0.146D+00 :DIRM : MEMORY 8/8 RESCALE 6.775 RED 0.731 PRED 0.009 NEXT 0.010 :INFO : DMIXM and Projections 0.146D+00 0.100D-01 :DIRP : |BROYD|= 0.453D-03 |PRATT|= 0.687D-03 ANGLE= 148.1 DEGREES :DIRB : |BROYD|= 0.271D-02 |PRATT|= 0.750D-02 ANGLE= 158.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.146 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9589723 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0410277 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.95190453 ------- Pu.scf0 -------- --------- :ITE326:326. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58960E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8606788E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8606788E-04 :DEN : DENSITY INTEGRAL = -21883.56138428 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76295 -2.76295 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75819 -2.76295 -0.99524 v5,v5c,v5x -3.75819 -2.76295 -0.99524 :VZERY:v0,v0c,v0x -0.82086 0.00000 -0.82086 v5,v5c,v5x -0.82086 0.00000 -0.82086 :VZERX:v0,v0c,v0x -0.82086 0.00000 -0.82086 v5,v5c,v5x -0.82086 0.00000 -0.82086 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4210 E(BOTTOM)= -2.703 E(TOP)= -2.139 5 6 214 LOCAL ORBITAL :E1_0001: E( 1)= -0.3730 E(BOTTOM)= -1.067 E(TOP)= 0.321 4 5 197 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0310 E(BOTTOM)= 0.771 E(TOP)= 1.291 1 2 129 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.674 E(TOP)= -200.000 3 -1 91 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: -2.3987409 -0.3076872 -0.3076872 -0.3076872 0.5804951 :EIG00006: 0.9355989 1.0183585 1.0183585 1.0183585 1.1199261 :EIG00011: 1.1199261 1.1199261 1.1387599 1.1387599 1.1387599 :EIG00016: 1.4495788 1.4495788 1.9681600 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.3987409 -2.3987409 -0.7311212 -0.7311212 -0.0962396 -0.0962396 -0.0962396 -0.0962396 0.5804951 0.5804951 0.9284796 0.9284796 0.9929225 0.9929225 0.9929225 0.9929225 1.0480840 1.0480840 1.1134926 1.1134926 1.1251082 1.1251082 1.1251082 1.1251082 1.1370556 1.1370556 1.1370556 1.1370556 1.1602406 1.1602406 1.4524902 1.4524902 1.4524902 1.4524902 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95872 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.036650 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1251 5.2751 0.7127 4.9199 0.0000 0.0000 0.0000 0.2667 0.4593 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9625 -2.3692 5.1652 -0.4256 0.0159 -0.2626 0.0052 -0.2957 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: 0.1626 0.8097 0.1099 0.8845 0.6968 0.8719 4.9147 0.9935 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.372284168 :XSUM : SUM OF EIGENVALUES = -1.002179400 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.1228777147 Phidc= 118.079013972 Eimp-TrlogGimp= -43.7299942555 Tr(Sigma*G)/2-Phidc= -68.9561362575 = 22.857174441 sum_i Sigma_oo(i)*n(i)/2= 56.3281318276 *n/2= 58.931155241 :EORB -5.06818297903 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.309189051 Ry :2S 001: 2S -1688.495204334 Ry :2PP001: 2P* -1628.649273109 Ry :2P 001: 2P -1315.171414265 Ry :3S 001: 3S -428.232287689 Ry :3PP001: 3P* -401.144589117 Ry :3P 001: 3P -328.496518773 Ry :3DD001: 3D* -286.201568478 Ry :3D 001: 3D -271.654063855 Ry :4S 001: 4S -109.564737372 Ry :4PP001: 4P* -97.303535706 Ry :4P 001: 4P -78.156473878 Ry :4DD001: 4D* -58.815141255 Ry :4D 001: 4D -55.321163113 Ry :5S 001: 5S -23.569574966 Ry :5PP001: 5P* -18.738713377 Ry :5P 001: 5P -14.086211713 Ry :4FF001: 4F* -29.878400835 Ry :4F 001: 4F -28.950805285 Ry :5DD001: 5D* -7.040493522 Ry :5D 001: 5D -6.346833219 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4482.499601 0.000000 8705645.526028 8710128.025628 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9633753 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0353172 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99869 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9589723 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0410277 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0079710 :DIS : CHARGE DISTANCE ( 0.0079710 for atom 1 spin 1) 0.0079710 :BIG check (qbig,qrms,qtot) 0.266D-02 0.564D-02 0.797D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.122159440600856E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37191 DISTAN 0.190D-02 % :CHARG: CLM CHARGE TOTAL 16.15396 DISTAN 0.625D-02 % :REDuction and DMIX in Broyd: 1.0842 0.2000 :INFO : Dynamic rescale 0.678D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 50 :INFO : Bounds 0.119D+00 0.200D+00 0.928D+01 0.119D+00 :DIRM : MEMORY 8/8 RESCALE 6.782 RED 1.236 PRED 0.010 NEXT 0.011 :INFO : DMIXM and Projections 0.119D+00 0.108D-01 :DIRP : |BROYD|= 0.500D-03 |PRATT|= 0.662D-03 ANGLE= 41.8 DEGREES :DIRB : |BROYD|= 0.253D-02 |PRATT|= 0.750D-02 ANGLE= 22.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.119 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9591897 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0408103 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.95198848 ------- Pu.scf0 -------- --------- :ITE327:327. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58962E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8612846E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8612846E-04 :DEN : DENSITY INTEGRAL = -21883.54247407 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76308 -2.76308 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75831 -2.76308 -0.99523 v5,v5c,v5x -3.75831 -2.76308 -0.99523 :VZERY:v0,v0c,v0x -0.82087 0.00000 -0.82087 v5,v5c,v5x -0.82087 0.00000 -0.82087 :VZERX:v0,v0c,v0x -0.82087 0.00000 -0.82087 v5,v5c,v5x -0.82087 0.00000 -0.82087 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4212 E(BOTTOM)= -2.703 E(TOP)= -2.140 5 6 212 LOCAL ORBITAL :E1_0001: E( 1)= -0.3731 E(BOTTOM)= -1.067 E(TOP)= 0.321 4 5 194 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0308 E(BOTTOM)= 0.771 E(TOP)= 1.290 1 2 128 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.674 E(TOP)= -200.000 3 -1 89 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: -2.3988581 -0.3077711 -0.3077711 -0.3077711 0.5804963 :EIG00006: 0.9354976 1.0182347 1.0182347 1.0182347 1.1197761 :EIG00011: 1.1197761 1.1197761 1.1387450 1.1387450 1.1387450 :EIG00016: 1.4495517 1.4495517 1.9681198 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.3988581 -2.3988581 -0.7312180 -0.7312180 -0.0963170 -0.0963170 -0.0963170 -0.0963170 0.5804963 0.5804963 0.9283751 0.9283751 0.9927936 0.9927936 0.9927936 0.9927936 1.0479637 1.0479637 1.1133457 1.1133457 1.1250923 1.1250923 1.1250923 1.1250923 1.1369091 1.1369091 1.1369091 1.1369091 1.1602268 1.1602268 1.4524634 1.4524634 1.4524634 1.4524634 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95863 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.037387 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1251 5.2751 0.7125 4.9209 0.0000 0.0000 0.0000 0.2667 0.4591 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9625 -2.3693 5.1652 -0.4257 0.0159 -0.2627 0.0052 -0.2957 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: 0.1626 0.8097 0.1098 0.8844 0.6966 0.8719 4.9157 0.9933 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.370962754 :XSUM : SUM OF EIGENVALUES = -1.003451021 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.1228777147 Phidc= 118.079013972 Eimp-TrlogGimp= -43.7299942555 Tr(Sigma*G)/2-Phidc= -68.9561362575 = 22.857174441 sum_i Sigma_oo(i)*n(i)/2= 56.3281318276 *n/2= 58.931155241 :EORB -5.06818297903 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.309386204 Ry :2S 001: 2S -1688.495416989 Ry :2PP001: 2P* -1628.649481839 Ry :2P 001: 2P -1315.171626860 Ry :3S 001: 3S -428.232520537 Ry :3PP001: 3P* -401.144820759 Ry :3P 001: 3P -328.496751947 Ry :3DD001: 3D* -286.201799821 Ry :3D 001: 3D -271.654295964 Ry :4S 001: 4S -109.564968368 Ry :4PP001: 4P* -97.303766629 Ry :4P 001: 4P -78.156704173 Ry :4DD001: 4D* -58.815371731 Ry :4D 001: 4D -55.321393505 Ry :5S 001: 5S -23.569801874 Ry :5PP001: 5P* -18.738938383 Ry :5P 001: 5P -14.086430249 Ry :4FF001: 4F* -29.878633321 Ry :4F 001: 4F -28.951037669 Ry :5DD001: 5D* -7.040701901 Ry :5D 001: 5D -6.347038160 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866749 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4482.555837 0.000000 8705645.521189 8710128.077026 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9627114 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0360544 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99877 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9591897 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0408103 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0066388 :DIS : CHARGE DISTANCE ( 0.0066388 for atom 1 spin 1) 0.0066388 :BIG check (qbig,qrms,qtot) 0.221D-02 0.469D-02 0.664D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.918238377093900E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37187 DISTAN 0.160D-02 % :CHARG: CLM CHARGE TOTAL 16.15395 DISTAN 0.520D-02 % :REDuction and DMIX in Broyd: 1.0868 0.2000 :INFO : Dynamic rescale 0.682D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 51 :INFO : Bounds 0.142D+00 0.200D+00 0.886D+01 0.142D+00 :DIRM : MEMORY 8/8 RESCALE 6.817 RED 0.833 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.142D+00 0.113D-01 :DIRP : |BROYD|= 0.520D-03 |PRATT|= 0.673D-03 ANGLE= 144.4 DEGREES :DIRB : |BROYD|= 0.302D-02 |PRATT|= 0.750D-02 ANGLE= 157.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.142 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9589159 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0410841 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.95191124 ------- Pu.scf0 -------- --------- :ITE328:328. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58959E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8604798E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8604798E-04 :DEN : DENSITY INTEGRAL = -21883.56573244 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76293 -2.76293 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75817 -2.76293 -0.99524 v5,v5c,v5x -3.75817 -2.76293 -0.99524 :VZERY:v0,v0c,v0x -0.82086 0.00000 -0.82086 v5,v5c,v5x -0.82086 0.00000 -0.82086 :VZERX:v0,v0c,v0x -0.82086 0.00000 -0.82086 v5,v5c,v5x -0.82086 0.00000 -0.82086 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4210 E(BOTTOM)= -2.703 E(TOP)= -2.139 5 6 216 LOCAL ORBITAL :E1_0001: E( 1)= -0.3730 E(BOTTOM)= -1.067 E(TOP)= 0.321 4 5 199 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0310 E(BOTTOM)= 0.771 E(TOP)= 1.291 1 2 122 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.674 E(TOP)= -200.000 3 -1 94 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: -2.3987158 -0.3076696 -0.3076696 -0.3076696 0.5804942 :EIG00006: 0.9356208 1.0183847 1.0183847 1.0183847 1.1199585 :EIG00011: 1.1199585 1.1199585 1.1387627 1.1387627 1.1387627 :EIG00016: 1.4495838 1.4495838 1.9681688 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.3987158 -2.3987158 -0.7311007 -0.7311007 -0.0962234 -0.0962234 -0.0962234 -0.0962234 0.5804942 0.5804942 0.9285023 0.9285023 0.9929498 0.9929498 0.9929498 0.9929498 1.0481094 1.0481094 1.1135243 1.1135243 1.1251112 1.1251112 1.1251112 1.1251112 1.1370871 1.1370871 1.1370871 1.1370871 1.1602431 1.1602431 1.4524951 1.4524951 1.4524951 1.4524951 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95874 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.036364 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1251 5.2749 0.7128 4.9197 0.0000 0.0000 0.0000 0.2668 0.4593 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9625 -2.3692 5.1650 -0.4256 0.0159 -0.2626 0.0052 -0.2957 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: 0.1626 0.8097 0.1099 0.8845 0.6969 0.8719 4.9145 0.9935 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.372561008 :XSUM : SUM OF EIGENVALUES = -1.001920706 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.1228777147 Phidc= 118.079013972 Eimp-TrlogGimp= -43.7299942555 Tr(Sigma*G)/2-Phidc= -68.9561362575 = 22.857174441 sum_i Sigma_oo(i)*n(i)/2= 56.3281318276 *n/2= 58.931155241 :EORB -5.06818297903 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.309140155 Ry :2S 001: 2S -1688.495152086 Ry :2PP001: 2P* -1628.649221653 Ry :2P 001: 2P -1315.171362030 Ry :3S 001: 3S -428.232232121 Ry :3PP001: 3P* -401.144533714 Ry :3P 001: 3P -328.496463255 Ry :3DD001: 3D* -286.201513079 Ry :3D 001: 3D -271.654008358 Ry :4S 001: 4S -109.564684043 Ry :4PP001: 4P* -97.303482369 Ry :4P 001: 4P -78.156421026 Ry :4DD001: 4D* -58.815088301 Ry :4D 001: 4D -55.321110276 Ry :5S 001: 5S -23.569524856 Ry :5PP001: 5P* -18.738663797 Ry :5P 001: 5P -14.086163904 Ry :4FF001: 4F* -29.878347403 Ry :4F 001: 4F -28.950751924 Ry :5DD001: 5D* -7.040448158 Ry :5D 001: 5D -6.346788680 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866732 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4482.493484 0.000000 8705645.523306 8710128.016790 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9635200 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0350310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99855 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9589159 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0410841 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0083015 :DIS : CHARGE DISTANCE ( 0.0083015 for atom 1 spin 1) 0.0083015 :BIG check (qbig,qrms,qtot) 0.277D-02 0.587D-02 0.830D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.350118823489344E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37190 DISTAN 0.196D-02 % :CHARG: CLM CHARGE TOTAL 16.15396 DISTAN 0.651D-02 % :REDuction and DMIX in Broyd: 1.0835 0.2000 :INFO : Dynamic rescale 0.682D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 52 :INFO : Bounds 0.114D+00 0.200D+00 0.935D+01 0.114D+00 :DIRM : MEMORY 8/8 RESCALE 6.821 RED 1.250 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.114D+00 0.107D-01 :DIRP : |BROYD|= 0.844D-03 |PRATT|= 0.657D-03 ANGLE= 39.0 DEGREES :DIRB : |BROYD|= 0.527D-02 |PRATT|= 0.750D-02 ANGLE= 22.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.114 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9594098 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0405902 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.95200671 ------- Pu.scf0 -------- --------- :ITE329:329. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58964E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8619448E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8619448E-04 :DEN : DENSITY INTEGRAL = -21883.52492003 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76319 -2.76319 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75842 -2.76319 -0.99523 v5,v5c,v5x -3.75842 -2.76319 -0.99523 :VZERY:v0,v0c,v0x -0.82088 0.00000 -0.82088 v5,v5c,v5x -0.82088 0.00000 -0.82088 :VZERX:v0,v0c,v0x -0.82088 0.00000 -0.82088 v5,v5c,v5x -0.82088 0.00000 -0.82088 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4213 E(BOTTOM)= -2.703 E(TOP)= -2.140 5 6 209 LOCAL ORBITAL :E1_0001: E( 1)= -0.3732 E(BOTTOM)= -1.067 E(TOP)= 0.321 4 5 193 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0307 E(BOTTOM)= 0.771 E(TOP)= 1.290 1 2 125 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.674 E(TOP)= -200.000 3 -1 89 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: -2.3989650 -0.3078470 -0.3078470 -0.3078470 0.5804994 :EIG00006: 0.9354054 1.0181225 1.0181225 1.0181225 1.1196390 :EIG00011: 1.1196390 1.1196390 1.1387329 1.1387329 1.1387329 :EIG00016: 1.4495287 1.4495287 1.9680838 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.3989650 -2.3989650 -0.7313059 -0.7313059 -0.0963868 -0.0963868 -0.0963868 -0.0963868 0.5804994 0.5804994 0.9282798 0.9282798 0.9926767 0.9926767 0.9926767 0.9926767 1.0478546 1.0478546 1.1132114 1.1132114 1.1250793 1.1250793 1.1250793 1.1250793 1.1367752 1.1367752 1.1367752 1.1367752 1.1602158 1.1602158 1.4524409 1.4524409 1.4524409 1.4524409 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95856 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.037995 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1251 5.2751 0.7122 4.9217 0.0000 0.0000 0.0000 0.2666 0.4589 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9625 -2.3694 5.1653 -0.4258 0.0159 -0.2628 0.0052 -0.2958 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: 0.1626 0.8097 0.1098 0.8844 0.6963 0.8718 4.9165 0.9932 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.369766148 :XSUM : SUM OF EIGENVALUES = -1.004614596 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.1228777147 Phidc= 118.079013972 Eimp-TrlogGimp= -43.7299942555 Tr(Sigma*G)/2-Phidc= -68.9561362575 = 22.857174441 sum_i Sigma_oo(i)*n(i)/2= 56.3281318276 *n/2= 58.931155241 :EORB -5.06818297903 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.309572824 Ry :2S 001: 2S -1688.495617991 Ry :2PP001: 2P* -1628.649679283 Ry :2P 001: 2P -1315.171827807 Ry :3S 001: 3S -428.232738917 Ry :3PP001: 3P* -401.145038133 Ry :3P 001: 3P -328.496970498 Ry :3DD001: 3D* -286.202016999 Ry :3D 001: 3D -271.654513770 Ry :4S 001: 4S -109.565183091 Ry :4PP001: 4P* -97.303981310 Ry :4P 001: 4P -78.156917902 Ry :4DD001: 4D* -58.815585697 Ry :4D 001: 4D -55.321607289 Ry :5S 001: 5S -23.570010450 Ry :5PP001: 5P* -18.739145097 Ry :5P 001: 5P -14.086630670 Ry :4FF001: 4F* -29.878849179 Ry :4F 001: 4F -28.951253382 Ry :5DD001: 5D* -7.040892798 Ry :5D 001: 5D -6.347225835 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866763 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4482.608060 0.000000 8705645.520521 8710128.128581 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9621044 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0366623 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99877 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9594098 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0405902 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0054864 :DIS : CHARGE DISTANCE ( 0.0054864 for atom 1 spin 1) 0.0054864 :BIG check (qbig,qrms,qtot) 0.183D-02 0.388D-02 0.549D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.055334408153113E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37186 DISTAN 0.134D-02 % :CHARG: CLM CHARGE TOTAL 16.15395 DISTAN 0.430D-02 % :REDuction and DMIX in Broyd: 1.0891 0.2000 :INFO : Dynamic rescale 0.874D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 53 :INFO : Bounds 0.172D+00 0.200D+00 0.394D+01 0.172D+00 :DIRM : MEMORY 8/8 RESCALE 8.745 RED 0.662 PRED 0.011 NEXT 0.025 :INFO : DMIXM and Projections 0.172D+00 0.254D-01 :DIRP : |BROYD|= 0.223D-02 |PRATT|= 0.875D-03 ANGLE= 30.0 DEGREES :DIRB : |BROYD|= 0.111D-01 |PRATT|= 0.752D-02 ANGLE= 23.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.172 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9604597 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0395403 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.95184403 ------- Pu.scf0 -------- --------- :ITE330:330. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58973E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8652231E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8652231E-04 :DEN : DENSITY INTEGRAL = -21883.44101754 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76376 -2.76376 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75897 -2.76376 -0.99520 v5,v5c,v5x -3.75897 -2.76376 -0.99520 :VZERY:v0,v0c,v0x -0.82094 0.00000 -0.82094 v5,v5c,v5x -0.82094 0.00000 -0.82094 :VZERX:v0,v0c,v0x -0.82094 0.00000 -0.82094 v5,v5c,v5x -0.82094 0.00000 -0.82094 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4218 E(BOTTOM)= -2.703 E(TOP)= -2.140 5 6 216 LOCAL ORBITAL :E1_0001: E( 1)= -0.3735 E(BOTTOM)= -1.067 E(TOP)= 0.320 4 5 196 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0300 E(BOTTOM)= 0.771 E(TOP)= 1.290 1 2 128 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.674 E(TOP)= -200.000 3 -1 92 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: -2.3994824 -0.3082150 -0.3082150 -0.3082150 0.5805137 :EIG00006: 0.9349590 1.0175787 1.0175787 1.0175787 1.1189762 :EIG00011: 1.1189762 1.1189762 1.1386737 1.1386737 1.1386737 :EIG00016: 1.4494165 1.4494165 1.9679102 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.3994824 -2.3994824 -0.7317319 -0.7317319 -0.0967253 -0.0967253 -0.0967253 -0.0967253 0.5805137 0.5805137 0.9278188 0.9278188 0.9921103 0.9921103 0.9921103 0.9921103 1.0473264 1.0473264 1.1125623 1.1125623 1.1250158 1.1250158 1.1250158 1.1250158 1.1361280 1.1361280 1.1361280 1.1361280 1.1601618 1.1601618 1.4523304 1.4523304 1.4523304 1.4523304 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95817 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.040882 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1250 5.2752 0.7111 4.9257 0.0000 0.0000 0.0000 0.2662 0.4581 0.0000 0.0000 0.0000 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: 1.9625 -2.3699 5.1656 -0.4261 0.0159 -0.2630 0.0052 -0.2961 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: 0.1625 0.8096 0.1095 0.8841 0.6952 0.8716 4.9205 0.9927 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.363979488 :XSUM : SUM OF EIGENVALUES = -1.010150368 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.1228777147 Phidc= 118.079013972 Eimp-TrlogGimp= -43.7299942555 Tr(Sigma*G)/2-Phidc= -68.9561362575 = 22.857174441 sum_i Sigma_oo(i)*n(i)/2= 56.3281318276 *n/2= 58.931155241 :EORB -5.06818297903 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.310451529 Ry :2S 001: 2S -1688.496567450 Ry :2PP001: 2P* -1628.650611132 Ry :2P 001: 2P -1315.172777003 Ry :3S 001: 3S -428.233776365 Ry :3PP001: 3P* -401.146070366 Ry :3P 001: 3P -328.498009157 Ry :3DD001: 3D* -286.203048128 Ry :3D 001: 3D -271.655548175 Ry :4S 001: 4S -109.566208650 Ry :4PP001: 4P* -97.305006589 Ry :4P 001: 4P -78.157939690 Ry :4DD001: 4D* -58.816608464 Ry :4D 001: 4D -55.322629496 Ry :5S 001: 5S -23.571014417 Ry :5PP001: 5P* -18.740140467 Ry :5P 001: 5P -14.087596891 Ry :4FF001: 4F* -29.879881039 Ry :4F 001: 4F -28.952284699 Ry :5DD001: 5D* -7.041813872 Ry :5D 001: 5D -6.348131621 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866827 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4482.865531 0.000000 8705645.503603 8710128.369134 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9591598 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0395507 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99871 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9604597 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0395403 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000913 :DIS : CHARGE DISTANCE ( 0.0000913 for atom 1 spin 1) 0.0000913 :BIG check (qbig,qrms,qtot) 0.304D-04 0.646D-04 0.913D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.774695934124545E-011 1 :PLANE: INTERSTITIAL TOTAL 3.37182 DISTAN 0.125D-03 % :CHARG: CLM CHARGE TOTAL 16.15393 DISTAN 0.825D-04 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.728D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 54 :INFO : Bounds 0.344D+00 0.200D+00 0.110D+00 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 7.283 RED 0.021 PRED 0.025 NEXT 0.909 :INFO : DMIXM and Projections 0.110D+00 0.909D+00 :DIRP : |BROYD|= 0.331D-04 |PRATT|= 0.433D-04 ANGLE= 49.2 DEGREES :DIRB : |BROYD|= 0.104D-03 |PRATT|= 0.101D-03 ANGLE= 26.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9604630 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0395370 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.95150736 ------- Pu.scf0 -------- --------- :ITE331:331. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58973E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8653728E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8653728E-04 :DEN : DENSITY INTEGRAL = -21883.44168224 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76376 -2.76376 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75897 -2.76376 -0.99520 v5,v5c,v5x -3.75897 -2.76376 -0.99520 :VZERY:v0,v0c,v0x -0.82094 0.00000 -0.82094 v5,v5c,v5x -0.82094 0.00000 -0.82094 :VZERX:v0,v0c,v0x -0.82094 0.00000 -0.82094 v5,v5c,v5x -0.82094 0.00000 -0.82094 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4218 E(BOTTOM)= -2.703 E(TOP)= -2.140 5 6 212 LOCAL ORBITAL :E1_0001: E( 1)= -0.3735 E(BOTTOM)= -1.067 E(TOP)= 0.320 4 5 190 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0301 E(BOTTOM)= 0.771 E(TOP)= 1.290 1 2 129 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.674 E(TOP)= -200.000 3 -1 92 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: -2.3994807 -0.3082138 -0.3082138 -0.3082138 0.5805140 :EIG00006: 0.9349605 1.0175808 1.0175808 1.0175808 1.1189789 :EIG00011: 1.1189789 1.1189789 1.1386741 1.1386741 1.1386741 :EIG00016: 1.4494171 1.4494171 1.9679110 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.3994807 -2.3994807 -0.7317306 -0.7317306 -0.0967243 -0.0967243 -0.0967243 -0.0967243 0.5805140 0.5805140 0.9278205 0.9278205 0.9921125 0.9921125 0.9921125 0.9921125 1.0473284 1.0473284 1.1125649 1.1125649 1.1250162 1.1250162 1.1250162 1.1250162 1.1361306 1.1361306 1.1361306 1.1361306 1.1601622 1.1601622 1.4523310 1.4523310 1.4523310 1.4523310 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95947 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.033515 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1253 5.2758 0.7155 4.9130 0.0000 0.0000 0.0000 0.2676 0.4612 0.0000 0.0000 0.0000 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: 1.9625 -2.3699 5.1656 -0.4261 0.0159 -0.2630 0.0052 -0.2961 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: 0.1628 0.8097 0.1102 0.8844 0.6996 0.8719 4.9078 0.9931 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.363334864 :XSUM : SUM OF EIGENVALUES = -1.006384087 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.3242224169 Phidc= 118.45533714 Eimp-TrlogGimp= -43.9799617712 Tr(Sigma*G)/2-Phidc= -69.1311147232 = 22.8979089388 sum_i Sigma_oo(i)*n(i)/2= 56.5371975537 *n/2= 59.224329303 :EORB -5.08104366018 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.310440094 Ry :2S 001: 2S -1688.496556561 Ry :2PP001: 2P* -1628.650600121 Ry :2P 001: 2P -1315.172766117 Ry :3S 001: 3S -428.233766356 Ry :3PP001: 3P* -401.146060272 Ry :3P 001: 3P -328.497999244 Ry :3DD001: 3D* -286.203038020 Ry :3D 001: 3D -271.655538120 Ry :4S 001: 4S -109.566200157 Ry :4PP001: 4P* -97.304998077 Ry :4P 001: 4P -78.157931490 Ry :4DD001: 4D* -58.816600228 Ry :4D 001: 4D -55.322621353 Ry :5S 001: 5S -23.571008605 Ry :5PP001: 5P* -18.740134829 Ry :5P 001: 5P -14.087591819 Ry :4FF001: 4F* -29.879872787 Ry :4F 001: 4F -28.952276493 Ry :5DD001: 5D* -7.041809344 Ry :5D 001: 5D -6.348127270 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866826 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4483.343284 0.000000 8705645.499186 8710128.842470 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9664263 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0321829 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99861 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9604630 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0395370 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0101276 :DIS : CHARGE DISTANCE ( 0.0101276 for atom 1 spin 1) 0.0101276 :BIG check (qbig,qrms,qtot) 0.338D-02 0.716D-02 0.101D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.327966452354343E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37182 DISTAN 0.236D-02 % :CHARG: CLM CHARGE TOTAL 16.15393 DISTAN 0.793D-02 % :REDuction and DMIX in Broyd: 1.0799 0.2000 :INFO : Dynamic rescale 0.729D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 55 :INFO : Bounds 0.550D-01 0.200D+00 0.125D+02 0.550D-01 :DIRM : MEMORY 8/8 RESCALE 7.286 RED 9.999 PRED 0.909 NEXT 0.008 :INFO : DMIXM and Projections 0.550D-01 0.797D-02 :DIRP : |BROYD|= 0.150D-02 |PRATT|= 0.409D-03 ANGLE= 40.7 DEGREES :DIRB : |BROYD|= 0.866D-02 |PRATT|= 0.442D-02 ANGLE= 23.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9612754 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0387246 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96503535 ------- Pu.scf0 -------- --------- :ITE332:332. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58981E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8676686E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8676686E-04 :DEN : DENSITY INTEGRAL = -21883.37582331 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76420 -2.76420 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75939 -2.76420 -0.99518 v5,v5c,v5x -3.75939 -2.76420 -0.99518 :VZERY:v0,v0c,v0x -0.82099 0.00000 -0.82099 v5,v5c,v5x -0.82099 0.00000 -0.82099 :VZERX:v0,v0c,v0x -0.82099 0.00000 -0.82099 v5,v5c,v5x -0.82099 0.00000 -0.82099 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4222 E(BOTTOM)= -2.704 E(TOP)= -2.141 5 6 213 LOCAL ORBITAL :E1_0001: E( 1)= -0.3739 E(BOTTOM)= -1.067 E(TOP)= 0.320 4 5 201 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0296 E(BOTTOM)= 0.770 E(TOP)= 1.289 1 2 124 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 90 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: -2.3998866 -0.3085027 -0.3085027 -0.3085027 0.5805237 :EIG00006: 0.9346107 1.0171538 1.0171538 1.0171538 1.1184589 :EIG00011: 1.1184589 1.1184589 1.1386267 1.1386267 1.1386267 :EIG00016: 1.4493279 1.4493279 1.9677748 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.3998866 -2.3998866 -0.7320648 -0.7320648 -0.0969902 -0.0969902 -0.0969902 -0.0969902 0.5805237 0.5805237 0.9274592 0.9274592 0.9916678 0.9916678 0.9916678 0.9916678 1.0469135 1.0469135 1.1120556 1.1120556 1.1249654 1.1249654 1.1249654 1.1249654 1.1356228 1.1356228 1.1356228 1.1356228 1.1601188 1.1601188 1.4522431 1.4522431 1.4522431 1.4522431 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95916 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.036029 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1252 5.2760 0.7146 4.9163 0.0000 0.0000 0.0000 0.2673 0.4606 0.0000 0.0000 0.0000 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: 1.9625 -2.3704 5.1659 -0.4263 0.0159 -0.2633 0.0052 -0.2963 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: 0.1627 0.8096 0.1100 0.8842 0.6987 0.8718 4.9111 0.9927 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.358792826 :XSUM : SUM OF EIGENVALUES = -1.010738595 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.3242224169 Phidc= 118.45533714 Eimp-TrlogGimp= -43.9799617712 Tr(Sigma*G)/2-Phidc= -69.1311147232 = 22.8979089388 sum_i Sigma_oo(i)*n(i)/2= 56.5371975537 *n/2= 59.224329303 :EORB -5.08104366018 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.311130911 Ry :2S 001: 2S -1688.497302174 Ry :2PP001: 2P* -1628.651332046 Ry :2P 001: 2P -1315.173511520 Ry :3S 001: 3S -428.234580645 Ry :3PP001: 3P* -401.146870489 Ry :3P 001: 3P -328.498814490 Ry :3DD001: 3D* -286.203847346 Ry :3D 001: 3D -271.656350008 Ry :4S 001: 4S -109.567005264 Ry :4PP001: 4P* -97.305802963 Ry :4P 001: 4P -78.158733630 Ry :4DD001: 4D* -58.817403120 Ry :4D 001: 4D -55.323423799 Ry :5S 001: 5S -23.571796306 Ry :5PP001: 5P* -18.740915762 Ry :5P 001: 5P -14.088349809 Ry :4FF001: 4F* -29.880682761 Ry :4F 001: 4F -28.953086039 Ry :5DD001: 5D* -7.042531852 Ry :5D 001: 5D -6.348837768 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866877 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4483.544221 0.000000 8705645.487043 8710129.031264 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9641025 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0346979 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99880 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9612754 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0387246 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0056073 :DIS : CHARGE DISTANCE ( 0.0056073 for atom 1 spin 1) 0.0056073 :BIG check (qbig,qrms,qtot) 0.187D-02 0.396D-02 0.561D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.048264413156526E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37177 DISTAN 0.134D-02 % :CHARG: CLM CHARGE TOTAL 16.15392 DISTAN 0.439D-02 % :REDuction and DMIX in Broyd: 1.0888 0.2000 :INFO : Dynamic rescale 0.728D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 56 :INFO : Bounds 0.994D-01 0.200D+00 0.745D+01 0.994D-01 :DIRM : MEMORY 8/8 RESCALE 7.282 RED 0.554 PRED 0.008 NEXT 0.013 :INFO : DMIXM and Projections 0.994D-01 0.134D-01 :DIRP : |BROYD|= 0.192D-02 |PRATT|= 0.420D-03 ANGLE= 34.0 DEGREES :DIRB : |BROYD|= 0.113D-01 |PRATT|= 0.442D-02 ANGLE= 23.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9623523 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0376477 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96476866 ------- Pu.scf0 -------- --------- :ITE333:333. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58991E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8710767E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8710767E-04 :DEN : DENSITY INTEGRAL = -21883.28939134 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76478 -2.76478 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75994 -2.76478 -0.99516 v5,v5c,v5x -3.75994 -2.76478 -0.99516 :VZERY:v0,v0c,v0x -0.82104 0.00000 -0.82104 v5,v5c,v5x -0.82104 0.00000 -0.82104 :VZERX:v0,v0c,v0x -0.82104 0.00000 -0.82104 v5,v5c,v5x -0.82104 0.00000 -0.82104 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4227 E(BOTTOM)= -2.704 E(TOP)= -2.141 5 6 214 LOCAL ORBITAL :E1_0001: E( 1)= -0.3743 E(BOTTOM)= -1.068 E(TOP)= 0.319 4 5 199 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0289 E(BOTTOM)= 0.770 E(TOP)= 1.288 1 2 126 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 92 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: -2.4004194 -0.3088821 -0.3088821 -0.3088821 0.5805362 :EIG00006: 0.9341505 1.0165935 1.0165935 1.0165935 1.1177765 :EIG00011: 1.1177765 1.1177765 1.1385641 1.1385641 1.1385641 :EIG00016: 1.4492107 1.4492107 1.9675954 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4004194 -2.4004194 -0.7325038 -0.7325038 -0.0973394 -0.0973394 -0.0973394 -0.0973394 0.5805362 0.5805362 0.9269840 0.9269840 0.9910841 0.9910841 0.9910841 0.9910841 1.0463690 1.0463690 1.1113874 1.1113874 1.1248984 1.1248984 1.1248984 1.1248984 1.1349564 1.1349564 1.1349564 1.1349564 1.1600615 1.1600615 1.4521277 1.4521277 1.4521277 1.4521277 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95876 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.038998 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1252 5.2761 0.7134 4.9205 0.0000 0.0000 0.0000 0.2669 0.4598 0.0000 0.0000 0.0000 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: 1.9625 -2.3709 5.1663 -0.4267 0.0159 -0.2635 0.0052 -0.2966 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: 0.1626 0.8095 0.1098 0.8839 0.6976 0.8715 4.9152 0.9922 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.352821117 :XSUM : SUM OF EIGENVALUES = -1.016465359 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.3242224169 Phidc= 118.45533714 Eimp-TrlogGimp= -43.9799617712 Tr(Sigma*G)/2-Phidc= -69.1311147232 = 22.8979089388 sum_i Sigma_oo(i)*n(i)/2= 56.5371975537 *n/2= 59.224329303 :EORB -5.08104366018 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.312037678 Ry :2S 001: 2S -1688.498281586 Ry :2PP001: 2P* -1628.652293401 Ry :2P 001: 2P -1315.174490662 Ry :3S 001: 3S -428.235649960 Ry :3PP001: 3P* -401.147934490 Ry :3P 001: 3P -328.499884997 Ry :3DD001: 3D* -286.204910240 Ry :3D 001: 3D -271.657416236 Ry :4S 001: 4S -109.568061590 Ry :4PP001: 4P* -97.306859012 Ry :4P 001: 4P -78.159785953 Ry :4DD001: 4D* -58.818456473 Ry :4D 001: 4D -55.324476537 Ry :5S 001: 5S -23.572829469 Ry :5PP001: 5P* -18.741940039 Ry :5P 001: 5P -14.089343968 Ry :4FF001: 4F* -29.881745467 Ry :4F 001: 4F -28.954148167 Ry :5DD001: 5D* -7.043479518 Ry :5D 001: 5D -6.349769691 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866943 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4483.794996 0.000000 8705645.471358 8710129.266354 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9610568 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0376670 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99872 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9623523 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0376477 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000773 :DIS : CHARGE DISTANCE ( 0.0000773 for atom 1 spin 1) 0.0000773 :BIG check (qbig,qrms,qtot) 0.258D-04 0.547D-04 0.773D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.627901199638244E-011 1 :PLANE: INTERSTITIAL TOTAL 3.37171 DISTAN 0.120D-03 % :CHARG: CLM CHARGE TOTAL 16.15390 DISTAN 0.667D-04 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.621D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 57 :INFO : Bounds 0.200D+00 0.200D+00 0.179D+00 0.179D+00 :DIRM : MEMORY 8/8 RESCALE 6.207 RED 0.017 PRED 0.013 NEXT 0.560 :INFO : DMIXM and Projections 0.179D+00 0.560D+00 :DIRP : |BROYD|= 0.806D-03 |PRATT|= 0.574D-04 ANGLE= 72.9 DEGREES :DIRB : |BROYD|= 0.550D-02 |PRATT|= 0.133D-03 ANGLE= 53.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.179 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9618320 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0381680 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96442850 ------- Pu.scf0 -------- --------- :ITE334:334. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58986E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8696522E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8696522E-04 :DEN : DENSITY INTEGRAL = -21883.33170892 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76450 -2.76450 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75967 -2.76450 -0.99517 v5,v5c,v5x -3.75967 -2.76450 -0.99517 :VZERY:v0,v0c,v0x -0.82102 0.00000 -0.82102 v5,v5c,v5x -0.82102 0.00000 -0.82102 :VZERX:v0,v0c,v0x -0.82102 0.00000 -0.82102 v5,v5c,v5x -0.82102 0.00000 -0.82102 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4225 E(BOTTOM)= -2.704 E(TOP)= -2.141 5 6 216 LOCAL ORBITAL :E1_0001: E( 1)= -0.3741 E(BOTTOM)= -1.068 E(TOP)= 0.319 4 5 203 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0292 E(BOTTOM)= 0.770 E(TOP)= 1.289 1 2 124 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 91 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: -2.4001597 -0.3086973 -0.3086973 -0.3086973 0.5805297 :EIG00006: 0.9343750 1.0168668 1.0168668 1.0168668 1.1181095 :EIG00011: 1.1181095 1.1181095 1.1385945 1.1385945 1.1385945 :EIG00016: 1.4492676 1.4492676 1.9676827 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4001597 -2.4001597 -0.7322899 -0.7322899 -0.0971693 -0.0971693 -0.0971693 -0.0971693 0.5805297 0.5805297 0.9272157 0.9272157 0.9913689 0.9913689 0.9913689 0.9913689 1.0466346 1.0466346 1.1117134 1.1117134 1.1249310 1.1249310 1.1249310 1.1249310 1.1352815 1.1352815 1.1352815 1.1352815 1.1600893 1.1600893 1.4521837 1.4521837 1.4521837 1.4521837 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96010 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.031529 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1254 5.2765 0.7179 4.9079 0.0000 0.0000 0.0000 0.2682 0.4630 0.0000 0.0000 0.0000 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: 1.9625 -2.3707 5.1661 -0.4265 0.0159 -0.2634 0.0052 -0.2965 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: 0.1628 0.8097 0.1104 0.8844 0.7020 0.8720 4.9027 0.9928 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.355896786 :XSUM : SUM OF EIGENVALUES = -1.019799777 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.3662328684 Phidc= 118.034044814 Eimp-TrlogGimp= -43.5039007468 Tr(Sigma*G)/2-Phidc= -68.6678119453 = 22.9062903537 sum_i Sigma_oo(i)*n(i)/2= 56.5930148489 *n/2= 59.0352960393 :EORB -5.04699153109 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.311592075 Ry :2S 001: 2S -1688.497801003 Ry :2PP001: 2P* -1628.651821546 Ry :2P 001: 2P -1315.174010214 Ry :3S 001: 3S -428.235125798 Ry :3PP001: 3P* -401.147412900 Ry :3P 001: 3P -328.499360267 Ry :3DD001: 3D* -286.204389205 Ry :3D 001: 3D -271.656893585 Ry :4S 001: 4S -109.567544040 Ry :4PP001: 4P* -97.306341594 Ry :4P 001: 4P -78.159270453 Ry :4DD001: 4D* -58.817940471 Ry :4D 001: 4D -55.323960867 Ry :5S 001: 5S -23.572324346 Ry :5PP001: 5P* -18.741439317 Ry :5P 001: 5P -14.088858154 Ry :4FF001: 4F* -29.881224918 Ry :4F 001: 4F -28.953627914 Ry :5DD001: 5D* -7.043016583 Ry :5D 001: 5D -6.349314499 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866910 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4483.978237 0.000000 8705645.477286 8710129.455524 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9682491 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0301978 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99845 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9618320 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0381680 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0109162 :DIS : CHARGE DISTANCE ( 0.0109162 for atom 1 spin 1) 0.0109162 :BIG check (qbig,qrms,qtot) 0.364D-02 0.772D-02 0.109D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.860117509792435E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37174 DISTAN 0.263D-02 % :CHARG: CLM CHARGE TOTAL 16.15391 DISTAN 0.856D-02 % :REDuction and DMIX in Broyd: 1.0784 0.2000 :INFO : Dynamic rescale 0.621D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 58 :INFO : Bounds 0.893D-01 0.200D+00 0.155D+02 0.893D-01 :DIRM : MEMORY 8/8 RESCALE 6.213 RED 9.999 PRED 0.560 NEXT 0.006 :INFO : DMIXM and Projections 0.893D-01 0.647D-02 :DIRP : |BROYD|= 0.356D-03 |PRATT|= 0.631D-03 ANGLE= 137.6 DEGREES :DIRB : |BROYD|= 0.267D-02 |PRATT|= 0.775D-02 ANGLE= 155.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9615657 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0384343 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.93037682 ------- Pu.scf0 -------- --------- :ITE335:335. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58984E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8686321E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8686321E-04 :DEN : DENSITY INTEGRAL = -21883.35204355 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76436 -2.76436 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75953 -2.76436 -0.99517 v5,v5c,v5x -3.75953 -2.76436 -0.99517 :VZERY:v0,v0c,v0x -0.82100 0.00000 -0.82100 v5,v5c,v5x -0.82100 0.00000 -0.82100 :VZERX:v0,v0c,v0x -0.82100 0.00000 -0.82100 v5,v5c,v5x -0.82100 0.00000 -0.82100 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4224 E(BOTTOM)= -2.704 E(TOP)= -2.141 5 6 216 LOCAL ORBITAL :E1_0001: E( 1)= -0.3740 E(BOTTOM)= -1.067 E(TOP)= 0.320 4 5 199 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0294 E(BOTTOM)= 0.770 E(TOP)= 1.289 1 2 123 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 90 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: -2.4000338 -0.3086079 -0.3086079 -0.3086079 0.5805256 :EIG00006: 0.9344837 1.0169988 1.0169988 1.0169988 1.1182706 :EIG00011: 1.1182706 1.1182706 1.1386084 1.1386084 1.1386084 :EIG00016: 1.4492943 1.4492943 1.9677246 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4000338 -2.4000338 -0.7321863 -0.7321863 -0.0970871 -0.0970871 -0.0970871 -0.0970871 0.5805256 0.5805256 0.9273280 0.9273280 0.9915064 0.9915064 0.9915064 0.9915064 1.0467628 1.0467628 1.1118712 1.1118712 1.1249459 1.1249459 1.1249459 1.1249459 1.1354389 1.1354389 1.1354389 1.1354389 1.1601020 1.1601020 1.4522100 1.4522100 1.4522100 1.4522100 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96019 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.031123 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1254 5.2766 0.7181 4.9071 0.0000 0.0000 0.0000 0.2683 0.4632 0.0000 0.0000 0.0000 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: 1.9625 -2.3705 5.1660 -0.4264 0.0159 -0.2633 0.0052 -0.2964 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: 0.1629 0.8097 0.1105 0.8844 0.7023 0.8720 4.9019 0.9929 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.357297302 :XSUM : SUM OF EIGENVALUES = -1.018457011 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.3662328684 Phidc= 118.034044814 Eimp-TrlogGimp= -43.5039007468 Tr(Sigma*G)/2-Phidc= -68.6678119453 = 22.9062903537 sum_i Sigma_oo(i)*n(i)/2= 56.5930148489 *n/2= 59.0352960393 :EORB -5.04699153109 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.311379817 Ry :2S 001: 2S -1688.497571055 Ry :2PP001: 2P* -1628.651595953 Ry :2P 001: 2P -1315.173780327 Ry :3S 001: 3S -428.234874385 Ry :3PP001: 3P* -401.147162758 Ry :3P 001: 3P -328.499108569 Ry :3DD001: 3D* -286.204139303 Ry :3D 001: 3D -271.656642889 Ry :4S 001: 4S -109.567295632 Ry :4PP001: 4P* -97.306093253 Ry :4P 001: 4P -78.159022954 Ry :4DD001: 4D* -58.817692719 Ry :4D 001: 4D -55.323713247 Ry :5S 001: 5S -23.572080792 Ry :5PP001: 5P* -18.741197830 Ry :5P 001: 5P -14.088623672 Ry :4FF001: 4F* -29.880974932 Ry :4F 001: 4F -28.953378059 Ry :5DD001: 5D* -7.042792979 Ry :5D 001: 5D -6.349094581 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866895 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4483.929981 0.000000 8705645.482133 8710129.412114 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9689806 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0297925 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99877 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9615657 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0384343 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0120424 :DIS : CHARGE DISTANCE ( 0.0120424 for atom 1 spin 1) 0.0120424 :BIG check (qbig,qrms,qtot) 0.401D-02 0.852D-02 0.120D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.706066817076655E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37173 DISTAN 0.292D-02 % :CHARG: CLM CHARGE TOTAL 16.15392 DISTAN 0.944D-02 % :REDuction and DMIX in Broyd: 1.0762 0.2000 :INFO : Dynamic rescale 0.621D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 59 :INFO : Bounds 0.810D-01 0.200D+00 0.183D+02 0.810D-01 :DIRM : MEMORY 8/8 RESCALE 6.210 RED 1.103 PRED 0.006 NEXT 0.005 :INFO : DMIXM and Projections 0.810D-01 0.547D-02 :DIRP : |BROYD|= 0.308D-03 |PRATT|= 0.636D-03 ANGLE= 137.8 DEGREES :DIRB : |BROYD|= 0.170D-02 |PRATT|= 0.775D-02 ANGLE= 156.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9614154 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0385846 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.93046119 ------- Pu.scf0 -------- --------- :ITE336:336. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58982E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8682659E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8682659E-04 :DEN : DENSITY INTEGRAL = -21883.36475085 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76428 -2.76428 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75946 -2.76428 -0.99518 v5,v5c,v5x -3.75946 -2.76428 -0.99518 :VZERY:v0,v0c,v0x -0.82099 0.00000 -0.82099 v5,v5c,v5x -0.82099 0.00000 -0.82099 :VZERX:v0,v0c,v0x -0.82099 0.00000 -0.82099 v5,v5c,v5x -0.82099 0.00000 -0.82099 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4223 E(BOTTOM)= -2.704 E(TOP)= -2.141 5 6 212 LOCAL ORBITAL :E1_0001: E( 1)= -0.3739 E(BOTTOM)= -1.067 E(TOP)= 0.320 4 5 198 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0295 E(BOTTOM)= 0.770 E(TOP)= 1.289 1 2 125 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 90 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: -2.3999545 -0.3085511 -0.3085511 -0.3085511 0.5805250 :EIG00006: 0.9345519 1.0170824 1.0170824 1.0170824 1.1183719 :EIG00011: 1.1183719 1.1183719 1.1386187 1.1386187 1.1386187 :EIG00016: 1.4493128 1.4493128 1.9677517 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.3999545 -2.3999545 -0.7321208 -0.7321208 -0.0970348 -0.0970348 -0.0970347 -0.0970347 0.5805250 0.5805250 0.9273985 0.9273985 0.9915934 0.9915934 0.9915934 0.9915934 1.0468441 1.0468441 1.1119704 1.1119704 1.1249568 1.1249568 1.1249568 1.1249568 1.1355378 1.1355378 1.1355378 1.1355378 1.1601114 1.1601114 1.4522283 1.4522283 1.4522283 1.4522283 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96026 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.030462 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1254 5.2765 0.7183 4.9063 0.0000 0.0000 0.0000 0.2684 0.4633 0.0000 0.0000 0.0000 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: 1.9625 -2.3704 5.1660 -0.4264 0.0159 -0.2633 0.0052 -0.2964 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: 0.1629 0.8097 0.1105 0.8845 0.7025 0.8721 4.9011 0.9930 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.358188326 :XSUM : SUM OF EIGENVALUES = -1.017619786 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.3662328684 Phidc= 118.034044814 Eimp-TrlogGimp= -43.5039007468 Tr(Sigma*G)/2-Phidc= -68.6678119453 = 22.9062903537 sum_i Sigma_oo(i)*n(i)/2= 56.5930148489 *n/2= 59.0352960393 :EORB -5.04699153109 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.311247945 Ry :2S 001: 2S -1688.497428571 Ry :2PP001: 2P* -1628.651456148 Ry :2P 001: 2P -1315.173637885 Ry :3S 001: 3S -428.234718142 Ry :3PP001: 3P* -401.147007344 Ry :3P 001: 3P -328.498952093 Ry :3DD001: 3D* -286.203984089 Ry :3D 001: 3D -271.656487151 Ry :4S 001: 4S -109.567140475 Ry :4PP001: 4P* -97.305938148 Ry :4P 001: 4P -78.158868254 Ry :4DD001: 4D* -58.817537897 Ry :4D 001: 4D -55.323558474 Ry :5S 001: 5S -23.571928123 Ry :5PP001: 5P* -18.741046426 Ry :5P 001: 5P -14.088476570 Ry :4FF001: 4F* -29.880818746 Ry :4F 001: 4F -28.953221938 Ry :5DD001: 5D* -7.042652657 Ry :5D 001: 5D -6.348956555 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866885 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4483.887687 0.000000 8705645.485905 8710129.373591 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9694286 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0291310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99856 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9614154 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0385846 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0130826 :DIS : CHARGE DISTANCE ( 0.0130826 for atom 1 spin 1) 0.0130826 :BIG check (qbig,qrms,qtot) 0.436D-02 0.925D-02 0.131D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.114621914034160E-008 1 :PLANE: INTERSTITIAL TOTAL 3.37176 DISTAN 0.313D-02 % :CHARG: CLM CHARGE TOTAL 16.15392 DISTAN 0.103D-01 % :REDuction and DMIX in Broyd: 1.0742 0.2000 :INFO : Dynamic rescale 0.621D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 60 :INFO : Bounds 0.746D-01 0.200D+00 0.168D+02 0.746D-01 :DIRM : MEMORY 8/8 RESCALE 6.212 RED 1.086 PRED 0.005 NEXT 0.006 :INFO : DMIXM and Projections 0.746D-01 0.597D-02 :DIRP : |BROYD|= 0.414D-03 |PRATT|= 0.628D-03 ANGLE= 46.7 DEGREES :DIRB : |BROYD|= 0.227D-02 |PRATT|= 0.775D-02 ANGLE= 24.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9616242 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0383758 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.93051554 ------- Pu.scf0 -------- --------- :ITE337:337. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58984E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8689291E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8689291E-04 :DEN : DENSITY INTEGRAL = -21883.34786175 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76439 -2.76439 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75956 -2.76439 -0.99517 v5,v5c,v5x -3.75956 -2.76439 -0.99517 :VZERY:v0,v0c,v0x -0.82100 0.00000 -0.82100 v5,v5c,v5x -0.82100 0.00000 -0.82100 :VZERX:v0,v0c,v0x -0.82100 0.00000 -0.82100 v5,v5c,v5x -0.82100 0.00000 -0.82100 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4224 E(BOTTOM)= -2.704 E(TOP)= -2.141 5 6 212 LOCAL ORBITAL :E1_0001: E( 1)= -0.3740 E(BOTTOM)= -1.067 E(TOP)= 0.319 4 5 196 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0293 E(BOTTOM)= 0.770 E(TOP)= 1.289 1 2 125 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 91 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: -2.4000615 -0.3086279 -0.3086279 -0.3086279 0.5805255 :EIG00006: 0.9344600 1.0169700 1.0169700 1.0169700 1.1182357 :EIG00011: 1.1182357 1.1182357 1.1386046 1.1386046 1.1386046 :EIG00016: 1.4492876 1.4492876 1.9677150 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4000615 -2.4000615 -0.7322093 -0.7322093 -0.0971056 -0.0971056 -0.0971056 -0.0971056 0.5805255 0.5805255 0.9273036 0.9273036 0.9914764 0.9914764 0.9914764 0.9914764 1.0467348 1.0467348 1.1118370 1.1118370 1.1249419 1.1249419 1.1249419 1.1249419 1.1354048 1.1354048 1.1354048 1.1354048 1.1600984 1.1600984 1.4522034 1.4522034 1.4522034 1.4522034 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96017 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.031055 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1254 5.2766 0.7181 4.9071 0.0000 0.0000 0.0000 0.2683 0.4631 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9625 -2.3705 5.1661 -0.4265 0.0159 -0.2634 0.0052 -0.2964 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: 0.1629 0.8097 0.1105 0.8844 0.7022 0.8720 4.9019 0.9929 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.356983437 :XSUM : SUM OF EIGENVALUES = -1.018769320 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.3662328684 Phidc= 118.034044814 Eimp-TrlogGimp= -43.5039007468 Tr(Sigma*G)/2-Phidc= -68.6678119453 = 22.9062903537 sum_i Sigma_oo(i)*n(i)/2= 56.5930148489 *n/2= 59.0352960393 :EORB -5.04699153109 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.311421584 Ry :2S 001: 2S -1688.497616653 Ry :2PP001: 2P* -1628.651640601 Ry :2P 001: 2P -1315.173825914 Ry :3S 001: 3S -428.234924911 Ry :3PP001: 3P* -401.147212977 Ry :3P 001: 3P -328.499159203 Ry :3DD001: 3D* -286.204189453 Ry :3D 001: 3D -271.656693233 Ry :4S 001: 4S -109.567346295 Ry :4PP001: 4P* -97.306143893 Ry :4P 001: 4P -78.159073576 Ry :4DD001: 4D* -58.817743374 Ry :4D 001: 4D -55.323763921 Ry :5S 001: 5S -23.572131812 Ry :5PP001: 5P* -18.741248503 Ry :5P 001: 5P -14.088673154 Ry :4FF001: 4F* -29.881026048 Ry :4F 001: 4F -28.953429171 Ry :5DD001: 5D* -7.042840412 Ry :5D 001: 5D -6.349141316 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866898 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4483.927141 0.000000 8705645.478981 8710129.406122 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9688313 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0297244 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99856 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9616242 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0383758 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0119689 :DIS : CHARGE DISTANCE ( 0.0119689 for atom 1 spin 1) 0.0119689 :BIG check (qbig,qrms,qtot) 0.399D-02 0.846D-02 0.120D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.308668053839475E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37172 DISTAN 0.286D-02 % :CHARG: CLM CHARGE TOTAL 16.15392 DISTAN 0.938D-02 % :REDuction and DMIX in Broyd: 1.0763 0.2000 :INFO : Dynamic rescale 0.621D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 61 :INFO : Bounds 0.816D-01 0.200D+00 0.193D+02 0.816D-01 :DIRM : MEMORY 8/8 RESCALE 6.209 RED 0.915 PRED 0.006 NEXT 0.005 :INFO : DMIXM and Projections 0.816D-01 0.518D-02 :DIRP : |BROYD|= 0.388D-03 |PRATT|= 0.627D-03 ANGLE= 45.9 DEGREES :DIRB : |BROYD|= 0.222D-02 |PRATT|= 0.775D-02 ANGLE= 24.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9618292 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0381708 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.93044512 ------- Pu.scf0 -------- --------- :ITE338:338. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58986E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8695708E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8695708E-04 :DEN : DENSITY INTEGRAL = -21883.33123522 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76450 -2.76450 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75966 -2.76450 -0.99516 v5,v5c,v5x -3.75966 -2.76450 -0.99516 :VZERY:v0,v0c,v0x -0.82101 0.00000 -0.82101 v5,v5c,v5x -0.82101 0.00000 -0.82101 :VZERX:v0,v0c,v0x -0.82101 0.00000 -0.82101 v5,v5c,v5x -0.82101 0.00000 -0.82101 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4225 E(BOTTOM)= -2.704 E(TOP)= -2.141 5 6 211 LOCAL ORBITAL :E1_0001: E( 1)= -0.3741 E(BOTTOM)= -1.068 E(TOP)= 0.319 4 5 202 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0292 E(BOTTOM)= 0.770 E(TOP)= 1.289 1 2 131 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 94 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: -2.4001659 -0.3087026 -0.3087026 -0.3087026 0.5805265 :EIG00006: 0.9343702 1.0168601 1.0168601 1.0168601 1.1181025 :EIG00011: 1.1181025 1.1181025 1.1385913 1.1385913 1.1385913 :EIG00016: 1.4492634 1.4492634 1.9676795 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4001659 -2.4001659 -0.7322956 -0.7322956 -0.0971745 -0.0971745 -0.0971745 -0.0971745 0.5805265 0.5805265 0.9272109 0.9272109 0.9913620 0.9913620 0.9913620 0.9913620 1.0466280 1.0466280 1.1117066 1.1117066 1.1249278 1.1249278 1.1249278 1.1249278 1.1352746 1.1352746 1.1352746 1.1352746 1.1600862 1.1600862 1.4521796 1.4521796 1.4521796 1.4521796 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96010 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.031843 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1254 5.2766 0.7179 4.9081 0.0000 0.0000 0.0000 0.2682 0.4630 0.0000 0.0000 0.0000 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: 1.9625 -2.3707 5.1661 -0.4265 0.0159 -0.2634 0.0052 -0.2965 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: 0.1628 0.8097 0.1104 0.8844 0.7020 0.8720 4.9029 0.9928 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.355801722 :XSUM : SUM OF EIGENVALUES = -1.019910618 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.3662328684 Phidc= 118.034044814 Eimp-TrlogGimp= -43.5039007468 Tr(Sigma*G)/2-Phidc= -68.6678119453 = 22.9062903537 sum_i Sigma_oo(i)*n(i)/2= 56.5930148489 *n/2= 59.0352960393 :EORB -5.04699153109 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.311593667 Ry :2S 001: 2S -1688.497802812 Ry :2PP001: 2P* -1628.651823227 Ry :2P 001: 2P -1315.174012020 Ry :3S 001: 3S -428.235129121 Ry :3PP001: 3P* -401.147416098 Ry :3P 001: 3P -328.499363715 Ry :3DD001: 3D* -286.204392322 Ry :3D 001: 3D -271.656896789 Ry :4S 001: 4S -109.567549084 Ry :4PP001: 4P* -97.306346615 Ry :4P 001: 4P -78.159275789 Ry :4DD001: 4D* -58.817945754 Ry :4D 001: 4D -55.323966244 Ry :5S 001: 5S -23.572331811 Ry :5PP001: 5P* -18.741446880 Ry :5P 001: 5P -14.088866014 Ry :4FF001: 4F* -29.881230225 Ry :4F 001: 4F -28.953633268 Ry :5DD001: 5D* -7.043024499 Ry :5D 001: 5D -6.349322429 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866911 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4483.985510 0.000000 8705645.473379 8710129.458889 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9682502 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0305124 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99876 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9618292 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0381708 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0106740 :DIS : CHARGE DISTANCE ( 0.0106740 for atom 1 spin 1) 0.0106740 :BIG check (qbig,qrms,qtot) 0.356D-02 0.755D-02 0.107D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.587729237921097E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37168 DISTAN 0.258D-02 % :CHARG: CLM CHARGE TOTAL 16.15391 DISTAN 0.837D-02 % :REDuction and DMIX in Broyd: 1.0789 0.2000 :INFO : Dynamic rescale 0.621D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 62 :INFO : Bounds 0.914D-01 0.200D+00 0.199D+02 0.914D-01 :DIRM : MEMORY 8/8 RESCALE 6.211 RED 0.892 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.914D-01 0.504D-02 :DIRP : |BROYD|= 0.346D-03 |PRATT|= 0.635D-03 ANGLE= 41.5 DEGREES :DIRB : |BROYD|= 0.205D-02 |PRATT|= 0.775D-02 ANGLE= 25.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9620292 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0379708 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.93038438 ------- Pu.scf0 -------- --------- :ITE339:339. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58987E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8703316E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8703316E-04 :DEN : DENSITY INTEGRAL = -21883.31587090 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76460 -2.76460 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75976 -2.76460 -0.99516 v5,v5c,v5x -3.75976 -2.76460 -0.99516 :VZERY:v0,v0c,v0x -0.82102 0.00000 -0.82102 v5,v5c,v5x -0.82102 0.00000 -0.82102 :VZERX:v0,v0c,v0x -0.82102 0.00000 -0.82102 v5,v5c,v5x -0.82102 0.00000 -0.82102 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4226 E(BOTTOM)= -2.704 E(TOP)= -2.141 5 6 213 LOCAL ORBITAL :E1_0001: E( 1)= -0.3741 E(BOTTOM)= -1.068 E(TOP)= 0.319 4 5 198 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0291 E(BOTTOM)= 0.770 E(TOP)= 1.288 1 2 126 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 91 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: -2.4002632 -0.3087722 -0.3087722 -0.3087722 0.5805278 :EIG00006: 0.9342867 1.0167581 1.0167581 1.0167581 1.1179788 :EIG00011: 1.1179788 1.1179788 1.1385792 1.1385792 1.1385792 :EIG00016: 1.4492412 1.4492412 1.9676467 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4002632 -2.4002632 -0.7323760 -0.7323760 -0.0972387 -0.0972387 -0.0972387 -0.0972387 0.5805278 0.5805278 0.9271246 0.9271246 0.9912559 0.9912559 0.9912559 0.9912559 1.0465288 1.0465288 1.1115854 1.1115854 1.1249149 1.1249149 1.1249149 1.1249149 1.1351537 1.1351537 1.1351537 1.1351537 1.1600751 1.1600751 1.4521577 1.4521577 1.4521577 1.4521577 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96002 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.032368 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1254 5.2766 0.7176 4.9088 0.0000 0.0000 0.0000 0.2682 0.4628 0.0000 0.0000 0.0000 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: 1.9625 -2.3708 5.1662 -0.4266 0.0159 -0.2635 0.0052 -0.2965 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: 0.1628 0.8096 0.1104 0.8843 0.7018 0.8720 4.9036 0.9927 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.354715029 :XSUM : SUM OF EIGENVALUES = -1.020947471 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.3662328684 Phidc= 118.034044814 Eimp-TrlogGimp= -43.5039007468 Tr(Sigma*G)/2-Phidc= -68.6678119453 = 22.9062903537 sum_i Sigma_oo(i)*n(i)/2= 56.5930148489 *n/2= 59.0352960393 :EORB -5.04699153109 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.311752391 Ry :2S 001: 2S -1688.497974728 Ry :2PP001: 2P* -1628.651991859 Ry :2P 001: 2P -1315.174183890 Ry :3S 001: 3S -428.235317665 Ry :3PP001: 3P* -401.147603643 Ry :3P 001: 3P -328.499552528 Ry :3DD001: 3D* -286.204579648 Ry :3D 001: 3D -271.657084744 Ry :4S 001: 4S -109.567736195 Ry :4PP001: 4P* -97.306533666 Ry :4P 001: 4P -78.159462375 Ry :4DD001: 4D* -58.818132504 Ry :4D 001: 4D -55.324152946 Ry :5S 001: 5S -23.572516755 Ry :5PP001: 5P* -18.741630365 Ry :5P 001: 5P -14.089044527 Ry :4FF001: 4F* -29.881418654 Ry :4F 001: 4F -28.953821622 Ry :5DD001: 5D* -7.043195037 Ry :5D 001: 5D -6.349490260 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866922 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4484.027644 0.000000 8705645.467642 8710129.495286 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9676897 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0310377 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99873 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9620292 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0379708 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0096854 :DIS : CHARGE DISTANCE ( 0.0096854 for atom 1 spin 1) 0.0096854 :BIG check (qbig,qrms,qtot) 0.323D-02 0.685D-02 0.969D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.173261516463733E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37166 DISTAN 0.233D-02 % :CHARG: CLM CHARGE TOTAL 16.15391 DISTAN 0.759D-02 % :REDuction and DMIX in Broyd: 1.0808 0.2000 :INFO : Dynamic rescale 0.704D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 63 :INFO : Bounds 0.101D+00 0.200D+00 0.171D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 7.040 RED 0.907 PRED 0.005 NEXT 0.006 :INFO : DMIXM and Projections 0.101D+00 0.585D-02 :DIRP : |BROYD|= 0.930D-03 |PRATT|= 0.716D-03 ANGLE= 38.7 DEGREES :DIRB : |BROYD|= 0.553D-02 |PRATT|= 0.776D-02 ANGLE= 24.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9625591 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0374409 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.93031657 ------- Pu.scf0 -------- --------- :ITE340:340. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58992E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8721244E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8721244E-04 :DEN : DENSITY INTEGRAL = -21883.27400349 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76488 -2.76488 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76003 -2.76488 -0.99514 v5,v5c,v5x -3.76003 -2.76488 -0.99514 :VZERY:v0,v0c,v0x -0.82105 0.00000 -0.82105 v5,v5c,v5x -0.82105 0.00000 -0.82105 :VZERX:v0,v0c,v0x -0.82105 0.00000 -0.82105 v5,v5c,v5x -0.82105 0.00000 -0.82105 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4229 E(BOTTOM)= -2.704 E(TOP)= -2.142 5 6 210 LOCAL ORBITAL :E1_0001: E( 1)= -0.3743 E(BOTTOM)= -1.068 E(TOP)= 0.319 4 5 200 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0288 E(BOTTOM)= 0.770 E(TOP)= 1.288 1 2 126 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 93 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: -2.4005230 -0.3089573 -0.3089573 -0.3089573 0.5805339 :EIG00006: 0.9340626 1.0164851 1.0164851 1.0164851 1.1176465 :EIG00011: 1.1176465 1.1176465 1.1385488 1.1385488 1.1385488 :EIG00016: 1.4491840 1.4491840 1.9675596 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4005230 -2.4005230 -0.7325901 -0.7325901 -0.0974091 -0.0974091 -0.0974090 -0.0974090 0.5805339 0.5805339 0.9268932 0.9268932 0.9909716 0.9909716 0.9909716 0.9909716 1.0462635 1.0462635 1.1112600 1.1112600 1.1248823 1.1248823 1.1248823 1.1248823 1.1348293 1.1348293 1.1348293 1.1348293 1.1600472 1.1600472 1.4521014 1.4521014 1.4521014 1.4521014 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95982 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.033646 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1253 5.2766 0.7171 4.9107 0.0000 0.0000 0.0000 0.2680 0.4624 0.0000 0.0000 0.0000 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: 1.9625 -2.3710 5.1664 -0.4267 0.0159 -0.2636 0.0052 -0.2967 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1628 0.8096 0.1103 0.8842 0.7012 0.8718 4.9055 0.9924 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.351812992 :XSUM : SUM OF EIGENVALUES = -1.023714061 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.3662328684 Phidc= 118.034044814 Eimp-TrlogGimp= -43.5039007468 Tr(Sigma*G)/2-Phidc= -68.6678119453 = 22.9062903537 sum_i Sigma_oo(i)*n(i)/2= 56.5930148489 *n/2= 59.0352960393 :EORB -5.04699153109 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.312189634 Ry :2S 001: 2S -1688.498447519 Ry :2PP001: 2P* -1628.652455812 Ry :2P 001: 2P -1315.174656550 Ry :3S 001: 3S -428.235834613 Ry :3PP001: 3P* -401.148117969 Ry :3P 001: 3P -328.500070094 Ry :3DD001: 3D* -286.205093423 Ry :3D 001: 3D -271.657600165 Ry :4S 001: 4S -109.568247444 Ry :4PP001: 4P* -97.307044773 Ry :4P 001: 4P -78.159971817 Ry :4DD001: 4D* -58.818642435 Ry :4D 001: 4D -55.324662624 Ry :5S 001: 5S -23.573018312 Ry :5PP001: 5P* -18.742127703 Ry :5P 001: 5P -14.089527552 Ry :4FF001: 4F* -29.881933147 Ry :4F 001: 4F -28.954335857 Ry :5DD001: 5D* -7.043655725 Ry :5D 001: 5D -6.349943381 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866954 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4484.147286 0.000000 8705645.457726 8710129.605012 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9661861 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0323160 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99850 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9625591 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0374409 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0070224 :DIS : CHARGE DISTANCE ( 0.0070224 for atom 1 spin 1) 0.0070224 :BIG check (qbig,qrms,qtot) 0.234D-02 0.497D-02 0.702D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.335697708256268E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37163 DISTAN 0.171D-02 % :CHARG: CLM CHARGE TOTAL 16.15390 DISTAN 0.550D-02 % :REDuction and DMIX in Broyd: 1.0861 0.2000 :INFO : Dynamic rescale 0.703D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 64 :INFO : Bounds 0.139D+00 0.200D+00 0.112D+02 0.139D+00 :DIRM : MEMORY 8/8 RESCALE 7.029 RED 0.725 PRED 0.006 NEXT 0.009 :INFO : DMIXM and Projections 0.139D+00 0.894D-02 :DIRP : |BROYD|= 0.329D-03 |PRATT|= 0.724D-03 ANGLE= 126.2 DEGREES :DIRB : |BROYD|= 0.174D-02 |PRATT|= 0.776D-02 ANGLE= 154.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.139 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9623955 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0376045 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.93014273 ------- Pu.scf0 -------- --------- :ITE341:341. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58991E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8715349E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8715349E-04 :DEN : DENSITY INTEGRAL = -21883.28697316 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76480 -2.76480 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.75995 -2.76480 -0.99515 v5,v5c,v5x -3.75995 -2.76480 -0.99515 :VZERY:v0,v0c,v0x -0.82105 0.00000 -0.82105 v5,v5c,v5x -0.82105 0.00000 -0.82105 :VZERX:v0,v0c,v0x -0.82105 0.00000 -0.82105 v5,v5c,v5x -0.82105 0.00000 -0.82105 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4228 E(BOTTOM)= -2.704 E(TOP)= -2.141 5 6 214 LOCAL ORBITAL :E1_0001: E( 1)= -0.3743 E(BOTTOM)= -1.068 E(TOP)= 0.319 4 5 202 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0289 E(BOTTOM)= 0.770 E(TOP)= 1.288 1 2 125 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 91 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: -2.4004411 -0.3088986 -0.3088986 -0.3088986 0.5805332 :EIG00006: 0.9341332 1.0165711 1.0165711 1.0165711 1.1177508 :EIG00011: 1.1177508 1.1177508 1.1385593 1.1385593 1.1385593 :EIG00016: 1.4492030 1.4492030 1.9675877 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4004411 -2.4004411 -0.7325224 -0.7325224 -0.0973549 -0.0973549 -0.0973549 -0.0973549 0.5805332 0.5805332 0.9269661 0.9269661 0.9910611 0.9910611 0.9910611 0.9910611 1.0463472 1.0463472 1.1113622 1.1113622 1.1248935 1.1248935 1.1248935 1.1248935 1.1349312 1.1349312 1.1349312 1.1349312 1.1600569 1.1600569 1.4521200 1.4521200 1.4521200 1.4521200 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95989 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.033163 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1254 5.2766 0.7172 4.9101 0.0000 0.0000 0.0000 0.2680 0.4626 0.0000 0.0000 0.0000 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: 1.9625 -2.3709 5.1663 -0.4267 0.0159 -0.2636 0.0052 -0.2966 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: 0.1628 0.8096 0.1103 0.8842 0.7014 0.8719 4.9049 0.9925 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.352725907 :XSUM : SUM OF EIGENVALUES = -1.022846022 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.3662328684 Phidc= 118.034044814 Eimp-TrlogGimp= -43.5039007468 Tr(Sigma*G)/2-Phidc= -68.6678119453 = 22.9062903537 sum_i Sigma_oo(i)*n(i)/2= 56.5930148489 *n/2= 59.0352960393 :EORB -5.04699153109 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.312056245 Ry :2S 001: 2S -1688.498302852 Ry :2PP001: 2P* -1628.652313959 Ry :2P 001: 2P -1315.174511924 Ry :3S 001: 3S -428.235675608 Ry :3PP001: 3P* -401.147959834 Ry :3P 001: 3P -328.499910836 Ry :3DD001: 3D* -286.204935482 Ry :3D 001: 3D -271.657441675 Ry :4S 001: 4S -109.568089313 Ry :4PP001: 4P* -97.306886699 Ry :4P 001: 4P -78.159814094 Ry :4DD001: 4D* -58.818484586 Ry :4D 001: 4D -55.324504805 Ry :5S 001: 5S -23.572861995 Ry :5PP001: 5P* -18.741972639 Ry :5P 001: 5P -14.089376749 Ry :4FF001: 4F* -29.881773888 Ry :4F 001: 4F -28.954176655 Ry :5DD001: 5D* -7.043511728 Ry :5D 001: 5D -6.349801692 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866944 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4484.113924 0.000000 8705645.462939 8710129.576862 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9666714 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0318325 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99850 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9623955 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0376045 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0079096 :DIS : CHARGE DISTANCE ( 0.0079096 for atom 1 spin 1) 0.0079096 :BIG check (qbig,qrms,qtot) 0.264D-02 0.559D-02 0.791D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.180787755876358E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37165 DISTAN 0.192D-02 % :CHARG: CLM CHARGE TOTAL 16.15390 DISTAN 0.620D-02 % :REDuction and DMIX in Broyd: 1.0843 0.2000 :INFO : Dynamic rescale 0.703D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 65 :INFO : Bounds 0.123D+00 0.200D+00 0.939D+01 0.123D+00 :DIRM : MEMORY 8/8 RESCALE 7.026 RED 1.127 PRED 0.009 NEXT 0.011 :INFO : DMIXM and Projections 0.123D+00 0.106D-01 :DIRP : |BROYD|= 0.954D-03 |PRATT|= 0.719D-03 ANGLE= 47.9 DEGREES :DIRB : |BROYD|= 0.542D-02 |PRATT|= 0.776D-02 ANGLE= 24.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9629024 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0370976 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.93020427 ------- Pu.scf0 -------- --------- :ITE342:342. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.58995E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8730716E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8730716E-04 :DEN : DENSITY INTEGRAL = -21883.24606266 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76507 -2.76507 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76021 -2.76507 -0.99513 v5,v5c,v5x -3.76021 -2.76507 -0.99513 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4230 E(BOTTOM)= -2.704 E(TOP)= -2.142 5 6 210 LOCAL ORBITAL :E1_0001: E( 1)= -0.3745 E(BOTTOM)= -1.068 E(TOP)= 0.319 4 5 199 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0286 E(BOTTOM)= 0.769 E(TOP)= 1.288 1 2 121 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 90 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: -2.4006948 -0.3090795 -0.3090795 -0.3090795 0.5805380 :EIG00006: 0.9339148 1.0163040 1.0163040 1.0163040 1.1174262 :EIG00011: 1.1174262 1.1174262 1.1385290 1.1385290 1.1385290 :EIG00016: 1.4491461 1.4491461 1.9675026 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4006948 -2.4006948 -0.7327315 -0.7327315 -0.0975216 -0.0975216 -0.0975216 -0.0975216 0.5805380 0.5805380 0.9267405 0.9267405 0.9907830 0.9907830 0.9907830 0.9907830 1.0460876 1.0460876 1.1110443 1.1110443 1.1248610 1.1248610 1.1248610 1.1248610 1.1346142 1.1346142 1.1346142 1.1346142 1.1600291 1.1600291 1.4520641 1.4520641 1.4520641 1.4520641 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95969 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034914 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1253 5.2766 0.7167 4.9124 0.0000 0.0000 0.0000 0.2679 0.4621 0.0000 0.0000 0.0000 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: 1.9625 -2.3712 5.1665 -0.4268 0.0158 -0.2637 0.0052 -0.2968 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: 0.1628 0.8095 0.1102 0.8841 0.7008 0.8718 4.9072 0.9923 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.349885715 :XSUM : SUM OF EIGENVALUES = -1.025560107 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.3662328684 Phidc= 118.034044814 Eimp-TrlogGimp= -43.5039007468 Tr(Sigma*G)/2-Phidc= -68.6678119453 = 22.9062903537 sum_i Sigma_oo(i)*n(i)/2= 56.5930148489 *n/2= 59.0352960393 :EORB -5.04699153109 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.312483491 Ry :2S 001: 2S -1688.498764566 Ry :2PP001: 2P* -1628.652767067 Ry :2P 001: 2P -1315.174973506 Ry :3S 001: 3S -428.236180557 Ry :3PP001: 3P* -401.148462212 Ry :3P 001: 3P -328.500416408 Ry :3DD001: 3D* -286.205437299 Ry :3D 001: 3D -271.657945110 Ry :4S 001: 4S -109.568588959 Ry :4PP001: 4P* -97.307386202 Ry :4P 001: 4P -78.160312001 Ry :4DD001: 4D* -58.818982957 Ry :4D 001: 4D -55.325002936 Ry :5S 001: 5S -23.573352130 Ry :5PP001: 5P* -18.742458643 Ry :5P 001: 5P -14.089848732 Ry :4FF001: 4F* -29.882276698 Ry :4F 001: 4F -28.954679215 Ry :5DD001: 5D* -7.043961834 Ry :5D 001: 5D -6.350244388 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99866976 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4484.235527 0.000000 8705645.453310 8710129.688836 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9652113 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0335833 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99879 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9629024 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0370976 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0049037 :DIS : CHARGE DISTANCE ( 0.0049037 for atom 1 spin 1) 0.0049037 :BIG check (qbig,qrms,qtot) 0.163D-02 0.347D-02 0.490D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.747980502651037E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37160 DISTAN 0.124D-02 % :CHARG: CLM CHARGE TOTAL 16.15390 DISTAN 0.385D-02 % :REDuction and DMIX in Broyd: 1.0902 0.2000 :INFO : Dynamic rescale 0.868D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 66 :INFO : Bounds 0.200D+00 0.200D+00 0.225D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 8.684 RED 0.622 PRED 0.011 NEXT 0.045 :INFO : DMIXM and Projections 0.200D+00 0.445D-01 :DIRP : |BROYD|= 0.222D-02 |PRATT|= 0.932D-03 ANGLE= 38.9 DEGREES :DIRB : |BROYD|= 0.971D-02 |PRATT|= 0.783D-02 ANGLE= 24.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9638022 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0361978 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.93003559 ------- Pu.scf0 -------- --------- :ITE343:343. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59004E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8757837E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8757837E-04 :DEN : DENSITY INTEGRAL = -21883.17419930 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76557 -2.76557 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76067 -2.76557 -0.99510 v5,v5c,v5x -3.76067 -2.76557 -0.99510 :VZERY:v0,v0c,v0x -0.82112 0.00000 -0.82112 v5,v5c,v5x -0.82112 0.00000 -0.82112 :VZERX:v0,v0c,v0x -0.82112 0.00000 -0.82112 v5,v5c,v5x -0.82112 0.00000 -0.82112 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4235 E(BOTTOM)= -2.705 E(TOP)= -2.142 5 6 213 LOCAL ORBITAL :E1_0001: E( 1)= -0.3748 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 194 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0280 E(BOTTOM)= 0.769 E(TOP)= 1.287 1 2 124 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 94 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: -2.4011432 -0.3093995 -0.3093995 -0.3093995 0.5805462 :EIG00006: 0.9335308 1.0158318 1.0158318 1.0158318 1.1168531 :EIG00011: 1.1168531 1.1168531 1.1384757 1.1384757 1.1384757 :EIG00016: 1.4490449 1.4490449 1.9673542 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4011432 -2.4011432 -0.7331014 -0.7331014 -0.0978163 -0.0978163 -0.0978162 -0.0978162 0.5805462 0.5805462 0.9263438 0.9263438 0.9902915 0.9902915 0.9902915 0.9902915 1.0456286 1.0456286 1.1104831 1.1104831 1.1248040 1.1248040 1.1248040 1.1248040 1.1340544 1.1340544 1.1340544 1.1340544 1.1599802 1.1599802 1.4519644 1.4519644 1.4519644 1.4519644 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95936 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.037506 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1253 5.2768 0.7156 4.9159 0.0000 0.0000 0.0000 0.2675 0.4614 0.0000 0.0000 0.0000 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: 1.9626 -2.3717 5.1669 -0.4271 0.0158 -0.2639 0.0052 -0.2970 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: 0.1627 0.8094 0.1099 0.8838 0.6998 0.8716 4.9107 0.9918 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.344884680 :XSUM : SUM OF EIGENVALUES = -1.030314002 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.3662328684 Phidc= 118.034044814 Eimp-TrlogGimp= -43.5039007468 Tr(Sigma*G)/2-Phidc= -68.6678119453 = 22.9062903537 sum_i Sigma_oo(i)*n(i)/2= 56.5930148489 *n/2= 59.0352960393 :EORB -5.04699153109 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.313232284 Ry :2S 001: 2S -1688.499573717 Ry :2PP001: 2P* -1628.653561105 Ry :2P 001: 2P -1315.175782427 Ry :3S 001: 3S -428.237066041 Ry :3PP001: 3P* -401.149343152 Ry :3P 001: 3P -328.501303015 Ry :3DD001: 3D* -286.206317216 Ry :3D 001: 3D -271.658827890 Ry :4S 001: 4S -109.569465681 Ry :4PP001: 4P* -97.308262671 Ry :4P 001: 4P -78.161185849 Ry :4DD001: 4D* -58.819857607 Ry :4D 001: 4D -55.325877224 Ry :5S 001: 5S -23.574214534 Ry :5PP001: 5P* -18.743313960 Ry :5P 001: 5P -14.090679953 Ry :4FF001: 4F* -29.883159182 Ry :4F 001: 4F -28.955561290 Ry :5DD001: 5D* -7.044754993 Ry :5D 001: 5D -6.351024645 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867031 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4484.421662 0.000000 8705645.433654 8710129.855316 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9625220 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0361763 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99870 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9638022 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0361978 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000494 :DIS : CHARGE DISTANCE ( 0.0000494 for atom 1 spin 1) 0.0000494 :BIG check (qbig,qrms,qtot) 0.165D-04 0.349D-04 0.494D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.211250612656553E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37148 DISTAN 0.326D-03 % :CHARG: CLM CHARGE TOTAL 16.15388 DISTAN 0.146D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.668D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 67 :INFO : Bounds 0.400D+00 0.200D+00 0.107D+00 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 6.676 RED 0.045 PRED 0.045 NEXT 0.932 :INFO : DMIXM and Projections 0.107D+00 0.932D+00 :DIRP : |BROYD|= 0.861D-04 |PRATT|= 0.101D-03 ANGLE= 14.7 DEGREES :DIRB : |BROYD|= 0.185D-03 |PRATT|= 0.187D-03 ANGLE= 25.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9637934 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0362066 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.92972065 ------- Pu.scf0 -------- --------- :ITE344:344. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59004E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8756172E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8756172E-04 :DEN : DENSITY INTEGRAL = -21883.17478089 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76558 -2.76558 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76067 -2.76558 -0.99509 v5,v5c,v5x -3.76067 -2.76558 -0.99509 :VZERY:v0,v0c,v0x -0.82112 0.00000 -0.82112 v5,v5c,v5x -0.82112 0.00000 -0.82112 :VZERX:v0,v0c,v0x -0.82112 0.00000 -0.82112 v5,v5c,v5x -0.82112 0.00000 -0.82112 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4235 E(BOTTOM)= -2.705 E(TOP)= -2.142 5 6 212 LOCAL ORBITAL :E1_0001: E( 1)= -0.3748 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 197 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0280 E(BOTTOM)= 0.769 E(TOP)= 1.287 1 2 121 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 93 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: -2.4011387 -0.3093958 -0.3093958 -0.3093958 0.5805472 :EIG00006: 0.9335358 1.0158361 1.0158361 1.0158361 1.1168582 :EIG00011: 1.1168582 1.1168582 1.1384777 1.1384777 1.1384777 :EIG00016: 1.4490467 1.4490467 1.9673574 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4011387 -2.4011387 -0.7330974 -0.7330974 -0.0978128 -0.0978128 -0.0978128 -0.0978128 0.5805472 0.5805472 0.9263488 0.9263488 0.9902959 0.9902959 0.9902959 0.9902959 1.0456328 1.0456328 1.1104882 1.1104882 1.1248060 1.1248060 1.1248060 1.1248060 1.1340594 1.1340594 1.1340594 1.1340594 1.1599822 1.1599822 1.4519661 1.4519661 1.4519661 1.4519661 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96043 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.030542 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1256 5.2775 0.7195 4.9040 0.0000 0.0000 0.0000 0.2689 0.4639 0.0000 0.0000 0.0000 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: 1.9626 -2.3717 5.1668 -0.4271 0.0158 -0.2639 0.0052 -0.2970 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: 0.1631 0.8094 0.1107 0.8835 0.7036 0.8713 4.8988 0.9917 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.341518468 :XSUM : SUM OF EIGENVALUES = -1.003835114 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5595989865 Phidc= 118.715756759 Eimp-TrlogGimp= -44.3772532837 Tr(Sigma*G)/2-Phidc= -69.1561577723 = 22.9446574483 sum_i Sigma_oo(i)*n(i)/2= 56.7703102272 *n/2= 59.4757103423 :EORB -5.08288429049 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.313226373 Ry :2S 001: 2S -1688.499567408 Ry :2PP001: 2P* -1628.653554878 Ry :2P 001: 2P -1315.175776114 Ry :3S 001: 3S -428.237059282 Ry :3PP001: 3P* -401.149336424 Ry :3P 001: 3P -328.501296238 Ry :3DD001: 3D* -286.206310492 Ry :3D 001: 3D -271.658821146 Ry :4S 001: 4S -109.569458800 Ry :4PP001: 4P* -97.308255793 Ry :4P 001: 4P -78.161178963 Ry :4DD001: 4D* -58.819850722 Ry :4D 001: 4D -55.325870335 Ry :5S 001: 5S -23.574207692 Ry :5PP001: 5P* -18.743307155 Ry :5P 001: 5P -14.090673275 Ry :4FF001: 4F* -29.883152267 Ry :4F 001: 4F -28.955554374 Ry :5DD001: 5D* -7.044748502 Ry :5D 001: 5D -6.351018220 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867030 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.095695 0.000000 8705645.434004 8710130.529699 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9696010 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0292121 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99881 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9637934 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0362066 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0097107 :DIS : CHARGE DISTANCE ( 0.0097107 for atom 1 spin 1) 0.0097107 :BIG check (qbig,qrms,qtot) 0.324D-02 0.687D-02 0.971D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.222236126763827E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37148 DISTAN 0.214D-02 % :CHARG: CLM CHARGE TOTAL 16.15388 DISTAN 0.758D-02 % :REDuction and DMIX in Broyd: 1.0808 0.2000 :INFO : Dynamic rescale 0.670D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 68 :INFO : Bounds 0.536D-01 0.200D+00 0.756D+01 0.536D-01 :DIRM : MEMORY 8/8 RESCALE 6.695 RED 9.999 PRED 0.932 NEXT 0.013 :INFO : DMIXM and Projections 0.536D-01 0.132D-01 :DIRP : |BROYD|= 0.117D-02 |PRATT|= 0.333D-03 ANGLE= 50.4 DEGREES :DIRB : |BROYD|= 0.658D-02 |PRATT|= 0.412D-02 ANGLE= 25.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9644233 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0355767 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96903835 ------- Pu.scf0 -------- --------- :ITE345:345. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59009E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8780193E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8780193E-04 :DEN : DENSITY INTEGRAL = -21883.12519176 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76589 -2.76589 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76097 -2.76589 -0.99507 v5,v5c,v5x -3.76097 -2.76589 -0.99507 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4238 E(BOTTOM)= -2.705 E(TOP)= -2.143 5 6 222 LOCAL ORBITAL :E1_0001: E( 1)= -0.3750 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 195 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0277 E(BOTTOM)= 0.769 E(TOP)= 1.287 1 2 126 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 90 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: -2.4014512 -0.3096198 -0.3096198 -0.3096198 0.5805503 :EIG00006: 0.9332651 1.0155082 1.0155082 1.0155082 1.1164605 :EIG00011: 1.1164605 1.1164605 1.1384371 1.1384371 1.1384371 :EIG00016: 1.4489747 1.4489747 1.9672499 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4014512 -2.4014512 -0.7333558 -0.7333558 -0.0980193 -0.0980193 -0.0980193 -0.0980193 0.5805503 0.5805503 0.9260695 0.9260695 0.9899547 0.9899547 0.9899547 0.9899547 1.0453141 1.0453141 1.1100986 1.1100986 1.1247629 1.1247629 1.1247629 1.1247629 1.1336709 1.1336709 1.1336709 1.1336709 1.1599447 1.1599447 1.4518951 1.4518951 1.4518951 1.4518951 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96019 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.032153 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1256 5.2775 0.7188 4.9064 0.0000 0.0000 0.0000 0.2686 0.4635 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9626 -2.3720 5.1669 -0.4273 0.0158 -0.2641 0.0052 -0.2972 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: 0.1630 0.8094 0.1106 0.8834 0.7030 0.8712 4.9012 0.9914 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.337991971 :XSUM : SUM OF EIGENVALUES = -1.007208688 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5595989865 Phidc= 118.715756759 Eimp-TrlogGimp= -44.3772532837 Tr(Sigma*G)/2-Phidc= -69.1561577723 = 22.9446574483 sum_i Sigma_oo(i)*n(i)/2= 56.7703102272 *n/2= 59.4757103423 :EORB -5.08288429049 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.313740143 Ry :2S 001: 2S -1688.500123496 Ry :2PP001: 2P* -1628.654100439 Ry :2P 001: 2P -1315.176332056 Ry :3S 001: 3S -428.237668595 Ry :3PP001: 3P* -401.149942540 Ry :3P 001: 3P -328.501906402 Ry :3DD001: 3D* -286.206915913 Ry :3D 001: 3D -271.659428579 Ry :4S 001: 4S -109.570063222 Ry :4PP001: 4P* -97.308860025 Ry :4P 001: 4P -78.161781589 Ry :4DD001: 4D* -58.820453875 Ry :4D 001: 4D -55.326473295 Ry :5S 001: 5S -23.574803500 Ry :5PP001: 5P* -18.743898147 Ry :5P 001: 5P -14.091247894 Ry :4FF001: 4F* -29.883760783 Ry :4F 001: 4F -28.956162637 Ry :5DD001: 5D* -7.045297174 Ry :5D 001: 5D -6.351558092 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867068 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.249699 0.000000 8705645.417707 8710130.667405 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9678635 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0308239 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99869 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9644233 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0355767 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0065105 :DIS : CHARGE DISTANCE ( 0.0065105 for atom 1 spin 1) 0.0065105 :BIG check (qbig,qrms,qtot) 0.217D-02 0.460D-02 0.651D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.362726284101822E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37140 DISTAN 0.144D-02 % :CHARG: CLM CHARGE TOTAL 16.15387 DISTAN 0.507D-02 % :REDuction and DMIX in Broyd: 1.0871 0.2000 :INFO : Dynamic rescale 0.671D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 69 :INFO : Bounds 0.802D-01 0.200D+00 0.496D+01 0.802D-01 :DIRM : MEMORY 8/8 RESCALE 6.710 RED 0.669 PRED 0.013 NEXT 0.020 :INFO : DMIXM and Projections 0.802D-01 0.202D-01 :DIRP : |BROYD|= 0.123D-03 |PRATT|= 0.336D-03 ANGLE= 38.6 DEGREES :DIRB : |BROYD|= 0.118D-02 |PRATT|= 0.412D-02 ANGLE= 21.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9645349 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0354651 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96884950 ------- Pu.scf0 -------- --------- :ITE346:346. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59010E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8782094E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8782094E-04 :DEN : DENSITY INTEGRAL = -21883.11553205 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76596 -2.76596 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76103 -2.76596 -0.99508 v5,v5c,v5x -3.76103 -2.76596 -0.99508 :VZERY:v0,v0c,v0x -0.82116 0.00000 -0.82116 v5,v5c,v5x -0.82116 0.00000 -0.82116 :VZERX:v0,v0c,v0x -0.82116 0.00000 -0.82116 v5,v5c,v5x -0.82116 0.00000 -0.82116 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4239 E(BOTTOM)= -2.705 E(TOP)= -2.143 5 6 215 LOCAL ORBITAL :E1_0001: E( 1)= -0.3751 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 201 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0276 E(BOTTOM)= 0.769 E(TOP)= 1.287 1 2 126 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 91 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: -2.4015069 -0.3096589 -0.3096589 -0.3096589 0.5805528 :EIG00006: 0.9332166 1.0154494 1.0154494 1.0154494 1.1163881 :EIG00011: 1.1163881 1.1163881 1.1384315 1.1384315 1.1384315 :EIG00016: 1.4489635 1.4489635 1.9672315 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4015069 -2.4015069 -0.7334013 -0.7334013 -0.0980553 -0.0980553 -0.0980552 -0.0980552 0.5805528 0.5805528 0.9260193 0.9260193 0.9898933 0.9898933 0.9898933 0.9898933 1.0452569 1.0452569 1.1100277 1.1100277 1.1247568 1.1247568 1.1247568 1.1247568 1.1336003 1.1336003 1.1336003 1.1336003 1.1599397 1.1599397 1.4518841 1.4518841 1.4518841 1.4518841 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96014 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.032434 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1256 5.2775 0.7187 4.9067 0.0000 0.0000 0.0000 0.2686 0.4634 0.0000 0.0000 0.0000 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: 1.9626 -2.3720 5.1670 -0.4273 0.0158 -0.2641 0.0052 -0.2972 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: 0.1630 0.8094 0.1105 0.8833 0.7028 0.8711 4.9015 0.9914 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.337367354 :XSUM : SUM OF EIGENVALUES = -1.007804316 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5595989865 Phidc= 118.715756759 Eimp-TrlogGimp= -44.3772532837 Tr(Sigma*G)/2-Phidc= -69.1561577723 = 22.9446574483 sum_i Sigma_oo(i)*n(i)/2= 56.7703102272 *n/2= 59.4757103423 :EORB -5.08288429049 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.313847074 Ry :2S 001: 2S -1688.500237682 Ry :2PP001: 2P* -1628.654212842 Ry :2P 001: 2P -1315.176446211 Ry :3S 001: 3S -428.237790995 Ry :3PP001: 3P* -401.150064501 Ry :3P 001: 3P -328.502028783 Ry :3DD001: 3D* -286.207037805 Ry :3D 001: 3D -271.659550743 Ry :4S 001: 4S -109.570181998 Ry :4PP001: 4P* -97.308978800 Ry :4P 001: 4P -78.161899524 Ry :4DD001: 4D* -58.820571980 Ry :4D 001: 4D -55.326591204 Ry :5S 001: 5S -23.574916192 Ry :5PP001: 5P* -18.744009677 Ry :5P 001: 5P -14.091355519 Ry :4FF001: 4F* -29.883879906 Ry :4F 001: 4F -28.956281634 Ry :5DD001: 5D* -7.045399261 Ry :5D 001: 5D -6.351658313 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867075 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.266804 0.000000 8705645.421916 8710130.688721 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9675495 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0311045 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99865 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9645349 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0354651 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0059459 :DIS : CHARGE DISTANCE ( 0.0059459 for atom 1 spin 1) 0.0059459 :BIG check (qbig,qrms,qtot) 0.198D-02 0.420D-02 0.595D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.001985694321025E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37141 DISTAN 0.133D-02 % :CHARG: CLM CHARGE TOTAL 16.15387 DISTAN 0.463D-02 % :REDuction and DMIX in Broyd: 1.0882 0.2000 :INFO : Dynamic rescale 0.672D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 70 :INFO : Bounds 0.878D-01 0.200D+00 0.489D+01 0.878D-01 :DIRM : MEMORY 8/8 RESCALE 6.723 RED 0.914 PRED 0.020 NEXT 0.020 :INFO : DMIXM and Projections 0.878D-01 0.204D-01 :DIRP : |BROYD|= 0.199D-03 |PRATT|= 0.339D-03 ANGLE= 27.8 DEGREES :DIRB : |BROYD|= 0.218D-02 |PRATT|= 0.412D-02 ANGLE= 20.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9647389 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0352611 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96881891 ------- Pu.scf0 -------- --------- :ITE347:347. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59012E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8783512E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8783512E-04 :DEN : DENSITY INTEGRAL = -21883.09723676 (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 -3.76116 -2.76608 -0.99508 v5,v5c,v5x -3.76116 -2.76608 -0.99508 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4240 E(BOTTOM)= -2.705 E(TOP)= -2.143 5 6 213 LOCAL ORBITAL :E1_0001: E( 1)= -0.3751 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 202 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0275 E(BOTTOM)= 0.768 E(TOP)= 1.287 1 2 121 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 92 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: -2.4016090 -0.3097303 -0.3097303 -0.3097303 0.5805589 :EIG00006: 0.9331270 1.0153410 1.0153410 1.0153410 1.1162541 :EIG00011: 1.1162541 1.1162541 1.1384221 1.1384221 1.1384221 :EIG00016: 1.4489441 1.4489441 1.9671980 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4016090 -2.4016090 -0.7334844 -0.7334844 -0.0981206 -0.0981206 -0.0981206 -0.0981206 0.5805589 0.5805589 0.9259267 0.9259267 0.9897801 0.9897801 0.9897801 0.9897801 1.0451518 1.0451518 1.1098966 1.1098966 1.1247465 1.1247465 1.1247465 1.1247465 1.1334696 1.1334696 1.1334696 1.1334696 1.1599313 1.1599313 1.4518651 1.4518651 1.4518651 1.4518651 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96007 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.033028 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1256 5.2776 0.7184 4.9075 0.0000 0.0000 0.0000 0.2685 0.4632 0.0000 0.0000 0.0000 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: 1.9626 -2.3721 5.1672 -0.4274 0.0158 -0.2642 0.0052 -0.2973 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: 0.1630 0.8093 0.1105 0.8833 0.7026 0.8711 4.9023 0.9913 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.336245353 :XSUM : SUM OF EIGENVALUES = -1.008868454 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5595989865 Phidc= 118.715756759 Eimp-TrlogGimp= -44.3772532837 Tr(Sigma*G)/2-Phidc= -69.1561577723 = 22.9446574483 sum_i Sigma_oo(i)*n(i)/2= 56.7703102272 *n/2= 59.4757103423 :EORB -5.08288429049 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314053010 Ry :2S 001: 2S -1688.500457007 Ry :2PP001: 2P* -1628.654428901 Ry :2P 001: 2P -1315.176665477 Ry :3S 001: 3S -428.238024853 Ry :3PP001: 3P* -401.150297614 Ry :3P 001: 3P -328.502262520 Ry :3DD001: 3D* -286.207270828 Ry :3D 001: 3D -271.659784223 Ry :4S 001: 4S -109.570407748 Ry :4PP001: 4P* -97.309204564 Ry :4P 001: 4P -78.162123435 Ry :4DD001: 4D* -58.820796241 Ry :4D 001: 4D -55.326815013 Ry :5S 001: 5S -23.575127870 Ry :5PP001: 5P* -18.744218999 Ry :5P 001: 5P -14.091556955 Ry :4FF001: 4F* -29.884106067 Ry :4F 001: 4F -28.956507516 Ry :5DD001: 5D* -7.045589861 Ry :5D 001: 5D -6.351845267 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867089 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.328389 0.000000 8705645.433861 8710130.762250 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9669131 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0316987 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99861 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9647389 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0352611 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0048228 :DIS : CHARGE DISTANCE ( 0.0048228 for atom 1 spin 1) 0.0048228 :BIG check (qbig,qrms,qtot) 0.161D-02 0.341D-02 0.482D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.393596650882928E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37146 DISTAN 0.111D-02 % :CHARG: CLM CHARGE TOTAL 16.15387 DISTAN 0.376D-02 % :REDuction and DMIX in Broyd: 1.0904 0.2000 :INFO : Dynamic rescale 0.673D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 71 :INFO : Bounds 0.108D+00 0.200D+00 0.426D+01 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 6.733 RED 0.812 PRED 0.020 NEXT 0.023 :INFO : DMIXM and Projections 0.108D+00 0.235D-01 :DIRP : |BROYD|= 0.270D-03 |PRATT|= 0.349D-03 ANGLE= 80.7 DEGREES :DIRB : |BROYD|= 0.415D-03 |PRATT|= 0.412D-02 ANGLE= 63.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.108 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9647467 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0352533 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96874165 ------- Pu.scf0 -------- --------- :ITE348:348. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59013E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8779726E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8779726E-04 :DEN : DENSITY INTEGRAL = -21883.09509069 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76609 -2.76609 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76118 -2.76609 -0.99509 v5,v5c,v5x -3.76118 -2.76609 -0.99509 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4240 E(BOTTOM)= -2.705 E(TOP)= -2.143 5 6 211 LOCAL ORBITAL :E1_0001: E( 1)= -0.3751 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 201 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0275 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 121 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 93 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: -2.4016135 -0.3097321 -0.3097321 -0.3097321 0.5805627 :EIG00006: 0.9331217 1.0153355 1.0153355 1.0153355 1.1162454 :EIG00011: 1.1162454 1.1162454 1.1384241 1.1384241 1.1384241 :EIG00016: 1.4489462 1.4489462 1.9671971 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4016135 -2.4016135 -0.7334872 -0.7334872 -0.0981220 -0.0981220 -0.0981220 -0.0981220 0.5805627 0.5805627 0.9259211 0.9259211 0.9897740 0.9897740 0.9897740 0.9897740 1.0451466 1.0451466 1.1098880 1.1098880 1.1247485 1.1247485 1.1247485 1.1247485 1.1334612 1.1334612 1.1334612 1.1334612 1.1599334 1.1599334 1.4518673 1.4518673 1.4518673 1.4518673 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96006 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.033040 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1256 5.2777 0.7184 4.9075 0.0000 0.0000 0.0000 0.2685 0.4632 0.0000 0.0000 0.0000 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: 1.9626 -2.3722 5.1672 -0.4274 0.0158 -0.2642 0.0052 -0.2973 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: 0.1630 0.8093 0.1105 0.8833 0.7026 0.8711 4.9023 0.9912 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.336208734 :XSUM : SUM OF EIGENVALUES = -1.008898121 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5595989865 Phidc= 118.715756759 Eimp-TrlogGimp= -44.3772532837 Tr(Sigma*G)/2-Phidc= -69.1561577723 = 22.9446574483 sum_i Sigma_oo(i)*n(i)/2= 56.7703102272 *n/2= 59.4757103423 :EORB -5.08288429049 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314083971 Ry :2S 001: 2S -1688.500489210 Ry :2PP001: 2P* -1628.654460873 Ry :2P 001: 2P -1315.176697672 Ry :3S 001: 3S -428.238056872 Ry :3PP001: 3P* -401.150329708 Ry :3P 001: 3P -328.502294347 Ry :3DD001: 3D* -286.207303008 Ry :3D 001: 3D -271.659816345 Ry :4S 001: 4S -109.570436138 Ry :4PP001: 4P* -97.309232987 Ry :4P 001: 4P -78.162151067 Ry :4DD001: 4D* -58.820823981 Ry :4D 001: 4D -55.326842524 Ry :5S 001: 5S -23.575149033 Ry :5PP001: 5P* -18.744239528 Ry :5P 001: 5P -14.091575420 Ry :4FF001: 4F* -29.884133996 Ry :4F 001: 4F -28.956535326 Ry :5DD001: 5D* -7.045606212 Ry :5D 001: 5D -6.351860922 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867090 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.324137 0.000000 8705645.443553 8710130.767691 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9668521 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0317111 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99856 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9647467 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0352533 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0047600 :DIS : CHARGE DISTANCE ( 0.0047600 for atom 1 spin 1) 0.0047600 :BIG check (qbig,qrms,qtot) 0.159D-02 0.337D-02 0.476D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.384870463713296E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37152 DISTAN 0.110D-02 % :CHARG: CLM CHARGE TOTAL 16.15387 DISTAN 0.372D-02 % :REDuction and DMIX in Broyd: 1.0905 0.2000 :INFO : Dynamic rescale 0.674D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 72 :INFO : Bounds 0.109D+00 0.200D+00 0.423D+01 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 6.741 RED 0.989 PRED 0.023 NEXT 0.024 :INFO : DMIXM and Projections 0.109D+00 0.237D-01 :DIRP : |BROYD|= 0.398D-05 |PRATT|= 0.352D-03 ANGLE= 128.7 DEGREES :DIRB : |BROYD|= 0.180D-04 |PRATT|= 0.412D-02 ANGLE= 147.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9647444 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0352556 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96873504 ------- Pu.scf0 -------- --------- :ITE349:349. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59013E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8779659E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8779659E-04 :DEN : DENSITY INTEGRAL = -21883.09521947 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76609 -2.76609 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76118 -2.76609 -0.99509 v5,v5c,v5x -3.76118 -2.76609 -0.99509 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4240 E(BOTTOM)= -2.705 E(TOP)= -2.143 5 6 210 LOCAL ORBITAL :E1_0001: E( 1)= -0.3751 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 204 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0275 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 120 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 94 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: -2.4016128 -0.3097316 -0.3097316 -0.3097316 0.5805625 :EIG00006: 0.9331223 1.0153362 1.0153362 1.0153362 1.1162463 :EIG00011: 1.1162463 1.1162463 1.1384241 1.1384241 1.1384241 :EIG00016: 1.4489463 1.4489463 1.9671973 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4016128 -2.4016128 -0.7334866 -0.7334866 -0.0981215 -0.0981215 -0.0981215 -0.0981215 0.5805625 0.5805625 0.9259217 0.9259217 0.9897748 0.9897748 0.9897748 0.9897748 1.0451474 1.0451474 1.1098890 1.1098890 1.1247485 1.1247485 1.1247485 1.1247485 1.1334622 1.1334622 1.1334622 1.1334622 1.1599333 1.1599333 1.4518673 1.4518673 1.4518673 1.4518673 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96006 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.033313 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1256 5.2777 0.7184 4.9078 0.0000 0.0000 0.0000 0.2685 0.4632 0.0000 0.0000 0.0000 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: 1.9626 -2.3722 5.1672 -0.4274 0.0158 -0.2642 0.0052 -0.2973 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: 0.1630 0.8093 0.1105 0.8833 0.7026 0.8711 4.9026 0.9912 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.336205486 :XSUM : SUM OF EIGENVALUES = -1.008914478 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5595989865 Phidc= 118.715756759 Eimp-TrlogGimp= -44.3772532837 Tr(Sigma*G)/2-Phidc= -69.1561577723 = 22.9446574483 sum_i Sigma_oo(i)*n(i)/2= 56.7703102272 *n/2= 59.4757103423 :EORB -5.08288429049 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314082560 Ry :2S 001: 2S -1688.500487702 Ry :2PP001: 2P* -1628.654459389 Ry :2P 001: 2P -1315.176696165 Ry :3S 001: 3S -428.238055246 Ry :3PP001: 3P* -401.150328089 Ry :3P 001: 3P -328.502292721 Ry :3DD001: 3D* -286.207301390 Ry :3D 001: 3D -271.659814723 Ry :4S 001: 4S -109.570434547 Ry :4PP001: 4P* -97.309231397 Ry :4P 001: 4P -78.162149486 Ry :4DD001: 4D* -58.820822398 Ry :4D 001: 4D -55.326840943 Ry :5S 001: 5S -23.575147501 Ry :5PP001: 5P* -18.744238009 Ry :5P 001: 5P -14.091573949 Ry :4FF001: 4F* -29.884132399 Ry :4F 001: 4F -28.956533730 Ry :5DD001: 5D* -7.045604813 Ry :5D 001: 5D -6.351859548 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867090 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.326885 0.000000 8705645.443514 8710130.770399 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9668820 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0319835 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99887 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9647444 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0352556 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0045241 :DIS : CHARGE DISTANCE ( 0.0045241 for atom 1 spin 1) 0.0045241 :BIG check (qbig,qrms,qtot) 0.151D-02 0.320D-02 0.452D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.185433556995226E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37152 DISTAN 0.102D-02 % :CHARG: CLM CHARGE TOTAL 16.15387 DISTAN 0.354D-02 % :REDuction and DMIX in Broyd: 1.0910 0.2000 :INFO : Dynamic rescale 0.676D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 73 :INFO : Bounds 0.115D+00 0.200D+00 0.367D+01 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 6.757 RED 0.951 PRED 0.024 NEXT 0.027 :INFO : DMIXM and Projections 0.115D+00 0.272D-01 :DIRP : |BROYD|= 0.598D-04 |PRATT|= 0.343D-03 ANGLE= 112.6 DEGREES :DIRB : |BROYD|= 0.192D-03 |PRATT|= 0.412D-02 ANGLE= 147.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9647280 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0352720 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96874636 ------- Pu.scf0 -------- --------- :ITE350:350. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59013E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8779143E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8779143E-04 :DEN : DENSITY INTEGRAL = -21883.09652402 (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 -3.76117 -2.76608 -0.99509 v5,v5c,v5x -3.76117 -2.76608 -0.99509 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4240 E(BOTTOM)= -2.705 E(TOP)= -2.143 5 6 214 LOCAL ORBITAL :E1_0001: E( 1)= -0.3751 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 200 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0275 E(BOTTOM)= 0.768 E(TOP)= 1.287 1 2 124 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 92 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: -2.4016043 -0.3097255 -0.3097255 -0.3097255 0.5805624 :EIG00006: 0.9331294 1.0153452 1.0153452 1.0153452 1.1162570 :EIG00011: 1.1162570 1.1162570 1.1384251 1.1384251 1.1384251 :EIG00016: 1.4489483 1.4489483 1.9672000 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4016043 -2.4016043 -0.7334796 -0.7334796 -0.0981159 -0.0981159 -0.0981159 -0.0981159 0.5805624 0.5805624 0.9259291 0.9259291 0.9897841 0.9897841 0.9897841 0.9897841 1.0451561 1.0451561 1.1098994 1.1098994 1.1247496 1.1247496 1.1247496 1.1247496 1.1334726 1.1334726 1.1334726 1.1334726 1.1599343 1.1599343 1.4518693 1.4518693 1.4518693 1.4518693 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96007 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.033182 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1256 5.2776 0.7184 4.9077 0.0000 0.0000 0.0000 0.2685 0.4632 0.0000 0.0000 0.0000 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: 1.9626 -2.3721 5.1671 -0.4274 0.0158 -0.2642 0.0052 -0.2973 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: 0.1630 0.8093 0.1105 0.8833 0.7026 0.8711 4.9025 0.9913 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.336308801 :XSUM : SUM OF EIGENVALUES = -1.008805017 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5595989865 Phidc= 118.715756759 Eimp-TrlogGimp= -44.3772532837 Tr(Sigma*G)/2-Phidc= -69.1561577723 = 22.9446574483 sum_i Sigma_oo(i)*n(i)/2= 56.7703102272 *n/2= 59.4757103423 :EORB -5.08288429049 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314069017 Ry :2S 001: 2S -1688.500473192 Ry :2PP001: 2P* -1628.654445135 Ry :2P 001: 2P -1315.176681659 Ry :3S 001: 3S -428.238039346 Ry :3PP001: 3P* -401.150312271 Ry :3P 001: 3P -328.502276796 Ry :3DD001: 3D* -286.207285601 Ry :3D 001: 3D -271.659798880 Ry :4S 001: 4S -109.570418741 Ry :4PP001: 4P* -97.309215595 Ry :4P 001: 4P -78.162133717 Ry :4DD001: 4D* -58.820806616 Ry :4D 001: 4D -55.326825163 Ry :5S 001: 5S -23.575131741 Ry :5PP001: 5P* -18.744222358 Ry :5P 001: 5P -14.091558668 Ry :4FF001: 4F* -29.884116475 Ry :4F 001: 4F -28.956517811 Ry :5DD001: 5D* -7.045590174 Ry :5D 001: 5D -6.351845127 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867089 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.321396 0.000000 8705645.444087 8710130.765483 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9669127 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0318531 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99877 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9647280 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0352720 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0046252 :DIS : CHARGE DISTANCE ( 0.0046252 for atom 1 spin 1) 0.0046252 :BIG check (qbig,qrms,qtot) 0.154D-02 0.327D-02 0.463D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.255321291953893E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37153 DISTAN 0.105D-02 % :CHARG: CLM CHARGE TOTAL 16.15387 DISTAN 0.362D-02 % :REDuction and DMIX in Broyd: 1.0908 0.2000 :INFO : Dynamic rescale 0.677D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 74 :INFO : Bounds 0.112D+00 0.200D+00 0.387D+01 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 6.772 RED 1.024 PRED 0.027 NEXT 0.026 :INFO : DMIXM and Projections 0.112D+00 0.259D-01 :DIRP : |BROYD|= 0.111D-03 |PRATT|= 0.345D-03 ANGLE= 148.1 DEGREES :DIRB : |BROYD|= 0.118D-02 |PRATT|= 0.412D-02 ANGLE= 157.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9646251 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0353749 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96874358 ------- Pu.scf0 -------- --------- :ITE351:351. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59012E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8777769E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8777769E-04 :DEN : DENSITY INTEGRAL = -21883.10546893 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76602 -2.76602 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76111 -2.76602 -0.99509 v5,v5c,v5x -3.76111 -2.76602 -0.99509 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4239 E(BOTTOM)= -2.705 E(TOP)= -2.143 5 6 215 LOCAL ORBITAL :E1_0001: E( 1)= -0.3751 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 201 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0275 E(BOTTOM)= 0.768 E(TOP)= 1.287 1 2 125 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 91 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: -2.4015518 -0.3096888 -0.3096888 -0.3096888 0.5805596 :EIG00006: 0.9331752 1.0154010 1.0154010 1.0154010 1.1163257 :EIG00011: 1.1163257 1.1163257 1.1384300 1.1384300 1.1384300 :EIG00016: 1.4489585 1.4489585 1.9672170 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4015518 -2.4015518 -0.7334368 -0.7334368 -0.0980823 -0.0980823 -0.0980823 -0.0980823 0.5805596 0.5805596 0.9259765 0.9259765 0.9898424 0.9898424 0.9898424 0.9898424 1.0452102 1.0452102 1.1099667 1.1099667 1.1247549 1.1247549 1.1247549 1.1247549 1.1335396 1.1335396 1.1335396 1.1335396 1.1599386 1.1599386 1.4518793 1.4518793 1.4518793 1.4518793 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96011 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.032728 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1256 5.2776 0.7185 4.9071 0.0000 0.0000 0.0000 0.2686 0.4633 0.0000 0.0000 0.0000 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: 1.9626 -2.3721 5.1671 -0.4274 0.0158 -0.2642 0.0052 -0.2973 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: 0.1630 0.8093 0.1105 0.8833 0.7027 0.8711 4.9019 0.9913 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.336896272 :XSUM : SUM OF EIGENVALUES = -1.008243819 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5595989865 Phidc= 118.715756759 Eimp-TrlogGimp= -44.3772532837 Tr(Sigma*G)/2-Phidc= -69.1561577723 = 22.9446574483 sum_i Sigma_oo(i)*n(i)/2= 56.7703102272 *n/2= 59.4757103423 :EORB -5.08288429049 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.313976137 Ry :2S 001: 2S -1688.500371777 Ry :2PP001: 2P* -1628.654345804 Ry :2P 001: 2P -1315.176580277 Ry :3S 001: 3S -428.237927810 Ry :3PP001: 3P* -401.150201346 Ry :3P 001: 3P -328.502165109 Ry :3DD001: 3D* -286.207174770 Ry :3D 001: 3D -271.659687671 Ry :4S 001: 4S -109.570308354 Ry :4PP001: 4P* -97.309105246 Ry :4P 001: 4P -78.162023767 Ry :4DD001: 4D* -58.820696563 Ry :4D 001: 4D -55.326715179 Ry :5S 001: 5S -23.575024631 Ry :5PP001: 5P* -18.744116313 Ry :5P 001: 5P -14.091456208 Ry :4FF001: 4F* -29.884005424 Ry :4F 001: 4F -28.956406825 Ry :5DD001: 5D* -7.045492990 Ry :5D 001: 5D -6.351749722 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867082 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.299548 0.000000 8705645.445551 8710130.745099 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9672173 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0313992 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99862 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9646251 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0353749 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0053576 :DIS : CHARGE DISTANCE ( 0.0053576 for atom 1 spin 1) 0.0053576 :BIG check (qbig,qrms,qtot) 0.179D-02 0.379D-02 0.536D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.691366028377536E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37151 DISTAN 0.122D-02 % :CHARG: CLM CHARGE TOTAL 16.15387 DISTAN 0.419D-02 % :REDuction and DMIX in Broyd: 1.0893 0.2000 :INFO : Dynamic rescale 0.679D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 75 :INFO : Bounds 0.970D-01 0.200D+00 0.509D+01 0.970D-01 :DIRM : MEMORY 8/8 RESCALE 6.794 RED 1.156 PRED 0.026 NEXT 0.020 :INFO : DMIXM and Projections 0.970D-01 0.197D-01 :DIRP : |BROYD|= 0.235D-03 |PRATT|= 0.348D-03 ANGLE= 56.4 DEGREES :DIRB : |BROYD|= 0.166D-02 |PRATT|= 0.412D-02 ANGLE= 27.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9647390 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0352610 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96877310 ------- Pu.scf0 -------- --------- :ITE352:352. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59013E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8776929E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8776929E-04 :DEN : DENSITY INTEGRAL = -21883.09500204 (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 -3.76120 -2.76611 -0.99509 v5,v5c,v5x -3.76120 -2.76611 -0.99509 :VZERY:v0,v0c,v0x -0.82118 0.00000 -0.82118 v5,v5c,v5x -0.82118 0.00000 -0.82118 :VZERX:v0,v0c,v0x -0.82118 0.00000 -0.82118 v5,v5c,v5x -0.82118 0.00000 -0.82118 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4240 E(BOTTOM)= -2.705 E(TOP)= -2.143 5 6 213 LOCAL ORBITAL :E1_0001: E( 1)= -0.3751 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 202 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0275 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 128 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 96 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: -2.4016131 -0.3097304 -0.3097304 -0.3097304 0.5805656 :EIG00006: 0.9331223 1.0153347 1.0153347 1.0153347 1.1162435 :EIG00011: 1.1162435 1.1162435 1.1384273 1.1384273 1.1384273 :EIG00016: 1.4489488 1.4489488 1.9671995 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4016131 -2.4016131 -0.7334859 -0.7334859 -0.0981201 -0.0981201 -0.0981201 -0.0981201 0.5805656 0.5805656 0.9259215 0.9259215 0.9897731 0.9897731 0.9897731 0.9897731 1.0451460 1.0451460 1.1098863 1.1098863 1.1247517 1.1247517 1.1247517 1.1247517 1.1334596 1.1334596 1.1334596 1.1334596 1.1599366 1.1599366 1.4518699 1.4518699 1.4518699 1.4518699 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96006 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.033071 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1256 5.2776 0.7184 4.9076 0.0000 0.0000 0.0000 0.2685 0.4632 0.0000 0.0000 0.0000 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: 1.9626 -2.3722 5.1672 -0.4274 0.0158 -0.2642 0.0052 -0.2973 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: 0.1630 0.8093 0.1105 0.8833 0.7026 0.8711 4.9024 0.9912 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.336220214 :XSUM : SUM OF EIGENVALUES = -1.008890489 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5595989865 Phidc= 118.715756759 Eimp-TrlogGimp= -44.3772532837 Tr(Sigma*G)/2-Phidc= -69.1561577723 = 22.9446574483 sum_i Sigma_oo(i)*n(i)/2= 56.7703102272 *n/2= 59.4757103423 :EORB -5.08288429049 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314072727 Ry :2S 001: 2S -1688.500482357 Ry :2PP001: 2P* -1628.654452979 Ry :2P 001: 2P -1315.176690804 Ry :3S 001: 3S -428.238055635 Ry :3PP001: 3P* -401.150328032 Ry :3P 001: 3P -328.502293439 Ry :3DD001: 3D* -286.207301287 Ry :3D 001: 3D -271.659814894 Ry :4S 001: 4S -109.570438937 Ry :4PP001: 4P* -97.309235710 Ry :4P 001: 4P -78.162154453 Ry :4DD001: 4D* -58.820827275 Ry :4D 001: 4D -55.326846017 Ry :5S 001: 5S -23.575155556 Ry :5PP001: 5P* -18.744245937 Ry :5P 001: 5P -14.091581451 Ry :4FF001: 4F* -29.884137466 Ry :4F 001: 4F -28.956538886 Ry :5DD001: 5D* -7.045611456 Ry :5D 001: 5D -6.351865905 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867091 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.330139 0.000000 8705645.433734 8710130.763872 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9668414 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0317424 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99858 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9647390 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0352610 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0046801 :DIS : CHARGE DISTANCE ( 0.0046801 for atom 1 spin 1) 0.0046801 :BIG check (qbig,qrms,qtot) 0.156D-02 0.331D-02 0.468D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.325371439090909E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37156 DISTAN 0.108D-02 % :CHARG: CLM CHARGE TOTAL 16.15387 DISTAN 0.366D-02 % :REDuction and DMIX in Broyd: 1.0907 0.2000 :INFO : Dynamic rescale 0.897D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 76 :INFO : Bounds 0.111D+00 0.200D+00 0.264D+01 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 8.969 RED 0.873 PRED 0.020 NEXT 0.038 :INFO : DMIXM and Projections 0.111D+00 0.378D-01 :DIRP : |BROYD|= 0.154D-02 |PRATT|= 0.465D-03 ANGLE= 53.5 DEGREES :DIRB : |BROYD|= 0.849D-02 |PRATT|= 0.413D-02 ANGLE= 22.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9655914 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0344086 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96873930 ------- Pu.scf0 -------- --------- :ITE353:353. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59021E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8801658E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8801658E-04 :DEN : DENSITY INTEGRAL = -21883.02489756 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76653 -2.76653 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76162 -2.76653 -0.99510 v5,v5c,v5x -3.76162 -2.76653 -0.99510 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4244 E(BOTTOM)= -2.706 E(TOP)= -2.143 5 6 212 LOCAL ORBITAL :E1_0001: E( 1)= -0.3755 E(BOTTOM)= -1.069 E(TOP)= 0.318 4 5 196 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0269 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 127 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 92 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: -2.4020302 -0.3100276 -0.3100276 -0.3100276 0.5805755 :EIG00006: 0.9327568 1.0148971 1.0148971 1.0148971 1.1157080 :EIG00011: 1.1157080 1.1157080 1.1383757 1.1383757 1.1383757 :EIG00016: 1.4488577 1.4488577 1.9670550 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4020302 -2.4020302 -0.7338295 -0.7338295 -0.0983937 -0.0983937 -0.0983937 -0.0983937 0.5805755 0.5805755 0.9255443 0.9255443 0.9893170 0.9893170 0.9893170 0.9893170 1.0447209 1.0447209 1.1093618 1.1093618 1.1246966 1.1246966 1.1246966 1.1246966 1.1329369 1.1329369 1.1329369 1.1329369 1.1598890 1.1598890 1.4517801 1.4517801 1.4517801 1.4517801 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95975 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.035757 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1255 5.2778 0.7175 4.9111 0.0000 0.0000 0.0000 0.2682 0.4625 0.0000 0.0000 0.0000 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: 1.9626 -2.3726 5.1675 -0.4277 0.0158 -0.2644 0.0052 -0.2975 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: 0.1630 0.8092 0.1103 0.8830 0.7017 0.8709 4.9059 0.9908 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.331535743 :XSUM : SUM OF EIGENVALUES = -1.013375281 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5595989865 Phidc= 118.715756759 Eimp-TrlogGimp= -44.3772532837 Tr(Sigma*G)/2-Phidc= -69.1561577723 = 22.9446574483 sum_i Sigma_oo(i)*n(i)/2= 56.7703102272 *n/2= 59.4757103423 :EORB -5.08288429049 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314847892 Ry :2S 001: 2S -1688.501307300 Ry :2PP001: 2P* -1628.655265667 Ry :2P 001: 2P -1315.177515565 Ry :3S 001: 3S -428.238937978 Ry :3PP001: 3P* -401.151207304 Ry :3P 001: 3P -328.503175702 Ry :3DD001: 3D* -286.208179998 Ry :3D 001: 3D -271.660695518 Ry :4S 001: 4S -109.571296847 Ry :4PP001: 4P* -97.310093615 Ry :4P 001: 4P -78.163006740 Ry :4DD001: 4D* -58.821680723 Ry :4D 001: 4D -55.327698175 Ry :5S 001: 5S -23.575974100 Ry :5PP001: 5P* -18.745056615 Ry :5P 001: 5P -14.092365639 Ry :4FF001: 4F* -29.884998024 Ry :4F 001: 4F -28.957398602 Ry :5DD001: 5D* -7.046357425 Ry :5D 001: 5D -6.352598964 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867143 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.537946 0.000000 8705645.459771 8710130.997717 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9644630 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0344288 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99889 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9655914 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0344086 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001594 :DIS : CHARGE DISTANCE ( 0.0001594 for atom 1 spin 1) 0.0001594 :BIG check (qbig,qrms,qtot) 0.531D-04 0.113D-03 0.159D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.471364045804805E-011 1 :PLANE: INTERSTITIAL TOTAL 3.37156 DISTAN 0.198D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.117D-03 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.722D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 77 :INFO : Bounds 0.222D+00 0.200D+00 0.105D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 7.223 RED 0.036 PRED 0.038 NEXT 0.956 :INFO : DMIXM and Projections 0.105D+00 0.956D+00 :DIRP : |BROYD|= 0.958D-04 |PRATT|= 0.648D-04 ANGLE= 32.5 DEGREES :DIRB : |BROYD|= 0.162D-03 |PRATT|= 0.139D-03 ANGLE= 30.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9655933 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0344067 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96848081 ------- Pu.scf0 -------- --------- :ITE354:354. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59021E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8803849E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8803849E-04 :DEN : DENSITY INTEGRAL = -21883.02587151 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76652 -2.76652 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76162 -2.76652 -0.99509 v5,v5c,v5x -3.76162 -2.76652 -0.99509 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4244 E(BOTTOM)= -2.706 E(TOP)= -2.143 5 6 214 LOCAL ORBITAL :E1_0001: E( 1)= -0.3755 E(BOTTOM)= -1.069 E(TOP)= 0.318 4 5 195 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0269 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 128 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 92 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: -2.4020296 -0.3100276 -0.3100276 -0.3100276 0.5805740 :EIG00006: 0.9327579 1.0148983 1.0148983 1.0148983 1.1157099 :EIG00011: 1.1157099 1.1157099 1.1383747 1.1383747 1.1383747 :EIG00016: 1.4488566 1.4488566 1.9670550 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4020296 -2.4020296 -0.7338294 -0.7338294 -0.0983938 -0.0983938 -0.0983938 -0.0983938 0.5805740 0.5805740 0.9255454 0.9255454 0.9893183 0.9893183 0.9893183 0.9893183 1.0447219 1.0447219 1.1093636 1.1093636 1.1246956 1.1246956 1.1246956 1.1246956 1.1329386 1.1329386 1.1329386 1.1329386 1.1598881 1.1598881 1.4517790 1.4517790 1.4517790 1.4517790 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95938 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.037765 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1254 5.2775 0.7161 4.9149 0.0000 0.0000 0.0000 0.2677 0.4617 0.0000 0.0000 0.0000 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: 1.9626 -2.3726 5.1675 -0.4277 0.0158 -0.2644 0.0052 -0.2975 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: 0.1628 0.8094 0.1100 0.8835 0.7003 0.8713 4.9097 0.9907 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.332427498 :XSUM : SUM OF EIGENVALUES = -1.011680188 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6409256221 Phidc= 118.665010962 Eimp-TrlogGimp= -44.2491103204 Tr(Sigma*G)/2-Phidc= -69.0240853399 = 22.960610703 sum_i Sigma_oo(i)*n(i)/2= 56.8603507812 *n/2= 59.4916224314 :EORB -5.0731771449 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314828247 Ry :2S 001: 2S -1688.501288734 Ry :2PP001: 2P* -1628.655246842 Ry :2P 001: 2P -1315.177497005 Ry :3S 001: 3S -428.238921561 Ry :3PP001: 3P* -401.151190681 Ry :3P 001: 3P -328.503159525 Ry :3DD001: 3D* -286.208163321 Ry :3D 001: 3D -271.660678974 Ry :4S 001: 4S -109.571284162 Ry :4PP001: 4P* -97.310080880 Ry :4P 001: 4P -78.162994739 Ry :4DD001: 4D* -58.821668622 Ry :4D 001: 4D -55.327686288 Ry :5S 001: 5S -23.575967030 Ry :5PP001: 5P* -18.745049861 Ry :5P 001: 5P -14.092359909 Ry :4FF001: 4F* -29.884985860 Ry :4F 001: 4F -28.957386544 Ry :5DD001: 5D* -7.046352603 Ry :5D 001: 5D -6.352594437 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867143 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.249871 0.000000 8705645.450381 8710130.700252 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9623964 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0364362 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99883 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9655933 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0344067 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028948 :DIS : CHARGE DISTANCE ( 0.0028948 for atom 1 spin 1) 0.0028948 :BIG check (qbig,qrms,qtot) 0.965D-03 0.205D-02 0.289D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.480456500635599E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37155 DISTAN 0.755D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.226D-02 % :REDuction and DMIX in Broyd: 1.0942 0.2000 :INFO : Dynamic rescale 0.718D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 78 :INFO : Bounds 0.523D-01 0.200D+00 0.190D+01 0.523D-01 :DIRM : MEMORY 8/8 RESCALE 7.179 RED 9.999 PRED 0.956 NEXT 0.053 :INFO : DMIXM and Projections 0.523D-01 0.526D-01 :DIRP : |BROYD|= 0.186D-03 |PRATT|= 0.123D-03 ANGLE= 45.3 DEGREES :DIRB : |BROYD|= 0.137D-02 |PRATT|= 0.120D-02 ANGLE= 24.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9654613 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0345387 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.95788575 ------- Pu.scf0 -------- --------- :ITE355:355. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59020E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8800332E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8800332E-04 :DEN : DENSITY INTEGRAL = -21883.03651454 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76646 -2.76646 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76155 -2.76646 -0.99509 v5,v5c,v5x -3.76155 -2.76646 -0.99509 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4243 E(BOTTOM)= -2.705 E(TOP)= -2.143 5 6 217 LOCAL ORBITAL :E1_0001: E( 1)= -0.3754 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 196 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0270 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 121 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 93 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: -2.4019647 -0.3099816 -0.3099816 -0.3099816 0.5805723 :EIG00006: 0.9328145 1.0149664 1.0149664 1.0149664 1.1157934 :EIG00011: 1.1157934 1.1157934 1.1383824 1.1383824 1.1383824 :EIG00016: 1.4488706 1.4488706 1.9670770 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4019647 -2.4019647 -0.7337760 -0.7337760 -0.0983514 -0.0983514 -0.0983514 -0.0983514 0.5805723 0.5805723 0.9256039 0.9256039 0.9893893 0.9893893 0.9893893 0.9893893 1.0447882 1.0447882 1.1094454 1.1094454 1.1247039 1.1247039 1.1247039 1.1247039 1.1330201 1.1330201 1.1330201 1.1330201 1.1598952 1.1598952 1.4517928 1.4517928 1.4517928 1.4517928 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95943 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.037310 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1254 5.2773 0.7163 4.9144 0.0000 0.0000 0.0000 0.2678 0.4618 0.0000 0.0000 0.0000 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: 1.9626 -2.3725 5.1673 -0.4276 0.0158 -0.2644 0.0052 -0.2975 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: 0.1628 0.8094 0.1100 0.8835 0.7004 0.8713 4.9092 0.9908 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.333160356 :XSUM : SUM OF EIGENVALUES = -1.010987001 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6409256221 Phidc= 118.665010962 Eimp-TrlogGimp= -44.2491103204 Tr(Sigma*G)/2-Phidc= -69.0240853399 = 22.960610703 sum_i Sigma_oo(i)*n(i)/2= 56.8603507812 *n/2= 59.4916224314 :EORB -5.0731771449 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314716300 Ry :2S 001: 2S -1688.501167665 Ry :2PP001: 2P* -1628.655128009 Ry :2P 001: 2P -1315.177375966 Ry :3S 001: 3S -428.238789530 Ry :3PP001: 3P* -401.151059297 Ry :3P 001: 3P -328.503027353 Ry :3DD001: 3D* -286.208032055 Ry :3D 001: 3D -271.660547303 Ry :4S 001: 4S -109.571153814 Ry :4PP001: 4P* -97.309950567 Ry :4P 001: 4P -78.162864912 Ry :4DD001: 4D* -58.821538667 Ry :4D 001: 4D -55.327556419 Ry :5S 001: 5S -23.575840088 Ry :5PP001: 5P* -18.744924062 Ry :5P 001: 5P -14.092237974 Ry :4FF001: 4F* -29.884854771 Ry :4F 001: 4F -28.957255531 Ry :5DD001: 5D* -7.046236497 Ry :5D 001: 5D -6.352480303 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867135 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.208889 0.000000 8705645.451670 8710130.660560 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9627605 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0359811 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99874 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9654613 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0345387 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021911 :DIS : CHARGE DISTANCE ( 0.0021911 for atom 1 spin 1) 0.0021911 :BIG check (qbig,qrms,qtot) 0.730D-03 0.155D-02 0.219D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.810599041852056E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37154 DISTAN 0.651D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.170D-02 % :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.710D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 79 :INFO : Bounds 0.692D-01 0.200D+00 0.144D+01 0.692D-01 :DIRM : MEMORY 8/8 RESCALE 7.096 RED 0.756 PRED 0.053 NEXT 0.070 :INFO : DMIXM and Projections 0.692D-01 0.695D-01 :DIRP : |BROYD|= 0.192D-04 |PRATT|= 0.138D-03 ANGLE= 75.7 DEGREES :DIRB : |BROYD|= 0.115D-03 |PRATT|= 0.120D-02 ANGLE= 150.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9654711 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0345289 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.95792071 ------- Pu.scf0 -------- --------- :ITE356:356. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59020E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8800468E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8800468E-04 :DEN : DENSITY INTEGRAL = -21883.03567186 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76646 -2.76646 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76156 -2.76646 -0.99509 v5,v5c,v5x -3.76156 -2.76646 -0.99509 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4243 E(BOTTOM)= -2.705 E(TOP)= -2.143 5 6 210 LOCAL ORBITAL :E1_0001: E( 1)= -0.3754 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 198 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0270 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 131 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 93 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: -2.4019695 -0.3099849 -0.3099849 -0.3099849 0.5805727 :EIG00006: 0.9328102 1.0149613 1.0149613 1.0149613 1.1157870 :EIG00011: 1.1157870 1.1157870 1.1383821 1.1383821 1.1383821 :EIG00016: 1.4488698 1.4488698 1.9670755 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4019695 -2.4019695 -0.7337799 -0.7337799 -0.0983545 -0.0983545 -0.0983545 -0.0983545 0.5805727 0.5805727 0.9255995 0.9255995 0.9893840 0.9893840 0.9893840 0.9893840 1.0447832 1.0447832 1.1094391 1.1094391 1.1247035 1.1247035 1.1247035 1.1247035 1.1330139 1.1330139 1.1330139 1.1330139 1.1598948 1.1598948 1.4517920 1.4517920 1.4517920 1.4517920 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95943 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.037262 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1254 5.2774 0.7162 4.9144 0.0000 0.0000 0.0000 0.2678 0.4618 0.0000 0.0000 0.0000 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: 1.9626 -2.3725 5.1674 -0.4276 0.0158 -0.2644 0.0052 -0.2975 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: 0.1628 0.8094 0.1100 0.8835 0.7004 0.8713 4.9092 0.9908 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.333107731 :XSUM : SUM OF EIGENVALUES = -1.011041600 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6409256221 Phidc= 118.665010962 Eimp-TrlogGimp= -44.2491103204 Tr(Sigma*G)/2-Phidc= -69.0240853399 = 22.960610703 sum_i Sigma_oo(i)*n(i)/2= 56.8603507812 *n/2= 59.4916224314 :EORB -5.0731771449 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314724970 Ry :2S 001: 2S -1688.501177217 Ry :2PP001: 2P* -1628.655137352 Ry :2P 001: 2P -1315.177385515 Ry :3S 001: 3S -428.238800068 Ry :3PP001: 3P* -401.151069775 Ry :3P 001: 3P -328.503037907 Ry :3DD001: 3D* -286.208042527 Ry :3D 001: 3D -271.660557812 Ry :4S 001: 4S -109.571164272 Ry :4PP001: 4P* -97.309961020 Ry :4P 001: 4P -78.162875332 Ry :4DD001: 4D* -58.821549096 Ry :4D 001: 4D -55.327566842 Ry :5S 001: 5S -23.575850201 Ry :5PP001: 5P* -18.744934066 Ry :5P 001: 5P -14.092247611 Ry :4FF001: 4F* -29.884865292 Ry :4F 001: 4F -28.957266046 Ry :5DD001: 5D* -7.046245612 Ry :5D 001: 5D -6.352489243 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867135 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.202659 0.000000 8705645.451559 8710130.654218 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9627228 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0359330 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99866 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9654711 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0345289 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021517 :DIS : CHARGE DISTANCE ( 0.0021517 for atom 1 spin 1) 0.0021517 :BIG check (qbig,qrms,qtot) 0.717D-03 0.152D-02 0.215D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.471554219565007E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37155 DISTAN 0.694D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.168D-02 % :REDuction and DMIX in Broyd: 1.0957 0.2000 :INFO : Dynamic rescale 0.700D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 80 :INFO : Bounds 0.702D-01 0.200D+00 0.143D+01 0.702D-01 :DIRM : MEMORY 8/8 RESCALE 6.997 RED 0.986 PRED 0.070 NEXT 0.070 :INFO : DMIXM and Projections 0.702D-01 0.701D-01 :DIRP : |BROYD|= 0.166D-04 |PRATT|= 0.147D-03 ANGLE= 69.4 DEGREES :DIRB : |BROYD|= 0.863D-04 |PRATT|= 0.120D-02 ANGLE= 151.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9654787 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0345213 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.95791706 ------- Pu.scf0 -------- --------- :ITE357:357. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59020E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8800441E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8800441E-04 :DEN : DENSITY INTEGRAL = -21883.03499263 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76647 -2.76647 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76156 -2.76647 -0.99509 v5,v5c,v5x -3.76156 -2.76647 -0.99509 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4243 E(BOTTOM)= -2.705 E(TOP)= -2.143 5 6 219 LOCAL ORBITAL :E1_0001: E( 1)= -0.3754 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 199 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0270 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 128 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 93 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: -2.4019732 -0.3099873 -0.3099873 -0.3099873 0.5805731 :EIG00006: 0.9328070 1.0149574 1.0149574 1.0149574 1.1157821 :EIG00011: 1.1157821 1.1157821 1.1383819 1.1383819 1.1383819 :EIG00016: 1.4488693 1.4488693 1.9670743 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4019732 -2.4019732 -0.7337828 -0.7337828 -0.0983567 -0.0983567 -0.0983567 -0.0983567 0.5805731 0.5805731 0.9255962 0.9255962 0.9893799 0.9893799 0.9893799 0.9893799 1.0447794 1.0447794 1.1094344 1.1094344 1.1247032 1.1247032 1.1247032 1.1247032 1.1330092 1.1330092 1.1330092 1.1330092 1.1598947 1.1598947 1.4517915 1.4517915 1.4517915 1.4517915 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95942 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.037478 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1254 5.2774 0.7162 4.9146 0.0000 0.0000 0.0000 0.2678 0.4617 0.0000 0.0000 0.0000 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: 1.9626 -2.3725 5.1674 -0.4276 0.0158 -0.2644 0.0052 -0.2975 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: 0.1628 0.8094 0.1100 0.8835 0.7004 0.8713 4.9094 0.9908 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.333069618 :XSUM : SUM OF EIGENVALUES = -1.011082280 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6409256221 Phidc= 118.665010962 Eimp-TrlogGimp= -44.2491103204 Tr(Sigma*G)/2-Phidc= -69.0240853399 = 22.960610703 sum_i Sigma_oo(i)*n(i)/2= 56.8603507812 *n/2= 59.4916224314 :EORB -5.0731771449 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314732460 Ry :2S 001: 2S -1688.501185309 Ry :2PP001: 2P* -1628.655145301 Ry :2P 001: 2P -1315.177393605 Ry :3S 001: 3S -428.238808785 Ry :3PP001: 3P* -401.151078457 Ry :3P 001: 3P -328.503046623 Ry :3DD001: 3D* -286.208051208 Ry :3D 001: 3D -271.660566514 Ry :4S 001: 4S -109.571172732 Ry :4PP001: 4P* -97.309969480 Ry :4P 001: 4P -78.162883728 Ry :4DD001: 4D* -58.821557504 Ry :4D 001: 4D -55.327575235 Ry :5S 001: 5S -23.575858117 Ry :5PP001: 5P* -18.744941885 Ry :5P 001: 5P -14.092255106 Ry :4FF001: 4F* -29.884873773 Ry :4F 001: 4F -28.957274517 Ry :5DD001: 5D* -7.046252672 Ry :5D 001: 5D -6.352496157 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867136 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.214754 0.000000 8705645.451973 8710130.666727 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9626998 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0361493 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99885 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9654787 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0345213 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023501 :DIS : CHARGE DISTANCE ( 0.0023501 for atom 1 spin 1) 0.0023501 :BIG check (qbig,qrms,qtot) 0.783D-03 0.166D-02 0.235D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.745312152453307E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37155 DISTAN 0.646D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.183D-02 % :REDuction and DMIX in Broyd: 1.0953 0.2000 :INFO : Dynamic rescale 0.695D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 81 :INFO : Bounds 0.645D-01 0.200D+00 0.156D+01 0.645D-01 :DIRM : MEMORY 8/8 RESCALE 6.951 RED 1.089 PRED 0.070 NEXT 0.064 :INFO : DMIXM and Projections 0.645D-01 0.641D-01 :DIRP : |BROYD|= 0.306D-04 |PRATT|= 0.125D-03 ANGLE= 123.8 DEGREES :DIRB : |BROYD|= 0.753D-04 |PRATT|= 0.120D-02 ANGLE= 142.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9654851 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0345149 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.95791320 ------- Pu.scf0 -------- --------- :ITE358:358. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59020E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8800662E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8800662E-04 :DEN : DENSITY INTEGRAL = -21883.03454629 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76647 -2.76647 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76156 -2.76647 -0.99509 v5,v5c,v5x -3.76156 -2.76647 -0.99509 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4243 E(BOTTOM)= -2.705 E(TOP)= -2.143 5 6 215 LOCAL ORBITAL :E1_0001: E( 1)= -0.3754 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 198 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0270 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 124 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 94 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: -2.4019764 -0.3099898 -0.3099898 -0.3099898 0.5805729 :EIG00006: 0.9328042 1.0149541 1.0149541 1.0149541 1.1157781 :EIG00011: 1.1157781 1.1157781 1.1383813 1.1383813 1.1383813 :EIG00016: 1.4488683 1.4488683 1.9670732 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4019764 -2.4019764 -0.7337856 -0.7337856 -0.0983590 -0.0983590 -0.0983589 -0.0983589 0.5805729 0.5805729 0.9255933 0.9255933 0.9893764 0.9893764 0.9893764 0.9893764 1.0447761 1.0447761 1.1094304 1.1094304 1.1247026 1.1247026 1.1247026 1.1247026 1.1330052 1.1330052 1.1330052 1.1330052 1.1598941 1.1598941 1.4517906 1.4517906 1.4517906 1.4517906 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95942 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.037184 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1254 5.2773 0.7162 4.9144 0.0000 0.0000 0.0000 0.2677 0.4617 0.0000 0.0000 0.0000 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: 1.9626 -2.3725 5.1673 -0.4276 0.0158 -0.2644 0.0052 -0.2975 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: 0.1628 0.8094 0.1100 0.8835 0.7004 0.8713 4.9092 0.9908 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.333033616 :XSUM : SUM OF EIGENVALUES = -1.011109763 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6409256221 Phidc= 118.665010962 Eimp-TrlogGimp= -44.2491103204 Tr(Sigma*G)/2-Phidc= -69.0240853399 = 22.960610703 sum_i Sigma_oo(i)*n(i)/2= 56.8603507812 *n/2= 59.4916224314 :EORB -5.0731771449 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314736580 Ry :2S 001: 2S -1688.501189866 Ry :2PP001: 2P* -1628.655149746 Ry :2P 001: 2P -1315.177398161 Ry :3S 001: 3S -428.238813979 Ry :3PP001: 3P* -401.151083610 Ry :3P 001: 3P -328.503051839 Ry :3DD001: 3D* -286.208056348 Ry :3D 001: 3D -271.660571681 Ry :4S 001: 4S -109.571178066 Ry :4PP001: 4P* -97.309974809 Ry :4P 001: 4P -78.162889080 Ry :4DD001: 4D* -58.821562857 Ry :4D 001: 4D -55.327580597 Ry :5S 001: 5S -23.575863726 Ry :5PP001: 5P* -18.744947472 Ry :5P 001: 5P -14.092260615 Ry :4FF001: 4F* -29.884879178 Ry :4F 001: 4F -28.957279926 Ry :5DD001: 5D* -7.046257996 Ry :5D 001: 5D -6.352501417 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867136 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.213829 0.000000 8705645.451225 8710130.665054 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9626768 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0358551 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99853 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9654851 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0345149 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021695 :DIS : CHARGE DISTANCE ( 0.0021695 for atom 1 spin 1) 0.0021695 :BIG check (qbig,qrms,qtot) 0.723D-03 0.153D-02 0.217D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.830793260368098E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37155 DISTAN 0.775D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.169D-02 % :REDuction and DMIX in Broyd: 1.0957 0.2000 :INFO : Dynamic rescale 0.682D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 82 :INFO : Bounds 0.695D-01 0.200D+00 0.170D+01 0.695D-01 :DIRM : MEMORY 8/8 RESCALE 6.819 RED 0.927 PRED 0.064 NEXT 0.059 :INFO : DMIXM and Projections 0.695D-01 0.588D-01 :DIRP : |BROYD|= 0.875D-04 |PRATT|= 0.159D-03 ANGLE= 133.0 DEGREES :DIRB : |BROYD|= 0.152D-03 |PRATT|= 0.120D-02 ANGLE= 104.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9654916 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0345084 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.95790976 ------- Pu.scf0 -------- --------- :ITE359:359. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59020E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8802366E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8802366E-04 :DEN : DENSITY INTEGRAL = -21883.03397570 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76647 -2.76647 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76156 -2.76647 -0.99509 v5,v5c,v5x -3.76156 -2.76647 -0.99509 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4243 E(BOTTOM)= -2.705 E(TOP)= -2.143 5 6 210 LOCAL ORBITAL :E1_0001: E( 1)= -0.3754 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 198 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0270 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 126 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 93 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: -2.4019807 -0.3099933 -0.3099933 -0.3099933 0.5805717 :EIG00006: 0.9328004 1.0149498 1.0149498 1.0149498 1.1157735 :EIG00011: 1.1157735 1.1157735 1.1383797 1.1383797 1.1383797 :EIG00016: 1.4488664 1.4488664 1.9670709 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4019807 -2.4019807 -0.7337894 -0.7337894 -0.0983623 -0.0983623 -0.0983623 -0.0983623 0.5805717 0.5805717 0.9255894 0.9255894 0.9893721 0.9893721 0.9893721 0.9893721 1.0447720 1.0447720 1.1094259 1.1094259 1.1247010 1.1247010 1.1247010 1.1247010 1.1330006 1.1330006 1.1330006 1.1330006 1.1598925 1.1598925 1.4517886 1.4517886 1.4517886 1.4517886 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95941 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.037401 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1254 5.2774 0.7162 4.9145 0.0000 0.0000 0.0000 0.2678 0.4617 0.0000 0.0000 0.0000 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: 1.9626 -2.3725 5.1674 -0.4276 0.0158 -0.2644 0.0052 -0.2975 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: 0.1628 0.8094 0.1100 0.8835 0.7004 0.8713 4.9093 0.9908 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.332979513 :XSUM : SUM OF EIGENVALUES = -1.011150302 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6409256221 Phidc= 118.665010962 Eimp-TrlogGimp= -44.2491103204 Tr(Sigma*G)/2-Phidc= -69.0240853399 = 22.960610703 sum_i Sigma_oo(i)*n(i)/2= 56.8603507812 *n/2= 59.4916224314 :EORB -5.0731771449 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314744924 Ry :2S 001: 2S -1688.501197585 Ry :2PP001: 2P* -1628.655157585 Ry :2P 001: 2P -1315.177405879 Ry :3S 001: 3S -428.238821177 Ry :3PP001: 3P* -401.151090857 Ry :3P 001: 3P -328.503058987 Ry :3DD001: 3D* -286.208063582 Ry :3D 001: 3D -271.660578886 Ry :4S 001: 4S -109.571184529 Ry :4PP001: 4P* -97.309981284 Ry :4P 001: 4P -78.162895428 Ry :4DD001: 4D* -58.821569222 Ry :4D 001: 4D -55.327586927 Ry :5S 001: 5S -23.575869565 Ry :5PP001: 5P* -18.744953299 Ry :5P 001: 5P -14.092266395 Ry :4FF001: 4F* -29.884885563 Ry :4F 001: 4F -28.957286293 Ry :5DD001: 5D* -7.046263683 Ry :5D 001: 5D -6.352507070 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867136 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.223561 0.000000 8705645.452649 8710130.676210 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9626703 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0360720 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99874 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9654916 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0345084 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023415 :DIS : CHARGE DISTANCE ( 0.0023415 for atom 1 spin 1) 0.0023415 :BIG check (qbig,qrms,qtot) 0.781D-03 0.166D-02 0.234D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.359301628317658E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37153 DISTAN 0.687D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.182D-02 % :REDuction and DMIX in Broyd: 1.0953 0.2000 :INFO : Dynamic rescale 0.675D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 83 :INFO : Bounds 0.647D-01 0.200D+00 0.237D+01 0.647D-01 :DIRM : MEMORY 8/8 RESCALE 6.755 RED 1.075 PRED 0.059 NEXT 0.042 :INFO : DMIXM and Projections 0.647D-01 0.421D-01 :DIRP : |BROYD|= 0.427D-03 |PRATT|= 0.130D-03 ANGLE= 73.3 DEGREES :DIRB : |BROYD|= 0.124D-02 |PRATT|= 0.120D-02 ANGLE= 130.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9655612 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0344388 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.95790867 ------- Pu.scf0 -------- --------- :ITE360:360. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59021E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8795183E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8795183E-04 :DEN : DENSITY INTEGRAL = -21883.02862274 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76653 -2.76653 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76163 -2.76653 -0.99510 v5,v5c,v5x -3.76163 -2.76653 -0.99510 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4244 E(BOTTOM)= -2.706 E(TOP)= -2.143 5 6 214 LOCAL ORBITAL :E1_0001: E( 1)= -0.3754 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 197 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0270 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 122 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 89 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: -2.4020083 -0.3100099 -0.3100099 -0.3100099 0.5805801 :EIG00006: 0.9327773 1.0149195 1.0149195 1.0149195 1.1157329 :EIG00011: 1.1157329 1.1157329 1.1383832 1.1383832 1.1383832 :EIG00016: 1.4488667 1.4488667 1.9670666 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4020083 -2.4020083 -0.7338102 -0.7338102 -0.0983769 -0.0983769 -0.0983769 -0.0983769 0.5805801 0.5805801 0.9255652 0.9255652 0.9893399 0.9893399 0.9893399 0.9893399 1.0447428 1.0447428 1.1093864 1.1093864 1.1247043 1.1247043 1.1247043 1.1247043 1.1329614 1.1329614 1.1329614 1.1329614 1.1598964 1.1598964 1.4517890 1.4517890 1.4517890 1.4517890 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95940 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.037466 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1254 5.2773 0.7161 4.9147 0.0000 0.0000 0.0000 0.2677 0.4617 0.0000 0.0000 0.0000 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: 1.9626 -2.3726 5.1674 -0.4276 0.0158 -0.2644 0.0052 -0.2975 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: 0.1628 0.8094 0.1100 0.8835 0.7003 0.8713 4.9095 0.9907 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.332697459 :XSUM : SUM OF EIGENVALUES = -1.011412837 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6409256221 Phidc= 118.665010962 Eimp-TrlogGimp= -44.2491103204 Tr(Sigma*G)/2-Phidc= -69.0240853399 = 22.960610703 sum_i Sigma_oo(i)*n(i)/2= 56.8603507812 *n/2= 59.4916224314 :EORB -5.0731771449 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314788719 Ry :2S 001: 2S -1688.501252184 Ry :2PP001: 2P* -1628.655209718 Ry :2P 001: 2P -1315.177460456 Ry :3S 001: 3S -428.238887377 Ry :3PP001: 3P* -401.151156272 Ry :3P 001: 3P -328.503125550 Ry :3DD001: 3D* -286.208128985 Ry :3D 001: 3D -271.660644764 Ry :4S 001: 4S -109.571253143 Ry :4PP001: 4P* -97.310049809 Ry :4P 001: 4P -78.162964217 Ry :4DD001: 4D* -58.821638025 Ry :4D 001: 4D -55.327655843 Ry :5S 001: 5S -23.575938593 Ry :5PP001: 5P* -18.745021453 Ry :5P 001: 5P -14.092331635 Ry :4FF001: 4F* -29.884955184 Ry :4F 001: 4F -28.957355941 Ry :5DD001: 5D* -7.046324703 Ry :5D 001: 5D -6.352566671 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867141 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.230695 0.000000 8705645.444238 8710130.674932 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9624675 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0361379 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99861 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9655612 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0344388 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026483 :DIS : CHARGE DISTANCE ( 0.0026483 for atom 1 spin 1) 0.0026483 :BIG check (qbig,qrms,qtot) 0.883D-03 0.187D-02 0.265D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.035615647539964E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37163 DISTAN 0.729D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.206D-02 % :REDuction and DMIX in Broyd: 1.0947 0.2000 :INFO : Dynamic rescale 0.671D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 84 :INFO : Bounds 0.573D-01 0.200D+00 0.280D+01 0.573D-01 :DIRM : MEMORY 8/8 RESCALE 6.709 RED 1.128 PRED 0.042 NEXT 0.036 :INFO : DMIXM and Projections 0.573D-01 0.357D-01 :DIRP : |BROYD|= 0.147D-03 |PRATT|= 0.121D-03 ANGLE= 94.7 DEGREES :DIRB : |BROYD|= 0.895D-03 |PRATT|= 0.120D-02 ANGLE= 150.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9656308 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0343692 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.95789355 ------- Pu.scf0 -------- --------- :ITE361:361. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59022E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8793255E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8793255E-04 :DEN : DENSITY INTEGRAL = -21883.02283703 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76658 -2.76658 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76169 -2.76658 -0.99510 v5,v5c,v5x -3.76169 -2.76658 -0.99510 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4244 E(BOTTOM)= -2.706 E(TOP)= -2.143 5 6 215 LOCAL ORBITAL :E1_0001: E( 1)= -0.3755 E(BOTTOM)= -1.069 E(TOP)= 0.318 4 5 194 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0269 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 127 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 89 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: -2.4020413 -0.3100321 -0.3100321 -0.3100321 0.5805842 :EIG00006: 0.9327488 1.0148841 1.0148841 1.0148841 1.1156884 :EIG00011: 1.1156884 1.1156884 1.1383821 1.1383821 1.1383821 :EIG00016: 1.4488621 1.4488621 1.9670575 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4020413 -2.4020413 -0.7338365 -0.7338365 -0.0983970 -0.0983970 -0.0983970 -0.0983970 0.5805842 0.5805842 0.9255356 0.9255356 0.9893029 0.9893029 0.9893029 0.9893029 1.0447086 1.0447086 1.1093429 1.1093429 1.1247029 1.1247029 1.1247029 1.1247029 1.1329180 1.1329180 1.1329180 1.1329180 1.1598957 1.1598957 1.4517846 1.4517846 1.4517846 1.4517846 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95937 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.037779 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1254 5.2774 0.7161 4.9151 0.0000 0.0000 0.0000 0.2677 0.4616 0.0000 0.0000 0.0000 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: 1.9626 -2.3726 5.1674 -0.4277 0.0158 -0.2644 0.0052 -0.2975 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: 0.1628 0.8094 0.1100 0.8835 0.7002 0.8713 4.9099 0.9907 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.332338224 :XSUM : SUM OF EIGENVALUES = -1.011747634 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6409256221 Phidc= 118.665010962 Eimp-TrlogGimp= -44.2491103204 Tr(Sigma*G)/2-Phidc= -69.0240853399 = 22.960610703 sum_i Sigma_oo(i)*n(i)/2= 56.8603507812 *n/2= 59.4916224314 :EORB -5.0731771449 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314844541 Ry :2S 001: 2S -1688.501315464 Ry :2PP001: 2P* -1628.655271227 Ry :2P 001: 2P -1315.177523713 Ry :3S 001: 3S -428.238959182 Ry :3PP001: 3P* -401.151227534 Ry :3P 001: 3P -328.503197548 Ry :3DD001: 3D* -286.208200195 Ry :3D 001: 3D -271.660716307 Ry :4S 001: 4S -109.571325295 Ry :4PP001: 4P* -97.310121913 Ry :4P 001: 4P -78.163036249 Ry :4DD001: 4D* -58.821710108 Ry :4D 001: 4D -55.327727938 Ry :5S 001: 5S -23.576009715 Ry :5PP001: 5P* -18.745091825 Ry :5P 001: 5P -14.092399494 Ry :4FF001: 4F* -29.885028000 Ry :4F 001: 4F -28.957428740 Ry :5DD001: 5D* -7.046388828 Ry :5D 001: 5D -6.352629539 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867146 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.257696 0.000000 8705645.440315 8710130.698010 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9622605 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0364502 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99871 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9656308 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0343692 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031183 :DIS : CHARGE DISTANCE ( 0.0031183 for atom 1 spin 1) 0.0031183 :BIG check (qbig,qrms,qtot) 0.104D-02 0.220D-02 0.312D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.630549753675356E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37167 DISTAN 0.764D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.242D-02 % :REDuction and DMIX in Broyd: 1.0938 0.2000 :INFO : Dynamic rescale 0.670D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 85 :INFO : Bounds 0.487D-01 0.200D+00 0.281D+01 0.487D-01 :DIRM : MEMORY 8/8 RESCALE 6.695 RED 1.176 PRED 0.036 NEXT 0.036 :INFO : DMIXM and Projections 0.487D-01 0.356D-01 :DIRP : |BROYD|= 0.265D-03 |PRATT|= 0.108D-03 ANGLE= 71.9 DEGREES :DIRB : |BROYD|= 0.139D-02 |PRATT|= 0.120D-02 ANGLE= 33.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9655350 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0344650 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.95787451 ------- Pu.scf0 -------- --------- :ITE362:362. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59021E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8797642E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8797642E-04 :DEN : DENSITY INTEGRAL = -21883.03042785 (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 -3.76161 -2.76651 -0.99510 v5,v5c,v5x -3.76161 -2.76651 -0.99510 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4244 E(BOTTOM)= -2.705 E(TOP)= -2.143 5 6 213 LOCAL ORBITAL :E1_0001: E( 1)= -0.3754 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 202 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0270 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 125 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 91 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: -2.4019966 -0.3100025 -0.3100025 -0.3100025 0.5805776 :EIG00006: 0.9327869 1.0149323 1.0149323 1.0149323 1.1157496 :EIG00011: 1.1157496 1.1157496 1.1383823 1.1383823 1.1383823 :EIG00016: 1.4488674 1.4488674 1.9670686 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4019966 -2.4019966 -0.7338011 -0.7338011 -0.0983703 -0.0983703 -0.0983703 -0.0983703 0.5805776 0.5805776 0.9255752 0.9255752 0.9893535 0.9893535 0.9893535 0.9893535 1.0447552 1.0447552 1.1094026 1.1094026 1.1247035 1.1247035 1.1247035 1.1247035 1.1329776 1.1329776 1.1329776 1.1329776 1.1598954 1.1598954 1.4517896 1.4517896 1.4517896 1.4517896 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95940 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.037580 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1254 5.2774 0.7162 4.9148 0.0000 0.0000 0.0000 0.2677 0.4617 0.0000 0.0000 0.0000 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: 1.9626 -2.3726 5.1674 -0.4276 0.0158 -0.2644 0.0052 -0.2975 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: 0.1628 0.8094 0.1100 0.8835 0.7004 0.8713 4.9096 0.9908 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.332822206 :XSUM : SUM OF EIGENVALUES = -1.011297924 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6409256221 Phidc= 118.665010962 Eimp-TrlogGimp= -44.2491103204 Tr(Sigma*G)/2-Phidc= -69.0240853399 = 22.960610703 sum_i Sigma_oo(i)*n(i)/2= 56.8603507812 *n/2= 59.4916224314 :EORB -5.0731771449 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314780468 Ry :2S 001: 2S -1688.501238687 Ry :2PP001: 2P* -1628.655197454 Ry :2P 001: 2P -1315.177446970 Ry :3S 001: 3S -428.238867447 Ry :3PP001: 3P* -401.151136808 Ry :3P 001: 3P -328.503105331 Ry :3DD001: 3D* -286.208109572 Ry :3D 001: 3D -271.660625063 Ry :4S 001: 4S -109.571230201 Ry :4PP001: 4P* -97.310026932 Ry :4P 001: 4P -78.162940838 Ry :4DD001: 4D* -58.821614691 Ry :4D 001: 4D -55.327632345 Ry :5S 001: 5S -23.575912238 Ry :5PP001: 5P* -18.744995291 Ry :5P 001: 5P -14.092306136 Ry :4FF001: 4F* -29.884931494 Ry :4F 001: 4F -28.957332182 Ry :5DD001: 5D* -7.046300543 Ry :5D 001: 5D -6.352542967 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867139 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.223647 0.000000 8705645.453421 8710130.677068 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9625450 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0362513 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99880 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9655350 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0344650 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026380 :DIS : CHARGE DISTANCE ( 0.0026380 for atom 1 spin 1) 0.0026380 :BIG check (qbig,qrms,qtot) 0.879D-03 0.187D-02 0.264D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.092867624444268E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37161 DISTAN 0.669D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.204D-02 % :REDuction and DMIX in Broyd: 1.0947 0.2000 :INFO : Dynamic rescale 0.796D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 86 :INFO : Bounds 0.577D-01 0.200D+00 0.145D+01 0.577D-01 :DIRM : MEMORY 8/8 RESCALE 7.959 RED 0.844 PRED 0.036 NEXT 0.069 :INFO : DMIXM and Projections 0.577D-01 0.691D-01 :DIRP : |BROYD|= 0.835D-03 |PRATT|= 0.133D-03 ANGLE= 33.1 DEGREES :DIRB : |BROYD|= 0.612D-02 |PRATT|= 0.120D-02 ANGLE= 27.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9650409 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0349591 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.95789883 ------- Pu.scf0 -------- --------- :ITE363:363. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59014E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8802089E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8802089E-04 :DEN : DENSITY INTEGRAL = -21883.07036350 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76619 -2.76619 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76129 -2.76619 -0.99510 v5,v5c,v5x -3.76129 -2.76619 -0.99510 :VZERY:v0,v0c,v0x -0.82119 0.00000 -0.82119 v5,v5c,v5x -0.82119 0.00000 -0.82119 :VZERX:v0,v0c,v0x -0.82119 0.00000 -0.82119 v5,v5c,v5x -0.82119 0.00000 -0.82119 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4241 E(BOTTOM)= -2.705 E(TOP)= -2.143 5 6 214 LOCAL ORBITAL :E1_0001: E( 1)= -0.3753 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 198 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0273 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 120 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 94 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: -2.4017532 -0.3098345 -0.3098345 -0.3098345 0.5805599 :EIG00006: 0.9329961 1.0151910 1.0151910 1.0151910 1.1160704 :EIG00011: 1.1160704 1.1160704 1.1384001 1.1384001 1.1384001 :EIG00016: 1.4489107 1.4489107 1.9671418 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4017532 -2.4017532 -0.7336042 -0.7336042 -0.0982170 -0.0982170 -0.0982170 -0.0982170 0.5805599 0.5805599 0.9257920 0.9257920 0.9896237 0.9896237 0.9896237 0.9896237 1.0450061 1.0450061 1.1097163 1.1097163 1.1247234 1.1247234 1.1247234 1.1247234 1.1332902 1.1332902 1.1332902 1.1332902 1.1599107 1.1599107 1.4518321 1.4518321 1.4518321 1.4518321 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95959 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.036055 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1254 5.2774 0.7168 4.9126 0.0000 0.0000 0.0000 0.2679 0.4621 0.0000 0.0000 0.0000 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: 1.9626 -2.3723 5.1673 -0.4275 0.0158 -0.2643 0.0052 -0.2974 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: 0.1628 0.8094 0.1101 0.8836 0.7009 0.8714 4.9074 0.9910 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.335494511 :XSUM : SUM OF EIGENVALUES = -1.008761238 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6409256221 Phidc= 118.665010962 Eimp-TrlogGimp= -44.2491103204 Tr(Sigma*G)/2-Phidc= -69.0240853399 = 22.960610703 sum_i Sigma_oo(i)*n(i)/2= 56.8603507812 *n/2= 59.4916224314 :EORB -5.0731771449 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314403445 Ry :2S 001: 2S -1688.500811694 Ry :2PP001: 2P* -1628.654782526 Ry :2P 001: 2P -1315.177020127 Ry :3S 001: 3S -428.238380043 Ry :3PP001: 3P* -401.150653294 Ry :3P 001: 3P -328.502616377 Ry :3DD001: 3D* -286.207626626 Ry :3D 001: 3D -271.660139703 Ry :4S 001: 4S -109.570736997 Ry :4PP001: 4P* -97.309534084 Ry :4P 001: 4P -78.162447690 Ry :4DD001: 4D* -58.821121282 Ry :4D 001: 4D -55.327138595 Ry :5S 001: 5S -23.575416759 Ry :5PP001: 5P* -18.744504204 Ry :5P 001: 5P -14.091829923 Ry :4FF001: 4F* -29.884432985 Ry :4F 001: 4F -28.956833665 Ry :5DD001: 5D* -7.045848064 Ry :5D 001: 5D -6.352098519 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867107 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.097670 0.000000 8705645.493846 8710130.591517 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9640468 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0347258 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99877 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9650409 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0349591 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003407 :DIS : CHARGE DISTANCE ( 0.0003407 for atom 1 spin 1) 0.0003407 :BIG check (qbig,qrms,qtot) 0.114D-03 0.241D-03 0.341D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.520871053953499E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37151 DISTAN 0.366D-03 % :CHARG: CLM CHARGE TOTAL 16.15386 DISTAN 0.279D-03 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.700D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 87 :INFO : Bounds 0.115D+00 0.200D+00 0.200D+00 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 6.997 RED 0.146 PRED 0.069 NEXT 0.500 :INFO : DMIXM and Projections 0.115D+00 0.500D+00 :DIRP : |BROYD|= 0.275D-03 |PRATT|= 0.128D-03 ANGLE= 35.1 DEGREES :DIRB : |BROYD|= 0.761D-03 |PRATT|= 0.349D-03 ANGLE= 31.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9650875 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0349125 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.95806071 ------- Pu.scf0 -------- --------- :ITE364:364. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59015E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8802481E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8802481E-04 :DEN : DENSITY INTEGRAL = -21883.06746691 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76623 -2.76623 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76133 -2.76623 -0.99510 v5,v5c,v5x -3.76133 -2.76623 -0.99510 :VZERY:v0,v0c,v0x -0.82119 0.00000 -0.82119 v5,v5c,v5x -0.82119 0.00000 -0.82119 :VZERX:v0,v0c,v0x -0.82119 0.00000 -0.82119 v5,v5c,v5x -0.82119 0.00000 -0.82119 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4241 E(BOTTOM)= -2.705 E(TOP)= -2.143 5 6 215 LOCAL ORBITAL :E1_0001: E( 1)= -0.3753 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 199 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0273 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 121 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 92 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: -2.4017714 -0.3098460 -0.3098460 -0.3098460 0.5805643 :EIG00006: 0.9329809 1.0151712 1.0151712 1.0151712 1.1160447 :EIG00011: 1.1160447 1.1160447 1.1384017 1.1384017 1.1384017 :EIG00016: 1.4489098 1.4489098 1.9671385 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4017714 -2.4017714 -0.7336182 -0.7336182 -0.0982272 -0.0982272 -0.0982272 -0.0982272 0.5805643 0.5805643 0.9257761 0.9257761 0.9896029 0.9896029 0.9896029 0.9896029 1.0449870 1.0449870 1.1096913 1.1096913 1.1247248 1.1247248 1.1247248 1.1247248 1.1332653 1.1332653 1.1332653 1.1332653 1.1599125 1.1599125 1.4518314 1.4518314 1.4518314 1.4518314 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96037 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.031506 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1256 5.2779 0.7197 4.9044 0.0000 0.0000 0.0000 0.2689 0.4641 0.0000 0.0000 0.0000 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: 1.9626 -2.3723 5.1673 -0.4275 0.0158 -0.2643 0.0052 -0.2974 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: 0.1630 0.8094 0.1106 0.8835 0.7039 0.8714 4.8992 0.9912 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.334608741 :XSUM : SUM OF EIGENVALUES = -1.013186094 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5856501661 Phidc= 118.674966092 Eimp-TrlogGimp= -44.2961611856 Tr(Sigma*G)/2-Phidc= -69.0893159255 = 22.9496759132 sum_i Sigma_oo(i)*n(i)/2= 56.8069197574 *n/2= 59.4682786038 :EORB -5.07797150494 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314419138 Ry :2S 001: 2S -1688.500834902 Ry :2PP001: 2P* -1628.654803986 Ry :2P 001: 2P -1315.177043322 Ry :3S 001: 3S -428.238412359 Ry :3PP001: 3P* -401.150684938 Ry :3P 001: 3P -328.502649135 Ry :3DD001: 3D* -286.207658207 Ry :3D 001: 3D -271.660171697 Ry :4S 001: 4S -109.570774112 Ry :4PP001: 4P* -97.309571098 Ry :4P 001: 4P -78.162485472 Ry :4DD001: 4D* -58.821158976 Ry :4D 001: 4D -55.327176530 Ry :5S 001: 5S -23.575458088 Ry :5PP001: 5P* -18.744545161 Ry :5P 001: 5P -14.091869624 Ry :4FF001: 4F* -29.884471109 Ry :4F 001: 4F -28.956871892 Ry :5DD001: 5D* -7.045885566 Ry :5D 001: 5D -6.352135275 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867110 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.483835 0.000000 8705645.481623 8710130.965458 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9684085 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0301773 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99859 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9650875 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0349125 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0064900 :DIS : CHARGE DISTANCE ( 0.0064900 for atom 1 spin 1) 0.0064900 :BIG check (qbig,qrms,qtot) 0.216D-02 0.459D-02 0.649D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.641657045841763E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37156 DISTAN 0.152D-02 % :CHARG: CLM CHARGE TOTAL 16.15386 DISTAN 0.510D-02 % :REDuction and DMIX in Broyd: 1.0871 0.2000 :INFO : Dynamic rescale 0.707D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 88 :INFO : Bounds 0.577D-01 0.200D+00 0.344D+01 0.577D-01 :DIRM : MEMORY 8/8 RESCALE 7.066 RED 9.999 PRED 0.500 NEXT 0.029 :INFO : DMIXM and Projections 0.577D-01 0.291D-01 :DIRP : |BROYD|= 0.443D-03 |PRATT|= 0.269D-03 ANGLE= 48.4 DEGREES :DIRB : |BROYD|= 0.297D-02 |PRATT|= 0.298D-02 ANGLE= 26.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9653306 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0346694 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96354125 ------- Pu.scf0 -------- --------- :ITE365:365. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59018E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8801923E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8801923E-04 :DEN : DENSITY INTEGRAL = -21883.04765004 (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 -3.76148 -2.76638 -0.99510 v5,v5c,v5x -3.76148 -2.76638 -0.99510 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4242 E(BOTTOM)= -2.705 E(TOP)= -2.143 5 6 213 LOCAL ORBITAL :E1_0001: E( 1)= -0.3754 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 195 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0271 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 122 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 91 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: -2.4018942 -0.3099317 -0.3099317 -0.3099317 0.5805707 :EIG00006: 0.9328753 1.0150411 1.0150411 1.0150411 1.1158847 :EIG00011: 1.1158847 1.1158847 1.1383906 1.1383906 1.1383906 :EIG00016: 1.4488859 1.4488859 1.9671002 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4018942 -2.4018942 -0.7337182 -0.7337182 -0.0983057 -0.0983057 -0.0983057 -0.0983057 0.5805707 0.5805707 0.9256668 0.9256668 0.9894672 0.9894672 0.9894672 0.9894672 1.0448607 1.0448607 1.1095348 1.1095348 1.1247126 1.1247126 1.1247126 1.1247126 1.1331093 1.1331093 1.1331093 1.1331093 1.1599026 1.1599026 1.4518078 1.4518078 1.4518078 1.4518078 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96028 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.032278 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1256 5.2779 0.7194 4.9055 0.0000 0.0000 0.0000 0.2688 0.4640 0.0000 0.0000 0.0000 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: 1.9626 -2.3724 5.1674 -0.4276 0.0158 -0.2644 0.0052 -0.2975 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: 0.1630 0.8094 0.1105 0.8834 0.7036 0.8713 4.9003 0.9911 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.333251177 :XSUM : SUM OF EIGENVALUES = -1.014474066 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5856501661 Phidc= 118.674966092 Eimp-TrlogGimp= -44.2961611856 Tr(Sigma*G)/2-Phidc= -69.0893159255 = 22.9496759132 sum_i Sigma_oo(i)*n(i)/2= 56.8069197574 *n/2= 59.4682786038 :EORB -5.07797150494 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314610198 Ry :2S 001: 2S -1688.501048712 Ry :2PP001: 2P* -1628.655012231 Ry :2P 001: 2P -1315.177257057 Ry :3S 001: 3S -428.238654292 Ry :3PP001: 3P* -401.150925089 Ry :3P 001: 3P -328.502891727 Ry :3DD001: 3D* -286.207898049 Ry :3D 001: 3D -271.660412651 Ry :4S 001: 4S -109.571017588 Ry :4PP001: 4P* -97.309814425 Ry :4P 001: 4P -78.162728756 Ry :4DD001: 4D* -58.821402419 Ry :4D 001: 4D -55.327420089 Ry :5S 001: 5S -23.575702400 Ry :5PP001: 5P* -18.744787434 Ry :5P 001: 5P -14.092104966 Ry :4FF001: 4F* -29.884717055 Ry :4F 001: 4F -28.957117818 Ry :5DD001: 5D* -7.046109626 Ry :5D 001: 5D -6.352355514 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867126 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.552416 0.000000 8705645.463567 8710131.015984 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9676796 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0309496 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99863 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9653306 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0346694 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0050547 :DIS : CHARGE DISTANCE ( 0.0050547 for atom 1 spin 1) 0.0050547 :BIG check (qbig,qrms,qtot) 0.168D-02 0.357D-02 0.505D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.648790878273531E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37157 DISTAN 0.120D-02 % :CHARG: CLM CHARGE TOTAL 16.15386 DISTAN 0.398D-02 % :REDuction and DMIX in Broyd: 1.0899 0.2000 :INFO : Dynamic rescale 0.716D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 89 :INFO : Bounds 0.740D-01 0.200D+00 0.270D+01 0.740D-01 :DIRM : MEMORY 8/8 RESCALE 7.161 RED 0.780 PRED 0.029 NEXT 0.037 :INFO : DMIXM and Projections 0.740D-01 0.370D-01 :DIRP : |BROYD|= 0.168D-04 |PRATT|= 0.276D-03 ANGLE= 49.3 DEGREES :DIRB : |BROYD|= 0.878D-04 |PRATT|= 0.298D-02 ANGLE= 27.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9653383 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0346617 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96345990 ------- Pu.scf0 -------- --------- :ITE366:366. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59018E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8802503E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8802503E-04 :DEN : DENSITY INTEGRAL = -21883.04709186 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76639 -2.76639 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76148 -2.76639 -0.99510 v5,v5c,v5x -3.76148 -2.76639 -0.99510 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4243 E(BOTTOM)= -2.705 E(TOP)= -2.143 5 6 212 LOCAL ORBITAL :E1_0001: E( 1)= -0.3754 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 197 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0271 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 120 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 94 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: -2.4018980 -0.3099345 -0.3099345 -0.3099345 0.5805708 :EIG00006: 0.9328720 1.0150371 1.0150371 1.0150371 1.1158799 :EIG00011: 1.1158799 1.1158799 1.1383901 1.1383901 1.1383901 :EIG00016: 1.4488850 1.4488850 1.9670990 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4018980 -2.4018980 -0.7337214 -0.7337214 -0.0983082 -0.0983082 -0.0983082 -0.0983082 0.5805708 0.5805708 0.9256634 0.9256634 0.9894630 0.9894630 0.9894630 0.9894630 1.0448568 1.0448568 1.1095300 1.1095300 1.1247121 1.1247121 1.1247121 1.1247121 1.1331045 1.1331045 1.1331045 1.1331045 1.1599022 1.1599022 1.4518070 1.4518070 1.4518070 1.4518070 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96027 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.032363 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1256 5.2778 0.7194 4.9057 0.0000 0.0000 0.0000 0.2688 0.4639 0.0000 0.0000 0.0000 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: 1.9626 -2.3724 5.1673 -0.4276 0.0158 -0.2644 0.0052 -0.2975 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: 0.1630 0.8094 0.1105 0.8834 0.7036 0.8713 4.9005 0.9911 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.333211792 :XSUM : SUM OF EIGENVALUES = -1.014511287 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5856501661 Phidc= 118.674966092 Eimp-TrlogGimp= -44.2961611856 Tr(Sigma*G)/2-Phidc= -69.0893159255 = 22.9496759132 sum_i Sigma_oo(i)*n(i)/2= 56.8069197574 *n/2= 59.4682786038 :EORB -5.07797150494 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314615227 Ry :2S 001: 2S -1688.501054379 Ry :2PP001: 2P* -1628.655017738 Ry :2P 001: 2P -1315.177262722 Ry :3S 001: 3S -428.238660835 Ry :3PP001: 3P* -401.150931574 Ry :3P 001: 3P -328.502898301 Ry :3DD001: 3D* -286.207904520 Ry :3D 001: 3D -271.660419159 Ry :4S 001: 4S -109.571024374 Ry :4PP001: 4P* -97.309821204 Ry :4P 001: 4P -78.162735573 Ry :4DD001: 4D* -58.821409234 Ry :4D 001: 4D -55.327426919 Ry :5S 001: 5S -23.575709497 Ry :5PP001: 5P* -18.744794489 Ry :5P 001: 5P -14.092111875 Ry :4FF001: 4F* -29.884723935 Ry :4F 001: 4F -28.957124703 Ry :5DD001: 5D* -7.046116252 Ry :5D 001: 5D -6.352362043 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867126 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.549694 0.000000 8705645.462636 8710131.012330 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9676501 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0310342 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99868 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9653383 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0346617 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0048947 :DIS : CHARGE DISTANCE ( 0.0048947 for atom 1 spin 1) 0.0048947 :BIG check (qbig,qrms,qtot) 0.163D-02 0.346D-02 0.489D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.567969598372276E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37157 DISTAN 0.117D-02 % :CHARG: CLM CHARGE TOTAL 16.15386 DISTAN 0.386D-02 % :REDuction and DMIX in Broyd: 1.0903 0.2000 :INFO : Dynamic rescale 0.720D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 90 :INFO : Bounds 0.763D-01 0.200D+00 0.276D+01 0.763D-01 :DIRM : MEMORY 8/8 RESCALE 7.204 RED 0.970 PRED 0.037 NEXT 0.036 :INFO : DMIXM and Projections 0.763D-01 0.363D-01 :DIRP : |BROYD|= 0.278D-03 |PRATT|= 0.279D-03 ANGLE= 132.2 DEGREES :DIRB : |BROYD|= 0.205D-02 |PRATT|= 0.298D-02 ANGLE= 152.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9651752 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0348248 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96345407 ------- Pu.scf0 -------- --------- :ITE367:367. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59016E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8803684E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8803684E-04 :DEN : DENSITY INTEGRAL = -21883.06048609 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76628 -2.76628 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76138 -2.76628 -0.99510 v5,v5c,v5x -3.76138 -2.76628 -0.99510 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4242 E(BOTTOM)= -2.705 E(TOP)= -2.143 5 6 211 LOCAL ORBITAL :E1_0001: E( 1)= -0.3753 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 200 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0272 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 125 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 91 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: -2.4018161 -0.3098777 -0.3098777 -0.3098777 0.5805655 :EIG00006: 0.9329425 1.0151242 1.0151242 1.0151242 1.1159874 :EIG00011: 1.1159874 1.1159874 1.1383966 1.1383966 1.1383966 :EIG00016: 1.4489001 1.4489001 1.9671239 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4018161 -2.4018161 -0.7336550 -0.7336550 -0.0982564 -0.0982564 -0.0982564 -0.0982564 0.5805655 0.5805655 0.9257364 0.9257364 0.9895539 0.9895539 0.9895539 0.9895539 1.0449413 1.0449413 1.1096352 1.1096352 1.1247193 1.1247193 1.1247193 1.1247193 1.1332094 1.1332094 1.1332094 1.1332094 1.1599078 1.1599078 1.4518218 1.4518218 1.4518218 1.4518218 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96034 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.031813 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1256 5.2778 0.7196 4.9049 0.0000 0.0000 0.0000 0.2689 0.4641 0.0000 0.0000 0.0000 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: 1.9626 -2.3724 5.1672 -0.4275 0.0158 -0.2643 0.0052 -0.2974 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: 0.1630 0.8094 0.1106 0.8835 0.7038 0.8713 4.8997 0.9912 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.334111111 :XSUM : SUM OF EIGENVALUES = -1.013653971 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5856501661 Phidc= 118.674966092 Eimp-TrlogGimp= -44.2961611856 Tr(Sigma*G)/2-Phidc= -69.0893159255 = 22.9496759132 sum_i Sigma_oo(i)*n(i)/2= 56.8069197574 *n/2= 59.4682786038 :EORB -5.07797150494 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314487828 Ry :2S 001: 2S -1688.500910551 Ry :2PP001: 2P* -1628.654877895 Ry :2P 001: 2P -1315.177118947 Ry :3S 001: 3S -428.238497087 Ry :3PP001: 3P* -401.150769095 Ry :3P 001: 3P -328.502734074 Ry :3DD001: 3D* -286.207742235 Ry :3D 001: 3D -271.660256086 Ry :4S 001: 4S -109.570859282 Ry :4PP001: 4P* -97.309656223 Ry :4P 001: 4P -78.162570581 Ry :4DD001: 4D* -58.821244135 Ry :4D 001: 4D -55.327261728 Ry :5S 001: 5S -23.575543781 Ry :5PP001: 5P* -18.744630216 Ry :5P 001: 5P -14.091952494 Ry :4FF001: 4F* -29.884557094 Ry :4F 001: 4F -28.956957871 Ry :5DD001: 5D* -7.045964738 Ry :5D 001: 5D -6.352213191 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867115 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.514102 0.000000 8705645.475703 8710130.989805 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9681566 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0304839 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99864 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9651752 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0348248 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0059053 :DIS : CHARGE DISTANCE ( 0.0059053 for atom 1 spin 1) 0.0059053 :BIG check (qbig,qrms,qtot) 0.197D-02 0.418D-02 0.591D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.219744591197089E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37155 DISTAN 0.140D-02 % :CHARG: CLM CHARGE TOTAL 16.15386 DISTAN 0.465D-02 % :REDuction and DMIX in Broyd: 1.0883 0.2000 :INFO : Dynamic rescale 0.735D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 91 :INFO : Bounds 0.634D-01 0.200D+00 0.315D+01 0.634D-01 :DIRM : MEMORY 8/8 RESCALE 7.349 RED 1.204 PRED 0.036 NEXT 0.032 :INFO : DMIXM and Projections 0.634D-01 0.317D-01 :DIRP : |BROYD|= 0.242D-03 |PRATT|= 0.281D-03 ANGLE= 47.9 DEGREES :DIRB : |BROYD|= 0.173D-02 |PRATT|= 0.299D-02 ANGLE= 27.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9653117 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0346883 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96351078 ------- Pu.scf0 -------- --------- :ITE368:368. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59018E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8802136E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8802136E-04 :DEN : DENSITY INTEGRAL = -21883.04916542 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76637 -2.76637 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76147 -2.76637 -0.99510 v5,v5c,v5x -3.76147 -2.76637 -0.99510 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4242 E(BOTTOM)= -2.705 E(TOP)= -2.143 5 6 215 LOCAL ORBITAL :E1_0001: E( 1)= -0.3753 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 201 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0271 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 121 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 92 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: -2.4018845 -0.3099250 -0.3099250 -0.3099250 0.5805703 :EIG00006: 0.9328836 1.0150513 1.0150513 1.0150513 1.1158972 :EIG00011: 1.1158972 1.1158972 1.1383915 1.1383915 1.1383915 :EIG00016: 1.4488878 1.4488878 1.9671032 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4018845 -2.4018845 -0.7337103 -0.7337103 -0.0982995 -0.0982995 -0.0982995 -0.0982995 0.5805703 0.5805703 0.9256754 0.9256754 0.9894778 0.9894778 0.9894778 0.9894778 1.0448706 1.0448706 1.1095470 1.1095470 1.1247136 1.1247136 1.1247136 1.1247136 1.1331215 1.1331215 1.1331215 1.1331215 1.1599035 1.1599035 1.4518098 1.4518098 1.4518098 1.4518098 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96029 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.032077 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1256 5.2778 0.7194 4.9053 0.0000 0.0000 0.0000 0.2688 0.4640 0.0000 0.0000 0.0000 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: 1.9626 -2.3724 5.1673 -0.4276 0.0158 -0.2643 0.0052 -0.2975 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: 0.1630 0.8094 0.1105 0.8834 0.7036 0.8713 4.9001 0.9911 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.333365873 :XSUM : SUM OF EIGENVALUES = -1.014359119 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5856501661 Phidc= 118.674966092 Eimp-TrlogGimp= -44.2961611856 Tr(Sigma*G)/2-Phidc= -69.0893159255 = 22.9496759132 sum_i Sigma_oo(i)*n(i)/2= 56.8069197574 *n/2= 59.4682786038 :EORB -5.07797150494 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314596215 Ry :2S 001: 2S -1688.501032859 Ry :2PP001: 2P* -1628.654996835 Ry :2P 001: 2P -1315.177241210 Ry :3S 001: 3S -428.238636062 Ry :3PP001: 3P* -401.150907016 Ry :3P 001: 3P -328.502873427 Ry :3DD001: 3D* -286.207880004 Ry :3D 001: 3D -271.660394508 Ry :4S 001: 4S -109.570998961 Ry :4PP001: 4P* -97.309795814 Ry :4P 001: 4P -78.162710100 Ry :4DD001: 4D* -58.821383759 Ry :4D 001: 4D -55.327401407 Ry :5S 001: 5S -23.575683427 Ry :5PP001: 5P* -18.744768610 Ry :5P 001: 5P -14.092086650 Ry :4FF001: 4F* -29.884698206 Ry :4F 001: 4F -28.957098963 Ry :5DD001: 5D* -7.046092166 Ry :5D 001: 5D -6.352338344 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867124 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.546192 0.000000 8705645.465533 8710131.011725 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9677172 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0307478 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99847 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9653117 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0346883 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052284 :DIS : CHARGE DISTANCE ( 0.0052284 for atom 1 spin 1) 0.0052284 :BIG check (qbig,qrms,qtot) 0.174D-02 0.370D-02 0.523D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.885763047129159E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37157 DISTAN 0.129D-02 % :CHARG: CLM CHARGE TOTAL 16.15386 DISTAN 0.412D-02 % :REDuction and DMIX in Broyd: 1.0896 0.2000 :INFO : Dynamic rescale 0.741D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 92 :INFO : Bounds 0.715D-01 0.200D+00 0.324D+01 0.715D-01 :DIRM : MEMORY 8/8 RESCALE 7.410 RED 0.886 PRED 0.032 NEXT 0.031 :INFO : DMIXM and Projections 0.715D-01 0.309D-01 :DIRP : |BROYD|= 0.396D-03 |PRATT|= 0.295D-03 ANGLE= 129.6 DEGREES :DIRB : |BROYD|= 0.270D-02 |PRATT|= 0.299D-02 ANGLE= 153.