------- PuO2.scf0 -------- --------- :ITE026: 26. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.21625E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.77035E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5467842E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5467842E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5915259E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5915259E-02 :DEN : DENSITY INTEGRALS = -22011.969236 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.78271 -2.78271 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.48808 -2.78271 -0.70537 v5,v5c,v5x -3.48808 -2.78271 -0.70537 :VZERY:v0,v0c,v0x -0.82807 0.00000 -0.82807 v5,v5c,v5x -0.82807 0.00000 -0.82807 :VZERX:v0,v0c,v0x -0.82807 0.00000 -0.82807 v5,v5c,v5x -0.82807 0.00000 -0.82807 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6785 E(BOTTOM)= -3.134 E(TOP)= -2.223 LOCAL ORBITAL :E1_0001: E( 1)= -0.5200 E(BOTTOM)= -1.480 E(TOP)= 0.440 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4350 E(BOTTOM)= 0.435 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.460 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6280 E(BOTTOM)= -1.154 E(TOP)= -0.102 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6269779 -0.6444783 -0.6061335 -0.6061335 -0.6061335 :EIG00006: -0.5331867 0.3166481 0.3166481 0.3166481 0.5405045 :EIG00011: 0.5405045 0.5405045 0.8165372 0.8165372 0.8165372 :EIG00016: 0.8499365 0.8894865 0.8894865 0.8894865 1.0549334 :EIG00021: 1.0972319 1.0972319 1.6112865 1.6112865 1.6112865 :EIG00026: 1.8147953 1.8147953 1.8147953 2.2117491 2.5752697 :EIG00031: 2.5752697 2.6347909 2.6347909 2.6347909 3.0710588 :EIG00036: 3.0710588 3.0710588 3.2237700 3.2237700 3.2237700 :EIG00041: 3.3418026 3.6599854 3.6599854 3.7748492 3.7748492 :EIG00046: 3.7748492 3.7979557 3.7979557 3.8420393 3.8420393 :EIG00051: 3.8420393 3.8971077 4.1371016 4.1371016 4.1371016 :EIG00056: 4.1687432 4.2299729 4.2299729 4.2299729 4.3948600 :EIG00061: 4.3948600 4.3948600 4.5214948 4.5214948 4.5214948 :EIG00066: 4.8250121 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.19500000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.6269779 -2.6269779 -1.1992858 -1.1992858 -0.6444783 -0.6444783 -0.5331920 -0.5331920 -0.4307944 -0.4307944 -0.4307944 -0.4307944 0.3143377 0.3143377 0.3143377 0.3143377 0.3205825 0.3205825 0.5353446 0.5353446 0.5408081 0.5408081 0.5408081 0.5408081 0.7792300 0.7792300 0.8051496 0.8051496 0.8051496 0.8051496 0.8749578 0.8749578 0.8955443 0.8955443 0.8955443 0.8955443 0.9129270 0.9129270 1.0549334 1.0549334 1.0952221 1.0952221 1.0952221 1.0952221 1.5983491 1.5983491 1.5983491 1.5983491 1.6382080 1.6382080 1.7121549 1.7121549 1.8459625 1.8459625 1.8459625 1.8459625 2.2117491 2.2117491 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.429799 0.538311 1.00000000 :BAN00021: 21 0.503367 0.562283 1.00000000 :BAN00022: 22 0.503367 0.562283 1.00000000 :BAN00023: 23 0.535125 0.595593 1.00000000 :BAN00024: 24 0.535125 0.595593 1.00000000 :BAN00025: 25 0.745696 0.779230 1.00000000 :BAN00026: 26 0.745696 0.779230 1.00000000 :BAN00027: 27 0.778504 0.805150 0.93212433 :BAN00028: 28 0.778504 0.805150 0.93212433 :BAN00029: 29 0.788145 0.805150 0.06787567 :BAN00030: 30 0.788145 0.805150 0.06787567 :BAN00031: 31 0.823605 0.875627 0.00000000 :BAN00032: 32 0.823605 0.875627 0.00000000 :BAN00033: 33 0.850977 0.895544 0.00000000 :BAN00034: 34 0.850977 0.895544 0.00000000 :BAN00035: 35 0.861355 0.895544 0.00000000 Energy to separate low and high energystates: 0.69570 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.29102 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.802065 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0051 5.3042 0.4548 4.0227 0.0000 0.0000 0.0000 0.0934 0.3786 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0040 -2.5120 5.2951 -0.6463 0.4488 0.3762 0.4196 0.4336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0011 0.7981 0.0090 0.7819 0.0060 0.8083 3.6030 0.7957 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.621811 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8575 4.6837 0.0566 0.0171 0.0000 0.0000 0.0000 0.0191 0.0532 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8531 -0.5729 4.6119 0.4358 0.0449 -0.1763 0.0130 -0.3056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0044 0.8067 0.0719 0.7886 0.0117 0.7913 0.0041 0.8002 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 28.113238 :SUM : SUM OF EIGENVALUES = -5.785940537 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.588298772 Ry :2S 001: 2S -1688.801012411 Ry :2PP001: 2P* -1628.950363717 Ry :2P 001: 2P -1315.477607068 Ry :3S 001: 3S -428.556616981 Ry :3PP001: 3P* -401.467874031 Ry :3P 001: 3P -328.821098563 Ry :3DD001: 3D* -286.525354271 Ry :3D 001: 3D -271.978460771 Ry :4S 001: 4S -109.884412459 Ry :4PP001: 4P* -97.623234314 Ry :4P 001: 4P -78.475173348 Ry :4DD001: 4D* -59.134296098 Ry :4D 001: 4D -55.640114423 Ry :5S 001: 5S -23.880731501 Ry :5PP001: 5P* -19.048003654 Ry :5P 001: 5P -14.389310668 Ry :4FF001: 4F* -30.199535126 Ry :4F 001: 4F -29.271766398 Ry :5DD001: 5D* -7.336745685 Ry :5D 001: 5D -6.640737328 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.432814569 Ry :WARNING: K-list has changed ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4443.504359 0.000000 8705636.447647 8710079.952006 :RTO002: 2 15.301433 0.000000 304.054814 319.356247 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0668818 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7987780 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6218114 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.10928 0.99901 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1206675 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.1415639 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.3688843 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2594089 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.2078122 :DIS : CHARGE DISTANCE ( 0.2594089 for atom 1 spin 1) 0.2250111 :BIG check (qbig,qrms,qtot) 0.865D-01 0.160D+00 0.225D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 14.55997 DISTAN 0.0391560 :CHARG: CLM CHARGE TOTAL 15.20079 DISTAN 0.0656881 :REDuction and DMIX in Broyd: 0.7376 0.1475 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1165908 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.1329943 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.3752075 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59688.653090 ------- PuO2.scf0 -------- --------- :ITE027: 27. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.21444E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.77069E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482853E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482853E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5944398E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5944398E-02 :DEN : DENSITY INTEGRALS = -22011.228025 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.78778 -2.78778 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.49243 -2.78778 -0.70465 v5,v5c,v5x -3.49243 -2.78778 -0.70465 :VZERY:v0,v0c,v0x -0.82778 0.00000 -0.82778 v5,v5c,v5x -0.82778 0.00000 -0.82778 :VZERX:v0,v0c,v0x -0.82778 0.00000 -0.82778 v5,v5c,v5x -0.82778 0.00000 -0.82778 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6840 E(BOTTOM)= -3.139 E(TOP)= -2.229 LOCAL ORBITAL :E1_0001: E( 1)= -0.5250 E(BOTTOM)= -1.484 E(TOP)= 0.434 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4300 E(BOTTOM)= 0.430 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4550 E(BOTTOM)= 0.455 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6250 E(BOTTOM)= -1.152 E(TOP)= -0.098 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6323560 -0.6407689 -0.6101364 -0.6101364 -0.6101364 :EIG00006: -0.5288222 0.3192227 0.3192227 0.3192227 0.5424333 :EIG00011: 0.5424333 0.5424333 0.8104494 0.8104494 0.8104494 :EIG00016: 0.8440361 0.8856757 0.8856757 0.8856757 1.0555497 :EIG00021: 1.0954939 1.0954939 1.6116900 1.6116900 1.6116900 :EIG00026: 1.8143579 1.8143579 1.8143579 2.2113949 2.5745177 :EIG00031: 2.5745177 2.6353457 2.6353457 2.6353457 3.0707601 :EIG00036: 3.0707601 3.0707601 3.2228786 3.2228786 3.2228786 :EIG00041: 3.3430333 3.6585348 3.6585348 3.7750101 3.7750101 :EIG00046: 3.7750101 3.7995142 3.7995142 3.8410898 3.8410898 :EIG00051: 3.8410898 3.8963159 4.1377197 4.1377197 4.1377197 :EIG00056: 4.1678931 4.2298622 4.2298622 4.2298622 4.3942902 :EIG00061: 4.3942902 4.3942902 4.5206201 4.5206201 4.5206201 :EIG00066: 4.8248465 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.20000000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.6323560 -2.6323560 -1.2040234 -1.2040234 -0.6407689 -0.6407689 -0.5288277 -0.5288277 -0.4345164 -0.4345164 -0.4345164 -0.4345164 0.3168838 0.3168838 0.3168838 0.3168838 0.3232025 0.3232025 0.5377748 0.5377748 0.5423463 0.5423463 0.5423463 0.5423463 0.7731234 0.7731234 0.7997637 0.7997637 0.7997637 0.7997637 0.8690585 0.8690585 0.8913354 0.8913354 0.8913354 0.8913354 0.9087796 0.9087796 1.0555497 1.0555497 1.0934863 1.0934863 1.0934863 1.0934863 1.5987199 1.5987199 1.5987199 1.5987199 1.6386782 1.6386782 1.7114397 1.7114397 1.8456107 1.8456107 1.8456107 1.8456107 2.2113949 2.2113949 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.432355 0.540378 1.00000000 :BAN00021: 21 0.505547 0.565047 1.00000000 :BAN00022: 22 0.505547 0.565047 1.00000000 :BAN00023: 23 0.536820 0.598653 1.00000000 :BAN00024: 24 0.536820 0.598653 1.00000000 :BAN00025: 25 0.739919 0.773233 1.00000000 :BAN00026: 26 0.739919 0.773233 1.00000000 :BAN00027: 27 0.773094 0.799764 0.93475152 :BAN00028: 28 0.773094 0.799764 0.93475152 :BAN00029: 29 0.782435 0.799764 0.06524848 :BAN00030: 30 0.782435 0.799764 0.06524848 :BAN00031: 31 0.817964 0.869815 0.00000000 :BAN00032: 32 0.817964 0.869815 0.00000000 :BAN00033: 33 0.845372 0.891335 0.00000000 :BAN00034: 34 0.845372 0.891335 0.00000000 :BAN00035: 35 0.855828 0.891335 0.00000000 Energy to separate low and high energystates: 0.68992 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.28562 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.724514 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0058 5.3066 0.4575 3.9393 0.0000 0.0000 0.0000 0.0949 0.3796 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0049 -2.5155 5.3033 -0.6494 0.4527 0.3882 0.2547 0.4167 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0009 0.7951 0.0034 0.7936 0.0048 0.8120 3.6846 0.7896 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.600510 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8568 4.6633 0.0565 0.0170 0.0000 0.0000 0.0000 0.0191 0.0530 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8525 -0.5684 4.6301 0.4409 0.0451 -0.1693 0.0129 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0043 0.8015 0.0333 0.8023 0.0114 0.7848 0.0040 0.7949 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.999805 :SUM : SUM OF EIGENVALUES = -5.961433516 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.599149729 Ry :2S 001: 2S -1688.811887330 Ry :2PP001: 2P* -1628.961234260 Ry :2P 001: 2P -1315.488481131 Ry :3S 001: 3S -428.567362329 Ry :3PP001: 3P* -401.478641180 Ry :3P 001: 3P -328.831805267 Ry :3DD001: 3D* -286.536128392 Ry :3D 001: 3D -271.989220711 Ry :4S 001: 4S -109.894468085 Ry :4PP001: 4P* -97.633297729 Ry :4P 001: 4P -78.485097708 Ry :4DD001: 4D* -59.144240102 Ry :4D 001: 4D -55.650018956 Ry :5S 001: 5S -23.889655119 Ry :5PP001: 5P* -19.056830166 Ry :5P 001: 5P -14.397814009 Ry :4FF001: 4F* -30.209513546 Ry :4F 001: 4F -29.281724355 Ry :5DD001: 5D* -7.344878157 Ry :5D 001: 5D -6.648745522 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.422909615 Ry ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4447.572979 0.000000 8705638.221588 8710085.794567 :RTO002: 2 15.277500 0.000000 304.049978 319.327479 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0736034 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7212358 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6005098 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.99586 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1165908 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.1329943 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.3752075 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.3141577 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1837734 :DIS : CHARGE DISTANCE ( 0.3141577 for atom 1 spin 1) 0.2272348 :BIG check (qbig,qrms,qtot) 0.105D+00 0.166D+00 0.227D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 14.54785 DISTAN 0.0222483 :CHARG: CLM CHARGE TOTAL 15.20071 DISTAN 0.0703753 :REDuction and DMIX in Broyd: 0.7348 0.1470 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.8575 Expected 1.0000 Next 0.9609 All 1.0386 :INFO : Bounds 0.241D-01 0.200D+00 0.104D+00 0.241D-01 :DIRM : MEMORY 1/8 RESCALE 4.326 RED 0.858 PRED 1.000 NEXT 0.961 :INFO : DMIXM and Projections 0.241D-01 0.961D+00 :DIRP : |BROYD|= 0.226D-02 |PRATT|= 0.126D-01 ANGLE= 17.8 DEGREES :DIRB : |BROYD|= 0.121D-01 |PRATT|= 0.795D-01 ANGLE= 3.9 DEGREES MSEC1 MIXING SCHEME WITH 0.024 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1165464 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.1314668 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.3759934 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59688.818715 ------- PuO2.scf0 -------- --------- :ITE028: 28. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.21424E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.77083E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484930E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484930E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5948874E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5948874E-02 :DEN : DENSITY INTEGRALS = -22011.101785 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.78873 -2.78873 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.49331 -2.78873 -0.70459 v5,v5c,v5x -3.49331 -2.78873 -0.70459 :VZERY:v0,v0c,v0x -0.82779 0.00000 -0.82779 v5,v5c,v5x -0.82779 0.00000 -0.82779 :VZERX:v0,v0c,v0x -0.82779 0.00000 -0.82779 v5,v5c,v5x -0.82779 0.00000 -0.82779 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6845 E(BOTTOM)= -3.139 E(TOP)= -2.230 LOCAL ORBITAL :E1_0001: E( 1)= -0.5250 E(BOTTOM)= -1.484 E(TOP)= 0.434 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4300 E(BOTTOM)= 0.430 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4550 E(BOTTOM)= 0.455 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6230 E(BOTTOM)= -1.150 E(TOP)= -0.096 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6331990 -0.6402256 -0.6107385 -0.6107385 -0.6107385 :EIG00006: -0.5281914 0.3196136 0.3196136 0.3196136 0.5426941 :EIG00011: 0.5426941 0.5426941 0.8094712 0.8094712 0.8094712 :EIG00016: 0.8430794 0.8850442 0.8850442 0.8850442 1.0557014 :EIG00021: 1.0952817 1.0952817 1.6117402 1.6117402 1.6117402 :EIG00026: 1.8143467 1.8143467 1.8143467 2.2114052 2.5744482 :EIG00031: 2.5744482 2.6354771 2.6354771 2.6354771 3.0707262 :EIG00036: 3.0707262 3.0707262 3.2227111 3.2227111 3.2227111 :EIG00041: 3.3431584 3.6583674 3.6583674 3.7750603 3.7750603 :EIG00046: 3.7750603 3.7997993 3.7997993 3.8410091 3.8410091 :EIG00051: 3.8410091 3.8962392 4.1378637 4.1378637 4.1378637 :EIG00056: 4.1678355 4.2299147 4.2299147 4.2299147 4.3941843 :EIG00061: 4.3941843 4.3941843 4.5203866 4.5203866 4.5203866 :EIG00066: 4.8247427 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.20000000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.6331990 -2.6331990 -1.2047541 -1.2047541 -0.6402256 -0.6402256 -0.5281969 -0.5281969 -0.4350721 -0.4350721 -0.4350721 -0.4350721 0.3172706 0.3172706 0.3172706 0.3172706 0.3235998 0.3235998 0.5381133 0.5381133 0.5425456 0.5425456 0.5425456 0.5425456 0.7721356 0.7721356 0.7988893 0.7988893 0.7988893 0.7988893 0.8681074 0.8681074 0.8906471 0.8906471 0.8906471 0.8906471 0.9081005 0.9081005 1.0557014 1.0557014 1.0932739 1.0932739 1.0932739 1.0932739 1.5987643 1.5987643 1.5987643 1.5987643 1.6387407 1.6387407 1.7113889 1.7113889 1.8456114 1.8456114 1.8456114 1.8456114 2.2114052 2.2114052 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.432728 0.540655 1.00000000 :BAN00021: 21 0.505860 0.565431 1.00000000 :BAN00022: 22 0.505860 0.565431 1.00000000 :BAN00023: 23 0.537048 0.599080 1.00000000 :BAN00024: 24 0.537048 0.599080 1.00000000 :BAN00025: 25 0.738993 0.772294 1.00000000 :BAN00026: 26 0.738993 0.772294 1.00000000 :BAN00027: 27 0.772222 0.798889 0.93521223 :BAN00028: 28 0.772222 0.798889 0.93521223 :BAN00029: 29 0.781513 0.798889 0.06478777 :BAN00030: 30 0.781513 0.798889 0.06478777 :BAN00031: 31 0.817067 0.868878 0.00000000 :BAN00032: 32 0.817067 0.868878 0.00000000 :BAN00033: 33 0.844473 0.890647 0.00000000 :BAN00034: 34 0.844473 0.890647 0.00000000 :BAN00035: 35 0.854943 0.890647 0.00000000 Energy to separate low and high energystates: 0.68899 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.28474 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.726607 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0059 5.3070 0.4583 3.9401 0.0000 0.0000 0.0000 0.0951 0.3803 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0050 -2.5163 5.3037 -0.6500 0.4535 0.3885 0.2552 0.4161 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0009 0.7942 0.0034 0.7928 0.0048 0.8112 3.6849 0.7887 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.597219 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8567 4.6602 0.0565 0.0170 0.0000 0.0000 0.0000 0.0191 0.0530 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8524 -0.5678 4.6269 0.4415 0.0452 -0.1691 0.0129 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0043 0.8006 0.0333 0.8014 0.0114 0.7840 0.0040 0.7940 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.996050 :SUM : SUM OF EIGENVALUES = -5.968486290 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.600981043 Ry :2S 001: 2S -1688.813724464 Ry :2PP001: 2P* -1628.963070235 Ry :2P 001: 2P -1315.490318115 Ry :3S 001: 3S -428.569178393 Ry :3PP001: 3P* -401.480461013 Ry :3P 001: 3P -328.833614468 Ry :3DD001: 3D* -286.537949433 Ry :3D 001: 3D -271.991039298 Ry :4S 001: 4S -109.896160697 Ry :4PP001: 4P* -97.634991721 Ry :4P 001: 4P -78.486766711 Ry :4DD001: 4D* -59.145912619 Ry :4D 001: 4D -55.651684380 Ry :5S 001: 5S -23.891143033 Ry :5PP001: 5P* -19.058300399 Ry :5P 001: 5P -14.399225086 Ry :4FF001: 4F* -30.211192374 Ry :4F 001: 4F -29.283399502 Ry :5DD001: 5D* -7.346221347 Ry :5D 001: 5D -6.650065951 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.421607123 Ry ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4448.191192 0.000000 8705638.540932 8710086.732124 :RTO002: 2 15.274083 0.000000 304.049409 319.323493 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0743375 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7233307 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5972191 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.99211 1.00007 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1165464 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.1314668 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.3759934 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.3114712 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1802691 :DIS : CHARGE DISTANCE ( 0.3114712 for atom 1 spin 1) 0.2240031 :BIG check (qbig,qrms,qtot) 0.104D+00 0.164D+00 0.224D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 14.54852 DISTAN 0.0225715 :CHARG: CLM CHARGE TOTAL 15.20069 DISTAN 0.0695116 :REDuction and DMIX in Broyd: 0.7389 0.1478 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 1.0012 Expected 0.9609 Next 0.2438 All 0.9885 :INFO : Bounds 0.244D-01 0.200D+00 0.410D+00 0.244D-01 :DIRM : MEMORY 2/8 RESCALE 4.550 RED 1.001 PRED 0.961 NEXT 0.244 :INFO : DMIXM and Projections 0.244D-01 0.244D+00 :DIRP : |BROYD|= 0.165D+00 |PRATT|= 0.136D-01 ANGLE= 32.1 DEGREES :DIRB : |BROYD|= 0.601D+00 |PRATT|= 0.796D-01 ANGLE= 10.3 DEGREES MSEC1 MIXING SCHEME WITH 0.024 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1221140 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.0547347 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4115756 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59688.823841 ------- PuO2.scf0 -------- --------- :ITE029: 29. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.20606E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.77903E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5583670E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5583670E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6178312E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6178312E-02 :DEN : DENSITY INTEGRALS = -22004.998537 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.83657 -2.83657 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53864 -2.83657 -0.70207 v5,v5c,v5x -3.53864 -2.83657 -0.70207 :VZERY:v0,v0c,v0x -0.82862 0.00000 -0.82862 v5,v5c,v5x -0.82862 0.00000 -0.82862 :VZERX:v0,v0c,v0x -0.82862 0.00000 -0.82862 v5,v5c,v5x -0.82862 0.00000 -0.82862 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7260 E(BOTTOM)= -3.176 E(TOP)= -2.276 LOCAL ORBITAL :E1_0001: E( 1)= -0.5600 E(BOTTOM)= -1.512 E(TOP)= 0.392 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3900 E(BOTTOM)= 0.390 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.435 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5930 E(BOTTOM)= -1.124 E(TOP)= -0.062 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6738405 -0.6395613 -0.6395613 -0.6395613 -0.6146389 :EIG00006: -0.4986250 0.3379558 0.3379558 0.3379558 0.5515624 :EIG00011: 0.5515624 0.5515624 0.7623179 0.7623179 0.7623179 :EIG00016: 0.7970308 0.8574388 0.8574388 0.8574388 1.0637997 :EIG00021: 1.0856665 1.0856665 1.6140014 1.6140014 1.6140014 :EIG00026: 1.8152020 1.8152020 1.8152020 2.2128135 2.5719454 :EIG00031: 2.5719454 2.6426178 2.6426178 2.6426178 3.0702430 :EIG00036: 3.0702430 3.0702430 3.2199477 3.2199477 3.2199477 :EIG00041: 3.3533162 3.6517267 3.6517267 3.7785345 3.7785345 :EIG00046: 3.7785345 3.8140571 3.8140571 3.8379101 3.8379101 :EIG00051: 3.8379101 3.8935113 4.1464811 4.1464811 4.1464811 :EIG00056: 4.1661070 4.2333498 4.2333498 4.2333498 4.3942997 :EIG00061: 4.3942997 4.3942997 4.5185076 4.5185076 4.5185076 :EIG00066: 4.8275641 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.24000000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.6738405 -2.6738405 -1.2397705 -1.2397705 -0.6146389 -0.6146389 -0.4986322 -0.4986322 -0.4615871 -0.4615871 -0.4615871 -0.4615871 0.3354116 0.3354116 0.3354116 0.3354116 0.3422588 0.3422588 0.5478572 0.5478572 0.5478572 0.5478572 0.5513584 0.5513584 0.7246918 0.7246918 0.7572411 0.7572411 0.7572411 0.7572411 0.8221975 0.8221975 0.8604851 0.8604851 0.8604851 0.8604851 0.8773786 0.8773786 1.0637997 1.0637997 1.0836495 1.0836495 1.0836495 1.0836495 1.6007787 1.6007787 1.6007787 1.6007787 1.6415464 1.6415464 1.7102353 1.7102353 1.8470676 1.8470676 1.8470676 1.8470676 2.2128135 2.2128135 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.449277 0.550906 1.00000000 :BAN00021: 21 0.518806 0.580370 1.00000000 :BAN00022: 22 0.518806 0.580370 1.00000000 :BAN00023: 23 0.544388 0.615999 1.00000000 :BAN00024: 24 0.544388 0.615999 1.00000000 :BAN00025: 25 0.693718 0.727188 1.00000000 :BAN00026: 26 0.693718 0.727188 1.00000000 :BAN00027: 27 0.728070 0.757241 0.95625229 :BAN00028: 28 0.728070 0.757241 0.95625229 :BAN00029: 29 0.737692 0.757241 0.04374771 :BAN00030: 30 0.737692 0.757241 0.04374771 :BAN00031: 31 0.773494 0.824880 0.00000000 :BAN00032: 32 0.773494 0.824880 0.00000000 :BAN00033: 33 0.801063 0.860485 0.00000000 :BAN00034: 34 0.801063 0.860485 0.00000000 :BAN00035: 35 0.813020 0.860485 0.00000000 Energy to separate low and high energystates: 0.64372 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.24356 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.836173 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0109 5.3258 0.4986 3.9857 0.0000 0.0000 0.0000 0.1059 0.4098 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0099 -2.5508 5.3222 -0.6792 0.4934 0.3942 0.2965 0.4527 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0009 0.7534 0.0036 0.7527 0.0052 0.7717 3.6892 0.7472 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.510681 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8513 4.5795 0.0561 0.0169 0.0000 0.0000 0.0000 0.0193 0.0527 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8468 -0.5399 4.5427 0.4595 0.0458 -0.1582 0.0131 -0.3024 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0045 0.7588 0.0368 0.7622 0.0103 0.7426 0.0038 0.7524 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.982950 :SUM : SUM OF EIGENVALUES = -6.150403935 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.688563137 Ry :2S 001: 2S -1688.901784154 Ry :2PP001: 2P* -1629.051025425 Ry :2P 001: 2P -1315.578370376 Ry :3S 001: 3S -428.656528327 Ry :3PP001: 3P* -401.567968109 Ry :3P 001: 3P -328.920654415 Ry :3DD001: 3D* -286.625509065 Ry :3D 001: 3D -272.078496234 Ry :4S 001: 4S -109.977827437 Ry :4PP001: 4P* -97.716720503 Ry :4P 001: 4P -78.567337371 Ry :4DD001: 4D* -59.226646249 Ry :4D 001: 4D -55.732090017 Ry :5S 001: 5S -23.963259147 Ry :5PP001: 5P* -19.129562600 Ry :5P 001: 5P -14.467652864 Ry :4FF001: 4F* -30.292238483 Ry :4F 001: 4F -29.364274716 Ry :5DD001: 5D* -7.411358402 Ry :5D 001: 5D -6.714098950 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.362574400 Ry ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4479.478271 0.000000 8705653.272075 8710132.750346 :RTO002: 2 15.121088 0.000000 304.025336 319.146423 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1247410 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.8329784 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5106806 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.97908 1.00019 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1221140 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.0547347 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4115756 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1764380 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0775182 :DIS : CHARGE DISTANCE ( 0.1764380 for atom 1 spin 1) 0.1104915 :BIG check (qbig,qrms,qtot) 0.588D-01 0.848D-01 0.110D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 14.61734 DISTAN 0.0200739 :CHARG: CLM CHARGE TOTAL 15.19960 DISTAN 0.0359186 :REDuction and DMIX in Broyd: 0.9017 0.1803 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.7273 Expected 0.2438 Next 0.5452 All 0.5301 :INFO : Bounds 0.459D-01 0.200D+00 0.183D+00 0.459D-01 :DIRM : MEMORY 3/8 RESCALE 4.361 RED 0.727 PRED 0.244 NEXT 0.545 :INFO : DMIXM and Projections 0.459D-01 0.545D+00 :DIRP : |BROYD|= 0.112D+00 |PRATT|= 0.218D-01 ANGLE= 15.8 DEGREES :DIRB : |BROYD|= 0.385D+00 |PRATT|= 0.795D-01 ANGLE= 10.4 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1278327 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.0050179 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4335747 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59688.911571 ------- PuO2.