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9650934 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0349066 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96345841 ------- Pu.scf0 -------- --------- :ITE369:369. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59015E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8803212E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8803212E-04 :DEN : DENSITY INTEGRAL = -21883.06714095 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76623 -2.76623 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76133 -2.76623 -0.99510 v5,v5c,v5x -3.76133 -2.76623 -0.99510 :VZERY:v0,v0c,v0x -0.82119 0.00000 -0.82119 v5,v5c,v5x -0.82119 0.00000 -0.82119 :VZERX:v0,v0c,v0x -0.82119 0.00000 -0.82119 v5,v5c,v5x -0.82119 0.00000 -0.82119 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4241 E(BOTTOM)= -2.705 E(TOP)= -2.143 5 6 210 LOCAL ORBITAL :E1_0001: E( 1)= -0.3753 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 195 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0273 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 122 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 94 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: -2.4017757 -0.3098496 -0.3098496 -0.3098496 0.5805628 :EIG00006: 0.9329772 1.0151671 1.0151671 1.0151671 1.1160401 :EIG00011: 1.1160401 1.1160401 1.1383998 1.1383998 1.1383998 :EIG00016: 1.4489076 1.4489076 1.9671362 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4017757 -2.4017757 -0.7336221 -0.7336221 -0.0982306 -0.0982306 -0.0982306 -0.0982306 0.5805628 0.5805628 0.9257724 0.9257724 0.9895987 0.9895987 0.9895987 0.9895987 1.0449829 1.0449829 1.1096868 1.1096868 1.1247228 1.1247228 1.1247228 1.1247228 1.1332608 1.1332608 1.1332608 1.1332608 1.1599106 1.1599106 1.4518291 1.4518291 1.4518291 1.4518291 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96037 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.031573 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1256 5.2778 0.7197 4.9046 0.0000 0.0000 0.0000 0.2689 0.4641 0.0000 0.0000 0.0000 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: 1.9626 -2.3723 5.1672 -0.4275 0.0158 -0.2643 0.0052 -0.2974 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: 0.1630 0.8094 0.1106 0.8835 0.7039 0.8713 4.8994 0.9912 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.334549703 :XSUM : SUM OF EIGENVALUES = -1.013251123 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5856501661 Phidc= 118.674966092 Eimp-TrlogGimp= -44.2961611856 Tr(Sigma*G)/2-Phidc= -69.0893159255 = 22.9496759132 sum_i Sigma_oo(i)*n(i)/2= 56.8069197574 *n/2= 59.4682786038 :EORB -5.07797150494 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314421287 Ry :2S 001: 2S -1688.500836967 Ry :2PP001: 2P* -1628.654806043 Ry :2P 001: 2P -1315.177045390 Ry :3S 001: 3S -428.238414920 Ry :3PP001: 3P* -401.150687453 Ry :3P 001: 3P -328.502651756 Ry :3DD001: 3D* -286.207660684 Ry :3D 001: 3D -271.660174208 Ry :4S 001: 4S -109.570777565 Ry :4PP001: 4P* -97.309574541 Ry :4P 001: 4P -78.162489081 Ry :4DD001: 4D* -58.821162556 Ry :4D 001: 4D -55.327180158 Ry :5S 001: 5S -23.575462761 Ry :5PP001: 5P* -18.744549897 Ry :5P 001: 5P -14.091874552 Ry :4FF001: 4F* -29.884474674 Ry :4F 001: 4F -28.956875480 Ry :5DD001: 5D* -7.045890583 Ry :5D 001: 5D -6.352140318 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867110 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.492780 0.000000 8705645.479690 8710130.972470 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9684051 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0302445 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99865 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9650934 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0349066 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0063719 :DIS : CHARGE DISTANCE ( 0.0063719 for atom 1 spin 1) 0.0063719 :BIG check (qbig,qrms,qtot) 0.212D-02 0.451D-02 0.637D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.540701913032690E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37154 DISTAN 0.150D-02 % :CHARG: CLM CHARGE TOTAL 16.15386 DISTAN 0.501D-02 % :REDuction and DMIX in Broyd: 1.0873 0.2000 :INFO : Dynamic rescale 0.746D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 93 :INFO : Bounds 0.588D-01 0.200D+00 0.379D+01 0.588D-01 :DIRM : MEMORY 8/8 RESCALE 7.464 RED 1.217 PRED 0.031 NEXT 0.026 :INFO : DMIXM and Projections 0.588D-01 0.264D-01 :DIRP : |BROYD|= 0.233D-03 |PRATT|= 0.284D-03 ANGLE= 59.3 DEGREES :DIRB : |BROYD|= 0.111D-02 |PRATT|= 0.299D-02 ANGLE= 27.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9651850 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0348150 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96354402 ------- Pu.scf0 -------- --------- :ITE370:370. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59016E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8802885E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8802885E-04 :DEN : DENSITY INTEGRAL = -21883.05958964 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76628 -2.76628 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76137 -2.76628 -0.99510 v5,v5c,v5x -3.76137 -2.76628 -0.99510 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4242 E(BOTTOM)= -2.705 E(TOP)= -2.143 5 6 218 LOCAL ORBITAL :E1_0001: E( 1)= -0.3753 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 204 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0272 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 127 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 95 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: -2.4018241 -0.3098841 -0.3098841 -0.3098841 0.5805633 :EIG00006: 0.9329355 1.0151162 1.0151162 1.0151162 1.1159780 :EIG00011: 1.1159780 1.1159780 1.1383935 1.1383935 1.1383935 :EIG00016: 1.4488966 1.4488966 1.9671199 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4018241 -2.4018241 -0.7336619 -0.7336619 -0.0982623 -0.0982623 -0.0982623 -0.0982623 0.5805633 0.5805633 0.9257293 0.9257293 0.9895457 0.9895457 0.9895457 0.9895457 1.0449335 1.0449335 1.1096260 1.1096260 1.1247161 1.1247161 1.1247161 1.1247161 1.1332001 1.1332001 1.1332001 1.1332001 1.1599048 1.1599048 1.4518183 1.4518183 1.4518183 1.4518183 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96033 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.031913 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1256 5.2779 0.7196 4.9049 0.0000 0.0000 0.0000 0.2689 0.4641 0.0000 0.0000 0.0000 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: 1.9626 -2.3724 5.1673 -0.4275 0.0158 -0.2643 0.0052 -0.2974 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: 0.1630 0.8094 0.1106 0.8835 0.7038 0.8713 4.8997 0.9912 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.334014606 :XSUM : SUM OF EIGENVALUES = -1.013750092 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5856501661 Phidc= 118.674966092 Eimp-TrlogGimp= -44.2961611856 Tr(Sigma*G)/2-Phidc= -69.0893159255 = 22.9496759132 sum_i Sigma_oo(i)*n(i)/2= 56.8069197574 *n/2= 59.4682786038 :EORB -5.07797150494 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314494825 Ry :2S 001: 2S -1688.500918338 Ry :2PP001: 2P* -1628.654885474 Ry :2P 001: 2P -1315.177126737 Ry :3S 001: 3S -428.238506394 Ry :3PP001: 3P* -401.150778285 Ry :3P 001: 3P -328.502743481 Ry :3DD001: 3D* -286.207751381 Ry :3D 001: 3D -271.660265308 Ry :4S 001: 4S -109.570869797 Ry :4PP001: 4P* -97.309666718 Ry :4P 001: 4P -78.162581280 Ry :4DD001: 4D* -58.821254801 Ry :4D 001: 4D -55.327272455 Ry :5S 001: 5S -23.575555591 Ry :5PP001: 5P* -18.744642019 Ry :5P 001: 5P -14.091964256 Ry :4FF001: 4F* -29.884567808 Ry :4F 001: 4F -28.956968613 Ry :5DD001: 5D* -7.045976245 Ry :5D 001: 5D -6.352224609 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867116 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.519674 0.000000 8705645.472941 8710130.992615 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9681165 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0305837 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99870 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9651850 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0348150 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0058398 :DIS : CHARGE DISTANCE ( 0.0058398 for atom 1 spin 1) 0.0058398 :BIG check (qbig,qrms,qtot) 0.195D-02 0.413D-02 0.584D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.133829698531556E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37152 DISTAN 0.137D-02 % :CHARG: CLM CHARGE TOTAL 16.15386 DISTAN 0.459D-02 % :REDuction and DMIX in Broyd: 1.0884 0.2000 :INFO : Dynamic rescale 0.748D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 94 :INFO : Bounds 0.642D-01 0.200D+00 0.339D+01 0.642D-01 :DIRM : MEMORY 8/8 RESCALE 7.480 RED 0.915 PRED 0.026 NEXT 0.030 :INFO : DMIXM and Projections 0.642D-01 0.295D-01 :DIRP : |BROYD|= 0.204D-03 |PRATT|= 0.285D-03 ANGLE= 52.8 DEGREES :DIRB : |BROYD|= 0.102D-02 |PRATT|= 0.299D-02 ANGLE= 26.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9652690 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0347310 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96350413 ------- Pu.scf0 -------- --------- :ITE371:371. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59017E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8803944E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8803944E-04 :DEN : DENSITY INTEGRAL = -21883.05258621 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76633 -2.76633 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76142 -2.76633 -0.99509 v5,v5c,v5x -3.76142 -2.76633 -0.99509 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4242 E(BOTTOM)= -2.705 E(TOP)= -2.143 5 6 210 LOCAL ORBITAL :E1_0001: E( 1)= -0.3753 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 197 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0271 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 123 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 95 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: -2.4018675 -0.3099147 -0.3099147 -0.3099147 0.5805648 :EIG00006: 0.9328981 1.0150702 1.0150702 1.0150702 1.1159219 :EIG00011: 1.1159219 1.1159219 1.1383889 1.1383889 1.1383889 :EIG00016: 1.4488875 1.4488875 1.9671058 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4018675 -2.4018675 -0.7336975 -0.7336975 -0.0982905 -0.0982905 -0.0982905 -0.0982905 0.5805648 0.5805648 0.9256906 0.9256906 0.9894978 0.9894978 0.9894978 0.9894978 1.0448888 1.0448888 1.1095711 1.1095711 1.1247112 1.1247112 1.1247112 1.1247112 1.1331454 1.1331454 1.1331454 1.1331454 1.1599007 1.1599007 1.4518093 1.4518093 1.4518093 1.4518093 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96030 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.032156 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1256 5.2778 0.7195 4.9054 0.0000 0.0000 0.0000 0.2688 0.4640 0.0000 0.0000 0.0000 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: 1.9626 -2.3724 5.1672 -0.4276 0.0158 -0.2643 0.0052 -0.2974 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: 0.1630 0.8094 0.1105 0.8834 0.7037 0.8713 4.9002 0.9911 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.333525400 :XSUM : SUM OF EIGENVALUES = -1.014222230 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5856501661 Phidc= 118.674966092 Eimp-TrlogGimp= -44.2961611856 Tr(Sigma*G)/2-Phidc= -69.0893159255 = 22.9496759132 sum_i Sigma_oo(i)*n(i)/2= 56.8069197574 *n/2= 59.4682786038 :EORB -5.07797150494 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314564944 Ry :2S 001: 2S -1688.500995596 Ry :2PP001: 2P* -1628.654960963 Ry :2P 001: 2P -1315.177203968 Ry :3S 001: 3S -428.238592518 Ry :3PP001: 3P* -401.150863869 Ry :3P 001: 3P -328.502829762 Ry :3DD001: 3D* -286.207836859 Ry :3D 001: 3D -271.660351125 Ry :4S 001: 4S -109.570955463 Ry :4PP001: 4P* -97.309752349 Ry :4P 001: 4P -78.162666730 Ry :4DD001: 4D* -58.821340333 Ry :4D 001: 4D -55.327357981 Ry :5S 001: 5S -23.575640763 Ry :5PP001: 5P* -18.744726491 Ry :5P 001: 5P -14.092046349 Ry :4FF001: 4F* -29.884654215 Ry :4F 001: 4F -28.957054991 Ry :5DD001: 5D* -7.046054481 Ry :5D 001: 5D -6.352301537 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867121 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.531948 0.000000 8705645.468541 8710131.000489 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9678695 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0308277 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99870 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9652690 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0347310 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0053036 :DIS : CHARGE DISTANCE ( 0.0053036 for atom 1 spin 1) 0.0053036 :BIG check (qbig,qrms,qtot) 0.177D-02 0.375D-02 0.530D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.805264248425025E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37151 DISTAN 0.126D-02 % :CHARG: CLM CHARGE TOTAL 16.15386 DISTAN 0.417D-02 % :REDuction and DMIX in Broyd: 1.0894 0.2000 :INFO : Dynamic rescale 0.751D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 95 :INFO : Bounds 0.705D-01 0.200D+00 0.341D+01 0.705D-01 :DIRM : MEMORY 8/8 RESCALE 7.506 RED 0.910 PRED 0.030 NEXT 0.029 :INFO : DMIXM and Projections 0.705D-01 0.293D-01 :DIRP : |BROYD|= 0.558D-03 |PRATT|= 0.289D-03 ANGLE= 86.8 DEGREES :DIRB : |BROYD|= 0.121D-02 |PRATT|= 0.299D-02 ANGLE= 51.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9653268 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0346732 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96348123 ------- Pu.scf0 -------- --------- :ITE372:372. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59019E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8799310E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8799310E-04 :DEN : DENSITY INTEGRAL = -21883.04821714 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76640 -2.76640 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76150 -2.76640 -0.99510 v5,v5c,v5x -3.76150 -2.76640 -0.99510 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4242 E(BOTTOM)= -2.705 E(TOP)= -2.143 5 6 209 LOCAL ORBITAL :E1_0001: E( 1)= -0.3753 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 197 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0271 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 122 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 93 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: -2.4018867 -0.3099245 -0.3099245 -0.3099245 0.5805761 :EIG00006: 0.9328821 1.0150481 1.0150481 1.0150481 1.1158913 :EIG00011: 1.1158913 1.1158913 1.1383965 1.1383965 1.1383965 :EIG00016: 1.4488920 1.4488920 1.9671061 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4018867 -2.4018867 -0.7337108 -0.7337108 -0.0982985 -0.0982985 -0.0982985 -0.0982985 0.5805761 0.5805761 0.9256736 0.9256736 0.9894741 0.9894741 0.9894741 0.9894741 1.0448676 1.0448676 1.1095414 1.1095414 1.1247186 1.1247186 1.1247186 1.1247186 1.1331159 1.1331159 1.1331159 1.1331159 1.1599085 1.1599085 1.4518140 1.4518140 1.4518140 1.4518140 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96028 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.032281 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1256 5.2778 0.7194 4.9056 0.0000 0.0000 0.0000 0.2688 0.4639 0.0000 0.0000 0.0000 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: 1.9626 -2.3724 5.1673 -0.4276 0.0158 -0.2643 0.0052 -0.2975 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: 0.1630 0.8094 0.1105 0.8834 0.7036 0.8713 4.9004 0.9911 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.333363989 :XSUM : SUM OF EIGENVALUES = -1.014354795 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5856501661 Phidc= 118.674966092 Eimp-TrlogGimp= -44.2961611856 Tr(Sigma*G)/2-Phidc= -69.0893159255 = 22.9496759132 sum_i Sigma_oo(i)*n(i)/2= 56.8069197574 *n/2= 59.4682786038 :EORB -5.07797150494 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314598706 Ry :2S 001: 2S -1688.501040176 Ry :2PP001: 2P* -1628.655003071 Ry :2P 001: 2P -1315.177248512 Ry :3S 001: 3S -428.238648220 Ry :3PP001: 3P* -401.150918836 Ry :3P 001: 3P -328.502885750 Ry :3DD001: 3D* -286.207891848 Ry :3D 001: 3D -271.660406552 Ry :4S 001: 4S -109.571012475 Ry :4PP001: 4P* -97.309809286 Ry :4P 001: 4P -78.162723764 Ry :4DD001: 4D* -58.821397425 Ry :4D 001: 4D -55.327415142 Ry :5S 001: 5S -23.575697855 Ry :5PP001: 5P* -18.744782747 Ry :5P 001: 5P -14.092099827 Ry :4FF001: 4F* -29.884712188 Ry :4F 001: 4F -28.957112969 Ry :5DD001: 5D* -7.046103978 Ry :5D 001: 5D -6.352349700 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867126 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.548723 0.000000 8705645.460599 8710131.009322 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9676727 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0309521 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99862 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9653268 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0346732 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0049712 :DIS : CHARGE DISTANCE ( 0.0049712 for atom 1 spin 1) 0.0049712 :BIG check (qbig,qrms,qtot) 0.166D-02 0.352D-02 0.497D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.674434184975198E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37164 DISTAN 0.121D-02 % :CHARG: CLM CHARGE TOTAL 16.15386 DISTAN 0.392D-02 % :REDuction and DMIX in Broyd: 1.0901 0.2000 :INFO : Dynamic rescale 0.877D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 96 :INFO : Bounds 0.750D-01 0.200D+00 0.281D+01 0.750D-01 :DIRM : MEMORY 8/8 RESCALE 8.775 RED 0.940 PRED 0.029 NEXT 0.036 :INFO : DMIXM and Projections 0.750D-01 0.356D-01 :DIRP : |BROYD|= 0.206D-02 |PRATT|= 0.346D-03 ANGLE= 47.4 DEGREES :DIRB : |BROYD|= 0.108D-01 |PRATT|= 0.299D-02 ANGLE= 26.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9662201 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0337799 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96345706 ------- Pu.scf0 -------- --------- :ITE373:373. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59028E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8804992E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8804992E-04 :DEN : DENSITY INTEGRAL = -21882.97472208 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76693 -2.76693 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76202 -2.76693 -0.99508 v5,v5c,v5x -3.76202 -2.76693 -0.99508 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4247 E(BOTTOM)= -2.706 E(TOP)= -2.144 5 6 215 LOCAL ORBITAL :E1_0001: E( 1)= -0.3757 E(BOTTOM)= -1.069 E(TOP)= 0.317 4 5 195 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0266 E(BOTTOM)= 0.768 E(TOP)= 1.285 1 2 125 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 92 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: -2.4023420 -0.3102444 -0.3102444 -0.3102444 0.5805943 :EIG00006: 0.9324896 1.0145659 1.0145659 1.0145659 1.1153008 :EIG00011: 1.1153008 1.1153008 1.1383505 1.1383505 1.1383505 :EIG00016: 1.4487987 1.4487987 1.9669607 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4023420 -2.4023420 -0.7340829 -0.7340829 -0.0985920 -0.0985920 -0.0985920 -0.0985920 0.5805943 0.5805943 0.9252677 0.9252677 0.9889713 0.9889713 0.9889713 0.9889713 1.0443994 1.0443994 1.1089634 1.1089634 1.1246688 1.1246688 1.1246688 1.1246688 1.1325396 1.1325396 1.1325396 1.1325396 1.1598670 1.1598670 1.4517222 1.4517222 1.4517222 1.4517222 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95994 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.035015 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1256 5.2780 0.7184 4.9092 0.0000 0.0000 0.0000 0.2685 0.4632 0.0000 0.0000 0.0000 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: 1.9626 -2.3729 5.1677 -0.4278 0.0158 -0.2646 0.0052 -0.2977 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: 0.1630 0.8093 0.1103 0.8832 0.7026 0.8711 4.9040 0.9907 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.328292926 :XSUM : SUM OF EIGENVALUES = -1.019186540 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5856501661 Phidc= 118.674966092 Eimp-TrlogGimp= -44.2961611856 Tr(Sigma*G)/2-Phidc= -69.0893159255 = 22.9496759132 sum_i Sigma_oo(i)*n(i)/2= 56.8069197574 *n/2= 59.4682786038 :EORB -5.07797150494 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.315322189 Ry :2S 001: 2S -1688.501842519 Ry :2PP001: 2P* -1628.655786043 Ry :2P 001: 2P -1315.178050586 Ry :3S 001: 3S -428.239548251 Ry :3PP001: 3P* -401.151812767 Ry :3P 001: 3P -328.503787868 Ry :3DD001: 3D* -286.208784668 Ry :3D 001: 3D -271.661303185 Ry :4S 001: 4S -109.571913924 Ry :4PP001: 4P* -97.310710262 Ry :4P 001: 4P -78.163623825 Ry :4DD001: 4D* -58.822298155 Ry :4D 001: 4D -55.328316067 Ry :5S 001: 5S -23.576597196 Ry :5PP001: 5P* -18.745674562 Ry :5P 001: 5P -14.092966071 Ry :4FF001: 4F* -29.885621927 Ry :4F 001: 4F -28.958022531 Ry :5DD001: 5D* -7.046929012 Ry :5D 001: 5D -6.353160776 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867184 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.770475 0.000000 8705645.406232 8710131.176707 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9649978 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336872 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99868 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9662201 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0337799 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002175 :DIS : CHARGE DISTANCE ( 0.0002175 for atom 1 spin 1) 0.0002175 :BIG check (qbig,qrms,qtot) 0.725D-04 0.154D-03 0.218D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.404324299614991E-011 1 :PLANE: INTERSTITIAL TOTAL 3.37162 DISTAN 0.272D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.207D-03 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.749D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 97 :INFO : Bounds 0.150D+00 0.200D+00 0.142D+00 0.142D+00 :DIRM : MEMORY 8/8 RESCALE 7.491 RED 0.057 PRED 0.036 NEXT 0.705 :INFO : DMIXM and Projections 0.142D+00 0.705D+00 :DIRP : |BROYD|= 0.326D-03 |PRATT|= 0.125D-03 ANGLE= 63.1 DEGREES :DIRB : |BROYD|= 0.661D-03 |PRATT|= 0.321D-03 ANGLE= 38.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.142 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9662113 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0337887 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96316880 ------- Pu.scf0 -------- --------- :ITE374:374. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59028E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8811898E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8811898E-04 :DEN : DENSITY INTEGRAL = -21882.97618606 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76691 -2.76691 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76198 -2.76691 -0.99508 v5,v5c,v5x -3.76198 -2.76691 -0.99508 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4247 E(BOTTOM)= -2.706 E(TOP)= -2.144 5 6 214 LOCAL ORBITAL :E1_0001: E( 1)= -0.3757 E(BOTTOM)= -1.069 E(TOP)= 0.317 4 5 198 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0266 E(BOTTOM)= 0.768 E(TOP)= 1.285 1 2 127 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 92 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: -2.4023384 -0.3102441 -0.3102441 -0.3102441 0.5805888 :EIG00006: 0.9324930 1.0145709 1.0145709 1.0145709 1.1153092 :EIG00011: 1.1153092 1.1153092 1.1383462 1.1383462 1.1383462 :EIG00016: 1.4487947 1.4487947 1.9669592 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4023384 -2.4023384 -0.7340815 -0.7340815 -0.0985922 -0.0985922 -0.0985922 -0.0985922 0.5805888 0.5805888 0.9252714 0.9252714 0.9889769 0.9889769 0.9889769 0.9889769 1.0444040 1.0444040 1.1089715 1.1089715 1.1246645 1.1246645 1.1246645 1.1246645 1.1325476 1.1325476 1.1325476 1.1325476 1.1598627 1.1598627 1.4517182 1.4517182 1.4517182 1.4517182 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95973 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.036760 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1255 5.2778 0.7173 4.9122 0.0000 0.0000 0.0000 0.2681 0.4625 0.0000 0.0000 0.0000 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: 1.9626 -2.3729 5.1677 -0.4278 0.0158 -0.2646 0.0052 -0.2977 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: 0.1629 0.8093 0.1101 0.8833 0.7015 0.8712 4.9070 0.9908 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.329550009 :XSUM : SUM OF EIGENVALUES = -1.025720825 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6693376992 Phidc= 118.979807754 Eimp-TrlogGimp= -44.3907205271 Tr(Sigma*G)/2-Phidc= -69.3104700547 = 22.966709549 sum_i Sigma_oo(i)*n(i)/2= 56.8883651631 *n/2= 59.6652871472 :EORB -5.09422603505 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.315314076 Ry :2S 001: 2S -1688.501828516 Ry :2PP001: 2P* -1628.655773365 Ry :2P 001: 2P -1315.178036601 Ry :3S 001: 3S -428.239528482 Ry :3PP001: 3P* -401.151793378 Ry :3P 001: 3P -328.503767958 Ry :3DD001: 3D* -286.208765248 Ry :3D 001: 3D -271.661283541 Ry :4S 001: 4S -109.571893659 Ry :4PP001: 4P* -97.310690036 Ry :4P 001: 4P -78.163603607 Ry :4DD001: 4D* -58.822277899 Ry :4D 001: 4D -55.328295792 Ry :5S 001: 5S -23.576577377 Ry :5PP001: 5P* -18.745655173 Ry :5P 001: 5P -14.092948091 Ry :4FF001: 4F* -29.885601207 Ry :4F 001: 4F -28.958001817 Ry :5DD001: 5D* -7.046912909 Ry :5D 001: 5D -6.353145297 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867182 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.652045 0.000000 8705645.410330 8710131.062374 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9633450 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0354321 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99878 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9662113 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0337887 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025108 :DIS : CHARGE DISTANCE ( 0.0025108 for atom 1 spin 1) 0.0025108 :BIG check (qbig,qrms,qtot) 0.837D-03 0.178D-02 0.251D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.343979297154154E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37155 DISTAN 0.618D-03 % :CHARG: CLM CHARGE TOTAL 16.15384 DISTAN 0.196D-02 % :REDuction and DMIX in Broyd: 1.0950 0.2000 :INFO : Dynamic rescale 0.748D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 98 :INFO : Bounds 0.709D-01 0.200D+00 0.135D+01 0.709D-01 :DIRM : MEMORY 8/8 RESCALE 7.478 RED 8.768 PRED 0.705 NEXT 0.074 :INFO : DMIXM and Projections 0.709D-01 0.743D-01 :DIRP : |BROYD|= 0.731D-03 |PRATT|= 0.142D-03 ANGLE= 25.1 DEGREES :DIRB : |BROYD|= 0.495D-02 |PRATT|= 0.141D-02 ANGLE= 25.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9658113 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0341887 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.97818902 ------- Pu.scf0 -------- --------- :ITE375:375. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59023E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8813434E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8813434E-04 :DEN : DENSITY INTEGRAL = -21883.00956175 (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 -3.76173 -2.76665 -0.99508 v5,v5c,v5x -3.76173 -2.76665 -0.99508 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4245 E(BOTTOM)= -2.706 E(TOP)= -2.143 5 6 212 LOCAL ORBITAL :E1_0001: E( 1)= -0.3755 E(BOTTOM)= -1.069 E(TOP)= 0.317 4 5 200 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0268 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 127 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 94 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: -2.4021362 -0.3101036 -0.3101036 -0.3101036 0.5805769 :EIG00006: 0.9326673 1.0147859 1.0147859 1.0147859 1.1155741 :EIG00011: 1.1155741 1.1155741 1.1383632 1.1383632 1.1383632 :EIG00016: 1.4488329 1.4488329 1.9670215 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4021362 -2.4021362 -0.7339173 -0.7339173 -0.0984637 -0.0984637 -0.0984637 -0.0984637 0.5805769 0.5805769 0.9254518 0.9254518 0.9892013 0.9892013 0.9892013 0.9892013 1.0446127 1.0446127 1.1092307 1.1092307 1.1246832 1.1246832 1.1246832 1.1246832 1.1328059 1.1328059 1.1328059 1.1328059 1.1598776 1.1598776 1.4517557 1.4517557 1.4517557 1.4517557 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95989 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.035579 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1255 5.2778 0.7178 4.9106 0.0000 0.0000 0.0000 0.2683 0.4628 0.0000 0.0000 0.0000 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: 1.9626 -2.3727 5.1676 -0.4277 0.0158 -0.2645 0.0052 -0.2976 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: 0.1629 0.8093 0.1102 0.8834 0.7020 0.8712 4.9054 0.9910 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.331790332 :XSUM : SUM OF EIGENVALUES = -1.023592128 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6693376992 Phidc= 118.979807754 Eimp-TrlogGimp= -44.3907205271 Tr(Sigma*G)/2-Phidc= -69.3104700547 = 22.966709549 sum_i Sigma_oo(i)*n(i)/2= 56.8883651631 *n/2= 59.6652871472 :EORB -5.09422603505 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314986776 Ry :2S 001: 2S -1688.501463352 Ry :2PP001: 2P* -1628.655417423 Ry :2P 001: 2P -1315.177671568 Ry :3S 001: 3S -428.239117618 Ry :3PP001: 3P* -401.151385363 Ry :3P 001: 3P -328.503356157 Ry :3DD001: 3D* -286.208357682 Ry :3D 001: 3D -271.660874204 Ry :4S 001: 4S -109.571482774 Ry :4PP001: 4P* -97.310279368 Ry :4P 001: 4P -78.163193505 Ry :4DD001: 4D* -58.821867455 Ry :4D 001: 4D -55.327885298 Ry :5S 001: 5S -23.576168864 Ry :5PP001: 5P* -18.745250294 Ry :5P 001: 5P -14.092555518 Ry :4FF001: 4F* -29.885186525 Ry :4F 001: 4F -28.957587240 Ry :5DD001: 5D* -7.046539769 Ry :5D 001: 5D -6.352778730 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867156 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.540499 0.000000 8705645.434322 8710130.974821 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9645535 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0342508 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99880 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9658113 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0341887 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001965 :DIS : CHARGE DISTANCE ( 0.0001965 for atom 1 spin 1) 0.0001965 :BIG check (qbig,qrms,qtot) 0.655D-04 0.139D-03 0.197D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.705244284637219E-011 1 :PLANE: INTERSTITIAL TOTAL 3.37152 DISTAN 0.224D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.178D-03 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.668D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 99 :INFO : Bounds 0.142D+00 0.200D+00 0.160D+00 0.142D+00 :DIRM : MEMORY 8/8 RESCALE 6.677 RED 0.096 PRED 0.074 NEXT 0.626 :INFO : DMIXM and Projections 0.142D+00 0.626D+00 :DIRP : |BROYD|= 0.106D-03 |PRATT|= 0.918D-04 ANGLE= 61.2 DEGREES :DIRB : |BROYD|= 0.485D-03 |PRATT|= 0.270D-03 ANGLE= 106.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.142 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9658532 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0341468 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.97831420 ------- Pu.scf0 -------- --------- :ITE376:376. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59023E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8818052E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8818052E-04 :DEN : DENSITY INTEGRAL = -21883.00688195 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76667 -2.76667 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76175 -2.76667 -0.99508 v5,v5c,v5x -3.76175 -2.76667 -0.99508 :VZERY:v0,v0c,v0x -0.82124 0.00000 -0.82124 v5,v5c,v5x -0.82124 0.00000 -0.82124 :VZERX:v0,v0c,v0x -0.82124 0.00000 -0.82124 v5,v5c,v5x -0.82124 0.00000 -0.82124 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4245 E(BOTTOM)= -2.706 E(TOP)= -2.143 5 6 210 LOCAL ORBITAL :E1_0001: E( 1)= -0.3755 E(BOTTOM)= -1.069 E(TOP)= 0.317 4 5 198 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0268 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 123 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 92 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: -2.4021562 -0.3101180 -0.3101180 -0.3101180 0.5805770 :EIG00006: 0.9326500 1.0147650 1.0147650 1.0147650 1.1155492 :EIG00011: 1.1155492 1.1155492 1.1383607 1.1383607 1.1383607 :EIG00016: 1.4488282 1.4488282 1.9670147 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4021562 -2.4021562 -0.7339339 -0.7339339 -0.0984771 -0.0984771 -0.0984771 -0.0984771 0.5805770 0.5805770 0.9254340 0.9254340 0.9891797 0.9891797 0.9891797 0.9891797 1.0445923 1.0445923 1.1092063 1.1092063 1.1246805 1.1246805 1.1246805 1.1246805 1.1327816 1.1327816 1.1327816 1.1327816 1.1598753 1.1598753 1.4517510 1.4517510 1.4517510 1.4517510 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95942 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.038185 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1254 5.2774 0.7162 4.9153 0.0000 0.0000 0.0000 0.2677 0.4618 0.0000 0.0000 0.0000 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: 1.9626 -2.3727 5.1675 -0.4277 0.0158 -0.2645 0.0052 -0.2976 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: 0.1628 0.8093 0.1099 0.8835 0.7004 0.8713 4.9101 0.9910 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.332735034 :XSUM : SUM OF EIGENVALUES = -1.022045142 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5869972368 Phidc= 118.185146579 Eimp-TrlogGimp= -43.729309152 Tr(Sigma*G)/2-Phidc= -68.5981493422 = 22.9504234308 sum_i Sigma_oo(i)*n(i)/2= 56.8159037813 *n/2= 59.2247580094 :EORB -5.04187142375 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.315007873 Ry :2S 001: 2S -1688.501488273 Ry :2PP001: 2P* -1628.655441391 Ry :2P 001: 2P -1315.177696477 Ry :3S 001: 3S -428.239147832 Ry :3PP001: 3P* -401.151415207 Ry :3P 001: 3P -328.503386589 Ry :3DD001: 3D* -286.208387445 Ry :3D 001: 3D -271.660904201 Ry :4S 001: 4S -109.571515102 Ry :4PP001: 4P* -97.310311649 Ry :4P 001: 4P -78.163226157 Ry :4DD001: 4D* -58.821900080 Ry :4D 001: 4D -55.327918051 Ry :5S 001: 5S -23.576204300 Ry :5PP001: 5P* -18.745285592 Ry :5P 001: 5P -14.092590317 Ry :4FF001: 4F* -29.885219497 Ry :4F 001: 4F -28.957620263 Ry :5DD001: 5D* -7.046573319 Ry :5D 001: 5D -6.352811850 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867158 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.248706 0.000000 8705645.426842 8710130.675549 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9616682 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0368562 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99852 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9658532 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0341468 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040444 :DIS : CHARGE DISTANCE ( 0.0040444 for atom 1 spin 1) 0.0040444 :BIG check (qbig,qrms,qtot) 0.135D-02 0.286D-02 0.404D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.075616970591237E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37152 DISTAN 0.973D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.315D-02 % :REDuction and DMIX in Broyd: 1.0919 0.2000 :INFO : Dynamic rescale 0.667D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 100 :INFO : Bounds 0.709D-01 0.200D+00 0.256D+01 0.709D-01 :DIRM : MEMORY 8/8 RESCALE 6.671 RED 9.999 PRED 0.626 NEXT 0.039 :INFO : DMIXM and Projections 0.709D-01 0.390D-01 :DIRP : |BROYD|= 0.235D-03 |PRATT|= 0.199D-03 ANGLE= 32.1 DEGREES :DIRB : |BROYD|= 0.168D-02 |PRATT|= 0.227D-02 ANGLE= 26.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9657113 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0342887 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.92477801 ------- Pu.scf0 -------- --------- :ITE377:377. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59022E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8814763E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8814763E-04 :DEN : DENSITY INTEGRAL = -21883.01840503 (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 -3.76167 -2.76659 -0.99508 v5,v5c,v5x -3.76167 -2.76659 -0.99508 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4244 E(BOTTOM)= -2.706 E(TOP)= -2.143 5 6 212 LOCAL ORBITAL :E1_0001: E( 1)= -0.3755 E(BOTTOM)= -1.069 E(TOP)= 0.318 4 5 196 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0269 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 124 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 97 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: -2.4020835 -0.3100666 -0.3100666 -0.3100666 0.5805751 :EIG00006: 0.9327129 1.0148418 1.0148418 1.0148418 1.1156429 :EIG00011: 1.1156429 1.1156429 1.1383688 1.1383688 1.1383688 :EIG00016: 1.4488438 1.4488438 1.9670387 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4020835 -2.4020835 -0.7338743 -0.7338743 -0.0984298 -0.0984298 -0.0984298 -0.0984298 0.5805751 0.5805751 0.9254990 0.9254990 0.9892597 0.9892597 0.9892597 0.9892597 1.0446670 1.0446670 1.1092981 1.1092981 1.1246892 1.1246892 1.1246892 1.1246892 1.1328731 1.1328731 1.1328731 1.1328731 1.1598827 1.1598827 1.4517664 1.4517664 1.4517664 1.4517664 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95948 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.037746 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1254 5.2773 0.7164 4.9148 0.0000 0.0000 0.0000 0.2678 0.4619 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9626 -2.3726 5.1674 -0.4277 0.0158 -0.2645 0.0052 -0.2976 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: 0.1628 0.8094 0.1099 0.8836 0.7006 0.8714 4.9096 0.9910 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.333553579 :XSUM : SUM OF EIGENVALUES = -1.021260860 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5869972368 Phidc= 118.185146579 Eimp-TrlogGimp= -43.729309152 Tr(Sigma*G)/2-Phidc= -68.5981493422 = 22.9504234308 sum_i Sigma_oo(i)*n(i)/2= 56.8159037813 *n/2= 59.2247580094 :EORB -5.04187142375 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314895906 Ry :2S 001: 2S -1688.501363700 Ry :2PP001: 2P* -1628.655319916 Ry :2P 001: 2P -1315.177571947 Ry :3S 001: 3S -428.239007551 Ry :3PP001: 3P* -401.151275917 Ry :3P 001: 3P -328.503245947 Ry :3DD001: 3D* -286.208248336 Ry :3D 001: 3D -271.660764472 Ry :4S 001: 4S -109.571374073 Ry :4PP001: 4P* -97.310170701 Ry :4P 001: 4P -78.163085239 Ry :4DD001: 4D* -58.821759069 Ry :4D 001: 4D -55.327776976 Ry :5S 001: 5S -23.576062641 Ry :5PP001: 5P* -18.745145065 Ry :5P 001: 5P -14.092453647 Ry :4FF001: 4F* -29.885077071 Ry :4F 001: 4F -28.957477849 Ry :5DD001: 5D* -7.046442996 Ry :5D 001: 5D -6.352683680 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867149 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.220783 0.000000 8705645.436885 8710130.657668 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9620878 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0364174 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99851 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9657113 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0342887 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032645 :DIS : CHARGE DISTANCE ( 0.0032645 for atom 1 spin 1) 0.0032645 :BIG check (qbig,qrms,qtot) 0.109D-02 0.231D-02 0.326D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.735004595766492E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37152 DISTAN 0.825D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.254D-02 % :REDuction and DMIX in Broyd: 1.0935 0.2000 :INFO : Dynamic rescale 0.666D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 101 :INFO : Bounds 0.881D-01 0.200D+00 0.268D+01 0.881D-01 :DIRM : MEMORY 8/8 RESCALE 6.662 RED 0.806 PRED 0.039 NEXT 0.037 :INFO : DMIXM and Projections 0.881D-01 0.373D-01 :DIRP : |BROYD|= 0.314D-03 |PRATT|= 0.209D-03 ANGLE= 147.3 DEGREES :DIRB : |BROYD|= 0.256D-02 |PRATT|= 0.227D-02 ANGLE= 153.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9659195 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0340805 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.92481852 ------- Pu.scf0 -------- --------- :ITE378:378. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59024E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8818875E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8818875E-04 :DEN : DENSITY INTEGRAL = -21883.00095308 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76671 -2.76671 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76179 -2.76671 -0.99508 v5,v5c,v5x -3.76179 -2.76671 -0.99508 :VZERY:v0,v0c,v0x -0.82124 0.00000 -0.82124 v5,v5c,v5x -0.82124 0.00000 -0.82124 :VZERX:v0,v0c,v0x -0.82124 0.00000 -0.82124 v5,v5c,v5x -0.82124 0.00000 -0.82124 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4246 E(BOTTOM)= -2.706 E(TOP)= -2.143 5 6 212 LOCAL ORBITAL :E1_0001: E( 1)= -0.3756 E(BOTTOM)= -1.069 E(TOP)= 0.317 4 5 199 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0267 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 127 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 93 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: -2.4021920 -0.3101431 -0.3101431 -0.3101431 0.5805780 :EIG00006: 0.9326187 1.0147268 1.0147268 1.0147268 1.1155024 :EIG00011: 1.1155024 1.1155024 1.1383569 1.1383569 1.1383569 :EIG00016: 1.4488207 1.4488207 1.9670025 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4021920 -2.4021920 -0.7339631 -0.7339631 -0.0985001 -0.0985001 -0.0985001 -0.0985001 0.5805780 0.5805780 0.9254017 0.9254017 0.9891398 0.9891398 0.9891398 0.9891398 1.0445553 1.0445553 1.1091605 1.1091605 1.1246764 1.1246764 1.1246764 1.1246764 1.1327359 1.1327359 1.1327359 1.1327359 1.1598719 1.1598719 1.4517437 1.4517437 1.4517437 1.4517437 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95939 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.038500 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1254 5.2774 0.7161 4.9158 0.0000 0.0000 0.0000 0.2677 0.4617 0.0000 0.0000 0.0000 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: 1.9626 -2.3728 5.1675 -0.4278 0.0158 -0.2645 0.0052 -0.2976 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: 0.1628 0.8093 0.1099 0.8835 0.7003 0.8713 4.9106 0.9909 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.332336978 :XSUM : SUM OF EIGENVALUES = -1.022424147 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5869972368 Phidc= 118.185146579 Eimp-TrlogGimp= -43.729309152 Tr(Sigma*G)/2-Phidc= -68.5981493422 = 22.9504234308 sum_i Sigma_oo(i)*n(i)/2= 56.8159037813 *n/2= 59.2247580094 :EORB -5.04187142375 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.315065506 Ry :2S 001: 2S -1688.501553118 Ry :2PP001: 2P* -1628.655504499 Ry :2P 001: 2P -1315.177761295 Ry :3S 001: 3S -428.239221025 Ry :3PP001: 3P* -401.151487884 Ry :3P 001: 3P -328.503459936 Ry :3DD001: 3D* -286.208460061 Ry :3D 001: 3D -271.660977135 Ry :4S 001: 4S -109.571588044 Ry :4PP001: 4P* -97.310384554 Ry :4P 001: 4P -78.163298926 Ry :4DD001: 4D* -58.821972924 Ry :4D 001: 4D -55.327990896 Ry :5S 001: 5S -23.576276736 Ry :5PP001: 5P* -18.745357360 Ry :5P 001: 5P -14.092659831 Ry :4FF001: 4F* -29.885293137 Ry :4F 001: 4F -28.957693879 Ry :5DD001: 5D* -7.046639322 Ry :5D 001: 5D -6.352876668 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867162 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.273128 0.000000 8705645.422545 8710130.695673 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9614471 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0371712 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99862 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9659195 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0340805 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0045844 :DIS : CHARGE DISTANCE ( 0.0045844 for atom 1 spin 1) 0.0045844 :BIG check (qbig,qrms,qtot) 0.153D-02 0.324D-02 0.458D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.174453053120963E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37152 DISTAN 0.102D-02 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.357D-02 % :REDuction and DMIX in Broyd: 1.0909 0.2000 :INFO : Dynamic rescale 0.667D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 102 :INFO : Bounds 0.627D-01 0.200D+00 0.390D+01 0.627D-01 :DIRM : MEMORY 8/8 RESCALE 6.672 RED 1.404 PRED 0.037 NEXT 0.026 :INFO : DMIXM and Projections 0.627D-01 0.256D-01 :DIRP : |BROYD|= 0.189D-03 |PRATT|= 0.184D-03 ANGLE= 40.8 DEGREES :DIRB : |BROYD|= 0.143D-02 |PRATT|= 0.227D-02 ANGLE= 25.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9657961 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0342039 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.92475221 ------- Pu.scf0 -------- --------- :ITE379:379. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59022E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8817717E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8817717E-04 :DEN : DENSITY INTEGRAL = -21883.01070198 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76664 -2.76664 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76171 -2.76664 -0.99508 v5,v5c,v5x -3.76171 -2.76664 -0.99508 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4245 E(BOTTOM)= -2.706 E(TOP)= -2.143 5 6 211 LOCAL ORBITAL :E1_0001: E( 1)= -0.3755 E(BOTTOM)= -1.069 E(TOP)= 0.317 4 5 204 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0268 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 121 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 93 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: -2.4021318 -0.3101012 -0.3101012 -0.3101012 0.5805741 :EIG00006: 0.9326703 1.0147906 1.0147906 1.0147906 1.1155807 :EIG00011: 1.1155807 1.1155807 1.1383617 1.1383617 1.1383617 :EIG00016: 1.4488321 1.4488321 1.9670207 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4021318 -2.4021318 -0.7339141 -0.7339141 -0.0984618 -0.0984618 -0.0984618 -0.0984618 0.5805741 0.5805741 0.9254551 0.9254551 0.9892064 0.9892064 0.9892064 0.9892064 1.0446171 1.0446171 1.1092371 1.1092371 1.1246818 1.1246818 1.1246818 1.1246818 1.1328123 1.1328123 1.1328123 1.1328123 1.1598761 1.1598761 1.4517548 1.4517548 1.4517548 1.4517548 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95944 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.038085 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1254 5.2774 0.7163 4.9152 0.0000 0.0000 0.0000 0.2677 0.4618 0.0000 0.0000 0.0000 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: 1.9626 -2.3727 5.1675 -0.4277 0.0158 -0.2645 0.0052 -0.2976 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: 0.1628 0.8094 0.1099 0.8835 0.7004 0.8713 4.9100 0.9910 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.333005417 :XSUM : SUM OF EIGENVALUES = -1.021793627 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5869972368 Phidc= 118.185146579 Eimp-TrlogGimp= -43.729309152 Tr(Sigma*G)/2-Phidc= -68.5981493422 = 22.9504234308 sum_i Sigma_oo(i)*n(i)/2= 56.8159037813 *n/2= 59.2247580094 :EORB -5.04187142375 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314970223 Ry :2S 001: 2S -1688.501447099 Ry :2PP001: 2P* -1628.655401113 Ry :2P 001: 2P -1315.177655313 Ry :3S 001: 3S -428.239101720 Ry :3PP001: 3P* -401.151369414 Ry :3P 001: 3P -328.503340332 Ry :3DD001: 3D* -286.208341740 Ry :3D 001: 3D -271.660858292 Ry :4S 001: 4S -109.571468272 Ry :4PP001: 4P* -97.310264850 Ry :4P 001: 4P -78.163179292 Ry :4DD001: 4D* -58.821853208 Ry :4D 001: 4D -55.327871140 Ry :5S 001: 5S -23.576156951 Ry :5PP001: 5P* -18.745238580 Ry :5P 001: 5P -14.092544466 Ry :4FF001: 4F* -29.885172219 Ry :4F 001: 4F -28.957572978 Ry :5DD001: 5D* -7.046529482 Ry :5D 001: 5D -6.352768698 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867155 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.240640 0.000000 8705645.430336 8710130.670975 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9618059 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0367567 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99856 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9657961 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0342039 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0038010 :DIS : CHARGE DISTANCE ( 0.0038010 for atom 1 spin 1) 0.0038010 :BIG check (qbig,qrms,qtot) 0.127D-02 0.269D-02 0.380D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.016527158693941E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37151 DISTAN 0.891D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.296D-02 % :REDuction and DMIX in Broyd: 1.0924 0.2000 :INFO : Dynamic rescale 0.667D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 103 :INFO : Bounds 0.755D-01 0.200D+00 0.341D+01 0.755D-01 :DIRM : MEMORY 8/8 RESCALE 6.670 RED 0.830 PRED 0.026 NEXT 0.029 :INFO : DMIXM and Projections 0.755D-01 0.294D-01 :DIRP : |BROYD|= 0.145D-03 |PRATT|= 0.194D-03 ANGLE= 144.5 DEGREES :DIRB : |BROYD|= 0.140D-02 |PRATT|= 0.227D-02 ANGLE= 152.