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.20080E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.78441E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5642156E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5642156E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6336117E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6336117E-02 :DEN : DENSITY INTEGRALS = -22001.327414 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86678 -2.86678 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.56723 -2.86678 -0.70045 v5,v5c,v5x -3.56723 -2.86678 -0.70045 :VZERY:v0,v0c,v0x -0.82929 0.00000 -0.82929 v5,v5c,v5x -0.82929 0.00000 -0.82929 :VZERX:v0,v0c,v0x -0.82929 0.00000 -0.82929 v5,v5c,v5x -0.82929 0.00000 -0.82929 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7520 E(BOTTOM)= -3.199 E(TOP)= -2.305 LOCAL ORBITAL :E1_0001: E( 1)= -0.5820 E(BOTTOM)= -1.530 E(TOP)= 0.366 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3600 E(BOTTOM)= 0.360 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4200 E(BOTTOM)= 0.420 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5750 E(BOTTOM)= -1.110 E(TOP)= -0.040 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6994729 -0.6578709 -0.6578709 -0.6578709 -0.5997451 :EIG00006: -0.4814149 0.3483369 0.3483369 0.3483369 0.5525027 :EIG00011: 0.5525027 0.5525027 0.7327523 0.7327523 0.7327523 :EIG00016: 0.7682379 0.8432401 0.8432401 0.8432401 1.0686869 :EIG00021: 1.0794256 1.0794256 1.6146716 1.6146716 1.6146716 :EIG00026: 1.8158291 1.8158291 1.8158291 2.2136370 2.5702859 :EIG00031: 2.5702859 2.6469276 2.6469276 2.6469276 3.0697655 :EIG00036: 3.0697655 3.0697655 3.2188323 3.2188323 3.2188323 :EIG00041: 3.3596296 3.6476734 3.6476734 3.7805783 3.7805783 :EIG00046: 3.7805783 3.8226273 3.8226273 3.8358317 3.8358317 :EIG00051: 3.8358317 3.8917705 4.1517781 4.1517781 4.1517781 :EIG00056: 4.1649662 4.2353889 4.2353889 4.2353889 4.3949585 :EIG00061: 4.3949585 4.3949585 4.5184759 4.5184759 4.5184759 :EIG00066: 4.8302118 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.26500000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.6994729 -2.6994729 -1.2619133 -1.2619133 -0.5997451 -0.5997451 -0.4814234 -0.4814234 -0.4784777 -0.4784777 -0.4784777 -0.4784777 0.3456628 0.3456628 0.3456628 0.3456628 0.3528427 0.3528427 0.5459333 0.5459333 0.5459333 0.5459333 0.5556802 0.5556802 0.6949993 0.6949993 0.7313951 0.7313951 0.7313951 0.7313951 0.7934455 0.7934455 0.8450961 0.8450961 0.8450961 0.8450961 0.8604993 0.8604993 1.0686869 1.0686869 1.0774034 1.0774034 1.0774034 1.0774034 1.6013068 1.6013068 1.6013068 1.6013068 1.6425393 1.6425393 1.7096356 1.7096356 1.8480575 1.8480575 1.8480575 1.8480575 2.2136370 2.2136370 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.457512 0.554032 1.00000000 :BAN00021: 21 0.523803 0.588842 1.00000000 :BAN00022: 22 0.523803 0.588842 1.00000000 :BAN00023: 23 0.545665 0.620269 1.00000000 :BAN00024: 24 0.545665 0.620269 1.00000000 :BAN00025: 25 0.664763 0.699626 1.00000000 :BAN00026: 26 0.664763 0.699626 1.00000000 :BAN00027: 27 0.700465 0.731395 0.96269468 :BAN00028: 28 0.700465 0.731395 0.96269468 :BAN00029: 29 0.711691 0.735931 0.03730532 :BAN00030: 30 0.711691 0.735931 0.03730532 :BAN00031: 31 0.745840 0.798037 0.00000000 :BAN00032: 32 0.745840 0.798037 0.00000000 :BAN00033: 33 0.773845 0.845096 0.00000000 :BAN00034: 34 0.773845 0.845096 0.00000000 :BAN00035: 35 0.787840 0.845096 0.00000000 Energy to separate low and high energystates: 0.25437 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.21896 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.907106 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0138 5.3373 0.5246 4.0161 0.0000 0.0000 0.0000 0.1131 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: 1.9458 -2.6773 5.0190 -0.7729 0.0366 -0.4953 0.0166 -0.4681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0680 0.4630 0.3183 0.4988 0.4880 0.4713 3.9995 0.7063 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.458429 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8480 4.5307 0.0560 0.0168 0.0000 0.0000 0.0000 0.0195 0.0525 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8225 -0.5349 0.1073 -0.6057 0.0237 -0.7463 0.0079 -0.8311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0255 0.5133 4.4234 0.4956 0.0322 0.5526 0.0089 0.5894 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.979183 :SUM : SUM OF EIGENVALUES = -6.307425413 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.738898621 Ry :2S 001: 2S -1688.952857506 Ry :2PP001: 2P* -1629.101924915 Ry :2P 001: 2P -1315.629439420 Ry :3S 001: 3S -428.707929194 Ry :3PP001: 3P* -401.619399148 Ry :3P 001: 3P -328.971930382 Ry :3DD001: 3D* -286.676956193 Ry :3D 001: 3D -272.129922516 Ry :4S 001: 4S -110.026667055 Ry :4PP001: 4P* -97.765584622 Ry :4P 001: 4P -78.615660962 Ry :4DD001: 4D* -59.275046279 Ry :4D 001: 4D -55.780338823 Ry :5S 001: 5S -24.007494513 Ry :5PP001: 5P* -19.173329743 Ry :5P 001: 5P -14.509860977 Ry :4FF001: 4F* -30.340833638 Ry :4F 001: 4F -29.412789351 Ry :5DD001: 5D* -7.451678275 Ry :5D 001: 5D -6.753783238 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.329803691 Ry ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4498.502839 0.000000 8705659.943373 8710158.446212 :RTO002: 2 15.032776 0.000000 304.014361 319.047137 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1545418 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.9039593 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4584285 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.97536 1.00022 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1278327 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.0050179 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4335747 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0943057 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0501301 :DIS : CHARGE DISTANCE ( 0.0943057 for atom 1 spin 1) 0.0648553 :BIG check (qbig,qrms,qtot) 0.314D-01 0.482D-01 0.649D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 14.67063 DISTAN 0.0202325 :CHARG: CLM CHARGE TOTAL 15.19883 DISTAN 0.0213340 :REDuction and DMIX in Broyd: 0.9783 0.1957 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.8272 Expected 0.5452 Next 0.4270 All 0.6279 :INFO : Bounds 0.732D-01 0.200D+00 0.234D+00 0.732D-01 :DIRM : MEMORY 4/8 RESCALE 3.945 RED 0.827 PRED 0.545 NEXT 0.427 :INFO : DMIXM and Projections 0.732D-01 0.427D+00 :DIRP : |BROYD|= 0.181D+00 |PRATT|= 0.317D-01 ANGLE= 7.3 DEGREES :DIRB : |BROYD|= 0.470D+00 |PRATT|= 0.790D-01 ANGLE= 7.8 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1477480 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.9671200 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4425660 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59688.996099 ------- PuO2.scf0 -------- --------- :ITE031: 31. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.19674E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.78884E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5618537E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5618537E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6492630E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6492630E-02 :DEN : DENSITY INTEGRALS = -22000.752025 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.88349 -2.88349 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.58261 -2.88349 -0.69912 v5,v5c,v5x -3.58261 -2.88349 -0.69912 :VZERY:v0,v0c,v0x -0.83075 0.00000 -0.83075 v5,v5c,v5x -0.83075 0.00000 -0.83075 :VZERX:v0,v0c,v0x -0.83075 0.00000 -0.83075 v5,v5c,v5x -0.83075 0.00000 -0.83075 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7665 E(BOTTOM)= -3.212 E(TOP)= -2.321 LOCAL ORBITAL :E1_0001: E( 1)= -0.5940 E(BOTTOM)= -1.540 E(TOP)= 0.352 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3500 E(BOTTOM)= 0.350 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5770 E(BOTTOM)= -1.110 E(TOP)= -0.044 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7132423 -0.6681909 -0.6681909 -0.6681909 -0.6011613 :EIG00006: -0.4831042 0.3467823 0.3467823 0.3467823 0.5460285 :EIG00011: 0.5460285 0.5460285 0.7187075 0.7187075 0.7187075 :EIG00016: 0.7547768 0.8323406 0.8323406 0.8323406 1.0688359 :EIG00021: 1.0755629 1.0755629 1.6087309 1.6087309 1.6087309 :EIG00026: 1.8152175 1.8152175 1.8152175 2.2137265 2.5680646 :EIG00031: 2.5680646 2.6461985 2.6461985 2.6461985 3.0662961 :EIG00036: 3.0662961 3.0662961 3.2175782 3.2175782 3.2175782 :EIG00041: 3.3576441 3.6456745 3.6456745 3.7792890 3.7792890 :EIG00046: 3.7792890 3.8238645 3.8238645 3.8339078 3.8339078 :EIG00051: 3.8339078 3.8898703 4.1527511 4.1527511 4.1527511 :EIG00056: 4.1642807 4.2354257 4.2354257 4.2354257 4.3945738 :EIG00061: 4.3945738 4.3945738 4.5173807 4.5173807 4.5173807 :EIG00066: 4.8301700 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.27750000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.7132423 -2.7132423 -1.2740937 -1.2740937 -0.6011613 -0.6011613 -0.4881060 -0.4881060 -0.4881060 -0.4881060 -0.4831129 -0.4831129 0.3440841 0.3440841 0.3440841 0.3440841 0.3513232 0.3513232 0.5385533 0.5385533 0.5385533 0.5385533 0.5502542 0.5502542 0.6810024 0.6810024 0.7182803 0.7182803 0.7182803 0.7182803 0.7799085 0.7799085 0.8340766 0.8340766 0.8340766 0.8340766 0.8488135 0.8488135 1.0688359 1.0688359 1.0735109 1.0735109 1.0735109 1.0735109 1.5953386 1.5953386 1.5953386 1.5953386 1.6367196 1.6367196 1.7088179 1.7088179 1.8474642 1.8474642 1.8474643 1.8474643 2.2137265 2.2137265 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.454425 0.548740 1.00000000 :BAN00021: 21 0.519218 0.584773 1.00000000 :BAN00022: 22 0.519218 0.584773 1.00000000 :BAN00023: 23 0.540662 0.613503 1.00000000 :BAN00024: 24 0.540662 0.613503 1.00000000 :BAN00025: 25 0.650411 0.687705 1.00000000 :BAN00026: 26 0.650411 0.687705 1.00000000 :BAN00027: 27 0.686375 0.718280 0.96248259 :BAN00028: 28 0.686375 0.718280 0.96248259 :BAN00029: 29 0.698703 0.724323 0.03751741 :BAN00030: 30 0.698703 0.724323 0.03751741 :BAN00031: 31 0.731996 0.784904 0.00000000 :BAN00032: 32 0.731996 0.784904 0.00000000 :BAN00033: 33 0.760192 0.834077 0.00000000 :BAN00034: 34 0.760192 0.834077 0.00000000 :BAN00035: 35 0.774754 0.834077 0.00000000 Energy to separate low and high energystates: 0.25340 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.20600 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.928916 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0143 5.3418 0.5269 4.0306 0.0000 0.0000 0.0000 0.1136 0.4310 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9463 -2.6911 5.0286 -0.7828 0.0366 -0.4976 0.0167 -0.4697 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0680 0.4567 0.3132 0.4938 0.4903 0.4718 4.0138 0.6934 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.455962 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8480 4.5289 0.0554 0.0167 0.0000 0.0000 0.0000 0.0193 0.0523 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8227 -0.5365 0.1054 -0.6158 0.0236 -0.7557 0.0079 -0.8402 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0254 0.5078 4.4235 0.4917 0.0319 0.5464 0.0088 0.5815 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.980851 :SUM : SUM OF EIGENVALUES = -6.663930917 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.725885299 Ry :2S 001: 2S -1688.943954636 Ry :2PP001: 2P* -1629.092011350 Ry :2P 001: 2P -1315.620536920 Ry :3S 001: 3S -428.705705011 Ry :3PP001: 3P* -401.616617827 Ry :3P 001: 3P -328.970218337 Ry :3DD001: 3D* -286.674042934 Ry :3D 001: 3D -272.127363196 Ry :4S 001: 4S -110.031422520 Ry :4PP001: 4P* -97.770233858 Ry :4P 001: 4P -78.621577032 Ry :4DD001: 4D* -59.280790634 Ry :4D 001: 4D -55.786459947 Ry :5S 001: 5S -24.021570828 Ry :5PP001: 5P* -19.187737106 Ry :5P 001: 5P -14.525323560 Ry :4FF001: 4F* -30.346687252 Ry :4F 001: 4F -29.418824366 Ry :5DD001: 5D* -7.467626263 Ry :5D 001: 5D -6.769877784 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.348385178 Ry ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4504.137535 0.000000 8705641.764934 8710145.902468 :RTO002: 2 15.057738 0.000000 304.042678 319.100416 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1393341 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.9257828 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4559619 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.97704 1.00021 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1477480 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.9671200 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4425660 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0435428 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0190202 :DIS : CHARGE DISTANCE ( 0.0435428 for atom 1 spin 1) 0.0271944 :BIG check (qbig,qrms,qtot) 0.145D-01 0.209D-01 0.272D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 14.78014 DISTAN 0.0150410 :CHARG: CLM CHARGE TOTAL 15.19768 DISTAN 0.0095350 :REDuction and DMIX in Broyd: 1.0471 0.2000 :INFO : Dynamic rescale 0.345D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.6134 Expected 0.4270 Next 0.5583 All 0.4949 :INFO : Bounds 0.146D+00 0.200D+00 0.179D+00 0.146D+00 :DIRM : MEMORY 5/8 RESCALE 3.448 RED 0.613 PRED 0.427 NEXT 0.558 :INFO : DMIXM and Projections 0.146D+00 0.558D+00 :DIRP : |BROYD|= 0.111D+00 |PRATT|= 0.412D-01 ANGLE= 13.8 DEGREES :DIRB : |BROYD|= 0.280D+00 |PRATT|= 0.767D-01 ANGLE= 16.0 DEGREES MSEC1 MIXING SCHEME WITH 0.146 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1563898 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.9472112 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4481995 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59689.173160 ------- PuO2.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.19418E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79107E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5595272E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5595272E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6590688E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6590688E-02 :DEN : DENSITY INTEGRALS = -22000.785163 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89255 -2.89255 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.59049 -2.89255 -0.69794 v5,v5c,v5x -3.59049 -2.89255 -0.69794 :VZERY:v0,v0c,v0x -0.83139 0.00000 -0.83139 v5,v5c,v5x -0.83139 0.00000 -0.83139 :VZERX:v0,v0c,v0x -0.83139 0.00000 -0.83139 v5,v5c,v5x -0.83139 0.00000 -0.83139 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7725 E(BOTTOM)= -3.217 E(TOP)= -2.328 LOCAL ORBITAL :E1_0001: E( 1)= -0.5990 E(BOTTOM)= -1.544 E(TOP)= 0.346 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6700 E(BOTTOM)= 0.345 E(TOP)= 0.995 APW+lo :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.405 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5770 E(BOTTOM)= -1.110 E(TOP)= -0.044 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7194476 -0.6730056 -0.6730056 -0.6730056 -0.6019817 :EIG00006: -0.4837070 0.3458895 0.3458895 0.3458895 0.5429138 :EIG00011: 0.5429138 0.5429138 0.7124556 0.7124556 0.7124556 :EIG00016: 0.7487156 0.8268385 0.8268385 0.8268385 1.0687998 :EIG00021: 1.0736175 1.0736175 1.6058438 1.6058438 1.6058438 :EIG00026: 1.8123495 1.8123495 1.8123495 2.2138650 2.5669018 :EIG00031: 2.5669018 2.6456975 2.6456975 2.6456975 3.0594582 :EIG00036: 3.0594582 3.0594582 3.1822673 3.1822673 3.1822673 :EIG00041: 3.3286518 3.6446478 3.6446478 3.7786299 3.7786299 :EIG00046: 3.7786299 3.8243444 3.8243444 3.8328096 3.8328096 :EIG00051: 3.8328096 3.8890111 4.1434122 4.1434122 4.1434122 :EIG00056: 4.1639460 4.2352989 4.2352989 4.2352989 4.3622499 :EIG00061: 4.3622499 4.3622499 4.4537307 4.4537307 4.4537307 :EIG00066: 4.7760732 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.28250000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.7194476 -2.7194476 -1.2796887 -1.2796887 -0.6019817 -0.6019817 -0.4926200 -0.4926200 -0.4926199 -0.4926199 -0.4837153 -0.4837153 0.3431806 0.3431806 0.3431806 0.3431806 0.3504458 0.3504458 0.5349328 0.5349328 0.5349328 0.5349328 0.5475970 0.5475970 0.6740018 0.6740018 0.7121452 0.7121452 0.7121452 0.7121452 0.7743608 0.7743608 0.8286579 0.8286579 0.8286579 0.8286579 0.8435655 0.8435655 1.0687998 1.0687998 1.0715513 1.0715513 1.0715513 1.0715513 1.5924405 1.5924405 1.5924405 1.5924405 1.6338856 1.6338856 1.7065548 1.7065548 1.8443516 1.8443516 1.8443516 1.8443516 2.2138650 2.2138650 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.452881 0.546276 1.00000000 :BAN00021: 21 0.516890 0.583205 1.00000000 :BAN00022: 22 0.516890 0.583205 1.00000000 :BAN00023: 23 0.538168 0.609919 1.00000000 :BAN00024: 24 0.538168 0.609919 1.00000000 :BAN00025: 25 0.643298 0.682107 1.00000000 :BAN00026: 26 0.643298 0.682107 1.00000000 :BAN00027: 27 0.679308 0.712145 0.96246240 :BAN00028: 28 0.679308 0.712145 0.96246240 :BAN00029: 29 0.692775 0.718711 0.03753760 :BAN00030: 30 0.692775 0.718711 0.03753760 :BAN00031: 31 0.726149 0.779417 0.00000000 :BAN00032: 32 0.726149 0.779417 0.00000000 :BAN00033: 33 0.754441 0.828658 0.00000000 :BAN00034: 34 0.754441 0.828658 0.00000000 :BAN00035: 35 0.769230 0.828658 0.00000000 Energy to separate low and high energystates: 0.25279 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.19976 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.947551 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0144 5.3434 0.5280 4.0465 0.0000 0.0000 0.0000 0.1136 0.4321 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9465 -2.6974 5.0329 -0.7875 0.0366 -0.4988 0.0172 -0.4708 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0679 0.4511 0.3105 0.4986 0.4914 0.4666 4.0293 0.6874 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.452673 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8478 4.5262 0.0551 0.0166 0.0000 0.0000 0.0000 0.0192 0.0521 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8226 -0.5373 0.1045 -0.6206 0.0235 -0.7601 0.0078 -0.8446 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0252 0.5067 4.4217 0.4893 0.0316 0.5427 0.0088 0.5774 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.984522 :SUM : SUM OF EIGENVALUES = -6.835892203 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.713852630 Ry :2S 001: 2S -1688.934321345 Ry :2PP001: 2P* -1629.081793510 Ry :2P 001: 2P -1315.610903783 Ry :3S 001: 3S -428.699852085 Ry :3PP001: 3P* -401.610451921 Ry :3P 001: 3P -328.964648805 Ry :3DD001: 3D* -286.667807201 Ry :3D 001: 3D -272.121325984 Ry :4S 001: 4S -110.029468434 Ry :4PP001: 4P* -97.768221934 Ry :4P 001: 4P -78.620304715 Ry :4DD001: 4D* -59.279428796 Ry :4D 001: 4D -55.785321191 Ry :5S 001: 5S -24.025597827 Ry :5PP001: 5P* -19.192031668 Ry :5P 001: 5P -14.530477705 Ry :4FF001: 4F* -30.345408390 Ry :4F 001: 4F -29.417652521 Ry :5DD001: 5D* -7.473336525 Ry :5D 001: 5D -6.775763718 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.358479908 Ry ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4505.833886 0.000000 8705630.519841 8710136.353727 :RTO002: 2 15.069813 0.000000 304.057853 319.127666 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1309495 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.9444205 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4526727 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.98072 1.00018 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1563898 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.9472112 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4481995 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0485083 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0034219 :DIS : CHARGE DISTANCE ( 0.0485083 for atom 1 spin 1) 0.0184507 :BIG check (qbig,qrms,qtot) 0.162D-01 0.199D-01 0.185D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 14.86084 DISTAN 0.0102341 :CHARG: CLM CHARGE TOTAL 15.19712 DISTAN 0.0088048 :REDuction and DMIX in Broyd: 1.0610 0.2000 :INFO : Dynamic rescale 0.331D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.8111 Expected 0.5583 Next 0.6387 All 0.8642 :INFO : Bounds 0.169D+00 0.200D+00 0.157D+00 0.157D+00 :DIRM : MEMORY 6/8 RESCALE 3.306 RED 0.811 PRED 0.558 NEXT 0.639 :INFO : DMIXM and Projections 0.157D+00 0.639D+00 :DIRP : |BROYD|= 0.433D-02 |PRATT|= 0.288D-01 ANGLE= 152.3 DEGREES :DIRB : |BROYD|= 0.225D-01 |PRATT|= 0.701D-01 ANGLE= 151.2 DEGREES MSEC1 MIXING SCHEME WITH 0.157 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1567668 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.9460617 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4485857 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59689.261924 ------- PuO2.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.19412E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79120E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5618050E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5618050E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6592947E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6592947E-02 :DEN : DENSITY INTEGRALS = -22000.520576 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89317 -2.89317 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.59116 -2.89317 -0.69798 v5,v5c,v5x -3.59116 -2.89317 -0.69798 :VZERY:v0,v0c,v0x -0.83142 0.00000 -0.83142 v5,v5c,v5x -0.83142 0.00000 -0.83142 :VZERX:v0,v0c,v0x -0.83142 0.00000 -0.83142 v5,v5c,v5x -0.83142 0.00000 -0.83142 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7740 E(BOTTOM)= -3.219 E(TOP)= -2.329 LOCAL ORBITAL :E1_0001: E( 1)= -0.6000 E(BOTTOM)= -1.544 E(TOP)= 0.344 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6675 E(BOTTOM)= 0.340 E(TOP)= 0.995 APW+lo :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.405 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5770 E(BOTTOM)= -1.110 E(TOP)= -0.044 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7206668 -0.6738376 -0.6738376 -0.6738376 -0.6016626 :EIG00006: -0.4833305 0.3460953 0.3460953 0.3460953 0.5425555 :EIG00011: 0.5425555 0.5425555 0.7108891 0.7108891 0.7108891 :EIG00016: 0.7471393 0.8260215 0.8260215 0.8260215 1.0688865 :EIG00021: 1.0733310 1.0733310 1.6056631 1.6056631 1.6056631 :EIG00026: 1.8122994 1.8122994 1.8122994 2.2137843 2.5667642 :EIG00031: 2.5667642 2.6457648 2.6457648 2.6457648 3.0593000 :EIG00036: 3.0593000 3.0593000 3.1822177 3.1822177 3.1822177 :EIG00041: 3.3287844 3.6444360 3.6444360 3.7785691 3.7785691 :EIG00046: 3.7785691 3.8245547 3.8245547 3.8327196 3.8327196 :EIG00051: 3.8327196 3.8888258 4.1435412 4.1435412 4.1435412 :EIG00056: 4.1638529 4.2353319 4.2353319 4.2353319 4.3623216 :EIG00061: 4.3623216 4.3623216 4.4538031 4.4538031 4.4538031 :EIG00066: 4.7762283 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.28250000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.7206668 -2.7206668 -1.2807190 -1.2807190 -0.6016626 -0.6016626 -0.4933897 -0.4933897 -0.4933897 -0.4933897 -0.4833389 -0.4833389 0.3433822 0.3433822 0.3433822 0.3433822 0.3506581 0.3506581 0.5344308 0.5344308 0.5344308 0.5344308 0.5473973 0.5473973 0.6724105 0.6724105 0.7107466 0.7107466 0.7107466 0.7107466 0.7728035 0.7728035 0.8278025 0.8278025 0.8278025 0.8278025 0.8426249 0.8426249 1.0688865 1.0688865 1.0712636 1.0712636 1.0712636 1.0712636 1.5922541 1.5922541 1.5922541 1.5922541 1.6337188 1.6337188 1.7064539 1.7064539 1.8443131 1.8443131 1.8443131 1.8443131 2.2137843 2.2137843 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.452920 0.546054 1.00000000 :BAN00021: 21 0.516754 0.583499 1.00000000 :BAN00022: 22 0.516754 0.583499 1.00000000 :BAN00023: 23 0.538005 0.609505 1.00000000 :BAN00024: 24 0.538005 0.609505 1.00000000 :BAN00025: 25 0.641778 0.680905 1.00000000 :BAN00026: 26 0.641778 0.680905 1.00000000 :BAN00027: 27 0.677875 0.710747 0.96261236 :BAN00028: 28 0.677875 0.710747 0.96261236 :BAN00029: 29 0.691423 0.717611 0.03738764 :BAN00030: 30 0.691423 0.717611 0.03738764 :BAN00031: 31 0.724702 0.777943 0.00000000 :BAN00032: 32 0.724702 0.777943 0.00000000 :BAN00033: 33 0.753004 0.827803 0.00000000 :BAN00034: 34 0.753004 0.827803 0.00000000 :BAN00035: 35 0.767921 0.827803 0.00000000 Energy to separate low and high energystates: 0.25297 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.19843 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.949184 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0145 5.3439 0.5289 4.0466 0.0000 0.0000 0.0000 0.1138 0.4328 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9466 -2.6986 5.0339 -0.7883 0.0367 -0.4985 0.0172 -0.4705 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0679 0.4538 0.3100 0.4980 0.4922 0.4662 4.0294 0.6861 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.451075 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8477 4.5248 0.0551 0.0166 0.0000 0.0000 0.0000 0.0192 0.0520 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8225 -0.5369 0.1043 -0.6214 0.0235 -0.7609 0.0078 -0.8453 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0252 0.5067 4.4205 0.4891 0.0316 0.5423 0.0088 0.5765 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.983244 :SUM : SUM OF EIGENVALUES = -6.857426636 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.717619725 Ry :2S 001: 2S -1688.938090965 Ry :2PP001: 2P* -1629.085562029 Ry :2P 001: 2P -1315.614673059 Ry :3S 001: 3S -428.703575663 Ry :3PP001: 3P* -401.614183837 Ry :3P 001: 3P -328.968357317 Ry :3DD001: 3D* -286.671540979 Ry :3D 001: 3D -272.125054417 Ry :4S 001: 4S -110.032908876 Ry :4PP001: 4P* -97.771665121 Ry :4P 001: 4P -78.623684246 Ry :4DD001: 4D* -59.282814982 Ry :4D 001: 4D -55.788688592 Ry :5S 001: 5S -24.028411011 Ry :5PP001: 5P* -19.194787231 Ry :5P 001: 5P -14.533051799 Ry :4FF001: 4F* -30.348805442 Ry :4F 001: 4F -29.421039945 Ry :5DD001: 5D* -7.475717554 Ry :5D 001: 5D -6.778081080 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.357759454 Ry ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4506.795092 0.000000 8705631.449783 8710138.244875 :RTO002: 2 15.067645 0.000000 304.057667 319.125313 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1312387 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.9460560 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4510746 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.97944 1.00019 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1567668 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.9460617 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4485857 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0519698 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0022693 :DIS : CHARGE DISTANCE ( 0.0519698 for atom 1 spin 1) 0.0188361 :BIG check (qbig,qrms,qtot) 0.173D-01 0.213D-01 0.188D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 14.85737 DISTAN 0.0107957 :CHARG: CLM CHARGE TOTAL 15.19709 DISTAN 0.0095472 :REDuction and DMIX in Broyd: 1.0584 0.2000 :INFO : Dynamic rescale 0.322D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 1.0697 Expected 0.6387 Next 0.3020 All 1.0796 :INFO : Bounds 0.145D+00 0.200D+00 0.331D+00 0.145D+00 :DIRM : MEMORY 7/8 RESCALE 3.217 RED 1.070 PRED 0.639 NEXT 0.302 :INFO : DMIXM and Projections 0.145D+00 0.302D+00 :DIRP : |BROYD|= 0.707D-01 |PRATT|= 0.273D-01 ANGLE= 14.7 DEGREES :DIRB : |BROYD|= 0.301D+00 |PRATT|= 0.698D-01 ANGLE= 16.5 DEGREES MSEC1 MIXING SCHEME WITH 0.145 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1475289 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.9512476 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4506118 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59689.274106 ------- PuO2.