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9658978 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0341022 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.92478568 ------- Pu.scf0 -------- --------- :ITE380:380. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59023E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8818875E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8818875E-04 :DEN : DENSITY INTEGRAL = -21883.00150630 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76670 -2.76670 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76177 -2.76670 -0.99508 v5,v5c,v5x -3.76177 -2.76670 -0.99508 :VZERY:v0,v0c,v0x -0.82124 0.00000 -0.82124 v5,v5c,v5x -0.82124 0.00000 -0.82124 :VZERX:v0,v0c,v0x -0.82124 0.00000 -0.82124 v5,v5c,v5x -0.82124 0.00000 -0.82124 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4245 E(BOTTOM)= -2.706 E(TOP)= -2.143 5 6 212 LOCAL ORBITAL :E1_0001: E( 1)= -0.3756 E(BOTTOM)= -1.069 E(TOP)= 0.317 4 5 199 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0268 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 121 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 94 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: -2.4021877 -0.3101404 -0.3101404 -0.3101404 0.5805754 :EIG00006: 0.9326214 1.0147309 1.0147309 1.0147309 1.1155076 :EIG00011: 1.1155076 1.1155076 1.1383556 1.1383556 1.1383556 :EIG00016: 1.4488203 1.4488203 1.9670015 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4021877 -2.4021877 -0.7339597 -0.7339597 -0.0984978 -0.0984978 -0.0984978 -0.0984978 0.5805754 0.5805754 0.9254045 0.9254045 0.9891442 0.9891442 0.9891442 0.9891442 1.0445592 1.0445592 1.1091655 1.1091655 1.1246752 1.1246752 1.1246752 1.1246752 1.1327410 1.1327410 1.1327410 1.1327410 1.1598705 1.1598705 1.4517432 1.4517432 1.4517432 1.4517432 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95940 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.038387 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1254 5.2775 0.7161 4.9156 0.0000 0.0000 0.0000 0.2677 0.4617 0.0000 0.0000 0.0000 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: 1.9626 -2.3727 5.1676 -0.4278 0.0158 -0.2645 0.0052 -0.2976 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: 0.1628 0.8093 0.1099 0.8835 0.7003 0.8713 4.9104 0.9909 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.332370005 :XSUM : SUM OF EIGENVALUES = -1.022396150 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5869972368 Phidc= 118.185146579 Eimp-TrlogGimp= -43.729309152 Tr(Sigma*G)/2-Phidc= -68.5981493422 = 22.9504234308 sum_i Sigma_oo(i)*n(i)/2= 56.8159037813 *n/2= 59.2247580094 :EORB -5.04187142375 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.315058199 Ry :2S 001: 2S -1688.501546674 Ry :2PP001: 2P* -1628.655497893 Ry :2P 001: 2P -1315.177754846 Ry :3S 001: 3S -428.239214827 Ry :3PP001: 3P* -401.151481675 Ry :3P 001: 3P -328.503453712 Ry :3DD001: 3D* -286.208453898 Ry :3D 001: 3D -271.660970972 Ry :4S 001: 4S -109.571581418 Ry :4PP001: 4P* -97.310377931 Ry :4P 001: 4P -78.163292238 Ry :4DD001: 4D* -58.821966261 Ry :4D 001: 4D -55.327984219 Ry :5S 001: 5S -23.576269878 Ry :5PP001: 5P* -18.745350483 Ry :5P 001: 5P -14.092652906 Ry :4FF001: 4F* -29.885286528 Ry :4F 001: 4F -28.957687261 Ry :5DD001: 5D* -7.046632467 Ry :5D 001: 5D -6.352869841 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867162 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.277662 0.000000 8705645.422394 8710130.700056 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9614901 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0370589 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99855 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9658978 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0341022 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0044058 :DIS : CHARGE DISTANCE ( 0.0044058 for atom 1 spin 1) 0.0044058 :BIG check (qbig,qrms,qtot) 0.147D-02 0.312D-02 0.441D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.179905110418344E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37152 DISTAN 0.102D-02 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.343D-02 % :REDuction and DMIX in Broyd: 1.0912 0.2000 :INFO : Dynamic rescale 0.667D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 104 :INFO : Bounds 0.652D-01 0.200D+00 0.336D+01 0.652D-01 :DIRM : MEMORY 8/8 RESCALE 6.674 RED 1.159 PRED 0.029 NEXT 0.030 :INFO : DMIXM and Projections 0.652D-01 0.297D-01 :DIRP : |BROYD|= 0.250D-03 |PRATT|= 0.192D-03 ANGLE= 32.8 DEGREES :DIRB : |BROYD|= 0.226D-02 |PRATT|= 0.227D-02 ANGLE= 29.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9657572 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0342428 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.92475843 ------- Pu.scf0 -------- --------- :ITE381:381. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59022E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8815545E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8815545E-04 :DEN : DENSITY INTEGRAL = -21883.01608971 (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 -3.76171 -2.76663 -0.99508 v5,v5c,v5x -3.76171 -2.76663 -0.99508 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4245 E(BOTTOM)= -2.706 E(TOP)= -2.143 5 6 210 LOCAL ORBITAL :E1_0001: E( 1)= -0.3755 E(BOTTOM)= -1.069 E(TOP)= 0.318 4 5 198 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0269 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 128 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 92 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: -2.4020991 -0.3100772 -0.3100772 -0.3100772 0.5805785 :EIG00006: 0.9327006 1.0148257 1.0148257 1.0148257 1.1156230 :EIG00011: 1.1156230 1.1156230 1.1383693 1.1383693 1.1383693 :EIG00016: 1.4488422 1.4488422 1.9670363 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4020991 -2.4020991 -0.7338868 -0.7338868 -0.0984394 -0.0984394 -0.0984394 -0.0984394 0.5805785 0.5805785 0.9254862 0.9254862 0.9892429 0.9892429 0.9892429 0.9892429 1.0446514 1.0446514 1.1092786 1.1092786 1.1246896 1.1246896 1.1246896 1.1246896 1.1328537 1.1328537 1.1328537 1.1328537 1.1598834 1.1598834 1.4517649 1.4517649 1.4517649 1.4517649 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95947 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.037817 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1254 5.2774 0.7163 4.9149 0.0000 0.0000 0.0000 0.2677 0.4619 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9626 -2.3727 5.1674 -0.4277 0.0158 -0.2645 0.0052 -0.2976 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: 0.1628 0.8094 0.1099 0.8835 0.7005 0.8714 4.9097 0.9910 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.333391448 :XSUM : SUM OF EIGENVALUES = -1.021402607 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5869972368 Phidc= 118.185146579 Eimp-TrlogGimp= -43.729309152 Tr(Sigma*G)/2-Phidc= -68.5981493422 = 22.9504234308 sum_i Sigma_oo(i)*n(i)/2= 56.8159037813 *n/2= 59.2247580094 :EORB -5.04187142375 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314919089 Ry :2S 001: 2S -1688.501388340 Ry :2PP001: 2P* -1628.655344153 Ry :2P 001: 2P -1315.177596586 Ry :3S 001: 3S -428.239034850 Ry :3PP001: 3P* -401.151303034 Ry :3P 001: 3P -328.503273358 Ry :3DD001: 3D* -286.208275376 Ry :3D 001: 3D -271.660791632 Ry :4S 001: 4S -109.571402347 Ry :4PP001: 4P* -97.310198953 Ry :4P 001: 4P -78.163113630 Ry :4DD001: 4D* -58.821787439 Ry :4D 001: 4D -55.327805395 Ry :5S 001: 5S -23.576091785 Ry :5PP001: 5P* -18.745174062 Ry :5P 001: 5P -14.092482118 Ry :4FF001: 4F* -29.885105616 Ry :4F 001: 4F -28.957506413 Ry :5DD001: 5D* -7.046470403 Ry :5D 001: 5D -6.352710719 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867151 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.236614 0.000000 8705645.434354 8710130.670968 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9619945 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0364888 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99848 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9657572 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0342428 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0034003 :DIS : CHARGE DISTANCE ( 0.0034003 for atom 1 spin 1) 0.0034003 :BIG check (qbig,qrms,qtot) 0.113D-02 0.240D-02 0.340D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.504592614849411E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37153 DISTAN 0.865D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.265D-02 % :REDuction and DMIX in Broyd: 1.0932 0.2000 :INFO : Dynamic rescale 0.666D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 105 :INFO : Bounds 0.843D-01 0.200D+00 0.291D+01 0.843D-01 :DIRM : MEMORY 8/8 RESCALE 6.662 RED 0.773 PRED 0.030 NEXT 0.034 :INFO : DMIXM and Projections 0.843D-01 0.343D-01 :DIRP : |BROYD|= 0.226D-03 |PRATT|= 0.210D-03 ANGLE= 148.6 DEGREES :DIRB : |BROYD|= 0.234D-02 |PRATT|= 0.227D-02 ANGLE= 151.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9659193 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0340807 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.92481003 ------- Pu.scf0 -------- --------- :ITE382:382. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59024E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8817536E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8817536E-04 :DEN : DENSITY INTEGRAL = -21883.00087339 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76672 -2.76672 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76180 -2.76672 -0.99508 v5,v5c,v5x -3.76180 -2.76672 -0.99508 :VZERY:v0,v0c,v0x -0.82124 0.00000 -0.82124 v5,v5c,v5x -0.82124 0.00000 -0.82124 :VZERX:v0,v0c,v0x -0.82124 0.00000 -0.82124 v5,v5c,v5x -0.82124 0.00000 -0.82124 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4245 E(BOTTOM)= -2.706 E(TOP)= -2.143 5 6 214 LOCAL ORBITAL :E1_0001: E( 1)= -0.3756 E(BOTTOM)= -1.069 E(TOP)= 0.317 4 5 198 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0267 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 126 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 93 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: -2.4021912 -0.3101420 -0.3101420 -0.3101420 0.5805794 :EIG00006: 0.9326194 1.0147273 1.0147273 1.0147273 1.1155024 :EIG00011: 1.1155024 1.1155024 1.1383583 1.1383583 1.1383583 :EIG00016: 1.4488221 1.4488221 1.9670036 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4021912 -2.4021912 -0.7339621 -0.7339621 -0.0984990 -0.0984990 -0.0984990 -0.0984990 0.5805794 0.5805794 0.9254023 0.9254023 0.9891402 0.9891402 0.9891402 0.9891402 1.0445558 1.0445558 1.1091606 1.1091606 1.1246778 1.1246778 1.1246778 1.1246778 1.1327360 1.1327360 1.1327360 1.1327360 1.1598733 1.1598733 1.4517451 1.4517451 1.4517451 1.4517451 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95939 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.038464 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1254 5.2774 0.7161 4.9158 0.0000 0.0000 0.0000 0.2677 0.4617 0.0000 0.0000 0.0000 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: 1.9626 -2.3728 5.1675 -0.4278 0.0158 -0.2645 0.0052 -0.2976 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: 0.1628 0.8093 0.1099 0.8835 0.7003 0.8713 4.9106 0.9909 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.332352500 :XSUM : SUM OF EIGENVALUES = -1.022397477 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5869972368 Phidc= 118.185146579 Eimp-TrlogGimp= -43.729309152 Tr(Sigma*G)/2-Phidc= -68.5981493422 = 22.9504234308 sum_i Sigma_oo(i)*n(i)/2= 56.8159037813 *n/2= 59.2247580094 :EORB -5.04187142375 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.315064303 Ry :2S 001: 2S -1688.501553220 Ry :2PP001: 2P* -1628.655504314 Ry :2P 001: 2P -1315.177761393 Ry :3S 001: 3S -428.239222340 Ry :3PP001: 3P* -401.151489116 Ry :3P 001: 3P -328.503461285 Ry :3DD001: 3D* -286.208461305 Ry :3D 001: 3D -271.660978428 Ry :4S 001: 4S -109.571589587 Ry :4PP001: 4P* -97.310386088 Ry :4P 001: 4P -78.163300486 Ry :4DD001: 4D* -58.821974490 Ry :4D 001: 4D -55.327992475 Ry :5S 001: 5S -23.576278403 Ry :5PP001: 5P* -18.745358954 Ry :5P 001: 5P -14.092661187 Ry :4FF001: 4F* -29.885294790 Ry :4F 001: 4F -28.957695536 Ry :5DD001: 5D* -7.046640367 Ry :5D 001: 5D -6.352877610 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867163 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.275282 0.000000 8705645.421351 8710130.696633 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9614571 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0371356 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99859 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9659193 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0340807 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0045704 :DIS : CHARGE DISTANCE ( 0.0045704 for atom 1 spin 1) 0.0045704 :BIG check (qbig,qrms,qtot) 0.152D-02 0.323D-02 0.457D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.151230134343787E-009 1 :PLANE: INTERSTITIAL TOTAL 3.37154 DISTAN 0.101D-02 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.355D-02 % :REDuction and DMIX in Broyd: 1.0909 0.2000 :INFO : Dynamic rescale 0.753D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 106 :INFO : Bounds 0.630D-01 0.200D+00 0.363D+01 0.630D-01 :DIRM : MEMORY 8/8 RESCALE 7.532 RED 1.340 PRED 0.034 NEXT 0.028 :INFO : DMIXM and Projections 0.630D-01 0.276D-01 :DIRP : |BROYD|= 0.510D-03 |PRATT|= 0.206D-03 ANGLE= 36.1 DEGREES :DIRB : |BROYD|= 0.599D-02 |PRATT|= 0.227D-02 ANGLE= 30.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9655491 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0344509 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.92475112 ------- Pu.scf0 -------- --------- :ITE383:383. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59020E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8813435E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8813435E-04 :DEN : DENSITY INTEGRAL = -21883.03767914 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76650 -2.76650 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76159 -2.76650 -0.99508 v5,v5c,v5x -3.76159 -2.76650 -0.99508 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4243 E(BOTTOM)= -2.705 E(TOP)= -2.143 5 6 215 LOCAL ORBITAL :E1_0001: E( 1)= -0.3754 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 204 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0270 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 127 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 91 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: -2.4019722 -0.3099887 -0.3099887 -0.3099887 0.5805773 :EIG00006: 0.9328143 1.0149630 1.0149630 1.0149630 1.1157920 :EIG00011: 1.1157920 1.1157920 1.1383836 1.1383836 1.1383836 :EIG00016: 1.4488688 1.4488688 1.9670833 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4019722 -2.4019722 -0.7337838 -0.7337838 -0.0983583 -0.0983583 -0.0983583 -0.0983583 0.5805773 0.5805773 0.9256037 0.9256037 0.9893862 0.9893862 0.9893862 0.9893862 1.0447847 1.0447847 1.1094441 1.1094441 1.1247049 1.1247049 1.1247049 1.1247049 1.1330185 1.1330185 1.1330185 1.1330185 1.1598965 1.1598965 1.4517910 1.4517910 1.4517910 1.4517910 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95957 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.037205 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1254 5.2774 0.7166 4.9139 0.0000 0.0000 0.0000 0.2678 0.4621 0.0000 0.0000 0.0000 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: 1.9626 -2.3725 5.1675 -0.4276 0.0158 -0.2644 0.0052 -0.2975 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: 0.1628 0.8094 0.1100 0.8836 0.7008 0.8714 4.9087 0.9911 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.334831152 :XSUM : SUM OF EIGENVALUES = -1.020048991 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5869972368 Phidc= 118.185146579 Eimp-TrlogGimp= -43.729309152 Tr(Sigma*G)/2-Phidc= -68.5981493422 = 22.9504234308 sum_i Sigma_oo(i)*n(i)/2= 56.8159037813 *n/2= 59.2247580094 :EORB -5.04187142375 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314722737 Ry :2S 001: 2S -1688.501158298 Ry :2PP001: 2P* -1628.655122063 Ry :2P 001: 2P -1315.177366668 Ry :3S 001: 3S -428.238767807 Ry :3PP001: 3P* -401.151038320 Ry :3P 001: 3P -328.503005584 Ry :3DD001: 3D* -286.208010790 Ry :3D 001: 3D -271.660525630 Ry :4S 001: 4S -109.571135096 Ry :4PP001: 4P* -97.309931884 Ry :4P 001: 4P -78.162846871 Ry :4DD001: 4D* -58.821520359 Ry :4D 001: 4D -55.327538226 Ry :5S 001: 5S -23.575824508 Ry :5PP001: 5P* -18.744909485 Ry :5P 001: 5P -14.092226613 Ry :4FF001: 4F* -29.884835126 Ry :4F 001: 4F -28.957235986 Ry :5DD001: 5D* -7.046228821 Ry :5D 001: 5D -6.352473827 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867133 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.168832 0.000000 8705645.458259 8710130.627091 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9627362 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0358762 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99861 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9655491 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0344509 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019569 :DIS : CHARGE DISTANCE ( 0.0019569 for atom 1 spin 1) 0.0019569 :BIG check (qbig,qrms,qtot) 0.652D-03 0.138D-02 0.196D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.017183842648984E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37147 DISTAN 0.594D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.154D-02 % :REDuction and DMIX in Broyd: 1.0961 0.2000 :INFO : Dynamic rescale 0.746D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 107 :INFO : Bounds 0.126D+00 0.200D+00 0.124D+01 0.126D+00 :DIRM : MEMORY 8/8 RESCALE 7.463 RED 0.436 PRED 0.028 NEXT 0.080 :INFO : DMIXM and Projections 0.126D+00 0.805D-01 :DIRP : |BROYD|= 0.418D-03 |PRATT|= 0.242D-03 ANGLE= 141.5 DEGREES :DIRB : |BROYD|= 0.495D-02 |PRATT|= 0.198D-02 ANGLE= 142.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.126 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9658378 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0341622 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.92488737 ------- Pu.scf0 -------- --------- :ITE384:384. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59023E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8818257E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8818257E-04 :DEN : DENSITY INTEGRAL = -21883.00745522 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76666 -2.76666 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76174 -2.76666 -0.99508 v5,v5c,v5x -3.76174 -2.76666 -0.99508 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4245 E(BOTTOM)= -2.706 E(TOP)= -2.143 5 6 215 LOCAL ORBITAL :E1_0001: E( 1)= -0.3755 E(BOTTOM)= -1.069 E(TOP)= 0.317 4 5 199 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0268 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 126 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 92 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: -2.4021522 -0.3101156 -0.3101156 -0.3101156 0.5805750 :EIG00006: 0.9326529 1.0147692 1.0147692 1.0147692 1.1155545 :EIG00011: 1.1155545 1.1155545 1.1383597 1.1383597 1.1383597 :EIG00016: 1.4488279 1.4488279 1.9670143 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4021522 -2.4021522 -0.7339308 -0.7339308 -0.0984749 -0.0984749 -0.0984749 -0.0984749 0.5805750 0.5805750 0.9254371 0.9254371 0.9891841 0.9891841 0.9891841 0.9891841 1.0445964 1.0445964 1.1092115 1.1092115 1.1246796 1.1246796 1.1246796 1.1246796 1.1327868 1.1327868 1.1327868 1.1327868 1.1598743 1.1598743 1.4517507 1.4517507 1.4517507 1.4517507 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95943 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.038293 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1254 5.2774 0.7162 4.9155 0.0000 0.0000 0.0000 0.2677 0.4618 0.0000 0.0000 0.0000 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: 1.9626 -2.3727 5.1675 -0.4277 0.0158 -0.2645 0.0052 -0.2976 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: 0.1628 0.8093 0.1099 0.8835 0.7004 0.8713 4.9103 0.9910 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.332777662 :XSUM : SUM OF EIGENVALUES = -1.022012030 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5869972368 Phidc= 118.185146579 Eimp-TrlogGimp= -43.729309152 Tr(Sigma*G)/2-Phidc= -68.5981493422 = 22.9504234308 sum_i Sigma_oo(i)*n(i)/2= 56.8159037813 *n/2= 59.2247580094 :EORB -5.04187142375 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.315003058 Ry :2S 001: 2S -1688.501482954 Ry :2PP001: 2P* -1628.655436216 Ry :2P 001: 2P -1315.177691158 Ry :3S 001: 3S -428.239141452 Ry :3PP001: 3P* -401.151408907 Ry :3P 001: 3P -328.503380145 Ry :3DD001: 3D* -286.208381179 Ry :3D 001: 3D -271.660897882 Ry :4S 001: 4S -109.571507987 Ry :4PP001: 4P* -97.310304547 Ry :4P 001: 4P -78.163218936 Ry :4DD001: 4D* -58.821892879 Ry :4D 001: 4D -55.327910814 Ry :5S 001: 5S -23.576196440 Ry :5PP001: 5P* -18.745277753 Ry :5P 001: 5P -14.092582560 Ry :4FF001: 4F* -29.885212254 Ry :4F 001: 4F -28.957613003 Ry :5DD001: 5D* -7.046565828 Ry :5D 001: 5D -6.352804452 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867157 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.255302 0.000000 8705645.428545 8710130.683847 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9616921 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0369649 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99866 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9658378 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0341622 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0041476 :DIS : CHARGE DISTANCE ( 0.0041476 for atom 1 spin 1) 0.0041476 :BIG check (qbig,qrms,qtot) 0.138D-02 0.293D-02 0.415D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.544604337613278E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37151 DISTAN 0.916D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.323D-02 % :REDuction and DMIX in Broyd: 1.0917 0.2000 :INFO : Dynamic rescale 0.867D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 108 :INFO : Bounds 0.630D-01 0.200D+00 0.240D+01 0.630D-01 :DIRM : MEMORY 8/8 RESCALE 8.668 RED 2.081 PRED 0.080 NEXT 0.042 :INFO : DMIXM and Projections 0.630D-01 0.417D-01 :DIRP : |BROYD|= 0.129D-02 |PRATT|= 0.216D-03 ANGLE= 31.7 DEGREES :DIRB : |BROYD|= 0.104D-01 |PRATT|= 0.206D-02 ANGLE= 28.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9651196 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0348804 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.92477479 ------- Pu.scf0 -------- --------- :ITE385:385. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59015E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8808310E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8808310E-04 :DEN : DENSITY INTEGRAL = -21883.07515366 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76625 -2.76625 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76134 -2.76625 -0.99509 v5,v5c,v5x -3.76134 -2.76625 -0.99509 :VZERY:v0,v0c,v0x -0.82119 0.00000 -0.82119 v5,v5c,v5x -0.82119 0.00000 -0.82119 :VZERX:v0,v0c,v0x -0.82119 0.00000 -0.82119 v5,v5c,v5x -0.82119 0.00000 -0.82119 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4241 E(BOTTOM)= -2.705 E(TOP)= -2.143 5 6 213 LOCAL ORBITAL :E1_0001: E( 1)= -0.3752 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 198 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0273 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 120 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 94 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: -2.4017430 -0.3098274 -0.3098274 -0.3098274 0.5805714 :EIG00006: 0.9330140 1.0152068 1.0152068 1.0152068 1.1160905 :EIG00011: 1.1160905 1.1160905 1.1384088 1.1384088 1.1384088 :EIG00016: 1.4489172 1.4489172 1.9671606 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4017430 -2.4017430 -0.7335964 -0.7335964 -0.0982101 -0.0982101 -0.0982101 -0.0982101 0.5805714 0.5805714 0.9258102 0.9258102 0.9896403 0.9896403 0.9896403 0.9896403 1.0450214 1.0450214 1.1097363 1.1097363 1.1247319 1.1247319 1.1247319 1.1247319 1.1333098 1.1333098 1.1333098 1.1333098 1.1599194 1.1599194 1.4518387 1.4518387 1.4518387 1.4518387 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95975 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.036113 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1254 5.2774 0.7172 4.9123 0.0000 0.0000 0.0000 0.2680 0.4625 0.0000 0.0000 0.0000 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: 1.9626 -2.3723 5.1673 -0.4275 0.0158 -0.2643 0.0052 -0.2974 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: 0.1628 0.8094 0.1101 0.8837 0.7013 0.8715 4.9071 0.9914 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.337396928 :XSUM : SUM OF EIGENVALUES = -1.017597174 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.5869972368 Phidc= 118.185146579 Eimp-TrlogGimp= -43.729309152 Tr(Sigma*G)/2-Phidc= -68.5981493422 = 22.9504234308 sum_i Sigma_oo(i)*n(i)/2= 56.8159037813 *n/2= 59.2247580094 :EORB -5.04187142375 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314356756 Ry :2S 001: 2S -1688.500749067 Ry :2PP001: 2P* -1628.654723341 Ry :2P 001: 2P -1315.176957592 Ry :3S 001: 3S -428.238307014 Ry :3PP001: 3P* -401.150580728 Ry :3P 001: 3P -328.502543777 Ry :3DD001: 3D* -286.207553667 Ry :3D 001: 3D -271.660066521 Ry :4S 001: 4S -109.570674872 Ry :4PP001: 4P* -97.309471898 Ry :4P 001: 4P -78.162387569 Ry :4DD001: 4D* -58.821060640 Ry :4D 001: 4D -55.327078456 Ry :5S 001: 5S -23.575366406 Ry :5PP001: 5P* -18.744455420 Ry :5P 001: 5P -14.091786215 Ry :4FF001: 4F* -29.884370557 Ry :4F 001: 4F -28.956771540 Ry :5DD001: 5D* -7.045810049 Ry :5D 001: 5D -6.352062368 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867103 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.044522 0.000000 8705645.486191 8710130.530713 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9640936 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0347839 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99888 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9651196 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0348804 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005721 :DIS : CHARGE DISTANCE ( 0.0005721 for atom 1 spin 1) 0.0005721 :BIG check (qbig,qrms,qtot) 0.191D-03 0.405D-03 0.572D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.490516878188821E-011 1 :PLANE: INTERSTITIAL TOTAL 3.37147 DISTAN 0.220D-03 % :CHARG: CLM CHARGE TOTAL 16.15386 DISTAN 0.437D-03 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.838D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 109 :INFO : Bounds 0.126D+00 0.200D+00 0.256D+00 0.126D+00 :DIRM : MEMORY 8/8 RESCALE 8.381 RED 0.137 PRED 0.042 NEXT 0.391 :INFO : DMIXM and Projections 0.126D+00 0.391D+00 :DIRP : |BROYD|= 0.238D-03 |PRATT|= 0.100D-03 ANGLE= 91.2 DEGREES :DIRB : |BROYD|= 0.176D-02 |PRATT|= 0.564D-03 ANGLE= 25.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.126 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9651374 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0348626 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.92503693 ------- Pu.scf0 -------- --------- :ITE386:386. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59016E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8810473E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8810473E-04 :DEN : DENSITY INTEGRAL = -21883.07002961 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76627 -2.76627 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76136 -2.76627 -0.99509 v5,v5c,v5x -3.76136 -2.76627 -0.99509 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4241 E(BOTTOM)= -2.705 E(TOP)= -2.143 5 6 215 LOCAL ORBITAL :E1_0001: E( 1)= -0.3753 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 200 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0273 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 125 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 90 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: -2.4017723 -0.3098472 -0.3098472 -0.3098472 0.5805693 :EIG00006: 0.9329854 1.0151727 1.0151727 1.0151727 1.1160486 :EIG00011: 1.1160486 1.1160486 1.1384053 1.1384053 1.1384053 :EIG00016: 1.4489110 1.4489110 1.9671464 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4017723 -2.4017723 -0.7336196 -0.7336196 -0.0982282 -0.0982282 -0.0982282 -0.0982282 0.5805693 0.5805693 0.9257807 0.9257807 0.9896047 0.9896047 0.9896047 0.9896047 1.0449884 1.0449884 1.1096952 1.1096952 1.1247283 1.1247283 1.1247283 1.1247283 1.1332689 1.1332689 1.1332689 1.1332689 1.1599163 1.1599163 1.4518326 1.4518326 1.4518326 1.4518326 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96011 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.033260 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1256 5.2776 0.7186 4.9076 0.0000 0.0000 0.0000 0.2685 0.4634 0.0000 0.0000 0.0000 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: 1.9626 -2.3723 5.1672 -0.4275 0.0158 -0.2643 0.0052 -0.2974 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: 0.1630 0.8094 0.1104 0.8835 0.7028 0.8714 4.9024 0.9912 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.334915709 :XSUM : SUM OF EIGENVALUES = -1.012396151 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6136732608 Phidc= 118.467482909 Eimp-TrlogGimp= -44.0776570846 Tr(Sigma*G)/2-Phidc= -68.8538096484 = 22.955156439 sum_i Sigma_oo(i)*n(i)/2= 56.8345051865 *n/2= 59.378484906 :EORB -5.06066211131 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314379559 Ry :2S 001: 2S -1688.500790452 Ry :2PP001: 2P* -1628.654760445 Ry :2P 001: 2P -1315.176998905 Ry :3S 001: 3S -428.238367968 Ry :3PP001: 3P* -401.150640360 Ry :3P 001: 3P -328.502605312 Ry :3DD001: 3D* -286.207613318 Ry :3D 001: 3D -271.660126965 Ry :4S 001: 4S -109.570739970 Ry :4PP001: 4P* -97.309536853 Ry :4P 001: 4P -78.162453199 Ry :4DD001: 4D* -58.821126336 Ry :4D 001: 4D -55.327144432 Ry :5S 001: 5S -23.575437914 Ry :5PP001: 5P* -18.744526102 Ry :5P 001: 5P -14.091854150 Ry :4FF001: 4F* -29.884437754 Ry :4F 001: 4F -28.956838825 Ry :5DD001: 5D* -7.045873453 Ry :5D 001: 5D -6.352124255 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867108 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.356126 0.000000 8705645.463106 8710130.819232 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9667846 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0319308 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99872 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9651374 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0348626 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0041276 :DIS : CHARGE DISTANCE ( 0.0041276 for atom 1 spin 1) 0.0041276 :BIG check (qbig,qrms,qtot) 0.138D-02 0.292D-02 0.413D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.573364257772619E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37152 DISTAN 0.918D-03 % :CHARG: CLM CHARGE TOTAL 16.15386 DISTAN 0.323D-02 % :REDuction and DMIX in Broyd: 1.0918 0.2000 :INFO : Dynamic rescale 0.844D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 110 :INFO : Bounds 0.630D-01 0.200D+00 0.310D+01 0.630D-01 :DIRM : MEMORY 8/8 RESCALE 8.438 RED 7.308 PRED 0.391 NEXT 0.032 :INFO : DMIXM and Projections 0.630D-01 0.323D-01 :DIRP : |BROYD|= 0.579D-03 |PRATT|= 0.211D-03 ANGLE= 49.1 DEGREES :DIRB : |BROYD|= 0.404D-02 |PRATT|= 0.206D-02 ANGLE= 25.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9654532 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0345468 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.94594499 ------- Pu.scf0 -------- --------- :ITE387:387. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59019E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8814592E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8814592E-04 :DEN : DENSITY INTEGRAL = -21883.04219449 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76645 -2.76645 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76153 -2.76645 -0.99508 v5,v5c,v5x -3.76153 -2.76645 -0.99508 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4243 E(BOTTOM)= -2.705 E(TOP)= -2.143 5 6 215 LOCAL ORBITAL :E1_0001: E( 1)= -0.3754 E(BOTTOM)= -1.068 E(TOP)= 0.318 4 5 197 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0271 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 129 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 90 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: -2.4019416 -0.3099666 -0.3099666 -0.3099666 0.5805728 :EIG00006: 0.9328376 1.0149928 1.0149928 1.0149928 1.1158282 :EIG00011: 1.1158282 1.1158282 1.1383859 1.1383859 1.1383859 :EIG00016: 1.4488746 1.4488746 1.9670883 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4019416 -2.4019416 -0.7337582 -0.7337582 -0.0983379 -0.0983379 -0.0983379 -0.0983379 0.5805728 0.5805728 0.9256278 0.9256278 0.9894171 0.9894171 0.9894171 0.9894171 1.0448136 1.0448136 1.1094795 1.1094795 1.1247075 1.1247075 1.1247075 1.1247075 1.1330539 1.1330539 1.1330539 1.1330539 1.1598984 1.1598984 1.4517967 1.4517967 1.4517967 1.4517967 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95998 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034279 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1255 5.2777 0.7182 4.9089 0.0000 0.0000 0.0000 0.2684 0.4631 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9626 -2.3725 5.1674 -0.4276 0.0158 -0.2644 0.0052 -0.2975 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: 0.1630 0.8093 0.1103 0.8834 0.7024 0.8713 4.9037 0.9910 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.333013898 :XSUM : SUM OF EIGENVALUES = -1.014199319 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6136732608 Phidc= 118.467482909 Eimp-TrlogGimp= -44.0776570846 Tr(Sigma*G)/2-Phidc= -68.8538096484 = 22.955156439 sum_i Sigma_oo(i)*n(i)/2= 56.8345051865 *n/2= 59.378484906 :EORB -5.06066211131 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314655106 Ry :2S 001: 2S -1688.501097240 Ry :2PP001: 2P* -1628.655059659 Ry :2P 001: 2P -1315.177305580 Ry :3S 001: 3S -428.238711516 Ry :3PP001: 3P* -401.150981653 Ry :3P 001: 3P -328.502949504 Ry :3DD001: 3D* -286.207954299 Ry :3D 001: 3D -271.660469341 Ry :4S 001: 4S -109.571081677 Ry :4PP001: 4P* -97.309878407 Ry :4P 001: 4P -78.162793998 Ry :4DD001: 4D* -58.821467481 Ry :4D 001: 4D -55.327485540 Ry :5S 001: 5S -23.575776295 Ry :5PP001: 5P* -18.744861442 Ry :5P 001: 5P -14.092179205 Ry :4FF001: 4F* -29.884782464 Ry :4F 001: 4F -28.957183408 Ry :5DD001: 5D* -7.046182456 Ry :5D 001: 5D -6.352427831 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867130 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.450738 0.000000 8705645.446036 8710130.896775 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9657899 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0329506 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99874 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9654532 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0345468 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022279 :DIS : CHARGE DISTANCE ( 0.0022279 for atom 1 spin 1) 0.0022279 :BIG check (qbig,qrms,qtot) 0.743D-03 0.158D-02 0.223D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.044599721846709E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37152 DISTAN 0.518D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.174D-02 % :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.842D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 111 :INFO : Bounds 0.116D+00 0.200D+00 0.216D+01 0.116D+00 :DIRM : MEMORY 8/8 RESCALE 8.421 RED 0.540 PRED 0.032 NEXT 0.046 :INFO : DMIXM and Projections 0.116D+00 0.462D-01 :DIRP : |BROYD|= 0.312D-03 |PRATT|= 0.220D-03 ANGLE= 52.0 DEGREES :DIRB : |BROYD|= 0.242D-02 |PRATT|= 0.206D-02 ANGLE= 26.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9656326 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0343674 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.94583711 ------- Pu.scf0 -------- --------- :ITE388:388. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59021E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8817953E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8817953E-04 :DEN : DENSITY INTEGRAL = -21883.02598538 (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 -3.76163 -2.76655 -0.99508 v5,v5c,v5x -3.76163 -2.76655 -0.99508 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4244 E(BOTTOM)= -2.706 E(TOP)= -2.143 5 6 208 LOCAL ORBITAL :E1_0001: E( 1)= -0.3755 E(BOTTOM)= -1.069 E(TOP)= 0.318 4 5 194 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0269 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 126 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 92 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: -2.4020403 -0.3100363 -0.3100363 -0.3100363 0.5805738 :EIG00006: 0.9327511 1.0148876 1.0148876 1.0148876 1.1156995 :EIG00011: 1.1156995 1.1156995 1.1383741 1.1383741 1.1383741 :EIG00016: 1.4488528 1.4488528 1.9670537 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4020403 -2.4020403 -0.7338390 -0.7338390 -0.0984020 -0.0984020 -0.0984020 -0.0984020 0.5805738 0.5805738 0.9255385 0.9255385 0.9893075 0.9893075 0.9893075 0.9893075 1.0447114 1.0447114 1.1093535 1.1093535 1.1246948 1.1246948 1.1246949 1.1246949 1.1329283 1.1329283 1.1329283 1.1329283 1.1598876 1.1598876 1.4517753 1.4517753 1.4517753 1.4517753 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95990 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034953 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1255 5.2778 0.7180 4.9097 0.0000 0.0000 0.0000 0.2683 0.4630 0.0000 0.0000 0.0000 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: 1.9626 -2.3726 5.1675 -0.4277 0.0158 -0.2644 0.0052 -0.2975 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: 0.1629 0.8093 0.1103 0.8834 0.7022 0.8712 4.9046 0.9909 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.331899093 :XSUM : SUM OF EIGENVALUES = -1.015274483 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6136732608 Phidc= 118.467482909 Eimp-TrlogGimp= -44.0776570846 Tr(Sigma*G)/2-Phidc= -68.8538096484 = 22.955156439 sum_i Sigma_oo(i)*n(i)/2= 56.8345051865 *n/2= 59.378484906 :EORB -5.06066211131 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314812924 Ry :2S 001: 2S -1688.501274473 Ry :2PP001: 2P* -1628.655232211 Ry :2P 001: 2P -1315.177482743 Ry :3S 001: 3S -428.238911283 Ry :3PP001: 3P* -401.151180030 Ry :3P 001: 3P -328.503149682 Ry :3DD001: 3D* -286.208152506 Ry :3D 001: 3D -271.660668406 Ry :4S 001: 4S -109.571280718 Ry :4PP001: 4P* -97.310077349 Ry :4P 001: 4P -78.162992577 Ry :4DD001: 4D* -58.821666265 Ry :4D 001: 4D -55.327684331 Ry :5S 001: 5S -23.575974160 Ry :5PP001: 5P* -18.745057520 Ry :5P 001: 5P -14.092369240 Ry :4FF001: 4F* -29.884983406 Ry :4F 001: 4F -28.957384286 Ry :5DD001: 5D* -7.046363026 Ry :5D 001: 5D -6.352605204 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867143 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.498540 0.000000 8705645.434243 8710130.932783 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9652193 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336247 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99884 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9656326 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0343674 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010456 :DIS : CHARGE DISTANCE ( 0.0010456 for atom 1 spin 1) 0.0010456 :BIG check (qbig,qrms,qtot) 0.349D-03 0.739D-03 0.105D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.550807860958033E-011 1 :PLANE: INTERSTITIAL TOTAL 3.37153 DISTAN 0.258D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.822D-03 % :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.840D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 112 :INFO : Bounds 0.233D+00 0.200D+00 0.153D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 8.403 RED 0.472 PRED 0.046 NEXT 0.066 :INFO : DMIXM and Projections 0.200D+00 0.656D-01 :DIRP : |BROYD|= 0.182D-03 |PRATT|= 0.187D-03 ANGLE= 39.3 DEGREES :DIRB : |BROYD|= 0.118D-02 |PRATT|= 0.167D-02 ANGLE= 26.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9657210 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0342790 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.94577626 ------- Pu.scf0 -------- --------- :ITE389:389. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59022E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8821103E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8821103E-04 :DEN : DENSITY INTEGRAL = -21883.01830062 (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 -3.76168 -2.76660 -0.99507 v5,v5c,v5x -3.76168 -2.76660 -0.99507 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4244 E(BOTTOM)= -2.706 E(TOP)= -2.143 5 6 213 LOCAL ORBITAL :E1_0001: E( 1)= -0.3755 E(BOTTOM)= -1.069 E(TOP)= 0.318 4 5 198 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0269 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 124 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 95 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: -2.4020886 -0.3100705 -0.3100705 -0.3100705 0.5805737 :EIG00006: 0.9327092 1.0148363 1.0148363 1.0148363 1.1156370 :EIG00011: 1.1156370 1.1156370 1.1383681 1.1383681 1.1383681 :EIG00016: 1.4488416 1.4488416 1.9670369 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4020886 -2.4020886 -0.7338786 -0.7338786 -0.0984335 -0.0984335 -0.0984335 -0.0984335 0.5805737 0.5805737 0.9254952 0.9254952 0.9892541 0.9892541 0.9892541 0.9892541 1.0446616 1.0446616 1.1092922 1.1092922 1.1246885 1.1246885 1.1246885 1.1246885 1.1328672 1.1328672 1.1328672 1.1328672 1.1598820 1.1598820 1.4517643 1.4517643 1.4517643 1.4517643 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95986 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.035131 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1255 5.2777 0.7179 4.9101 0.0000 0.0000 0.0000 0.2683 0.4629 0.0000 0.0000 0.0000 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: 1.9626 -2.3726 5.1675 -0.4277 0.0158 -0.2645 0.0052 -0.2976 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: 0.1629 0.8093 0.1103 0.8833 0.7021 0.8712 4.9049 0.9908 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.331349004 :XSUM : SUM OF EIGENVALUES = -1.015799543 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6136732608 Phidc= 118.467482909 Eimp-TrlogGimp= -44.0776570846 Tr(Sigma*G)/2-Phidc= -68.8538096484 = 22.955156439 sum_i Sigma_oo(i)*n(i)/2= 56.8345051865 *n/2= 59.378484906 :EORB -5.06066211131 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314885982 Ry :2S 001: 2S -1688.501356884 Ry :2PP001: 2P* -1628.655312355 Ry :2P 001: 2P -1315.177565121 Ry :3S 001: 3S -428.239004875 Ry :3PP001: 3P* -401.151272918 Ry :3P 001: 3P -328.503243521 Ry :3DD001: 3D* -286.208245294 Ry :3D 001: 3D -271.660761632 Ry :4S 001: 4S -109.571374777 Ry :4PP001: 4P* -97.310171351 Ry :4P 001: 4P -78.163086574 Ry :4DD001: 4D* -58.821760338 Ry :4D 001: 4D -55.327778457 Ry :5S 001: 5S -23.576068997 Ry :5PP001: 5P* -18.745151575 Ry :5P 001: 5P -14.092460634 Ry :4FF001: 4F* -29.885078493 Ry :4F 001: 4F -28.957479368 Ry :5DD001: 5D* -7.046450064 Ry :5D 001: 5D -6.352690765 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867149 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.509472 0.000000 8705645.426611 8710130.936084 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9649563 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0338021 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99876 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9657210 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0342790 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005756 :DIS : CHARGE DISTANCE ( 0.0005756 for atom 1 spin 1) 0.0005756 :BIG check (qbig,qrms,qtot) 0.192D-03 0.407D-03 0.576D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.922835087324001E-011 1 :PLANE: INTERSTITIAL TOTAL 3.37152 DISTAN 0.208D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.459D-03 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.819D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 113 :INFO : Bounds 0.356D+00 0.200D+00 0.101D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 8.190 RED 0.562 PRED 0.066 NEXT 0.099 :INFO : DMIXM and Projections 0.200D+00 0.992D-01 :DIRP : |BROYD|= 0.121D-03 |PRATT|= 0.147D-03 ANGLE= 78.2 DEGREES :DIRB : |BROYD|= 0.251D-03 |PRATT|= 0.938D-03 ANGLE= 51.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9657424 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0342576 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.94575037 ------- Pu.scf0 -------- --------- :ITE390:390. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59022E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8823962E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8823962E-04 :DEN : DENSITY INTEGRAL = -21883.01702387 (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 -3.76168 -2.76661 -0.99507 v5,v5c,v5x -3.76168 -2.76661 -0.99507 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4245 E(BOTTOM)= -2.706 E(TOP)= -2.143 5 6 212 LOCAL ORBITAL :E1_0001: E( 1)= -0.3755 E(BOTTOM)= -1.069 E(TOP)= 0.318 4 5 197 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0269 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 128 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 93 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: -2.4020982 -0.3100778 -0.3100778 -0.3100778 0.5805728 :EIG00006: 0.9327016 1.0148265 1.0148265 1.0148265 1.1156254 :EIG00011: 1.1156254 1.1156254 1.1383662 1.1383662 1.1383662 :EIG00016: 1.4488384 1.4488384 1.9670338 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4020982 -2.4020982 -0.7338869 -0.7338869 -0.0984403 -0.0984403 -0.0984403 -0.0984403 0.5805728 0.5805728 0.9254873 0.9254873 0.9892440 0.9892440 0.9892440 0.9892440 1.0446520 1.0446520 1.1092809 1.1092809 1.1246865 1.1246865 1.1246865 1.1246865 1.1328559 1.1328559 1.1328559 1.1328559 1.1598803 1.1598803 1.4517611 1.4517611 1.4517611 1.4517611 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96014 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034243 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1256 5.2778 0.7188 4.9082 0.0000 0.0000 0.0000 0.2686 0.4636 0.0000 0.0000 0.0000 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: 1.9626 -2.3727 5.1674 -0.4277 0.0158 -0.2645 0.0052 -0.2976 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: 0.1630 0.8093 0.1104 0.8834 0.7030 0.8713 4.9030 0.9913 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.333332028 :XSUM : SUM OF EIGENVALUES = -1.035214393 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6221547012 Phidc= 118.768629316 Eimp-TrlogGimp= -44.0870286977 Tr(Sigma*G)/2-Phidc= -69.1464746145 = 22.9576455522 sum_i Sigma_oo(i)*n(i)/2= 56.8474138981 *n/2= 59.5358810471 :EORB -5.08217259146 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314900446 Ry :2S 001: 2S -1688.501371336 Ry :2PP001: 2P* -1628.655326771 Ry :2P 001: 2P -1315.177579572 Ry :3S 001: 3S -428.239019802 Ry :3PP001: 3P* -401.151287819 Ry :3P 001: 3P -328.503258456 Ry :3DD001: 3D* -286.208260160 Ry :3D 001: 3D -271.660776517 Ry :4S 001: 4S -109.571389712 Ry :4PP001: 4P* -97.310186285 Ry :4P 001: 4P -78.163101528 Ry :4DD001: 4D* -58.821775291 Ry :4D 001: 4D -55.327793419 Ry :5S 001: 5S -23.576084280 Ry :5PP001: 5P* -18.745166821 Ry :5P 001: 5P -14.092475734 Ry :4FF001: 4F* -29.885093501 Ry :4F 001: 4F -28.957494379 Ry :5DD001: 5D* -7.046464774 Ry :5D 001: 5D -6.352705339 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867150 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.564660 0.000000 8705645.426492 8710130.991152 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9658441 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0329148 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99876 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9657424 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0342576 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017374 :DIS : CHARGE DISTANCE ( 0.0017374 for atom 1 spin 1) 0.0017374 :BIG check (qbig,qrms,qtot) 0.579D-03 0.123D-02 0.174D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.136735082689036E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37150 DISTAN 0.525D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.138D-02 % :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.812D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 114 :INFO : Bounds 0.100D+00 0.200D+00 0.345D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 8.121 RED 3.001 PRED 0.099 NEXT 0.029 :INFO : DMIXM and Projections 0.100D+00 0.290D-01 :DIRP : |BROYD|= 0.125D-03 |PRATT|= 0.185D-03 ANGLE= 41.3 DEGREES :DIRB : |BROYD|= 0.750D-03 |PRATT|= 0.141D-02 ANGLE= 26.