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.19343E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79035E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5262980E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5262980E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6609930E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6609930E-02 :DEN : DENSITY INTEGRALS = -22003.259764 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89314 -2.89314 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.58998 -2.89314 -0.69684 v5,v5c,v5x -3.58998 -2.89314 -0.69684 :VZERY:v0,v0c,v0x -0.83084 0.00000 -0.83084 v5,v5c,v5x -0.83084 0.00000 -0.83084 :VZERX:v0,v0c,v0x -0.83084 0.00000 -0.83084 v5,v5c,v5x -0.83084 0.00000 -0.83084 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7625 E(BOTTOM)= -3.209 E(TOP)= -2.316 LOCAL ORBITAL :E1_0001: E( 1)= -0.5910 E(BOTTOM)= -1.538 E(TOP)= 0.356 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3550 E(BOTTOM)= 0.355 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5760 E(BOTTOM)= -1.110 E(TOP)= -0.042 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7091873 -0.6662474 -0.6662474 -0.6662474 -0.6003221 :EIG00006: -0.4822971 0.3473165 0.3473165 0.3473165 0.5485284 :EIG00011: 0.5485284 0.5485284 0.7268221 0.7268221 0.7268221 :EIG00016: 0.7637268 0.8373868 0.8373868 0.8373868 1.0693628 :EIG00021: 1.0758768 1.0758768 1.6099028 1.6099028 1.6099028 :EIG00026: 1.8159485 1.8159485 1.8159485 2.2152718 2.5685169 :EIG00031: 2.5685169 2.6464735 2.6464735 2.6464735 3.0676557 :EIG00036: 3.0676557 3.0676557 3.2189383 3.2189383 3.2189383 :EIG00041: 3.3588106 3.6461801 3.6461801 3.7803369 3.7803369 :EIG00046: 3.7803369 3.8243953 3.8243953 3.8335145 3.8335145 :EIG00051: 3.8335145 3.8913653 4.1533326 4.1533326 4.1533326 :EIG00056: 4.1648646 4.2354710 4.2354710 4.2354710 4.3952361 :EIG00061: 4.3952361 4.3952361 4.5193766 4.5193766 4.5193766 :EIG00066: 4.8317327 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.27500000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.7091873 -2.7091873 -1.2712330 -1.2712330 -0.6003221 -0.6003221 -0.4863955 -0.4863955 -0.4863955 -0.4863955 -0.4823056 -0.4823056 0.3446183 0.3446183 0.3446183 0.3446183 0.3518577 0.3518577 0.5415454 0.5415454 0.5415454 0.5415454 0.5522784 0.5522784 0.6895505 0.6895505 0.7258076 0.7258076 0.7258076 0.7258076 0.7884842 0.7884842 0.8392910 0.8392910 0.8392910 0.8392910 0.8541064 0.8541064 1.0693628 1.0693628 1.0738296 1.0738296 1.0738296 1.0738296 1.5965193 1.5965193 1.5965193 1.5965193 1.6378646 1.6378646 1.7096611 1.7096611 1.8481664 1.8481664 1.8481664 1.8481664 2.2152718 2.2152718 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.455818 0.551308 1.00000000 :BAN00021: 21 0.520902 0.586281 1.00000000 :BAN00022: 22 0.520902 0.586281 1.00000000 :BAN00023: 23 0.542535 0.616228 1.00000000 :BAN00024: 24 0.542535 0.616228 1.00000000 :BAN00025: 25 0.657760 0.694392 1.00000000 :BAN00026: 26 0.657760 0.694392 1.00000000 :BAN00027: 27 0.693418 0.725808 0.96169270 :BAN00028: 28 0.693418 0.725808 0.96169270 :BAN00029: 29 0.705682 0.730736 0.03830730 :BAN00030: 30 0.705682 0.730736 0.03830730 :BAN00031: 31 0.738809 0.792994 0.00000000 :BAN00032: 32 0.738809 0.792994 0.00000000 :BAN00033: 33 0.767456 0.839291 0.00000000 :BAN00034: 34 0.767456 0.839291 0.00000000 :BAN00035: 35 0.781485 0.839291 0.00000000 Energy to separate low and high energystates: 0.25393 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.21317 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.918648 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0140 5.3401 0.5269 4.0223 0.0000 0.0000 0.0000 0.1138 0.4309 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9461 -2.6871 5.0262 -0.7808 0.0366 -0.4967 0.0167 -0.4681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0680 0.4541 0.3139 0.4983 0.4903 0.4726 4.0056 0.7002 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.458211 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8481 4.5308 0.0557 0.0168 0.0000 0.0000 0.0000 0.0193 0.0525 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8227 -0.5357 0.1057 -0.6141 0.0236 -0.7540 0.0079 -0.8386 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0254 0.5078 4.4251 0.4934 0.0320 0.5500 0.0089 0.5863 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.980065 :SUM : SUM OF EIGENVALUES = -6.537641539 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.683333793 Ry :2S 001: 2S -1688.903024554 Ry :2PP001: 2P* -1629.050704375 Ry :2P 001: 2P -1315.579610280 Ry :3S 001: 3S -428.667521897 Ry :3PP001: 3P* -401.578169857 Ry :3P 001: 3P -328.932335181 Ry :3DD001: 3D* -286.635546105 Ry :3D 001: 3D -272.089033842 Ry :4S 001: 4S -109.998119446 Ry :4PP001: 4P* -97.736875125 Ry :4P 001: 4P -78.589297984 Ry :4DD001: 4D* -59.248413145 Ry :4D 001: 4D -55.754410895 Ry :5S 001: 5S -23.999129744 Ry :5PP001: 5P* -19.166123672 Ry :5P 001: 5P -14.506402215 Ry :4FF001: 4F* -30.314306975 Ry :4F 001: 4F -29.386606718 Ry :5DD001: 5D* -7.451254045 Ry :5D 001: 5D -6.754338023 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.352117035 Ry ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4497.758099 0.000000 8705624.452536 8710122.210635 :RTO002: 2 15.062597 0.000000 304.050832 319.113429 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1443153 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.9154833 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4582105 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.97622 1.00022 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1475289 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.9512476 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4506118 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0470881 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0073791 :DIS : CHARGE DISTANCE ( 0.0470881 for atom 1 spin 1) 0.0206154 :BIG check (qbig,qrms,qtot) 0.157D-01 0.197D-01 0.206D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 14.92167 DISTAN 0.0072337 :CHARG: CLM CHARGE TOTAL 15.19742 DISTAN 0.0104048 :REDuction and DMIX in Broyd: 1.0596 0.2000 :INFO : Dynamic rescale 0.325D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.9046 Expected 0.3020 Next 0.1860 All 1.0356 :INFO : Bounds 0.140D+00 0.200D+00 0.538D+00 0.140D+00 :DIRM : MEMORY 8/8 RESCALE 3.245 RED 0.905 PRED 0.302 NEXT 0.186 :INFO : DMIXM and Projections 0.140D+00 0.186D+00 :DIRP : |BROYD|= 0.241D-01 |PRATT|= 0.179D-01 ANGLE= 33.8 DEGREES :DIRB : |BROYD|= 0.674D-01 |PRATT|= 0.698D-01 ANGLE= 39.6 DEGREES MSEC1 MIXING SCHEME WITH 0.140 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1490400 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.9460806 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4524397 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59689.108707 ------- PuO2.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.19275E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79089E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5305263E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5305263E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6631175E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6631175E-02 :DEN : DENSITY INTEGRALS = -22002.717115 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89563 -2.89563 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.59216 -2.89563 -0.69653 v5,v5c,v5x -3.59216 -2.89563 -0.69653 :VZERY:v0,v0c,v0x -0.83095 0.00000 -0.83095 v5,v5c,v5x -0.83095 0.00000 -0.83095 :VZERX:v0,v0c,v0x -0.83095 0.00000 -0.83095 v5,v5c,v5x -0.83095 0.00000 -0.83095 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7650 E(BOTTOM)= -3.211 E(TOP)= -2.319 LOCAL ORBITAL :E1_0001: E( 1)= -0.5940 E(BOTTOM)= -1.540 E(TOP)= 0.352 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3500 E(BOTTOM)= 0.350 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5760 E(BOTTOM)= -1.110 E(TOP)= -0.042 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7123457 -0.6685075 -0.6685075 -0.6685075 -0.6001020 :EIG00006: -0.4820100 0.3473615 0.3473615 0.3473615 0.5473080 :EIG00011: 0.5473080 0.5473080 0.7231440 0.7231440 0.7231440 :EIG00016: 0.7601193 0.8349978 0.8349978 0.8349978 1.0693850 :EIG00021: 1.0749945 1.0749945 1.6089968 1.6089968 1.6089968 :EIG00026: 1.8156699 1.8156699 1.8156699 2.2151072 2.5679657 :EIG00031: 2.5679657 2.6463555 2.6463555 2.6463555 3.0669825 :EIG00036: 3.0669825 3.0669825 3.2186968 3.2186968 3.2186968 :EIG00041: 3.3587421 3.6455390 3.6455390 3.7799683 3.7799683 :EIG00046: 3.7799683 3.8246906 3.8246906 3.8331045 3.8331045 :EIG00051: 3.8331045 3.8908192 4.1535234 4.1535234 4.1535234 :EIG00056: 4.1646397 4.2353954 4.2353954 4.2353954 4.3952177 :EIG00061: 4.3952177 4.3952177 4.5193750 4.5193750 4.5193750 :EIG00066: 4.8318938 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.27500000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.7123457 -2.7123457 -1.2739704 -1.2739704 -0.6001020 -0.6001020 -0.4885030 -0.4885030 -0.4885030 -0.4885030 -0.4820187 -0.4820187 0.3446552 0.3446552 0.3446552 0.3446552 0.3519146 0.3519146 0.5400444 0.5400444 0.5400444 0.5400444 0.5513805 0.5513805 0.6858521 0.6858521 0.7224444 0.7224444 0.7224444 0.7224444 0.7848869 0.7848869 0.8368382 0.8368382 0.8368382 0.8368382 0.8514684 0.8514684 1.0693850 1.0693850 1.0729426 1.0729426 1.0729426 1.0729426 1.5956015 1.5956015 1.5956015 1.5956015 1.6369918 1.6369918 1.7092867 1.7092867 1.8479040 1.8479040 1.8479040 1.8479040 2.2151072 2.2151072 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.455501 0.550399 1.00000000 :BAN00021: 21 0.520181 0.585828 1.00000000 :BAN00022: 22 0.520181 0.585828 1.00000000 :BAN00023: 23 0.541735 0.614991 1.00000000 :BAN00024: 24 0.541735 0.614991 1.00000000 :BAN00025: 25 0.654084 0.691408 1.00000000 :BAN00026: 26 0.654084 0.691408 1.00000000 :BAN00027: 27 0.689869 0.722444 0.96168290 :BAN00028: 28 0.689869 0.722444 0.96168290 :BAN00029: 29 0.702384 0.727906 0.03831710 :BAN00030: 30 0.702384 0.727906 0.03831710 :BAN00031: 31 0.735280 0.789561 0.00000000 :BAN00032: 32 0.735280 0.789561 0.00000000 :BAN00033: 33 0.763976 0.836838 0.00000000 :BAN00034: 34 0.763976 0.836838 0.00000000 :BAN00035: 35 0.778224 0.836838 0.00000000 Energy to separate low and high energystates: 0.25398 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.20988 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.924998 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0142 5.3414 0.5281 4.0260 0.0000 0.0000 0.0000 0.1141 0.4317 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9462 -2.6902 5.0286 -0.7830 0.0367 -0.4967 0.0168 -0.4679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0680 0.4563 0.3128 0.4961 0.4914 0.4714 4.0092 0.6970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.454675 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8479 4.5275 0.0556 0.0167 0.0000 0.0000 0.0000 0.0193 0.0523 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8225 -0.5354 0.1053 -0.6164 0.0236 -0.7563 0.0079 -0.8406 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0254 0.5098 4.4223 0.4929 0.0320 0.5483 0.0089 0.5843 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.977794 :SUM : SUM OF EIGENVALUES = -6.607980236 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.690074032 Ry :2S 001: 2S -1688.910075257 Ry :2PP001: 2P* -1629.057684463 Ry :2P 001: 2P -1315.586659815 Ry :3S 001: 