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9658019 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0341981 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96516073 ------- Pu.scf0 -------- --------- :ITE391:391. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59022E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8823682E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8823682E-04 :DEN : DENSITY INTEGRAL = -21883.01184947 (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 -3.76172 -2.76665 -0.99507 v5,v5c,v5x -3.76172 -2.76665 -0.99507 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4245 E(BOTTOM)= -2.706 E(TOP)= -2.143 5 6 215 LOCAL ORBITAL :E1_0001: E( 1)= -0.3755 E(BOTTOM)= -1.069 E(TOP)= 0.317 4 5 202 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0268 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 125 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 92 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: -2.4021292 -0.3100995 -0.3100995 -0.3100995 0.5805742 :EIG00006: 0.9326744 1.0147935 1.0147935 1.0147935 1.1155849 :EIG00011: 1.1155849 1.1155849 1.1383631 1.1383631 1.1383631 :EIG00016: 1.4488323 1.4488323 1.9670235 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4021292 -2.4021292 -0.7339122 -0.7339122 -0.0984602 -0.0984602 -0.0984602 -0.0984602 0.5805742 0.5805742 0.9254592 0.9254592 0.9892095 0.9892095 0.9892095 0.9892095 1.0446200 1.0446200 1.1092412 1.1092412 1.1246832 1.1246832 1.1246832 1.1246832 1.1328163 1.1328163 1.1328163 1.1328163 1.1598775 1.1598775 1.4517551 1.4517551 1.4517551 1.4517551 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96012 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034426 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1255 5.2778 0.7187 4.9084 0.0000 0.0000 0.0000 0.2686 0.4635 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9626 -2.3727 5.1675 -0.4277 0.0158 -0.2645 0.0052 -0.2976 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: 0.1630 0.8093 0.1103 0.8834 0.7029 0.8713 4.9032 0.9913 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.332990773 :XSUM : SUM OF EIGENVALUES = -1.035535450 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6221547012 Phidc= 118.768629316 Eimp-TrlogGimp= -44.0870286977 Tr(Sigma*G)/2-Phidc= -69.1464746145 = 22.9576455522 sum_i Sigma_oo(i)*n(i)/2= 56.8474138981 *n/2= 59.5358810471 :EORB -5.08217259146 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314952139 Ry :2S 001: 2S -1688.501428770 Ry :2PP001: 2P* -1628.655382814 Ry :2P 001: 2P -1315.177636986 Ry :3S 001: 3S -428.239083979 Ry :3PP001: 3P* -401.151351586 Ry :3P 001: 3P -328.503322744 Ry :3DD001: 3D* -286.208323868 Ry :3D 001: 3D -271.660840480 Ry :4S 001: 4S -109.571453379 Ry :4PP001: 4P* -97.310249926 Ry :4P 001: 4P -78.163164986 Ry :4DD001: 4D* -58.821838817 Ry :4D 001: 4D -55.327856926 Ry :5S 001: 5S -23.576146968 Ry :5PP001: 5P* -18.745228929 Ry :5P 001: 5P -14.092535882 Ry :4FF001: 4F* -29.885157692 Ry :4F 001: 4F -28.957558540 Ry :5DD001: 5D* -7.046521904 Ry :5D 001: 5D -6.352761450 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867154 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.590262 0.000000 8705645.423715 8710131.013977 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9656442 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0330980 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99874 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9658019 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0341981 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013967 :DIS : CHARGE DISTANCE ( 0.0013967 for atom 1 spin 1) 0.0013967 :BIG check (qbig,qrms,qtot) 0.466D-03 0.988D-03 0.140D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.342063884474527E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37151 DISTAN 0.454D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.112D-02 % :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.797D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 115 :INFO : Bounds 0.124D+00 0.200D+00 0.268D+01 0.124D+00 :DIRM : MEMORY 8/8 RESCALE 7.968 RED 0.808 PRED 0.029 NEXT 0.037 :INFO : DMIXM and Projections 0.124D+00 0.374D-01 :DIRP : |BROYD|= 0.362D-04 |PRATT|= 0.194D-03 ANGLE= 128.6 DEGREES :DIRB : |BROYD|= 0.219D-03 |PRATT|= 0.141D-02 ANGLE= 153.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.124 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9657842 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0342158 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96513662 ------- Pu.scf0 -------- --------- :ITE392:392. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59022E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8823409E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8823409E-04 :DEN : DENSITY INTEGRAL = -21883.01340650 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76664 -2.76664 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76171 -2.76664 -0.99507 v5,v5c,v5x -3.76171 -2.76664 -0.99507 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4245 E(BOTTOM)= -2.706 E(TOP)= -2.143 5 6 211 LOCAL ORBITAL :E1_0001: E( 1)= -0.3755 E(BOTTOM)= -1.069 E(TOP)= 0.318 4 5 195 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0268 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 125 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 93 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: -2.4021197 -0.3100927 -0.3100927 -0.3100927 0.5805742 :EIG00006: 0.9326828 1.0148036 1.0148036 1.0148036 1.1155972 :EIG00011: 1.1155972 1.1155972 1.1383644 1.1383644 1.1383644 :EIG00016: 1.4488345 1.4488345 1.9670269 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4021197 -2.4021197 -0.7339043 -0.7339043 -0.0984540 -0.0984540 -0.0984540 -0.0984540 0.5805742 0.5805742 0.9254679 0.9254679 0.9892201 0.9892201 0.9892201 0.9892201 1.0446298 1.0446298 1.1092533 1.1092533 1.1246845 1.1246845 1.1246845 1.1246845 1.1328284 1.1328284 1.1328284 1.1328284 1.1598786 1.1598786 1.4517572 1.4517572 1.4517572 1.4517572 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96013 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034359 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1255 5.2779 0.7188 4.9083 0.0000 0.0000 0.0000 0.2686 0.4635 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9626 -2.3727 5.1675 -0.4277 0.0158 -0.2645 0.0052 -0.2976 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: 0.1630 0.8093 0.1104 0.8834 0.7029 0.8713 4.9031 0.9913 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.333103392 :XSUM : SUM OF EIGENVALUES = -1.035427661 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6221547012 Phidc= 118.768629316 Eimp-TrlogGimp= -44.0870286977 Tr(Sigma*G)/2-Phidc= -69.1464746145 = 22.9576455522 sum_i Sigma_oo(i)*n(i)/2= 56.8474138981 *n/2= 59.5358810471 :EORB -5.08217259146 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314936391 Ry :2S 001: 2S -1688.501411425 Ry :2PP001: 2P* -1628.655365858 Ry :2P 001: 2P -1315.177619647 Ry :3S 001: 3S -428.239064741 Ry :3PP001: 3P* -401.151332462 Ry :3P 001: 3P -328.503303478 Ry :3DD001: 3D* -286.208304762 Ry :3D 001: 3D -271.660821303 Ry :4S 001: 4S -109.571434323 Ry :4PP001: 4P* -97.310230877 Ry :4P 001: 4P -78.163145992 Ry :4DD001: 4D* -58.821819803 Ry :4D 001: 4D -55.327837918 Ry :5S 001: 5S -23.576128182 Ry :5PP001: 5P* -18.745210308 Ry :5P 001: 5P -14.092517821 Ry :4FF001: 4F* -29.885138487 Ry :4F 001: 4F -28.957539344 Ry :5DD001: 5D* -7.046504715 Ry :5D 001: 5D -6.352744555 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867153 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.587638 0.000000 8705645.424431 8710131.012069 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9656955 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0330301 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99873 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9657842 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0342158 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015340 :DIS : CHARGE DISTANCE ( 0.0015340 for atom 1 spin 1) 0.0015340 :BIG check (qbig,qrms,qtot) 0.511D-03 0.108D-02 0.153D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.529698940963256E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37151 DISTAN 0.472D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.122D-02 % :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.797D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 116 :INFO : Bounds 0.113D+00 0.200D+00 0.315D+01 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 7.965 RED 1.092 PRED 0.037 NEXT 0.032 :INFO : DMIXM and Projections 0.113D+00 0.318D-01 :DIRP : |BROYD|= 0.127D-03 |PRATT|= 0.184D-03 ANGLE= 45.5 DEGREES :DIRB : |BROYD|= 0.130D-02 |PRATT|= 0.141D-02 ANGLE= 31.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9658711 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0341289 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96513804 ------- Pu.scf0 -------- --------- :ITE393:393. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59023E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8824727E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8824727E-04 :DEN : DENSITY INTEGRAL = -21883.00514378 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76669 -2.76669 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76176 -2.76669 -0.99507 v5,v5c,v5x -3.76176 -2.76669 -0.99507 :VZERY:v0,v0c,v0x -0.82124 0.00000 -0.82124 v5,v5c,v5x -0.82124 0.00000 -0.82124 :VZERX:v0,v0c,v0x -0.82124 0.00000 -0.82124 v5,v5c,v5x -0.82124 0.00000 -0.82124 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4245 E(BOTTOM)= -2.706 E(TOP)= -2.143 5 6 215 LOCAL ORBITAL :E1_0001: E( 1)= -0.3756 E(BOTTOM)= -1.069 E(TOP)= 0.317 4 5 203 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0268 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 123 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 93 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: -2.4021691 -0.3101274 -0.3101274 -0.3101274 0.5805749 :EIG00006: 0.9326391 1.0147506 1.0147506 1.0147506 1.1155322 :EIG00011: 1.1155322 1.1155322 1.1383588 1.1383588 1.1383588 :EIG00016: 1.4488240 1.4488240 1.9670093 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4021691 -2.4021691 -0.7339446 -0.7339446 -0.0984858 -0.0984858 -0.0984858 -0.0984858 0.5805749 0.5805749 0.9254227 0.9254227 0.9891648 0.9891648 0.9891648 0.9891648 1.0445783 1.0445783 1.1091896 1.1091896 1.1246786 1.1246786 1.1246786 1.1246786 1.1327649 1.1327649 1.1327649 1.1327649 1.1598736 1.1598736 1.4517469 1.4517469 1.4517469 1.4517469 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96009 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034633 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1255 5.2778 0.7186 4.9087 0.0000 0.0000 0.0000 0.2686 0.4634 0.0000 0.0000 0.0000 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: 1.9626 -2.3727 5.1675 -0.4277 0.0158 -0.2645 0.0052 -0.2976 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: 0.1630 0.8093 0.1103 0.8834 0.7028 0.8713 4.9035 0.9913 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.332538262 :XSUM : SUM OF EIGENVALUES = -1.035964438 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6221547012 Phidc= 118.768629316 Eimp-TrlogGimp= -44.0870286977 Tr(Sigma*G)/2-Phidc= -69.1464746145 = 22.9576455522 sum_i Sigma_oo(i)*n(i)/2= 56.8474138981 *n/2= 59.5358810471 :EORB -5.08217259146 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.315014744 Ry :2S 001: 2S -1688.501500944 Ry :2PP001: 2P* -1628.655452712 Ry :2P 001: 2P -1315.177709124 Ry :3S 001: 3S -428.239166857 Ry :3PP001: 3P* -401.151433795 Ry :3P 001: 3P -328.503405827 Ry :3DD001: 3D* -286.208406026 Ry :3D 001: 3D -271.660923046 Ry :4S 001: 4S -109.571536161 Ry :4PP001: 4P* -97.310332657 Ry :4P 001: 4P -78.163247596 Ry :4DD001: 4D* -58.821921523 Ry :4D 001: 4D -55.327939649 Ry :5S 001: 5S -23.576229590 Ry :5PP001: 5P* -18.745310750 Ry :5P 001: 5P -14.092615006 Ry :4FF001: 4F* -29.885241401 Ry :4F 001: 4F -28.957642226 Ry :5DD001: 5D* -7.046596851 Ry :5D 001: 5D -6.352834988 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867159 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.613394 0.000000 8705645.417301 8710131.030695 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9654179 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0333050 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99872 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9658711 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0341289 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009518 :DIS : CHARGE DISTANCE ( 0.0009518 for atom 1 spin 1) 0.0009518 :BIG check (qbig,qrms,qtot) 0.317D-03 0.673D-03 0.952D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.617554812118636E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37152 DISTAN 0.377D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.776D-03 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.773D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 117 :INFO : Bounds 0.177D+00 0.200D+00 0.188D+01 0.177D+00 :DIRM : MEMORY 8/8 RESCALE 7.733 RED 0.640 PRED 0.032 NEXT 0.053 :INFO : DMIXM and Projections 0.177D+00 0.532D-01 :DIRP : |BROYD|= 0.539D-04 |PRATT|= 0.224D-03 ANGLE= 110.5 DEGREES :DIRB : |BROYD|= 0.580D-03 |PRATT|= 0.141D-02 ANGLE= 139.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.177 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9658367 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0341633 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.96511465 ------- Pu.scf0 -------- --------- :ITE394:394. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59023E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8824719E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8824719E-04 :DEN : DENSITY INTEGRAL = -21883.00860367 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76667 -2.76667 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76174 -2.76667 -0.99507 v5,v5c,v5x -3.76174 -2.76667 -0.99507 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4245 E(BOTTOM)= -2.706 E(TOP)= -2.143 5 6 216 LOCAL ORBITAL :E1_0001: E( 1)= -0.3755 E(BOTTOM)= -1.069 E(TOP)= 0.317 4 5 206 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0268 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 124 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 94 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: -2.4021492 -0.3101137 -0.3101137 -0.3101137 0.5805742 :EIG00006: 0.9326568 1.0147722 1.0147722 1.0147722 1.1155588 :EIG00011: 1.1155588 1.1155588 1.1383606 1.1383606 1.1383606 :EIG00016: 1.4488278 1.4488278 1.9670163 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4021492 -2.4021492 -0.7339285 -0.7339285 -0.0984732 -0.0984732 -0.0984732 -0.0984732 0.5805742 0.5805742 0.9254411 0.9254411 0.9891873 0.9891873 0.9891873 0.9891873 1.0445992 1.0445992 1.1092157 1.1092157 1.1246805 1.1246805 1.1246805 1.1246805 1.1327909 1.1327909 1.1327909 1.1327909 1.1598752 1.1598752 1.4517506 1.4517506 1.4517506 1.4517506 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95994 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.033988 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1256 5.2778 0.7184 4.9084 0.0000 0.0000 0.0000 0.2685 0.4631 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9626 -2.3727 5.1674 -0.4277 0.0158 -0.2645 0.0052 -0.2976 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: 0.1630 0.8093 0.1104 0.8833 0.7026 0.8711 4.9032 0.9908 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.330295067 :XSUM : SUM OF EIGENVALUES = -1.008480125 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6959643713 Phidc= 118.502550515 Eimp-TrlogGimp= -44.1282386924 Tr(Sigma*G)/2-Phidc= -68.8065861438 = 22.9716984763 sum_i Sigma_oo(i)*n(i)/2= 56.9109025411 *n/2= 59.4388637836 :EORB -5.05719124744 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314982646 Ry :2S 001: 2S -1688.501463537 Ry :2PP001: 2P* -1628.655416554 Ry :2P 001: 2P -1315.177671737 Ry :3S 001: 3S -428.239123719 Ry :3PP001: 3P* -401.151391014 Ry :3P 001: 3P -328.503362589 Ry :3DD001: 3D* -286.208363259 Ry :3D 001: 3D -271.660880064 Ry :4S 001: 4S -109.571493234 Ry :4PP001: 4P* -97.310289756 Ry :4P 001: 4P -78.163204793 Ry :4DD001: 4D* -58.821878661 Ry :4D 001: 4D -55.327896788 Ry :5S 001: 5S -23.576187027 Ry :5PP001: 5P* -18.745268636 Ry :5P 001: 5P -14.092574396 Ry :4FF001: 4F* -29.885197994 Ry :4F 001: 4F -28.957598837 Ry :5DD001: 5D* -7.046558505 Ry :5D 001: 5D -6.352797403 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867157 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.667794 0.000000 8705645.420420 8710131.088214 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9658265 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0326599 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99849 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9658367 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0341633 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017497 :DIS : CHARGE DISTANCE ( 0.0017497 for atom 1 spin 1) 0.0017497 :BIG check (qbig,qrms,qtot) 0.583D-03 0.124D-02 0.175D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.566866031541102E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37151 DISTAN 0.634D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.138D-02 % :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.778D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 118 :INFO : Bounds 0.100D+00 0.200D+00 0.338D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 7.781 RED 1.772 PRED 0.053 NEXT 0.030 :INFO : DMIXM and Projections 0.100D+00 0.296D-01 :DIRP : |BROYD|= 0.359D-04 |PRATT|= 0.213D-03 ANGLE= 74.7 DEGREES :DIRB : |BROYD|= 0.209D-03 |PRATT|= 0.141D-02 ANGLE= 44.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9658462 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0341538 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.94261205 ------- Pu.scf0 -------- --------- :ITE395:395. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59023E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8823874E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8823874E-04 :DEN : DENSITY INTEGRAL = -21883.00746488 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76667 -2.76667 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76174 -2.76667 -0.99507 v5,v5c,v5x -3.76174 -2.76667 -0.99507 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4245 E(BOTTOM)= -2.706 E(TOP)= -2.143 5 6 213 LOCAL ORBITAL :E1_0001: E( 1)= -0.3755 E(BOTTOM)= -1.069 E(TOP)= 0.317 4 5 198 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0268 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 121 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 93 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: -2.4021553 -0.3101177 -0.3101177 -0.3101177 0.5805746 :EIG00006: 0.9326512 1.0147655 1.0147655 1.0147655 1.1155505 :EIG00011: 1.1155505 1.1155505 1.1383602 1.1383602 1.1383602 :EIG00016: 1.4488269 1.4488269 1.9670141 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4021553 -2.4021553 -0.7339333 -0.7339333 -0.0984769 -0.0984769 -0.0984769 -0.0984769 0.5805746 0.5805746 0.9254353 0.9254353 0.9891803 0.9891803 0.9891803 0.9891803 1.0445928 1.0445928 1.1092075 1.1092075 1.1246800 1.1246800 1.1246800 1.1246800 1.1327828 1.1327828 1.1327828 1.1327828 1.1598748 1.1598748 1.4517497 1.4517497 1.4517497 1.4517497 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95994 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034365 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1256 5.2779 0.7184 4.9087 0.0000 0.0000 0.0000 0.2685 0.4631 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9626 -2.3727 5.1675 -0.4277 0.0158 -0.2645 0.0052 -0.2976 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: 0.1630 0.8093 0.1104 0.8833 0.7025 0.8711 4.9035 0.9908 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.330231428 :XSUM : SUM OF EIGENVALUES = -1.008551665 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6959643713 Phidc= 118.502550515 Eimp-TrlogGimp= -44.1282386924 Tr(Sigma*G)/2-Phidc= -68.8065861438 = 22.9716984763 sum_i Sigma_oo(i)*n(i)/2= 56.9109025411 *n/2= 59.4388637836 :EORB -5.05719124744 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314993055 Ry :2S 001: 2S -1688.501475944 Ry :2PP001: 2P* -1628.655428499 Ry :2P 001: 2P -1315.177684137 Ry :3S 001: 3S -428.239138183 Ry :3PP001: 3P* -401.151405350 Ry :3P 001: 3P -328.503377085 Ry :3DD001: 3D* -286.208377597 Ry :3D 001: 3D -271.660894477 Ry :4S 001: 4S -109.571507537 Ry :4PP001: 4P* -97.310304050 Ry :4P 001: 4P -78.163219028 Ry :4DD001: 4D* -58.821892921 Ry :4D 001: 4D -55.327911040 Ry :5S 001: 5S -23.576200963 Ry :5PP001: 5P* -18.745282397 Ry :5P 001: 5P -14.092587577 Ry :4FF001: 4F* -29.885212452 Ry :4F 001: 4F -28.957613285 Ry :5DD001: 5D* -7.046570862 Ry :5D 001: 5D -6.352809485 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867158 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.660604 0.000000 8705645.419497 8710131.080102 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9657795 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0330362 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99882 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9658462 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0341538 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013968 :DIS : CHARGE DISTANCE ( 0.0013968 for atom 1 spin 1) 0.0013968 :BIG check (qbig,qrms,qtot) 0.466D-03 0.988D-03 0.140D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.987862019246664E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37152 DISTAN 0.418D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.110D-02 % :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.768D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 119 :INFO : Bounds 0.125D+00 0.200D+00 0.308D+01 0.125D+00 :DIRM : MEMORY 8/8 RESCALE 7.678 RED 0.799 PRED 0.030 NEXT 0.032 :INFO : DMIXM and Projections 0.125D+00 0.325D-01 :DIRP : |BROYD|= 0.412D-04 |PRATT|= 0.174D-03 ANGLE= 78.4 DEGREES :DIRB : |BROYD|= 0.203D-03 |PRATT|= 0.141D-02 ANGLE= 143.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.125 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9658316 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0341684 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.94260449 ------- Pu.scf0 -------- --------- :ITE396:396. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59023E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8824470E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8824470E-04 :DEN : DENSITY INTEGRAL = -21883.00875723 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76667 -2.76667 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76173 -2.76667 -0.99507 v5,v5c,v5x -3.76173 -2.76667 -0.99507 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4245 E(BOTTOM)= -2.706 E(TOP)= -2.143 5 6 214 LOCAL ORBITAL :E1_0001: E( 1)= -0.3755 E(BOTTOM)= -1.069 E(TOP)= 0.317 4 5 197 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0268 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 124 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 94 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: -2.4021478 -0.3101126 -0.3101126 -0.3101126 0.5805739 :EIG00006: 0.9326579 1.0147735 1.0147735 1.0147735 1.1155604 :EIG00011: 1.1155604 1.1155604 1.1383607 1.1383607 1.1383607 :EIG00016: 1.4488281 1.4488281 1.9670165 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4021478 -2.4021478 -0.7339273 -0.7339273 -0.0984723 -0.0984723 -0.0984723 -0.0984723 0.5805739 0.5805739 0.9254421 0.9254421 0.9891887 0.9891887 0.9891887 0.9891887 1.0446005 1.0446005 1.1092172 1.1092172 1.1246806 1.1246806 1.1246806 1.1246806 1.1327924 1.1327924 1.1327924 1.1327924 1.1598752 1.1598752 1.4517509 1.4517509 1.4517509 1.4517509 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95994 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034060 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1256 5.2779 0.7184 4.9083 0.0000 0.0000 0.0000 0.2685 0.4631 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9626 -2.3727 5.1676 -0.4277 0.0158 -0.2645 0.0052 -0.2976 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: 0.1630 0.8093 0.1104 0.8833 0.7026 0.8711 4.9031 0.9908 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.330315035 :XSUM : SUM OF EIGENVALUES = -1.008461598 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6959643713 Phidc= 118.502550515 Eimp-TrlogGimp= -44.1282386924 Tr(Sigma*G)/2-Phidc= -68.8065861438 = 22.9716984763 sum_i Sigma_oo(i)*n(i)/2= 56.9109025411 *n/2= 59.4388637836 :EORB -5.05719124744 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.314980520 Ry :2S 001: 2S -1688.501461733 Ry :2PP001: 2P* -1628.655414689 Ry :2P 001: 2P -1315.177669932 Ry :3S 001: 3S -428.239122059 Ry :3PP001: 3P* -401.151389344 Ry :3P 001: 3P -328.503360927 Ry :3DD001: 3D* -286.208361603 Ry :3D 001: 3D -271.660878412 Ry :4S 001: 4S -109.571491509 Ry :4PP001: 4P* -97.310288031 Ry :4P 001: 4P -78.163203056 Ry :4DD001: 4D* -58.821876930 Ry :4D 001: 4D -55.327895053 Ry :5S 001: 5S -23.576185202 Ry :5PP001: 5P* -18.745266795 Ry :5P 001: 5P -14.092572508 Ry :4FF001: 4F* -29.885196278 Ry :4F 001: 4F -28.957597118 Ry :5DD001: 5D* -7.046556598 Ry :5D 001: 5D -6.352795492 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867156 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.670030 0.000000 8705645.420349 8710131.090379 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9658282 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0327320 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99856 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9658316 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0341684 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017565 :DIS : CHARGE DISTANCE ( 0.0017565 for atom 1 spin 1) 0.0017565 :BIG check (qbig,qrms,qtot) 0.586D-03 0.124D-02 0.176D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.672829580772871E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37151 DISTAN 0.568D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.138D-02 % :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.756D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 120 :INFO : Bounds 0.100D+00 0.200D+00 0.277D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 7.556 RED 1.248 PRED 0.032 NEXT 0.036 :INFO : DMIXM and Projections 0.100D+00 0.361D-01 :DIRP : |BROYD|= 0.124D-03 |PRATT|= 0.186D-03 ANGLE= 72.1 DEGREES :DIRB : |BROYD|= 0.115D-02 |PRATT|= 0.141D-02 ANGLE= 36.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9659003 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0340997 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.94260778 ------- Pu.scf0 -------- --------- :ITE397:397. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59024E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8823087E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8823087E-04 :DEN : DENSITY INTEGRAL = -21883.00186492 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76671 -2.76671 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76178 -2.76671 -0.99507 v5,v5c,v5x -3.76178 -2.76671 -0.99507 :VZERY:v0,v0c,v0x -0.82124 0.00000 -0.82124 v5,v5c,v5x -0.82124 0.00000 -0.82124 :VZERX:v0,v0c,v0x -0.82124 0.00000 -0.82124 v5,v5c,v5x -0.82124 0.00000 -0.82124 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4245 E(BOTTOM)= -2.706 E(TOP)= -2.143 5 6 211 LOCAL ORBITAL :E1_0001: E( 1)= -0.3756 E(BOTTOM)= -1.069 E(TOP)= 0.317 4 5 197 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0268 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 119 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 92 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: -2.4021871 -0.3101396 -0.3101396 -0.3101396 0.5805761 :EIG00006: 0.9326226 1.0147309 1.0147309 1.0147309 1.1155076 :EIG00011: 1.1155076 1.1155076 1.1383574 1.1383574 1.1383574 :EIG00016: 1.4488211 1.4488211 1.9670028 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4021871 -2.4021871 -0.7339590 -0.7339590 -0.0984969 -0.0984969 -0.0984969 -0.0984969 0.5805761 0.5805761 0.9254057 0.9254057 0.9891441 0.9891441 0.9891441 0.9891441 1.0445592 1.0445592 1.1091656 1.1091656 1.1246770 1.1246770 1.1246770 1.1246770 1.1327410 1.1327410 1.1327410 1.1327410 1.1598723 1.1598723 1.4517441 1.4517441 1.4517441 1.4517441 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95991 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034270 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1256 5.2779 0.7183 4.9086 0.0000 0.0000 0.0000 0.2685 0.4631 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9626 -2.3727 5.1676 -0.4278 0.0158 -0.2645 0.0052 -0.2976 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: 0.1630 0.8093 0.1103 0.8832 0.7025 0.8711 4.9034 0.9908 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.329873005 :XSUM : SUM OF EIGENVALUES = -1.008876423 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6959643713 Phidc= 118.502550515 Eimp-TrlogGimp= -44.1282386924 Tr(Sigma*G)/2-Phidc= -68.8065861438 = 22.9716984763 sum_i Sigma_oo(i)*n(i)/2= 56.9109025411 *n/2= 59.4388637836 :EORB -5.05719124744 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.315044773 Ry :2S 001: 2S -1688.501536479 Ry :2PP001: 2P* -1628.655486961 Ry :2P 001: 2P -1315.177744639 Ry :3S 001: 3S -428.239208201 Ry :3PP001: 3P* -401.151474779 Ry :3P 001: 3P -328.503447266 Ry :3DD001: 3D* -286.208447003 Ry :3D 001: 3D -271.660964240 Ry :4S 001: 4S -109.571577122 Ry :4PP001: 4P* -97.310373593 Ry :4P 001: 4P -78.163288389 Ry :4DD001: 4D* -58.821962381 Ry :4D 001: 4D -55.327980494 Ry :5S 001: 5S -23.576269840 Ry :5PP001: 5P* -18.745350533 Ry :5P 001: 5P -14.092653234 Ry :4FF001: 4F* -29.885282822 Ry :4F 001: 4F -28.957683624 Ry :5DD001: 5D* -7.046632806 Ry :5D 001: 5D -6.352870179 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867162 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.689630 0.000000 8705645.414205 8710131.103836 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9655862 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0329418 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99853 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9659003 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0340997 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012892 :DIS : CHARGE DISTANCE ( 0.0012892 for atom 1 spin 1) 0.0012892 :BIG check (qbig,qrms,qtot) 0.430D-03 0.912D-03 0.129D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.253470423556284E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37154 DISTAN 0.535D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.102D-02 % :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.735D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 121 :INFO : Bounds 0.134D+00 0.200D+00 0.276D+01 0.134D+00 :DIRM : MEMORY 8/8 RESCALE 7.350 RED 0.748 PRED 0.036 NEXT 0.036 :INFO : DMIXM and Projections 0.134D+00 0.362D-01 :DIRP : |BROYD|= 0.145D-03 |PRATT|= 0.228D-03 ANGLE= 112.7 DEGREES :DIRB : |BROYD|= 0.780D-03 |PRATT|= 0.141D-02 ANGLE= 126.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.134 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9658780 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0341220 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.94258600 ------- Pu.scf0 -------- --------- :ITE398:398. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59023E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8825797E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8825797E-04 :DEN : DENSITY INTEGRAL = -21883.00522619 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76669 -2.76669 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76176 -2.76669 -0.99507 v5,v5c,v5x -3.76176 -2.76669 -0.99507 :VZERY:v0,v0c,v0x -0.82124 0.00000 -0.82124 v5,v5c,v5x -0.82124 0.00000 -0.82124 :VZERX:v0,v0c,v0x -0.82124 0.00000 -0.82124 v5,v5c,v5x -0.82124 0.00000 -0.82124 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4245 E(BOTTOM)= -2.706 E(TOP)= -2.143 5 6 216 LOCAL ORBITAL :E1_0001: E( 1)= -0.3756 E(BOTTOM)= -1.069 E(TOP)= 0.317 4 5 198 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0268 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 120 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 95 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: -2.4021707 -0.3101291 -0.3101291 -0.3101291 0.5805741 :EIG00006: 0.9326384 1.0147496 1.0147496 1.0147496 1.1155313 :EIG00011: 1.1155313 1.1155313 1.1383577 1.1383577 1.1383577 :EIG00016: 1.4488226 1.4488226 1.9670090 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4021707 -2.4021707 -0.7339463 -0.7339463 -0.0984875 -0.0984875 -0.0984874 -0.0984874 0.5805741 0.5805741 0.9254220 0.9254220 0.9891638 0.9891638 0.9891638 0.9891638 1.0445772 1.0445772 1.1091888 1.1091888 1.1246774 1.1246774 1.1246774 1.1246774 1.1327641 1.1327641 1.1327641 1.1327641 1.1598724 1.1598724 1.4517455 1.4517455 1.4517455 1.4517455 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95993 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034405 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1256 5.2779 0.7183 4.9087 0.0000 0.0000 0.0000 0.2685 0.4631 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9626 -2.3727 5.1675 -0.4277 0.0158 -0.2645 0.0052 -0.2976 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: 0.1630 0.8093 0.1104 0.8832 0.7025 0.8711 4.9035 0.9908 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.330050940 :XSUM : SUM OF EIGENVALUES = -1.008722204 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6959643713 Phidc= 118.502550515 Eimp-TrlogGimp= -44.1282386924 Tr(Sigma*G)/2-Phidc= -68.8065861438 = 22.9716984763 sum_i Sigma_oo(i)*n(i)/2= 56.9109025411 *n/2= 59.4388637836 :EORB -5.05719124744 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.315016861 Ry :2S 001: 2S -1688.501500850 Ry :2PP001: 2P* -1628.655453099 Ry :2P 001: 2P -1315.177709041 Ry :3S 001: 3S -428.239164954 Ry :3PP001: 3P* -401.151432009 Ry :3P 001: 3P -328.503403900 Ry :3DD001: 3D* -286.208404203 Ry :3D 001: 3D -271.660921159 Ry :4S 001: 4S -109.571534379 Ry :4PP001: 4P* -97.310330884 Ry :4P 001: 4P -78.163245863 Ry :4DD001: 4D* -58.821919762 Ry :4D 001: 4D -55.327937891 Ry :5S 001: 5S -23.576227968 Ry :5PP001: 5P* -18.745309257 Ry :5P 001: 5P -14.092613925 Ry :4FF001: 4F* -29.885239469 Ry :4F 001: 4F -28.957640302 Ry :5DD001: 5D* -7.046596259 Ry :5D 001: 5D -6.352834556 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867159 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.676893 0.000000 8705645.418598 8710131.095491 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9657054 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0330762 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99878 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9658780 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0341220 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013043 :DIS : CHARGE DISTANCE ( 0.0013043 for atom 1 spin 1) 0.0013043 :BIG check (qbig,qrms,qtot) 0.435D-03 0.922D-03 0.130D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.805098222643417E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37150 DISTAN 0.398D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.103D-02 % :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.741D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 122 :INFO : Bounds 0.134D+00 0.200D+00 0.121D+01 0.134D+00 :DIRM : MEMORY 8/8 RESCALE 7.413 RED 0.997 PRED 0.036 NEXT 0.083 :INFO : DMIXM and Projections 0.134D+00 0.826D-01 :DIRP : |BROYD|= 0.324D-03 |PRATT|= 0.172D-03 ANGLE= 70.6 DEGREES :DIRB : |BROYD|= 0.251D-02 |PRATT|= 0.141D-02 ANGLE= 31.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.134 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9660730 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0339270 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.94259970 ------- Pu.scf0 -------- --------- :ITE399:399. ITERATION --------- :NATO : 1 INDEPENDENT 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: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8831195E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8831195E-04 :DEN : DENSITY INTEGRAL = -21882.98811043 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76680 -2.76680 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76186 -2.76680 -0.99506 v5,v5c,v5x -3.76186 -2.76680 -0.99506 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4246 E(BOTTOM)= -2.706 E(TOP)= -2.144 5 6 209 LOCAL ORBITAL :E1_0001: E( 1)= -0.3756 E(BOTTOM)= -1.069 E(TOP)= 0.317 4 5 197 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0266 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 128 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 92 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: -2.4022759 -0.3102037 -0.3102037 -0.3102037 0.5805750 :EIG00006: 0.9325463 1.0146376 1.0146376 1.0146376 1.1153949 :EIG00011: 1.1153949 1.1153949 1.1383449 1.1383449 1.1383449 :EIG00016: 1.4487991 1.4487991 1.9669722 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4022759 -2.4022759 -0.7340327 -0.7340327 -0.0985561 -0.0985561 -0.0985561 -0.0985561 0.5805750 0.5805750 0.9253269 0.9253269 0.9890472 0.9890472 0.9890472 0.9890472 1.0444685 1.0444685 1.1090552 1.1090552 1.1246638 1.1246638 1.1246638 1.1246638 1.1326308 1.1326308 1.1326308 1.1326308 1.1598607 1.1598607 1.4517223 1.4517223 1.4517223 1.4517223 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95985 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034959 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1256 5.2779 0.7181 4.9095 0.0000 0.0000 0.0000 0.2684 0.4629 0.0000 0.0000 0.0000 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: 1.9626 -2.3728 5.1676 -0.4278 0.0158 -0.2646 0.0052 -0.2977 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: 0.1630 0.8093 0.1103 0.8832 0.7023 0.8711 4.9043 0.9907 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.328862096 :XSUM : SUM OF EIGENVALUES = -1.009863949 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6959643713 Phidc= 118.502550515 Eimp-TrlogGimp= -44.1282386924 Tr(Sigma*G)/2-Phidc= -68.8065861438 = 22.9716984763 sum_i Sigma_oo(i)*n(i)/2= 56.9109025411 *n/2= 59.4388637836 :EORB -5.05719124744 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.315184659 Ry :2S 001: 2S -1688.501688424 Ry :2PP001: 2P* -1628.655635890 Ry :2P 001: 2P -1315.177896543 Ry :3S 001: 3S -428.239375657 Ry :3PP001: 3P* -401.151641290 Ry :3P 001: 3P -328.503615013 Ry :3DD001: 3D* -286.208613298 Ry :3D 001: 3D -271.661131133 Ry :4S 001: 4S -109.571744120 Ry :4PP001: 4P* -97.310540528 Ry :4P 001: 4P -78.163455106 Ry :4DD001: 4D* -58.822129223 Ry :4D 001: 4D -55.328147353 Ry :5S 001: 5S -23.576436588 Ry :5PP001: 5P* -18.745516050 Ry :5P 001: 5P -14.092814532 Ry :4FF001: 4F* -29.885451172 Ry :4F 001: 4F -28.957851936 Ry :5DD001: 5D* -7.046787090 Ry :5D 001: 5D -6.353022079 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867173 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.729478 0.000000 8705645.406637 8710131.136116 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9651005 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99873 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9660730 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0339270 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002186 :DIS : CHARGE DISTANCE ( 0.0002186 for atom 1 spin 1) 0.0002186 :BIG check (qbig,qrms,qtot) 0.729D-04 0.155D-03 0.219D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.138032168733220E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37149 DISTAN 0.316D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.233D-03 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.661D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 123 :INFO : Bounds 0.269D+00 0.200D+00 0.288D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 6.615 RED 0.241 PRED 0.083 NEXT 0.347 :INFO : DMIXM and Projections 0.200D+00 0.347D+00 :DIRP : |BROYD|= 0.226D-03 |PRATT|= 0.181D-03 ANGLE= 102.6 DEGREES :DIRB : |BROYD|= 0.827D-03 |PRATT|= 0.504D-03 ANGLE= 81.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9660729 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0339271 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.94253512 ------- Pu.scf0 -------- --------- :ITE400:400. ITERATION --------- :NATO : 1 INDEPENDENT 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: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8837362E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8837362E-04 :DEN : DENSITY INTEGRAL = -21882.99049214 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76679 -2.76679 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76184 -2.76679 -0.99505 v5,v5c,v5x -3.76184 -2.76679 -0.99505 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4246 E(BOTTOM)= -2.706 E(TOP)= -2.144 5 6 212 LOCAL ORBITAL :E1_0001: E( 1)= -0.3756 E(BOTTOM)= -1.069 E(TOP)= 0.317 4 5 200 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0267 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 131 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 93 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: -2.4022675 -0.3101992 -0.3101992 -0.3101992 0.5805734 :EIG00006: 0.9325553 1.0146483 1.0146483 1.0146483 1.1154096 :EIG00011: 1.1154096 1.1154096 1.1383441 1.1383441 1.1383441 :EIG00016: 1.4487986 1.4487986 1.9669759 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4022675 -2.4022675 -0.7340268 -0.7340268 -0.0985523 -0.0985523 -0.0985523 -0.0985523 0.5805734 0.5805734 0.9253363 0.9253363 0.9890586 0.9890586 0.9890586 0.9890586 1.0444787 1.0444787 1.1090695 1.1090695 1.1246630 1.1246630 1.1246630 1.1246630 1.1326450 1.1326450 1.1326450 1.1326450 1.1598598 1.1598598 1.4517219 1.4517219 1.4517219 1.4517219 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95979 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.035952 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1255 5.2778 0.7174 4.9114 0.0000 0.0000 0.0000 0.2681 0.4626 0.0000 0.0000 0.0000 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: 1.9626 -2.3728 5.1677 -0.4278 0.0158 -0.2646 0.0052 -0.2977 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: 0.1629 0.8093 0.1102 0.8834 0.7016 0.8712 4.9062 0.9910 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.330570675 :XSUM : SUM OF EIGENVALUES = -1.013371167 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6735338809 Phidc= 118.599822148 Eimp-TrlogGimp= -44.1889000528 Tr(Sigma*G)/2-Phidc= -68.9262882676 = 22.9673885234 sum_i Sigma_oo(i)*n(i)/2= 56.898755651 *n/2= 59.4764924996 :EORB -5.06598919204 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.315167771 Ry :2S 001: 2S -1688.501663787 Ry :2PP001: 2P* -1628.655612990 Ry :2P 001: 2P -1315.177871935 Ry :3S 001: 3S -428.239343829 Ry :3PP001: 3P* -401.151609918 Ry :3P 001: 3P -328.503583070 Ry :3DD001: 3D* -286.208581861 Ry :3D 001: 3D -271.661099432 Ry :4S 001: 4S -109.571712678 Ry :4PP001: 4P* -97.310509122 Ry :4P 001: 4P -78.163423872 Ry :4DD001: 4D* -58.822097901 Ry :4D 001: 4D -55.328116049 Ry :5S 001: 5S -23.576406432 Ry :5PP001: 5P* -18.745486499 Ry :5P 001: 5P -14.092786961 Ry :4FF001: 4F* -29.885419186 Ry :4F 001: 4F -28.957819980 Ry :5DD001: 5D* -7.046762098 Ry :5D 001: 5D -6.352997943 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867170 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.591470 0.000000 8705645.410561 8710131.002031 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9640759 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0346238 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99870 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9660729 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0339271 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010760 :DIS : CHARGE DISTANCE ( 0.0010760 for atom 1 spin 1) 0.0010760 :BIG check (qbig,qrms,qtot) 0.359D-03 0.761D-03 0.108D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.345796801797735E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37144 DISTAN 0.454D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.863D-03 % :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.653D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 124 :INFO : Bounds 0.100D+00 0.200D+00 0.216D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 6.534 RED 3.504 PRED 0.347 NEXT 0.046 :INFO : DMIXM and Projections 0.100D+00 0.462D-01 :DIRP : |BROYD|= 0.220D-03 |PRATT|= 0.128D-03 ANGLE= 20.6 DEGREES :DIRB : |BROYD|= 0.124D-02 |PRATT|= 0.881D-03 ANGLE= 24.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9659651 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0340349 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.94972300 ------- Pu.scf0 -------- --------- :ITE401:401. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59024E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8832515E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8832515E-04 :DEN : DENSITY INTEGRAL = -21882.99916841 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76673 -2.76673 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76179 -2.76673 -0.99506 v5,v5c,v5x -3.76179 -2.76673 -0.99506 :VZERY:v0,v0c,v0x -0.82124 0.00000 -0.82124 v5,v5c,v5x -0.82124 0.00000 -0.82124 :VZERX:v0,v0c,v0x -0.82124 0.00000 -0.82124 v5,v5c,v5x -0.82124 0.00000 -0.82124 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4246 E(BOTTOM)= -2.706 E(TOP)= -2.143 5 6 216 LOCAL ORBITAL :E1_0001: E( 1)= -0.3756 E(BOTTOM)= -1.069 E(TOP)= 0.317 4 5 203 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0267 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 124 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 94 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: -2.4022115 -0.3101590 -0.3101590 -0.3101590 0.5805733 :EIG00006: 0.9326038 1.0147072 1.0147072 1.0147072 1.1154808 :EIG00011: 1.1154808 1.1154808 1.1383515 1.1383515 1.1383515 :EIG00016: 1.4488119 1.4488119 1.9669953 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4022115 -2.4022115 -0.7339806 -0.7339806 -0.0985152 -0.0985152 -0.0985152 -0.0985152 0.5805733 0.5805733 0.9253864 0.9253864 0.9891198 0.9891198 0.9891198 0.9891198 1.0445359 1.0445359 1.1091393 1.1091393 1.1246709 1.1246709 1.1246709 1.1246709 1.1327146 1.1327146 1.1327146 1.1327146 1.1598667 1.1598667 1.4517349 1.4517349 1.4517349 1.4517349 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.95983 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.035664 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1255 5.2778 0.7175 4.9110 0.0000 0.0000 0.0000 0.2681 0.4627 0.0000 0.0000 0.0000 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: 1.9626 -2.3728 5.1676 -0.4278 0.0158 -0.2645 0.0052 -0.2976 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: 0.1629 0.8093 0.1102 0.8834 0.7017 0.8712 4.9058 0.9910 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.331195927 :XSUM : SUM OF EIGENVALUES = -1.012780711 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6735338809 Phidc= 118.599822148 Eimp-TrlogGimp= -44.1889000528 Tr(Sigma*G)/2-Phidc= -68.9262882676 = 22.9673885234 sum_i Sigma_oo(i)*n(i)/2= 56.898755651 *n/2= 59.4764924996 :EORB -5.06598919204 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.315081983 Ry :2S 001: 2S -1688.501569293 Ry :2PP001: 2P* -1628.655520654 Ry :2P 001: 2P -1315.177777472 Ry :3S 001: 3S -428.239238348 Ry :3PP001: 3P* -401.151505117 Ry :3P 001: 3P -328.503477363 Ry :3DD001: 3D* -286.208477199 Ry :3D 001: 3D -271.660994342 Ry :4S 001: 4S -109.571607140 Ry :4PP001: 4P* -97.310403633 Ry :4P 001: 4P -78.163318465 Ry :4DD001: 4D* -58.821992412 Ry :4D 001: 4D -55.328010528 Ry :5S 001: 5S -23.576300393 Ry :5PP001: 5P* -18.745381245 Ry :5P 001: 5P -14.092684397 Ry :4FF001: 4F* -29.885312655 Ry :4F 001: 4F -28.957713465 Ry :5DD001: 5D* -7.046664067 Ry :5D 001: 5D -6.352901452 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867164 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.562343 0.000000 8705645.417317 8710130.979660 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9644109 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0343355 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99875 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9659651 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0340349 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005116 :DIS : CHARGE DISTANCE ( 0.0005116 for atom 1 spin 1) 0.0005116 :BIG check (qbig,qrms,qtot) 0.171D-03 0.362D-03 0.512D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.123031897859806E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37146 DISTAN 0.314D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.421D-03 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.631D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 125 :INFO : Bounds 0.200D+00 0.200D+00 0.105D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 6.307 RED 0.492 PRED 0.046 NEXT 0.095 :INFO : DMIXM and Projections 0.200D+00 0.950D-01 :DIRP : |BROYD|= 0.281D-04 |PRATT|= 0.172D-03 ANGLE= 80.2 DEGREES :DIRB : |BROYD|= 0.616D-04 |PRATT|= 0.866D-03 ANGLE= 55.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9659651 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0340349 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.94976437 ------- Pu.scf0 -------- --------- :ITE402:402. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59024E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8833162E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8833162E-04 :DEN : DENSITY INTEGRAL = -21882.99918458 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76673 -2.76673 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76179 -2.76673 -0.99506 v5,v5c,v5x -3.76179 -2.76673 -0.99506 :VZERY:v0,v0c,v0x -0.82124 0.00000 -0.82124 v5,v5c,v5x -0.82124 0.00000 -0.82124 :VZERX:v0,v0c,v0x -0.82124 0.00000 -0.82124 v5,v5c,v5x -0.82124 0.00000 -0.82124 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4246 E(BOTTOM)= -2.706 E(TOP)= -2.143 5 6 216 LOCAL ORBITAL :E1_0001: E( 1)= -0.3756 E(BOTTOM)= -1.069 E(TOP)= 0.317 4 5 203 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0267 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 124 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 91 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: -2.4022113 -0.3101591 -0.3101591 -0.3101591 0.5805729 :EIG00006: 0.9326041 1.0147074 1.0147074 1.0147074 1.1154813 :EIG00011: 1.1154813 1.1154813 1.1383512 1.1383512 1.1383512 :EIG00016: 1.4488115 1.4488115 1.9669951 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4022113 -2.4022113 -0.7339805 -0.7339805 -0.0985153 -0.0985153 -0.0985153 -0.0985153 0.5805729 0.5805729 0.9253867 0.9253867 0.9891201 0.9891201 0.9891201 0.9891201 1.0445362 1.0445362 1.1091397 1.1091397 1.1246706 1.1246706 1.1246706 1.1246706 1.1327150 1.1327150 1.1327150 1.1327150 1.1598664 1.1598664 1.4517346 1.4517346 1.4517346 1.4517346 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96020 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.033666 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1256 5.2780 0.7191 4.9072 0.0000 0.0000 0.0000 0.2686 0.4638 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9626 -2.3728 5.1676 -0.4278 0.0158 -0.2645 0.0052 -0.2976 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: 0.1630 0.8094 0.1104 0.8835 0.7033 0.8714 4.9020 0.9911 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.331273817 :XSUM : SUM OF EIGENVALUES = -1.029212356 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6454669516 Phidc= 118.326364649 Eimp-TrlogGimp= -43.750970483 Tr(Sigma*G)/2-Phidc= -68.6808976978 = 22.9616186975 sum_i Sigma_oo(i)*n(i)/2= 56.8711233598 *n/2= 59.3244494772 :EORB -5.04795331624 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.315083314 Ry :2S 001: 2S -1688.501570115 Ry :2PP001: 2P* -1628.655521600 Ry :2P 001: 2P -1315.177778295 Ry :3S 001: 3S -428.239238466 Ry :3PP001: 3P* -401.151505287 Ry :3P 001: 3P -328.503477445 Ry :3DD001: 3D* -286.208477379 Ry :3D 001: 3D -271.660994489 Ry :4S 001: 4S -109.571606840 Ry :4PP001: 4P* -97.310403341 Ry :4P 001: 4P -78.163318100 Ry :4DD001: 4D* -58.821992056 Ry :4D 001: 4D -55.328010148 Ry :5S 001: 5S -23.576299513 Ry :5PP001: 5P* -18.745380361 Ry :5P 001: 5P -14.092683502 Ry :4FF001: 4F* -29.885312262 Ry :4F 001: 4F -28.957713062 Ry :5DD001: 5D* -7.046663223 Ry :5D 001: 5D -6.352900625 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867164 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.651614 0.000000 8705645.418614 8710131.070227 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9663945 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0323375 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99873 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9659651 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0340349 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022975 :DIS : CHARGE DISTANCE ( 0.0022975 for atom 1 spin 1) 0.0022975 :BIG check (qbig,qrms,qtot) 0.766D-03 0.162D-02 0.230D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.905723881800063E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37146 DISTAN 0.586D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.180D-02 % :REDuction and DMIX in Broyd: 1.0954 0.2000 :INFO : Dynamic rescale 0.641D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 126 :INFO : Bounds 0.100D+00 0.200D+00 0.337D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 6.406 RED 4.219 PRED 0.095 NEXT 0.030 :INFO : DMIXM and Projections 0.100D+00 0.297D-01 :DIRP : |BROYD|= 0.201D-03 |PRATT|= 0.162D-03 ANGLE= 65.5 DEGREES :DIRB : |BROYD|= 0.117D-02 |PRATT|= 0.183D-02 ANGLE= 25.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9660685 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0339315 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.93165139 ------- Pu.scf0 -------- --------- :ITE403:403. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59024E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8837383E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8837383E-04 :DEN : DENSITY INTEGRAL = -21882.99055627 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76678 -2.76678 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76183 -2.76678 -0.99505 v5,v5c,v5x -3.76183 -2.76678 -0.99505 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4246 E(BOTTOM)= -2.706 E(TOP)= -2.144 5 6 208 LOCAL ORBITAL :E1_0001: E( 1)= -0.3756 E(BOTTOM)= -1.069 E(TOP)= 0.317 4 5 201 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0267 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 130 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 92 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: -2.4022660 -0.3101984 -0.3101984 -0.3101984 0.5805720 :EIG00006: 0.9325568 1.0146498 1.0146498 1.0146498 1.1154115 :EIG00011: 1.1154115 1.1154115 1.1383433 1.1383433 1.1383433 :EIG00016: 1.4487979 1.4487979 1.9669759 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4022660 -2.4022660 -0.7340258 -0.7340258 -0.0985517 -0.0985517 -0.0985517 -0.0985517 0.5805720 0.5805720 0.9253379 0.9253379 0.9890602 0.9890602 0.9890602 0.9890602 1.0444801 1.0444801 1.1090714 1.1090714 1.1246623 1.1246623 1.1246623 1.1246623 1.1326469 1.1326469 1.1326469 1.1326469 1.1598590 1.1598590 1.4517211 1.4517211 1.4517211 1.4517211 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96016 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.033840 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1255 5.2780 0.7190 4.9074 0.0000 0.0000 0.0000 0.2686 0.4637 0.0000 0.0000 0.0000 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: 1.9626 -2.3728 5.1676 -0.4278 0.0158 -0.2646 0.0052 -0.2977 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: 0.1630 0.8093 0.1104 0.8835 0.7032 0.8714 4.9022 0.9911 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.330642023 :XSUM : SUM OF EIGENVALUES = -1.029824691 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6454669516 Phidc= 118.326364649 Eimp-TrlogGimp= -43.750970483 Tr(Sigma*G)/2-Phidc= -68.6808976978 = 22.9616186975 sum_i Sigma_oo(i)*n(i)/2= 56.8711233598 *n/2= 59.3244494772 :EORB -5.04795331624 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.315171879 Ry :2S 001: 2S -1688.501666272 Ry :2PP001: 2P* -1628.655615869 Ry :2P 001: 2P -1315.177874425 Ry :3S 001: 3S -428.239344158 Ry :3PP001: 3P* -401.151610405 Ry :3P 001: 3P -328.503583293 Ry :3DD001: 3D* -286.208582374 Ry :3D 001: 3D -271.661099846 Ry :4S 001: 4S -109.571711832 Ry :4PP001: 4P* -97.310508298 Ry :4P 001: 4P -78.163422832 Ry :4DD001: 4D* -58.822096877 Ry :4D 001: 4D -55.328114953 Ry :5S 001: 5S -23.576403542 Ry :5PP001: 5P* -18.745483566 Ry :5P 001: 5P -14.092783896 Ry :4FF001: 4F* -29.885418035 Ry :4F 001: 4F -28.957818797 Ry :5DD001: 5D* -7.046759097 Ry :5D 001: 5D -6.352994966 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867170 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.680747 0.000000 8705645.414969 8710131.095716 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9661098 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0325115 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99862 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9660685 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0339315 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018627 :DIS : CHARGE DISTANCE ( 0.0018627 for atom 1 spin 1) 0.0018627 :BIG check (qbig,qrms,qtot) 0.621D-03 0.132D-02 0.186D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.607180734013366E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37143 DISTAN 0.563D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.146D-02 % :REDuction and DMIX in Broyd: 1.0963 0.2000 :INFO : Dynamic rescale 0.645D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 127 :INFO : Bounds 0.123D+00 0.200D+00 0.298D+01 0.123D+00 :DIRM : MEMORY 8/8 RESCALE 6.453 RED 0.811 PRED 0.030 NEXT 0.034 :INFO : DMIXM and Projections 0.123D+00 0.335D-01 :DIRP : |BROYD|= 0.179D-03 |PRATT|= 0.194D-03 ANGLE= 93.1 DEGREES :DIRB : |BROYD|= 0.761D-03 |PRATT|= 0.183D-02 ANGLE= 29.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9661423 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0338577 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.93162756 ------- Pu.scf0 -------- --------- :ITE404:404. ITERATION --------- :NATO : 1 INDEPENDENT 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: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8840807E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8840807E-04 :DEN : DENSITY INTEGRAL = -21882.98466334 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76682 -2.76682 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76186 -2.76682 -0.99505 v5,v5c,v5x -3.76186 -2.76682 -0.99505 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4247 E(BOTTOM)= -2.706 E(TOP)= -2.144 5 6 215 LOCAL ORBITAL :E1_0001: E( 1)= -0.3757 E(BOTTOM)= -1.069 E(TOP)= 0.317 4 5 198 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0266 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 129 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 89 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: -2.4023042 -0.3102263 -0.3102263 -0.3102263 0.5805707 :EIG00006: 0.9325242 1.0146100 1.0146100 1.0146100 1.1153635 :EIG00011: 1.1153635 1.1153635 1.1383370 1.1383370 1.1383370 :EIG00016: 1.4487876 1.4487876 1.9669626 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4023042 -2.4023042 -0.7340577 -0.7340577 -0.0985775 -0.0985775 -0.0985775 -0.0985775 0.5805707 0.5805707 0.9253043 0.9253043 0.9890188 0.9890188 0.9890188 0.9890188 1.0444413 1.0444413 1.1090244 1.1090244 1.1246557 1.1246557 1.1246557 1.1246557 1.1326000 1.1326000 1.1326000 1.1326000 1.1598531 1.1598531 1.4517109 1.4517109 1.4517109 1.4517109 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96013 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034233 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1255 5.2780 0.7189 4.9079 0.0000 0.0000 0.0000 0.2686 0.4636 0.0000 0.0000 0.0000 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: 1.9626 -2.3729 5.1677 -0.4278 0.0158 -0.2646 0.0052 -0.2977 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: 0.1629 0.8093 0.1103 0.8835 0.7031 0.8714 4.9027 0.9910 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.330204661 :XSUM : SUM OF EIGENVALUES = -1.030249647 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6454669516 Phidc= 118.326364649 Eimp-TrlogGimp= -43.750970483 Tr(Sigma*G)/2-Phidc= -68.6808976978 = 22.9616186975 sum_i Sigma_oo(i)*n(i)/2= 56.8711233598 *n/2= 59.3244494772 :EORB -5.04795331624 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.315235673 Ry :2S 001: 2S -1688.501733494 Ry :2PP001: 2P* -1628.655682192 Ry :2P 001: 2P -1315.177941636 Ry :3S 001: 3S -428.239416242 Ry :3PP001: 3P* -401.151682210 Ry :3P 001: 3P -328.503655436 Ry :3DD001: 3D* -286.208654080 Ry :3D 001: 3D -271.661171732 Ry :4S 001: 4S -109.571783092 Ry :4PP001: 4P* -97.310579546 Ry :4P 001: 4P -78.163493868 Ry :4DD001: 4D* -58.822167964 Ry :4D 001: 4D -55.328186005 Ry :5S 001: 5S -23.576473522 Ry :5PP001: 5P* -18.745553035 Ry :5P 001: 5P -14.092851614 Ry :4FF001: 4F* -29.885489645 Ry :4F 001: 4F -28.957890374 Ry :5DD001: 5D* -7.046823989 Ry :5D 001: 5D -6.353058896 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867174 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.684983 0.000000 8705645.414802 8710131.099786 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9659002 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0329051 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99881 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9661423 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0338577 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013066 :DIS : CHARGE DISTANCE ( 0.0013066 for atom 1 spin 1) 0.0013066 :BIG check (qbig,qrms,qtot) 0.436D-03 0.924D-03 0.131D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.542331152750973E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37140 DISTAN 0.368D-03 % :CHARG: CLM CHARGE TOTAL 16.15384 DISTAN 0.103D-02 % :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.647D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 128 :INFO : Bounds 0.176D+00 0.200D+00 0.258D+01 0.176D+00 :DIRM : MEMORY 8/8 RESCALE 6.465 RED 0.702 PRED 0.034 NEXT 0.039 :INFO : DMIXM and Projections 0.176D+00 0.388D-01 :DIRP : |BROYD|= 0.112D-04 |PRATT|= 0.181D-03 ANGLE= 81.8 DEGREES :DIRB : |BROYD|= 0.130D-03 |PRATT|= 0.183D-02 ANGLE= 30.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.176 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9661493 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0338507 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.93160502 ------- Pu.scf0 -------- --------- :ITE405:405. ITERATION --------- :NATO : 1 INDEPENDENT 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: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8840768E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8840768E-04 :DEN : DENSITY INTEGRAL = -21882.98349068 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76682 -2.76682 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76187 -2.76682 -0.99505 v5,v5c,v5x -3.76187 -2.76682 -0.99505 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4247 E(BOTTOM)= -2.706 E(TOP)= -2.144 5 6 214 LOCAL ORBITAL :E1_0001: E( 1)= -0.3757 E(BOTTOM)= -1.069 E(TOP)= 0.317 4 5 203 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0266 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 130 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 93 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: -2.4023097 -0.3102302 -0.3102302 -0.3102302 0.5805705 :EIG00006: 0.9325191 1.0146039 1.0146039 1.0146039 1.1153561 :EIG00011: 1.1153561 1.1153561 1.1383361 1.1383361 1.1383361 :EIG00016: 1.4487862 1.4487862 1.9669601 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4023097 -2.4023097 -0.7340622 -0.7340622 -0.0985812 -0.0985812 -0.0985811 -0.0985811 0.5805705 0.5805705 0.9252990 0.9252990 0.9890125 0.9890125 0.9890125 0.9890125 1.0444355 1.0444355 1.1090171 1.1090171 1.1246547 1.1246547 1.1246547 1.1246547 1.1325928 1.1325928 1.1325928 1.1325928 1.1598522 1.1598522 1.4517095 1.4517095 1.4517095 1.4517095 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96013 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034083 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1255 5.2779 0.7189 4.9079 0.0000 0.0000 0.0000 0.2686 0.4636 0.0000 0.0000 0.0000 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: 1.9626 -2.3729 5.1676 -0.4278 0.0158 -0.2646 0.0052 -0.2977 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: 0.1629 0.8093 0.1103 0.8835 0.7031 0.8714 4.9027 0.9910 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.330145712 :XSUM : SUM OF EIGENVALUES = -1.030296518 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6454669516 Phidc= 118.326364649 Eimp-TrlogGimp= -43.750970483 Tr(Sigma*G)/2-Phidc= -68.6808976978 = 22.9616186975 sum_i Sigma_oo(i)*n(i)/2= 56.8711233598 *n/2= 59.3244494772 :EORB -5.04795331624 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.315250351 Ry :2S 001: 2S -1688.501748845 Ry :2PP001: 2P* -1628.655697384 Ry :2P 001: 2P -1315.177956980 Ry :3S 001: 3S -428.239432045 Ry :3PP001: 3P* -401.151698006 Ry :3P 001: 3P -328.503671189 Ry :3DD001: 3D* -286.208669889 Ry :3D 001: 3D -271.661187543 Ry :4S 001: 4S -109.571797743 Ry :4PP001: 4P* -97.310594205 Ry :4P 001: 4P -78.163508279 Ry :4DD001: 4D* -58.822182414 Ry :4D 001: 4D -55.328200387 Ry :5S 001: 5S -23.576486168 Ry :5PP001: 5P* -18.745565471 Ry :5P 001: 5P -14.092863360 Ry :4FF001: 4F* -29.885504212 Ry :4F 001: 4F -28.957904905 Ry :5DD001: 5D* -7.046834927 Ry :5D 001: 5D -6.353069567 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867175 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.692532 0.000000 8705645.417436 8710131.109968 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9658614 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0327553 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99862 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9661493 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0338507 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013531 :DIS : CHARGE DISTANCE ( 0.0013531 for atom 1 spin 1) 0.0013531 :BIG check (qbig,qrms,qtot) 0.451D-03 0.957D-03 0.135D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.014491028003226E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37140 DISTAN 0.515D-03 % :CHARG: CLM CHARGE TOTAL 16.15384 DISTAN 0.107D-02 % :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.642D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 129 :INFO : Bounds 0.168D+00 0.200D+00 0.321D+01 0.168D+00 :DIRM : MEMORY 8/8 RESCALE 6.422 RED 1.045 PRED 0.039 NEXT 0.031 :INFO : DMIXM and Projections 0.168D+00 0.312D-01 :DIRP : |BROYD|= 0.142D-03 |PRATT|= 0.240D-03 ANGLE= 128.1 DEGREES :DIRB : |BROYD|= 0.695D-03 |PRATT|= 0.183D-02 ANGLE= 122.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.168 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9661377 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0338623 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.93159637 ------- Pu.scf0 -------- --------- :ITE406:406. ITERATION --------- :NATO : 1 INDEPENDENT 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: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8842879E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8842879E-04 :DEN : DENSITY INTEGRAL = -21882.98540731 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76680 -2.76680 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76185 -2.76680 -0.99504 v5,v5c,v5x -3.76185 -2.76680 -0.99504 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4247 E(BOTTOM)= -2.706 E(TOP)= -2.144 5 6 214 LOCAL ORBITAL :E1_0001: E( 1)= -0.3757 E(BOTTOM)= -1.069 E(TOP)= 0.317 4 5 199 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0266 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 126 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 94 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: -2.4023008 -0.3102252 -0.3102252 -0.3102252 0.5805679 :EIG00006: 0.9325281 1.0146146 1.0146146 1.0146146 1.1153700 :EIG00011: 1.1153700 1.1153700 1.1383347 1.1383347 1.1383347 :EIG00016: 1.4487854 1.4487854 1.9669630 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4023008 -2.4023008 -0.7340557 -0.7340557 -0.0985768 -0.0985768 -0.0985768 -0.0985768 0.5805679 0.5805679 0.9253083 0.9253083 0.9890237 0.9890237 0.9890237 0.9890237 1.0444456 1.0444456 1.1090307 1.1090307 1.1246534 1.1246534 1.1246534 1.1246534 1.1326062 1.1326062 1.1326062 1.1326062 1.1598507 1.1598507 1.4517088 1.4517088 1.4517088 1.4517088 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96013 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.033987 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1255 5.2780 0.7189 4.9077 0.0000 0.0000 0.0000 0.2686 0.4637 0.0000 0.0000 0.0000 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: 1.9626 -2.3729 5.1676 -0.4278 0.0158 -0.2646 0.0052 -0.2977 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: 0.1629 0.8093 0.1103 0.8835 0.7031 0.8714 4.9025 0.9910 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.330243124 :XSUM : SUM OF EIGENVALUES = -1.030201862 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6454669516 Phidc= 118.326364649 Eimp-TrlogGimp= -43.750970483 Tr(Sigma*G)/2-Phidc= -68.6808976978 = 22.9616186975 sum_i Sigma_oo(i)*n(i)/2= 56.8711233598 *n/2= 59.3244494772 :EORB -5.04795331624 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.315240511 Ry :2S 001: 2S -1688.501731756 Ry :2PP001: 2P* -1628.655681943 Ry :2P 001: 2P -1315.177939918 Ry :3S 001: 3S -428.239407752 Ry :3PP001: 3P* -401.151674182 Ry :3P 001: 3P -328.503646733 Ry :3DD001: 3D* -286.208646034 Ry :3D 001: 3D -271.661163411 Ry :4S 001: 4S -109.571772909 Ry :4PP001: 4P* -97.310569412 Ry :4P 001: 4P -78.163483425 Ry :4DD001: 4D* -58.822157497 Ry :4D 001: 4D -55.328175417 Ry :5S 001: 5S -23.576460009 Ry :5PP001: 5P* -18.745539682 Ry :5P 001: 5P -14.092838797 Ry :4FF001: 4F* -29.885478661 Ry :4F 001: 4F -28.957879348 Ry :5DD001: 5D* -7.046812247 Ry :5D 001: 5D -6.353047516 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867173 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.686397 0.000000 8705645.424710 8710131.111107 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9659277 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0326587 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99859 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9661377 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0338623 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015775 :DIS : CHARGE DISTANCE ( 0.0015775 for atom 1 spin 1) 0.0015775 :BIG check (qbig,qrms,qtot) 0.526D-03 0.112D-02 0.158D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.072123760775854E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37135 DISTAN 0.599D-03 % :CHARG: CLM CHARGE TOTAL 16.15384 DISTAN 0.123D-02 % :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.644D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 130 :INFO : Bounds 0.146D+00 0.200D+00 0.351D+01 0.146D+00 :DIRM : MEMORY 8/8 RESCALE 6.444 RED 1.151 PRED 0.031 NEXT 0.028 :INFO : DMIXM and Projections 0.146D+00 0.285D-01 :DIRP : |BROYD|= 0.985D-04 |PRATT|= 0.244D-03 ANGLE= 55.6 DEGREES :DIRB : |BROYD|= 0.284D-03 |PRATT|= 0.183D-02 ANGLE= 72.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.146 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9661303 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0338697 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.93159723 ------- Pu.scf0 -------- --------- :ITE407:407. ITERATION --------- :NATO : 1 INDEPENDENT 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: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8840814E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8840814E-04 :DEN : DENSITY INTEGRAL = -21882.98539283 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76680 -2.76680 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76185 -2.76680 -0.99505 v5,v5c,v5x -3.76185 -2.76680 -0.99505 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4247 E(BOTTOM)= -2.706 E(TOP)= -2.144 5 6 216 LOCAL ORBITAL :E1_0001: E( 1)= -0.3757 E(BOTTOM)= -1.069 E(TOP)= 0.317 4 5 198 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0266 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 128 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 89 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: -2.4022987 -0.3102230 -0.3102230 -0.3102230 0.5805693 :EIG00006: 0.9325292 1.0146161 1.0146161 1.0146161 1.1153713 :EIG00011: 1.1153713 1.1153713 1.1383363 1.1383363 1.1383363 :EIG00016: 1.4487875 1.4487875 1.9669638 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4022987 -2.4022987 -0.7340535 -0.7340535 -0.0985746 -0.0985746 -0.0985746 -0.0985746 0.5805693 0.5805693 0.9253094 0.9253094 0.9890252 0.9890252 0.9890252 0.9890252 1.0444472 1.0444472 1.1090320 1.1090320 1.1246550 1.1246550 1.1246550 1.1246550 1.1326075 1.1326075 1.1326075 1.1326075 1.1598523 1.1598523 1.4517108 1.4517108 1.4517108 1.4517108 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96014 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.033910 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1255 5.2779 0.7189 4.9076 0.0000 0.0000 0.0000 0.2686 0.4637 0.0000 0.0000 0.0000 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: 1.9626 -2.3729 5.1676 -0.4278 0.0158 -0.2646 0.0052 -0.2977 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: 0.1629 0.8093 0.1103 0.8835 0.7031 0.8714 4.9024 0.9910 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.330269710 :XSUM : SUM OF EIGENVALUES = -1.030179772 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6454669516 Phidc= 118.326364649 Eimp-TrlogGimp= -43.750970483 Tr(Sigma*G)/2-Phidc= -68.6808976978 = 22.9616186975 sum_i Sigma_oo(i)*n(i)/2= 56.8711233598 *n/2= 59.3244494772 :EORB -5.04795331624 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.315236621 Ry :2S 001: 2S -1688.501730443 Ry :2PP001: 2P* -1628.655680063 Ry :2P 001: 2P -1315.177938594 Ry :3S 001: 3S -428.239408703 Ry :3PP001: 3P* -401.151674984 Ry :3P 001: 3P -328.503647733 Ry :3DD001: 3D* -286.208646868 Ry :3D 001: 3D -271.661164330 Ry :4S 001: 4S -109.571773983 Ry :4PP001: 4P* -97.310570473 Ry :4P 001: 4P -78.163484486 Ry :4DD001: 4D* -58.822158584 Ry :4D 001: 4D -55.328176514 Ry :5S 001: 5S -23.576461274 Ry :5PP001: 5P* -18.745540825 Ry :5P 001: 5P -14.092839546 Ry :4FF001: 4F* -29.885479944 Ry :4F 001: 4F -28.957880629 Ry :5DD001: 5D* -7.046812498 Ry :5D 001: 5D -6.353047604 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867173 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.687843 0.000000 8705645.422497 8710131.110340 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9659246 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0325814 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99851 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9661303 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0338697 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016116 :DIS : CHARGE DISTANCE ( 0.0016116 for atom 1 spin 1) 0.0016116 :BIG check (qbig,qrms,qtot) 0.537D-03 0.114D-02 0.161D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.052904591123135E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37138 DISTAN 0.667D-03 % :CHARG: CLM CHARGE TOTAL 16.15384 DISTAN 0.126D-02 % :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.636D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 131 :INFO : Bounds 0.142D+00 0.200D+00 0.369D+01 0.142D+00 :DIRM : MEMORY 8/8 RESCALE 6.357 RED 1.028 PRED 0.028 NEXT 0.027 :INFO : DMIXM and Projections 0.142D+00 0.271D-01 :DIRP : |BROYD|= 0.235D-04 |PRATT|= 0.260D-03 ANGLE= 117.8 DEGREES :DIRB : |BROYD|= 0.431D-04 |PRATT|= 0.183D-02 ANGLE= 70.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.142 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9661337 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0338663 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.93159979 ------- Pu.scf0 -------- --------- :ITE408:408. ITERATION --------- :NATO : 1 INDEPENDENT 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: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8841398E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8841398E-04 :DEN : DENSITY INTEGRAL = -21882.98519198 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76681 -2.76681 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76185 -2.76681 -0.99505 v5,v5c,v5x -3.76185 -2.76681 -0.99505 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4247 E(BOTTOM)= -2.706 E(TOP)= -2.144 5 6 213 LOCAL ORBITAL :E1_0001: E( 1)= -0.3757 E(BOTTOM)= -1.069 E(TOP)= 0.317 4 5 202 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0266 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 125 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 95 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: -2.4023003 -0.3102242 -0.3102242 -0.3102242 0.5805690 :EIG00006: 0.9325279 1.0146145 1.0146145 1.0146145 1.1153695 :EIG00011: 1.1153695 1.1153695 1.1383359 1.1383359 1.1383359 :EIG00016: 1.4487868 1.4487868 1.9669631 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4023003 -2.4023003 -0.7340549 -0.7340549 -0.0985758 -0.0985758 -0.0985758 -0.0985758 0.5805690 0.5805690 0.9253081 0.9253081 0.9890235 0.9890235 0.9890235 0.9890235 1.0444456 1.0444456 1.1090302 1.1090302 1.1246546 1.1246546 1.1246546 1.1246546 1.1326057 1.1326057 1.1326057 1.1326057 1.1598519 1.1598519 1.4517101 1.4517101 1.4517101 1.4517101 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96014 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.033988 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1255 5.2780 0.7189 4.9077 0.0000 0.0000 0.0000 0.2686 0.4637 0.0000 0.0000 0.0000 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: 1.9626 -2.3729 5.1676 -0.4278 0.0158 -0.2646 0.0052 -0.2977 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: 0.1629 0.8093 0.1103 0.8835 0.7031 0.8714 4.9025 0.9910 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.330246224 :XSUM : SUM OF EIGENVALUES = -1.030214884 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6454669516 Phidc= 118.326364649 Eimp-TrlogGimp= -43.750970483 Tr(Sigma*G)/2-Phidc= -68.6808976978 = 22.9616186975 sum_i Sigma_oo(i)*n(i)/2= 56.8711233598 *n/2= 59.3244494772 :EORB -5.04795331624 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.315238919 Ry :2S 001: 2S -1688.501732746 Ry :2PP001: 2P* -1628.655682361 Ry :2P 001: 2P -1315.177940897 Ry :3S 001: 3S -428.239411058 Ry :3PP001: 3P* -401.151677336 Ry :3P 001: 3P -328.503650087 Ry :3DD001: 3D* -286.208649217 Ry :3D 001: 3D -271.661166681 Ry :4S 001: 4S -109.571776316 Ry :4PP001: 4P* -97.310572806 Ry :4P 001: 4P -78.163486816 Ry :4DD001: 4D* -58.822160913 Ry :4D 001: 4D -55.328178844 Ry :5S 001: 5S -23.576463595 Ry :5PP001: 5P* -18.745543139 Ry :5P 001: 5P -14.092841835 Ry :4FF001: 4F* -29.885482281 Ry :4F 001: 4F -28.957882966 Ry :5DD001: 5D* -7.046814736 Ry :5D 001: 5D -6.353049824 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867173 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.684088 0.000000 8705645.422457 8710131.106545 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9659258 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0326593 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99859 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9661337 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0338663 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015510 :DIS : CHARGE DISTANCE ( 0.0015510 for atom 1 spin 1) 0.0015510 :BIG check (qbig,qrms,qtot) 0.517D-03 0.110D-02 0.155D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.836274490253267E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37138 DISTAN 0.581D-03 % :CHARG: CLM CHARGE TOTAL 16.15384 DISTAN 0.121D-02 % :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.697D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 132 :INFO : Bounds 0.148D+00 0.200D+00 0.267D+01 0.148D+00 :DIRM : MEMORY 8/8 RESCALE 6.974 RED 0.960 PRED 0.027 NEXT 0.037 :INFO : DMIXM and Projections 0.148D+00 0.374D-01 :DIRP : |BROYD|= 0.913D-04 |PRATT|= 0.259D-03 ANGLE= 85.0 DEGREES :DIRB : |BROYD|= 0.796D-03 |PRATT|= 0.183D-02 ANGLE= 147.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.148 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9660764 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0339236 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.93160314 ------- Pu.scf0 -------- --------- :ITE409:409. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59024E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8839402E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8839402E-04 :DEN : DENSITY INTEGRAL = -21882.99037517 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76678 -2.76678 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76182 -2.76678 -0.99505 v5,v5c,v5x -3.76182 -2.76678 -0.99505 :VZERY:v0,v0c,v0x -0.82124 0.00000 -0.82124 v5,v5c,v5x -0.82124 0.00000 -0.82124 :VZERX:v0,v0c,v0x -0.82124 0.00000 -0.82124 v5,v5c,v5x -0.82124 0.00000 -0.82124 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4246 E(BOTTOM)= -2.706 E(TOP)= -2.144 5 6 215 LOCAL ORBITAL :E1_0001: E( 1)= -0.3756 E(BOTTOM)= -1.069 E(TOP)= 0.317 4 5 199 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0267 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 127 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 91 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: -2.4022681 -0.3102013 -0.3102013 -0.3102013 0.5805694 :EIG00006: 0.9325563 1.0146488 1.0146488 1.0146488 1.1154111 :EIG00011: 1.1154111 1.1154111 1.1383403 1.1383403 1.1383403 :EIG00016: 1.4487944 1.4487944 1.9669752 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4022681 -2.4022681 -0.7340284 -0.7340284 -0.0985546 -0.0985546 -0.0985546 -0.0985546 0.5805694 0.5805694 0.9253374 0.9253374 0.9890593 0.9890593 0.9890593 0.9890593 1.0444790 1.0444790 1.1090710 1.1090710 1.1246593 1.1246593 1.1246593 1.1246593 1.1326464 1.1326464 1.1326464 1.1326464 1.1598560 1.1598560 1.4517177 1.4517177 1.4517177 1.4517177 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96016 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.033779 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1255 5.2779 0.7190 4.9075 0.0000 0.0000 0.0000 0.2686 0.4637 0.0000 0.0000 0.0000 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: 1.9626 -2.3728 5.1675 -0.4278 0.0158 -0.2646 0.0052 -0.2977 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: 0.1630 0.8093 0.1104 0.8835 0.7032 0.8714 4.9023 0.9911 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.330622118 :XSUM : SUM OF EIGENVALUES = -1.029843601 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6454669516 Phidc= 118.326364649 Eimp-TrlogGimp= -43.750970483 Tr(Sigma*G)/2-Phidc= -68.6808976978 = 22.9616186975 sum_i Sigma_oo(i)*n(i)/2= 56.8711233598 *n/2= 59.3244494772 :EORB -5.04795331624 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.315189848 Ry :2S 001: 2S -1688.501676862 Ry :2PP001: 2P* -1628.655628101 Ry :2P 001: 2P -1315.177885036 Ry :3S 001: 3S -428.239347464 Ry :3PP001: 3P* -401.151614221 Ry :3P 001: 3P -328.503586348 Ry :3DD001: 3D* -286.208586147 Ry :3D 001: 3D -271.661103317 Ry :4S 001: 4S -109.571712839 Ry :4PP001: 4P* -97.310509364 Ry :4P 001: 4P -78.163423454 Ry :4DD001: 4D* -58.822097481 Ry :4D 001: 4D -55.328115395 Ry :5S 001: 5S -23.576399973 Ry :5PP001: 5P* -18.745480073 Ry :5P 001: 5P -14.092780650 Ry :4FF001: 4F* -29.885418114 Ry :4F 001: 4F -28.957818814 Ry :5DD001: 5D* -7.046756546 Ry :5D 001: 5D -6.352992647 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867169 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.675251 0.000000 8705645.427590 8710131.102841 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9660926 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0324504 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99854 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9660764 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0339236 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018890 :DIS : CHARGE DISTANCE ( 0.0018890 for atom 1 spin 1) 0.0018890 :BIG check (qbig,qrms,qtot) 0.630D-03 0.134D-02 0.189D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.092766537423920E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37138 DISTAN 0.669D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.148D-02 % :REDuction and DMIX in Broyd: 1.0962 0.2000 :INFO : Dynamic rescale 0.703D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 133 :INFO : Bounds 0.122D+00 0.200D+00 0.360D+01 0.122D+00 :DIRM : MEMORY 8/8 RESCALE 7.034 RED 1.216 PRED 0.037 NEXT 0.028 :INFO : DMIXM and Projections 0.122D+00 0.278D-01 :DIRP : |BROYD|= 0.748D-04 |PRATT|= 0.248D-03 ANGLE= 136.8 DEGREES :DIRB : |BROYD|= 0.604D-03 |PRATT|= 0.183D-02 ANGLE= 133.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.122 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9660541 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0339459 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.93161386 ------- Pu.scf0 -------- --------- :ITE410:410. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59024E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8839555E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8839555E-04 :DEN : DENSITY INTEGRAL = -21882.99265111 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76676 -2.76676 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76181 -2.76676 -0.99505 v5,v5c,v5x -3.76181 -2.76676 -0.99505 :VZERY:v0,v0c,v0x -0.82124 0.00000 -0.82124 v5,v5c,v5x -0.82124 0.00000 -0.82124 :VZERX:v0,v0c,v0x -0.82124 0.00000 -0.82124 v5,v5c,v5x -0.82124 0.00000 -0.82124 ------- Pu.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4246 E(BOTTOM)= -2.706 E(TOP)= -2.144 5 6 214 LOCAL ORBITAL :E1_0001: E( 1)= -0.3756 E(BOTTOM)= -1.069 E(TOP)= 0.317 4 5 197 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0267 E(BOTTOM)= 0.768 E(TOP)= 1.286 1 2 130 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 91 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: -2.4022547 -0.3101925 -0.3101925 -0.3101925 0.5805680 :EIG00006: 0.9325687 1.0146636 1.0146636 1.0146636 1.1154297 :EIG00011: 1.1154297 1.1154297 1.1383406 1.1383406 1.1383406 :EIG00016: 1.4487960 1.4487960 1.9669799 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4022547 -2.4022547 -0.7340179 -0.7340179 -0.0985467 -0.0985467 -0.0985467 -0.0985467 0.5805680 0.5805680 0.9253503 0.9253503 0.9890748 0.9890748 0.9890748 0.9890748 1.0444933 1.0444933 1.1090891 1.1090891 1.1246597 1.1246597 1.1246597 1.1246597 1.1326645 1.1326645 1.1326645 1.1326645 1.1598562 1.1598562 1.4517191 1.4517191 1.4517191 1.4517191 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96017 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.033762 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1256 5.2779 0.7190 4.9074 0.0000 0.0000 0.0000 0.2686 0.4637 0.0000 0.0000 0.0000 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: 1.9626 -2.3728 5.1675 -0.4278 0.0158 -0.2646 0.0052 -0.2977 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: 0.1630 0.8093 0.1104 0.8835 0.7032 0.8714 4.9022 0.9911 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.330752196 :XSUM : SUM OF EIGENVALUES = -1.029731023 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6454669516 Phidc= 118.326364649 Eimp-TrlogGimp= -43.750970483 Tr(Sigma*G)/2-Phidc= -68.6808976978 = 22.9616186975 sum_i Sigma_oo(i)*n(i)/2= 56.8711233598 *n/2= 59.3244494772 :EORB -5.04795331624 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.315175329 Ry :2S 001: 2S -1688.501655962 Ry :2PP001: 2P* -1628.655608671 Ry :2P 001: 2P -1315.177864156 Ry :3S 001: 3S -428.239319830 Ry :3PP001: 3P* -401.151587028 Ry :3P 001: 3P -328.503558545 Ry :3DD001: 3D* -286.208558954 Ry :3D 001: 3D -271.661075859 Ry :4S 001: 4S -109.571684365 Ry :4PP001: 4P* -97.310480930 Ry :4P 001: 4P -78.163394881 Ry :4DD001: 4D* -58.822068863 Ry :4D 001: 4D -55.328086704 Ry :5S 001: 5S -23.576369491 Ry :5PP001: 5P* -18.745449885 Ry :5P 001: 5P -14.092751451 Ry :4FF001: 4F* -29.885388918 Ry :4F 001: 4F -28.957789601 Ry :5DD001: 5D* -7.046729053 Ry :5D 001: 5D -6.352965729 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867167 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.660967 0.000000 8705645.435285 8710131.096253 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9662102 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0324333 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99864 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9660541 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0339459 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020386 :DIS : CHARGE DISTANCE ( 0.0020386 for atom 1 spin 1) 0.0020386 :BIG check (qbig,qrms,qtot) 0.680D-03 0.144D-02 0.204D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.215482517836865E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37135 DISTAN 0.609D-03 % :CHARG: CLM CHARGE TOTAL 16.15385 DISTAN 0.159D-02 % :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.736D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 134 :INFO : Bounds 0.113D+00 0.200D+00 0.199D+01 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 7.357 RED 1.073 PRED 0.028 NEXT 0.050 :INFO : DMIXM and Projections 0.113D+00 0.503D-01 :DIRP : |BROYD|= 0.744D-03 |PRATT|= 0.220D-03 ANGLE= 91.9 DEGREES :DIRB : |BROYD|= 0.309D-02 |PRATT|= 0.183D-02 ANGLE= 27.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9663445 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336555 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.93163889 ------- Pu.scf0 -------- --------- :ITE411:411. ITERATION --------- :NATO : 1 INDEPENDENT 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 = 0.59026E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8849615E-04 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8849615E-04 :DEN : DENSITY INTEGRAL = -21882.96870854 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76691 -2.76691 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.76193 -2.76691 -0.99503 v5,v5c,v5x -3.76193 -2.76691 -0.99503 :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 0.7556 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.7556 APW+lo :E0_0001: E( 0)= -2.4248 E(BOTTOM)= -2.706 E(TOP)= -2.144 5 6 208 LOCAL ORBITAL :E1_0001: E( 1)= -0.3757 E(BOTTOM)= -1.069 E(TOP)= 0.317 4 5 200 APW+lo :E1_0001: E( 1)= 0.7556 LOCAL ORBITAL :E3_0001: E( 3)= 1.0265 E(BOTTOM)= 0.768 E(TOP)= 1.285 1 2 129 APW+lo :E2_0001: E( 2)= 0.7556 E(BOTTOM)= 0.673 E(TOP)= -200.000 3 -1 93 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: -2.4024058 -0.3103018 -0.3103018 -0.3103018 0.5805656 :EIG00006: 0.9324395 1.0145052 1.0145052 1.0145052 1.1152380 :EIG00011: 1.1152380 1.1152380 1.1383181 1.1383181 1.1383181 :EIG00016: 1.4487573 1.4487573 1.9669282 ******************************************************** :KPT : NUMBER OF K-POINTS: 104 ------- 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: -2.4024058 -2.4024058 -0.7341435 -0.7341435 -0.0986478 -0.0986478 -0.0986478 -0.0986478 0.5805656 0.5805656 0.9252168 0.9252168 0.9889101 0.9889101 0.9889101 0.9889101 1.0443392 1.0443392 1.1089014 1.1089014 1.1246359 1.1246359 1.1246359 1.1246359 1.1324772 1.1324772 1.1324772 1.1324772 1.1598351 1.1598351 1.4516810 1.4516810 1.4516810 1.4516810 ******************************************************** ------- Pu.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 16.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 0.96006 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034751 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1255 5.2780 0.7187 4.9087 0.0000 0.0000 0.0000 0.2685 0.4635 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9626 -2.3730 5.1677 -0.4279 0.0158 -0.2646 0.0052 -0.2978 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: 0.1629 0.8093 0.1103 0.8834 0.7029 0.8714 4.9035 0.9909 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = 0.329039273 :XSUM : SUM OF EIGENVALUES = -1.031374974 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 49.6454669516 Phidc= 118.326364649 Eimp-TrlogGimp= -43.750970483 Tr(Sigma*G)/2-Phidc= -68.6808976978 = 22.9616186975 sum_i Sigma_oo(i)*n(i)/2= 56.8711233598 *n/2= 59.3244494772 :EORB -5.04795331624 ------- Pu.scfc -------- 1.ATOM Pu1 21 CORE STATES :1S 001: 1S -8973.315434863 Ry :2S 001: 2S -1688.501930290 Ry :2PP001: 2P* -1628.655879140 Ry :2P 001: 2P -1315.178138426 Ry :3S 001: 3S -428.239614583 Ry :3PP001: 3P* -401.151880610 Ry :3P 001: 3P -328.503853531 Ry :3DD001: 3D* -286.208852151 Ry :3D 001: 3D -271.661369810 Ry :4S 001: 4S -109.571975258 Ry :4PP001: 4P* -97.310771774 Ry :4P 001: 4P -78.163684693 Ry :4DD001: 4D* -58.822358905 Ry :4D 001: 4D -55.328376554 Ry :5S 001: 5S -23.576653374 Ry :5PP001: 5P* -18.745731505 Ry :5P 001: 5P -14.093025358 Ry :4FF001: 4F* -29.885681158 Ry :4F 001: 4F -28.958081681 Ry :5DD001: 5D* -7.046990889 Ry :5D 001: 5D -6.353223470 Ry ------- Pu.scfm -------- :CINT Core integral, Spin Up atom 1 77.99867185 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4485.735796 0.000000 8705645.436686 8710131.172482 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9653603 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0334228 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 94.00000 93.99878 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9663445 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336555 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004091 :DIS : CHARGE DISTANCE ( 0.0004091 for atom 1 spin 1) 0.0004091 :BIG check (qbig,qrms,qtot) 0.136D-03 0.289D-03 0.409D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.473442453485921E-010 1 :PLANE: INTERSTITIAL TOTAL 3.37123 DISTAN 0.360D-03 % :CHARG: CLM CHARGE TOTAL 16.15384 DISTAN 0.315D-03 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.669D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 135 :INFO : Bounds 0.227D+00 0.200D+00 0.345D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 6.687 RED 0.207 PRED 0.050 NEXT 0.290 :INFO : DMIXM and Projections 0.200D+00 0.290D+00 :DIRP : |BROYD|= 0.248D-03 |PRATT|= 0.208D-03 ANGLE= 18.9 DEGREES :DIRB : |BROYD|= 0.103D-02 |PRATT|= 0.669D-03 ANGLE= 38.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9663503 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0336497 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 94.00000 94.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59388.93154059