3S -428.674760204 Ry :3PP001: 3P* -401.585409847 Ry :3P 001: 3P -328.939542427 Ry :3DD001: 3D* -286.642791727 Ry :3D 001: 3D -272.096277717 Ry :4S 001: 4S -110.004714366 Ry :4PP001: 4P* -97.743476410 Ry :4P 001: 4P -78.595777455 Ry :4DD001: 4D* -59.254915312 Ry :4D 001: 4D -55.760881029 Ry :5S 001: 5S -24.004944765 Ry :5PP001: 5P* -19.171864815 Ry :5P 001: 5P -14.511899154 Ry :4FF001: 4F* -30.320875750 Ry :4F 001: 4F -29.393157776 Ry :5DD001: 5D* -7.456462756 Ry :5D 001: 5D -6.759450382 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.353025567 Ry ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4499.702136 0.000000 8705625.477255 8710125.179391 :RTO002: 2 15.061724 0.000000 304.053169 319.114893 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1427757 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.9218402 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4546749 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.97397 1.00024 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1490400 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.9460806 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4524397 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0377816 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0031444 :DIS : CHARGE DISTANCE ( 0.0377816 for atom 1 spin 1) 0.0146901 :BIG check (qbig,qrms,qtot) 0.126D-01 0.155D-01 0.147D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 14.94051 DISTAN 0.0068926 :CHARG: CLM CHARGE TOTAL 15.19726 DISTAN 0.0082469 :REDuction and DMIX in Broyd: 1.0694 0.2000 :INFO : Dynamic rescale 0.319D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.8764 Expected 0.1860 Next 0.2232 All 0.8037 :INFO : Bounds 0.174D+00 0.200D+00 0.448D+00 0.174D+00 :DIRM : MEMORY 8/8 RESCALE 3.193 RED 0.876 PRED 0.186 NEXT 0.223 :INFO : DMIXM and Projections 0.174D+00 0.223D+00 :DIRP : |BROYD|= 0.457D-01 |PRATT|= 0.208D-01 ANGLE= 30.2 DEGREES :DIRB : |BROYD|= 0.110D+00 |PRATT|= 0.698D-01 ANGLE= 32.8 DEGREES MSEC1 MIXING SCHEME WITH 0.174 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1519243 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.9418804 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4530977 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59689.145572 ------- PuO2.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.19239E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79152E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5410350E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5410350E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6643780E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6643780E-02 :DEN : DENSITY INTEGRALS = -22001.797571 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89731 -2.89731 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.59351 -2.89731 -0.69620 v5,v5c,v5x -3.59351 -2.89731 -0.69620 :VZERY:v0,v0c,v0x -0.83119 0.00000 -0.83119 v5,v5c,v5x -0.83119 0.00000 -0.83119 :VZERX:v0,v0c,v0x -0.83119 0.00000 -0.83119 v5,v5c,v5x -0.83119 0.00000 -0.83119 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7690 E(BOTTOM)= -3.215 E(TOP)= -2.323 LOCAL ORBITAL :E1_0001: E( 1)= -0.5970 E(BOTTOM)= -1.542 E(TOP)= 0.348 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3450 E(BOTTOM)= 0.345 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5760 E(BOTTOM)= -1.110 E(TOP)= -0.042 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7159552 -0.6709397 -0.6709397 -0.6709397 -0.6006149 :EIG00006: -0.4825569 0.3468974 0.3468974 0.3468974 0.5453342 :EIG00011: 0.5453342 0.5453342 0.7185932 0.7185932 0.7185932 :EIG00016: 0.7555766 0.8316289 0.8316289 0.8316289 1.0692686 :EIG00021: 1.0741438 1.0741438 1.6076060 1.6076060 1.6076060 :EIG00026: 1.8152660 1.8152660 1.8152660 2.2149372 2.5673068 :EIG00031: 2.5673068 2.6460321 2.6460321 2.6460321 3.0659628 :EIG00036: 3.0659628 3.0659628 3.2182539 3.2182539 3.2182539 :EIG00041: 3.3581456 3.6449438 3.6449438 3.7793373 3.7793373 :EIG00046: 3.7793373 3.8247344 3.8247344 3.8328033 3.8328033 :EIG00051: 3.8328033 3.8901372 4.1536211 4.1536211 4.1536211 :EIG00056: 4.1646095 4.2353259 4.2353259 4.2353259 4.3950972 :EIG00061: 4.3950972 4.3950972 4.5191574 4.5191574 4.5191574 :EIG00066: 4.8317712 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.28000000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.7159552 -2.7159552 -1.2769739 -1.2769739 -0.6006149 -0.6006149 -0.4907374 -0.4907374 -0.4907374 -0.4907374 -0.4825657 -0.4825657 0.3441871 0.3441871 0.3441871 0.3441871 0.3514559 0.3514559 0.5377732 0.5377732 0.5377732 0.5377732 0.5497375 0.5497375 0.6812358 0.6812358 0.7182014 0.7182014 0.7182014 0.7182014 0.7803915 0.7803915 0.8334237 0.8334237 0.8334237 0.8334237 0.8478740 0.8478740 1.0692686 1.0692686 1.0720844 1.0720844 1.0720844 1.0720844 1.5942010 1.5942010 1.5942010 1.5942010 1.6356337 1.6356337 1.7088430 1.7088430 1.8475103 1.8475103 1.8475103 1.8475103 2.2149372 2.2149372 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.454552 0.548751 1.00000000 :BAN00021: 21 0.518789 0.584603 1.00000000 :BAN00022: 22 0.518789 0.584603 1.00000000 :BAN00023: 23 0.540220 0.612875 1.00000000 :BAN00024: 24 0.540220 0.612875 1.00000000 :BAN00025: 25 0.649529 0.687592 1.00000000 :BAN00026: 26 0.649529 0.687592 1.00000000 :BAN00027: 27 0.685425 0.718201 0.96166237 :BAN00028: 28 0.685425 0.718201 0.96166237 :BAN00029: 29 0.698248 0.724210 0.03833763 :BAN00030: 30 0.698248 0.724210 0.03833763 :BAN00031: 31 0.730940 0.785234 0.00000000 :BAN00032: 32 0.730940 0.785234 0.00000000 :BAN00033: 33 0.759641 0.833424 0.00000000 :BAN00034: 34 0.759641 0.833424 0.00000000 :BAN00035: 35 0.774109 0.833424 0.00000000 Energy to separate low and high energystates: 0.25361 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.20571 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.932430 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0143 5.3426 0.5286 4.0316 0.0000 0.0000 0.0000 0.1141 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: 1.9463 -2.6939 5.0310 -0.7854 0.0367 -0.4973 0.0168 -0.4685 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0680 0.4535 0.3116 0.4943 0.4919 0.4741 4.0148 0.6928 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.454570 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8479 4.5276 0.0554 0.0167 0.0000 0.0000 0.0000 0.0193 0.0523 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8226 -0.5359 0.1048 -0.6187 0.0235 -0.7583 0.0079 -0.8427 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0254 0.5056 4.4228 0.4915 0.0319 0.5467 0.0088 0.5817 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.981308 :SUM : SUM OF EIGENVALUES = -6.704223231 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.703387263 Ry :2S 001: 2S -1688.923622184 Ry :2PP001: 2P* -1629.071186760 Ry :2P 001: 2P -1315.600204109 Ry :3S 001: 3S -428.688003447 Ry :3PP001: 3P* -401.598714846 Ry :3P 001: 3P -328.952666336 Ry :3DD001: 3D* -286.656123049 Ry :3D 001: 3D -272.109568231 Ry :4S 001: 4S -110.015867276 Ry :4PP001: 4P* -97.754653894 Ry :4P 001: 4P -78.606565197 Ry :4DD001: 4D* -59.265769458 Ry :4D 001: 4D -55.771628266 Ry :5S 001: 5S -24.013510524 Ry :5PP001: 5P* -19.180248031 Ry :5P 001: 5P -14.519685136 Ry :4FF001: 4F* -30.331860023 Ry :4F 001: 4F -29.404085789 Ry :5DD001: 5D* -7.463637439 Ry :5D 001: 5D -6.766422435 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.355915906 Ry ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4502.265259 0.000000 8705629.465360 8710131.730619 :RTO002: 2 15.065874 0.000000 304.056158 319.122032 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1390626 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.9292826 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4545695 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.97748 1.00020 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1519243 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.9418804 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4530977 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0218972 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0023271 :DIS : CHARGE DISTANCE ( 0.0218972 for atom 1 spin 1) 0.0088505 :BIG check (qbig,qrms,qtot) 0.730D-02 0.904D-02 0.885D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 14.97876 DISTAN 0.0046213 :CHARG: CLM CHARGE TOTAL 15.19701 DISTAN 0.0046551 :REDuction and DMIX in Broyd: 1.0821 0.2000 :INFO : Dynamic rescale 0.306D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.6197 Expected 0.2232 Next 0.2288 All 0.5739 :INFO : Bounds 0.304D+00 0.200D+00 0.437D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.058 RED 0.620 PRED 0.223 NEXT 0.229 :INFO : DMIXM and Projections 0.200D+00 0.229D+00 :DIRP : |BROYD|= 0.265D-01 |PRATT|= 0.153D-01 ANGLE= 13.2 DEGREES :DIRB : |BROYD|= 0.535D-01 |PRATT|= 0.458D-01 ANGLE= 16.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1536333 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.9395517 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4534075 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59689.192009 ------- PuO2.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.19257E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79208E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5467758E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5467758E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6649450E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6649450E-02 :DEN : DENSITY INTEGRALS = -22001.282862 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89942 -2.89942 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.59570 -2.89942 -0.69628 v5,v5c,v5x -3.59570 -2.89942 -0.69628 :VZERY:v0,v0c,v0x -0.83137 0.00000 -0.83137 v5,v5c,v5x -0.83137 0.00000 -0.83137 :VZERX:v0,v0c,v0x -0.83137 0.00000 -0.83137 v5,v5c,v5x -0.83137 0.00000 -0.83137 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7710 E(BOTTOM)= -3.216 E(TOP)= -2.326 LOCAL ORBITAL :E1_0001: E( 1)= -0.5990 E(BOTTOM)= -1.544 E(TOP)= 0.346 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6725 E(BOTTOM)= 0.345 E(TOP)= 1.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5750 E(BOTTOM)= -1.108 E(TOP)= -0.042 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7178907 -0.6721381 -0.6721381 -0.6721381 -0.5998063 :EIG00006: -0.4812680 0.3475227 0.3475227 0.3475227 0.5449175 :EIG00011: 0.5449175 0.5449175 0.7155272 0.7155272 0.7155272 :EIG00016: 0.7522600 0.8295249 0.8295249 0.8295249 1.0697401 :EIG00021: 1.0739384 1.0739384 1.6075854 1.6075854 1.6075854 :EIG00026: 1.8128887 1.8128887 1.8128887 2.2151773 2.5673241 :EIG00031: 2.5673241 2.6464271 2.6464271 2.6464271 3.0606732 :EIG00036: 3.0606732 3.0606732 3.1829128 3.1829128 3.1829128 :EIG00041: 3.3300357 3.6448863 3.6448863 3.7794944 3.7794944 :EIG00046: 3.7794944 3.8253749 3.8253749 3.8329532 3.8329532 :EIG00051: 3.8329532 3.8901190 4.1442832 4.1442832 4.1442832 :EIG00056: 4.1648709 4.2356832 4.2356832 4.2356832 4.3626054 :EIG00061: 4.3626054 4.3626054 4.4548563 4.4548563 4.4548563 :EIG00066: 4.7768955 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.28250000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.7178907 -2.7178907 -1.2785335 -1.2785335 -0.5998063 -0.5998063 -0.4918118 -0.4918118 -0.4918118 -0.4918118 -0.4812763 -0.4812763 0.3448054 0.3448054 0.3448054 0.3448054 0.3520920 0.3520920 0.5369700 0.5369700 0.5369700 0.5369700 0.5496153 0.5496153 0.6772632 0.6772632 0.7151669 0.7151669 0.7151669 0.7151669 0.7777337 0.7777337 0.8313703 0.8313703 0.8313703 0.8313703 0.8461796 0.8461796 1.0697401 1.0697401 1.0718769 1.0718769 1.0718769 1.0718769 1.5941704 1.5941704 1.5941704 1.5941704 1.6356381 1.6356381 1.7070778 1.7070778 1.8449059 1.8449059 1.8449059 1.8449059 2.2151773 2.2151773 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.454875 0.548578 1.00000000 :BAN00021: 21 0.518752 0.585318 1.00000000 :BAN00022: 22 0.518752 0.585318 1.00000000 :BAN00023: 23 0.540140 0.612152 1.00000000 :BAN00024: 24 0.540140 0.612152 1.00000000 :BAN00025: 25 0.645946 0.684960 1.00000000 :BAN00026: 26 0.645946 0.684960 1.00000000 :BAN00027: 27 0.681922 0.715167 0.96186023 :BAN00028: 28 0.681922 0.715167 0.96186023 :BAN00029: 29 0.695543 0.721598 0.03813976 :BAN00030: 30 0.695543 0.721598 0.03813976 :BAN00031: 31 0.728622 0.782663 0.00000000 :BAN00032: 32 0.728622 0.782663 0.00000000 :BAN00033: 33 0.757247 0.831370 0.00000000 :BAN00034: 34 0.757247 0.831370 0.00000000 :BAN00035: 35 0.771946 0.831370 0.00000000 Energy to separate low and high energystates: 0.25420 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.20261 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.944765 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0145 5.3432 0.5298 4.0420 0.0000 0.0000 0.0000 0.1143 0.4333 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9465 -2.6958 5.0327 -0.7865 0.0367 -0.4965 0.0172 -0.4681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0680 0.4509 0.3105 0.4999 0.4931 0.4711 4.0248 0.6899 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.448617 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8475 4.5223 0.0553 0.0166 0.0000 0.0000 0.0000 0.0192 0.0522 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8222 -0.5350 0.1044 -0.6199 0.0235 -0.7592 0.0078 -0.8436 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0253 0.5033 4.4179 0.4912 0.0318 0.5445 0.0088 0.5798 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.980371 :SUM : SUM OF EIGENVALUES = -6.736704593 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.711326297 Ry :2S 001: 2S -1688.931573515 Ry :2PP001: 2P* -1629.079138363 Ry :2P 001: 2P -1315.608154457 Ry :3S 001: 3S -428.695739542 Ry :3PP001: 3P* -401.606483078 Ry :3P 001: 3P -328.960348319 Ry :3DD001: 3D* -286.663901733 Ry :3D 001: 3D -272.117325904 Ry :4S 001: 4S -110.022643769 Ry :4PP001: 4P* -97.761441152 Ry :4P 001: 4P -78.613156353 Ry :4DD001: 4D* -59.272387690 Ry :4D 001: 4D -55.778190497 Ry :5S 001: 5S -24.018694052 Ry :5PP001: 5P* -19.185308623 Ry :5P 001: 5P -14.524344427 Ry :4FF001: 4F* -30.338522417 Ry :4F 001: 4F -29.410719425 Ry :5DD001: 5D* -7.467890981 Ry :5D 001: 5D -6.770542008 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.354122895 Ry ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4503.968772 0.000000 8705631.893826 8710135.862598 :RTO002: 2 15.060327 0.000000 304.054842 319.115169 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1376926 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.9416252 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4486175 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.97655 1.00021 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1536333 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.9395517 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4534075 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0227124 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0037139 :DIS : CHARGE DISTANCE ( 0.0227124 for atom 1 spin 1) 0.0100468 :BIG check (qbig,qrms,qtot) 0.757D-02 0.952D-02 0.100D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.00299 DISTAN 0.0035579 :CHARG: CLM CHARGE TOTAL 15.19693 DISTAN 0.0044295 :REDuction and DMIX in Broyd: 1.0801 0.2000 :INFO : Dynamic rescale 0.297D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.8655 Expected 0.2288 Next 0.2653 All 0.9338 :INFO : Bounds 0.214D+00 0.200D+00 0.377D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.972 RED 0.865 PRED 0.229 NEXT 0.265 :INFO : DMIXM and Projections 0.200D+00 0.265D+00 :DIRP : |BROYD|= 0.867D-02 |PRATT|= 0.115D-01 ANGLE= 10.5 DEGREES :DIRB : |BROYD|= 0.165D-01 |PRATT|= 0.426D-01 ANGLE= 24.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1543346 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.9396059 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4530297 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59689.214731 ------- PuO2.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.19274E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79220E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5446011E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5446011E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6649456E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6649456E-02 :DEN : DENSITY INTEGRALS = -22001.402027 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89964 -2.89964 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.59600 -2.89964 -0.69636 v5,v5c,v5x -3.59600 -2.89964 -0.69636 :VZERY:v0,v0c,v0x -0.83143 0.00000 -0.83143 v5,v5c,v5x -0.83143 0.00000 -0.83143 :VZERX:v0,v0c,v0x -0.83143 0.00000 -0.83143 v5,v5c,v5x -0.83143 0.00000 -0.83143 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7705 E(BOTTOM)= -3.216 E(TOP)= -2.325 LOCAL ORBITAL :E1_0001: E( 1)= -0.5970 E(BOTTOM)= -1.542 E(TOP)= 0.348 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6725 E(BOTTOM)= 0.345 E(TOP)= 1.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5750 E(BOTTOM)= -1.108 E(TOP)= -0.042 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7172425 -0.6716501 -0.6716501 -0.6716501 -0.5998426 :EIG00006: -0.4813409 0.3475479 0.3475479 0.3475479 0.5451871 :EIG00011: 0.5451871 0.5451871 0.7163325 0.7163325 0.7163325 :EIG00016: 0.7530611 0.8299931 0.8299931 0.8299931 1.0698660 :EIG00021: 1.0742138 1.0742138 1.6077785 1.6077785 1.6077785 :EIG00026: 1.8130853 1.8130853 1.8130853 2.2153889 2.5675344 :EIG00031: 2.5675344 2.6465493 2.6465493 2.6465493 3.0608996 :EIG00036: 3.0608996 3.0608996 3.1832077 3.1832077 3.1832077 :EIG00041: 3.3302046 3.6451501 3.6451501 3.7796714 3.7796714 :EIG00046: 3.7796714 3.8254304 3.8254304 3.8331442 3.8331442 :EIG00051: 3.8331442 3.8903594 4.1444371 4.1444371 4.1444371 :EIG00056: 4.1650884 4.2358328 4.2358328 4.2358328 4.3628441 :EIG00061: 4.3628441 4.3628441 4.4552282 4.4552282 4.4552282 :EIG00066: 4.7771798 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.28000000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.7172425 -2.7172425 -1.2779726 -1.2779726 -0.5998426 -0.5998426 -0.4913537 -0.4913537 -0.4913537 -0.4913537 -0.4813492 -0.4813492 0.3448326 0.3448326 0.3448326 0.3448326 0.3521143 0.3521143 0.5373032 0.5373032 0.5373032 0.5373032 0.5498135 0.5498135 0.6780779 0.6780779 0.7158976 0.7158976 0.7158976 0.7158976 0.7785282 0.7785282 0.8318561 0.8318561 0.8318561 0.8318561 0.8467027 0.8467027 1.0698660 1.0698660 1.0721526 1.0721526 1.0721526 1.0721526 1.5943659 1.5943659 1.5943659 1.5943659 1.6358253 1.6358253 1.7072891 1.7072891 1.8450975 1.8450975 1.8450976 1.8450976 2.2153889 2.2153889 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.454966 0.548781 1.00000000 :BAN00021: 21 0.518925 0.585291 1.00000000 :BAN00022: 22 0.518925 0.585291 1.00000000 :BAN00023: 23 0.540322 0.612435 1.00000000 :BAN00024: 24 0.540322 0.612435 1.00000000 :BAN00025: 25 0.646735 0.685603 1.00000000 :BAN00026: 26 0.646735 0.685603 1.00000000 :BAN00027: 27 0.682673 0.715898 0.96182794 :BAN00028: 28 0.682673 0.715898 0.96182794 :BAN00029: 29 0.696256 0.722198 0.03817206 :BAN00030: 30 0.696256 0.722198 0.03817206 :BAN00031: 31 0.729381 0.783418 0.00000000 :BAN00032: 32 0.729381 0.783418 0.00000000 :BAN00033: 33 0.757997 0.831856 0.00000000 :BAN00034: 34 0.757997 0.831856 0.00000000 :BAN00035: 35 0.772638 0.831856 0.00000000 Energy to separate low and high energystates: 0.25425 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.20331 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.943893 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0144 5.3430 0.5297 4.0414 0.0000 0.0000 0.0000 0.1142 0.4332 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9464 -2.6951 5.0323 -0.7861 0.0367 -0.4965 0.0172 -0.4681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0680 0.4556 0.3107 0.5004 0.4930 0.4662 4.0242 0.6909 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.450579 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8476 4.5242 0.0553 0.0167 0.0000 0.0000 0.0000 0.0192 0.0522 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8223 -0.5350 0.1045 -0.6194 0.0235 -0.7588 0.0078 -0.8432 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0253 0.5061 4.4197 0.4916 0.0318 0.5437 0.0088 0.5799 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.983569 :SUM : SUM OF EIGENVALUES = -6.718256195 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.709883806 Ry :2S 001: 2S -1688.930071205 Ry :2PP001: 2P* -1629.077651565 Ry :2P 001: 2P -1315.606652409 Ry :3S 001: 3S -428.694166031 Ry :3PP001: 3P* -401.604912554 Ry :3P 001: 3P -328.958776592 Ry :3DD001: 3D* -286.662332152 Ry :3D 001: 3D -272.115754361 Ry :4S 001: 4S -110.021133043 Ry :4PP001: 4P* -97.759930281 Ry :4P 001: 4P -78.611660702 Ry :4DD001: 4D* -59.270890593 Ry :4D 001: 4D -55.776697682 Ry :5S 001: 5S -24.017356809 Ry :5PP001: 5P* -19.183993336 Ry :5P 001: 5P -14.523101478 Ry :4FF001: 4F* -30.337016487 Ry :4F 001: 4F -29.409215974 Ry :5DD001: 5D* -7.466730822 Ry :5D 001: 5D -6.769409235 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.354385030 Ry ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4503.554137 0.000000 8705631.686606 8710135.240743 :RTO002: 2 15.061797 0.000000 304.054855 319.116652 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1378421 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.9407516 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4505791 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.97975 1.00018 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1543346 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.9396059 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4530297 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0203651 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018920 :DIS : CHARGE DISTANCE ( 0.0203651 for atom 1 spin 1) 0.0080497 :BIG check (qbig,qrms,qtot) 0.679D-02 0.839D-02 0.805D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.01140 DISTAN 0.0016518 :CHARG: CLM CHARGE TOTAL 15.19693 DISTAN 0.0039205 :REDuction and DMIX in Broyd: 1.0834 0.2000 :INFO : Dynamic rescale 0.300D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 0.7067 Expected 0.2653 Next 0.0779 All 0.8611 :INFO : Bounds 0.232D+00 0.200D+00 0.128D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.996 RED 0.707 PRED 0.265 NEXT 0.078 :INFO : DMIXM and Projections 0.200D+00 0.779D-01 :DIRP : |BROYD|= 0.943D-02 |PRATT|= 0.537D-02 ANGLE= 18.1 DEGREES :DIRB : |BROYD|= 0.330D-01 |PRATT|= 0.367D-01 ANGLE= 31.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1566650 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.9373785 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4529783 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59689.203594 ------- PuO2.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.19292E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79267E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5388411E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5388411E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6652562E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6652562E-02 :DEN : DENSITY INTEGRALS = -22001.524999 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.90114 -2.90114 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.59772 -2.90114 -0.69658 v5,v5c,v5x -3.59772 -2.90114 -0.69658 :VZERY:v0,v0c,v0x -0.83162 0.00000 -0.83162 v5,v5c,v5x -0.83162 0.00000 -0.83162 :VZERX:v0,v0c,v0x -0.83162 0.00000 -0.83162 v5,v5c,v5x -0.83162 0.00000 -0.83162 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7705 E(BOTTOM)= -3.216 E(TOP)= -2.325 LOCAL ORBITAL :E1_0001: E( 1)= -0.5970 E(BOTTOM)= -1.542 E(TOP)= 0.348 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6725 E(BOTTOM)= 0.345 E(TOP)= 1.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5750 E(BOTTOM)= -1.108 E(TOP)= -0.042 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7171085 -0.6715175 -0.6715175 -0.6715175 -0.5993746 :EIG00006: -0.4808653 0.3479616 0.3479616 0.3479616 0.5455750 :EIG00011: 0.5455750 0.5455750 0.7166027 0.7166027 0.7166027 :EIG00016: 0.7533314 0.8303771 0.8303771 0.8303771 1.0703050 :EIG00021: 1.0744741 1.0744741 1.6080855 1.6080855 1.6080855 :EIG00026: 1.8135174 1.8135174 1.8135174 2.2157960 2.5678810 :EIG00031: 2.5678810 2.6469648 2.6469648 2.6469648 3.0612699 :EIG00036: 3.0612699 3.0612699 3.1836027 3.1836027 3.1836027 :EIG00041: 3.3306459 3.6454935 3.6454935 3.7800839 3.7800839 :EIG00046: 3.7800839 3.8258889 3.8258889 3.8334181 3.8334181 :EIG00051: 3.8334181 3.8907391 4.1448866 4.1448866 4.1448866 :EIG00056: 4.1654097 4.2362187 4.2362187 4.2362187 4.3632383 :EIG00061: 4.3632383 4.3632383 4.4557085 4.4557085 4.4557085 :EIG00066: 4.7776502 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.28000000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.7171085 -2.7171085 -1.2778488 -1.2778488 -0.5993746 -0.5993746 -0.4912134 -0.4912134 -0.4912134 -0.4912134 -0.4808736 -0.4808736 0.3452445 0.3452445 0.3452445 0.3452445 0.3525305 0.3525305 0.5376795 0.5376795 0.5376795 0.5376795 0.5502157 0.5502157 0.6783551 0.6783551 0.7161892 0.7161892 0.7161892 0.7161892 0.7787934 0.7787934 0.8322313 0.8322313 0.8322313 0.8322313 0.8470672 0.8470672 1.0703050 1.0703050 1.0724127 1.0724127 1.0724127 1.0724127 1.5946716 1.5946716 1.5946716 1.5946716 1.6361362 1.6361362 1.7076990 1.7076990 1.8455351 1.8455351 1.8455351 1.8455351 2.2157960 2.2157960 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.455372 0.549168 1.00000000 :BAN00021: 21 0.519328 0.585731 1.00000000 :BAN00022: 22 0.519328 0.585731 1.00000000 :BAN00023: 23 0.540724 0.612825 1.00000000 :BAN00024: 24 0.540724 0.612825 1.00000000 :BAN00025: 25 0.647022 0.685910 1.00000000 :BAN00026: 26 0.647022 0.685910 1.00000000 :BAN00027: 27 0.682975 0.716189 0.96184011 :BAN00028: 28 0.682975 0.716189 0.96184011 :BAN00029: 29 0.696546 0.722523 0.03815989 :BAN00030: 30 0.696546 0.722523 0.03815989 :BAN00031: 31 0.729660 0.783696 0.00000000 :BAN00032: 32 0.729660 0.783696 0.00000000 :BAN00033: 33 0.758279 0.832231 0.00000000 :BAN00034: 34 0.758279 0.832231 0.00000000 :BAN00035: 35 0.772940 0.832231 0.00000000 Energy to separate low and high energystates: 0.25468 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.20361 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.943876 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0144 5.3431 0.5298 4.0412 0.0000 0.0000 0.0000 0.1143 0.4333 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9464 -2.6950 5.0325 -0.7859 0.0367 -0.4961 0.0172 -0.4677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0680 0.4547 0.3106 0.4984 0.4931 0.4711 4.0240 0.6909 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.449217 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8476 4.5228 0.0553 0.0167 0.0000 0.0000 0.0000 0.0192 0.0522 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8223 -0.5346 0.1045 -0.6193 0.0235 -0.7587 0.0078 -0.8431 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0253 0.5030 4.4184 0.4919 0.0318 0.5448 0.0088 0.5803 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.980656 :SUM : SUM OF EIGENVALUES = -6.702552103 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.707910355 Ry :2S 001: 2S -1688.928035393 Ry :2PP001: 2P* -1629.075629301 Ry :2P 001: 2P -1315.604617393 Ry :3S 001: 3S -428.692196884 Ry :3PP001: 3P* -401.602927126 Ry :3P 001: 3P -328.956839695 Ry :3DD001: 3D* -286.660340545 Ry :3D 001: 3D -272.113773219 Ry :4S 001: 4S -110.019712287 Ry :4PP001: 4P* -97.758502919 Ry :4P 001: 4P -78.610327866 Ry :4DD001: 4D* -59.269540324 Ry :4D 001: 4D -55.775372803 Ry :5S 001: 5S -24.016495085 Ry :5PP001: 5P* -19.183167705 Ry :5P 001: 5P -14.522393625 Ry :4FF001: 4F* -30.335629210 Ry :4F 001: 4F -29.407842418 Ry :5DD001: 5D* -7.466134737 Ry :5D 001: 5D -6.768849698 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.353848759 Ry ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4503.470024 0.000000 8705630.792076 8710134.262100 :RTO002: 2 15.061343 0.000000 304.054842 319.116184 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1376702 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.9407337 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4492174 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.97684 1.00021 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1566650 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.9373785 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4529783 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0163934 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0029000 :DIS : CHARGE DISTANCE ( 0.0163934 for atom 1 spin 1) 0.0073978 :BIG check (qbig,qrms,qtot) 0.546D-02 0.690D-02 0.740D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.01794 DISTAN 0.0020296 :CHARG: CLM CHARGE TOTAL 15.19693 DISTAN 0.0032388 :REDuction and DMIX in Broyd: 1.0853 0.2000 :INFO : Dynamic rescale 0.305D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 1.0470 Expected 0.0779 Next 0.0317 All 0.8372 :INFO : Bounds 0.239D+00 0.200D+00 0.315D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.055 RED 1.047 PRED 0.078 NEXT 0.032 :INFO : DMIXM and Projections 0.200D+00 0.317D-01 :DIRP : |BROYD|= 0.165D-01 |PRATT|= 0.673D-02 ANGLE= 6.1 DEGREES :DIRB : |BROYD|= 0.529D-01 |PRATT|= 0.308D-01 ANGLE= 20.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1590554 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.9366765 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4521341 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59689.197366 ------- PuO2.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.19339E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79309E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5301972E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5301972E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6649567E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6649567E-02 :DEN : DENSITY INTEGRALS = -22001.876409 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.90204 -2.90204 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.59888 -2.90204 -0.69684 v5,v5c,v5x -3.59888 -2.90204 -0.69684 :VZERY:v0,v0c,v0x -0.83183 0.00000 -0.83183 v5,v5c,v5x -0.83183 0.00000 -0.83183 :VZERX:v0,v0c,v0x -0.83183 0.00000 -0.83183 v5,v5c,v5x -0.83183 0.00000 -0.83183 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7685 E(BOTTOM)= -3.214 E(TOP)= -2.323 LOCAL ORBITAL :E1_0001: E( 1)= -0.5960 E(BOTTOM)= -1.542 E(TOP)= 0.350 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3500 E(BOTTOM)= 0.350 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5750 E(BOTTOM)= -1.108 E(TOP)= -0.042 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7154390 -0.6702673 -0.6702673 -0.6702673 -0.5991261 :EIG00006: -0.4810427 0.3482901 0.3482901 0.3482901 0.5465113 :EIG00011: 0.5465113 0.5465113 0.7191699 0.7191699 0.7191699 :EIG00016: 0.7561176 0.8325948 0.8325948 0.8325948 1.0708011 :EIG00021: 1.0752285 1.0752285 1.6087712 1.6087712 1.6087712 :EIG00026: 1.8166597 1.8166597 1.8166597 2.2164429 2.5685364 :EIG00031: 2.5685364 2.6474582 2.6474582 2.6474582 3.0671575 :EIG00036: 3.0671575 3.0671575 3.2190019 3.2190019 3.2190019 :EIG00041: 3.3591227 3.6462452 3.6462452 3.7807074 3.7807074 :EIG00046: 3.7807074 3.8262409 3.8262409 3.8339637 3.8339637 :EIG00051: 3.8339637 3.8914732 4.1550786 4.1550786 4.1550786 :EIG00056: 4.1660122 4.2367228 4.2367228 4.2367228 4.3959170 :EIG00061: 4.3959170 4.3959170 4.5197663 4.5197663 4.5197663 :EIG00066: 4.8324029 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.27750000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.7154390 -2.7154390 -1.2764019 -1.2764019 -0.5991261 -0.5991261 -0.4900325 -0.4900325 -0.4900325 -0.4900325 -0.4810515 -0.4810515 0.3455763 0.3455763 0.3455763 0.3455763 0.3528543 0.3528543 0.5388844 0.5388844 0.5388844 0.5388844 0.5509854 0.5509854 0.6817859 0.6817859 0.7188555 0.7188555 0.7188555 0.7188555 0.7809541 0.7809541 0.8343690 0.8343690 0.8343690 0.8343690 0.8487883 0.8487883 1.0708011 1.0708011 1.0731684 1.0731684 1.0731684 1.0731684 1.5953622 1.5953622 1.5953622 1.5953622 1.6368096 1.6368096 1.7101816 1.7101816 1.8489148 1.8489148 1.8489148 1.8489148 2.2164429 2.2164429 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.455874 0.549954 1.00000000 :BAN00021: 21 0.520063 0.585993 1.00000000 :BAN00022: 22 0.520063 0.585993 1.00000000 :BAN00023: 23 0.541479 0.614030 1.00000000 :BAN00024: 24 0.541479 0.614030 1.00000000 :BAN00025: 25 0.650134 0.688334 1.00000000 :BAN00026: 26 0.650134 0.688334 1.00000000 :BAN00027: 27 0.686074 0.718856 0.96169065 :BAN00028: 28 0.686074 0.718856 0.96169065 :BAN00029: 29 0.698925 0.725002 0.03830935 :BAN00030: 30 0.698925 0.725002 0.03830935 :BAN00031: 31 0.731593 0.785846 0.00000000 :BAN00032: 32 0.731593 0.785846 0.00000000 :BAN00033: 33 0.760289 0.834369 0.00000000 :BAN00034: 34 0.760289 0.834369 0.00000000 :BAN00035: 35 0.774826 0.834369 0.00000000 Energy to separate low and high energystates: 0.25505 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.20639 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.933943 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0144 5.3431 0.5293 4.0319 0.0000 0.0000 0.0000 0.1143 0.4328 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9464 -2.6933 5.0316 -0.7847 0.0367 -0.4959 0.0168 -0.4671 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0680 0.4585 0.3114 0.4968 0.4926 0.4702 4.0151 0.6939 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.453888 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8479 4.5270 0.0554 0.0167 0.0000 0.0000 0.0000 0.0193 0.0522 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8225 -0.5344 0.1047 -0.6180 0.0235 -0.7577 0.0079 -0.8420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0254 0.5112 4.4223 0.4929 0.0319 0.5465 0.0088 0.5830 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.981563 :SUM : SUM OF EIGENVALUES = -6.643301240 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.703667448 Ry :2S 001: 2S -1688.923547629 Ry :2PP001: 2P* -1629.071202415 Ry :2P 001: 2P -1315.600130669 Ry :3S 001: 3S -428.687474981 Ry :3PP001: 3P* -401.598211248 Ry :3P 001: 3P -328.952133647 Ry :3DD001: 3D* -286.655625376 Ry :3D 001: 3D -272.109054178 Ry :4S 001: 4S -110.015369309 Ry :4PP001: 4P* -97.754157168 Ry :4P 001: 4P -78.606057976 Ry :4DD001: 4D* -59.265258742 Ry :4D 001: 4D -55.771111492 Ry :5S 001: 5S -24.012768964 Ry :5PP001: 5P* -19.179510705 Ry :5P 001: 5P -14.518963874 Ry :4FF001: 4F* -30.331301643 Ry :4F 001: 4F -29.403526478 Ry :5DD001: 5D* -7.462960602 Ry :5D 001: 5D -6.765760016 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.353682854 Ry ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4502.486658 0.000000 8705630.030042 8710132.516700 :RTO002: 2 15.064618 0.000000 304.054419 319.119037 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1391737 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.9307959 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4538877 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.97774 1.00020 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1590554 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.9366765 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4521341 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0265925 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014492 :DIS : CHARGE DISTANCE ( 0.0265925 for atom 1 spin 1) 0.0098303 :BIG check (qbig,qrms,qtot) 0.886D-02 0.109D-01 0.983D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.03179 DISTAN 0.0004836 :CHARG: CLM CHARGE TOTAL 15.19696 DISTAN 0.0052176 :REDuction and DMIX in Broyd: 1.0785 0.2000 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 1.1515 Expected 0.0317 Next 0.0243 All 1.5648 :INFO : Bounds 0.128D+00 0.200D+00 0.412D+01 0.128D+00 :DIRM : MEMORY 8/8 RESCALE 3.373 RED 1.152 PRED 0.032 NEXT 0.024 :INFO : DMIXM and Projections 0.128D+00 0.243D-01 :DIRP : |BROYD|= 0.721D-03 |PRATT|= 0.113D-02 ANGLE= 93.6 DEGREES :DIRB : |BROYD|= 0.249D-01 |PRATT|= 0.309D-01 ANGLE= 16.5 DEGREES MSEC1 MIXING SCHEME WITH 0.128 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1587696 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.9370325 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4520989 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59689.162361 ------- PuO2.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.19341E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79305E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5344548E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5344548E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6648735E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6648735E-02 :DEN : DENSITY INTEGRALS = -22001.696943 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.90186 -2.90186 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.59866 -2.90186 -0.69681 v5,v5c,v5x -3.59866 -2.90186 -0.69681 :VZERY:v0,v0c,v0x -0.83181 0.00000 -0.83181 v5,v5c,v5x -0.83181 0.00000 -0.83181 :VZERX:v0,v0c,v0x -0.83181 0.00000 -0.83181 v5,v5c,v5x -0.83181 0.00000 -0.83181 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7695 E(BOTTOM)= -3.215 E(TOP)= -2.324 LOCAL ORBITAL :E1_0001: E( 1)= -0.5970 E(BOTTOM)= -1.542 E(TOP)= 0.348 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3450 E(BOTTOM)= 0.345 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5750 E(BOTTOM)= -1.108 E(TOP)= -0.042 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7160585 -0.6706729 -0.6706729 -0.6706729 -0.5991828 :EIG00006: -0.4810895 0.3482278 0.3482278 0.3482278 0.5461783 :EIG00011: 0.5461783 0.5461783 0.7183135 0.7183135 0.7183135 :EIG00016: 0.7552555 0.8320364 0.8320364 0.8320364 1.0707248 :EIG00021: 1.0750589 1.0750589 1.6085724 1.6085724 1.6085724 :EIG00026: 1.8165655 1.8165655 1.8165655 2.2163153 2.5683890 :EIG00031: 2.5683890 2.6473729 2.6473729 2.6473729 3.0670364 :EIG00036: 3.0670364 3.0670364 3.2193260 3.2193260 3.2193260 :EIG00041: 3.3593814 3.6460879 3.6460879 3.7805560 3.7805560 :EIG00046: 3.7805560 3.8261982 3.8261982 3.8338879 3.8338879 :EIG00051: 3.8338879 3.8912894 4.1551295 4.1551295 4.1551295 :EIG00056: 4.1659311 4.2366556 4.2366556 4.2366556 4.3962640 :EIG00061: 4.3962640 4.3962640 4.5204785 4.5204785 4.5204785 :EIG00066: 4.8330091 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.28000000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.7160585 -2.7160585 -1.2769002 -1.2769002 -0.5991828 -0.5991828 -0.4904017 -0.4904017 -0.4904017 -0.4904017 -0.4810983 -0.4810983 0.3455131 0.3455131 0.3455131 0.3455131 0.3527932 0.3527932 0.5384949 0.5384949 0.5384949 0.5384949 0.5507170 0.5507170 0.6809290 0.6809290 0.7180690 0.7180690 0.7180690 0.7180690 0.7800930 0.7800930 0.8337952 0.8337952 0.8337952 0.8337952 0.8481733 0.8481733 1.0707248 1.0707248 1.0729981 1.0729981 1.0729981 1.0729981 1.5951616 1.5951616 1.5951616 1.5951616 1.6366160 1.6366160 1.7100748 1.7100748 1.8488278 1.8488278 1.8488278 1.8488278 2.2163153 2.2163153 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.455726 0.549678 1.00000000 :BAN00021: 21 0.519836 0.585937 1.00000000 :BAN00022: 22 0.519836 0.585937 1.00000000 :BAN00023: 23 0.541233 0.613679 1.00000000 :BAN00024: 24 0.541233 0.613679 1.00000000 :BAN00025: 25 0.649307 0.687634 1.00000000 :BAN00026: 26 0.649307 0.687634 1.00000000 :BAN00027: 27 0.685279 0.718069 0.96170961 :BAN00028: 28 0.685279 0.718069 0.96170961 :BAN00029: 29 0.698160 0.724339 0.03829039 :BAN00030: 30 0.698160 0.724339 0.03829039 :BAN00031: 31 0.730784 0.785025 0.00000000 :BAN00032: 32 0.730784 0.785025 0.00000000 :BAN00033: 33 0.759480 0.833795 0.00000000 :BAN00034: 34 0.759480 0.833795 0.00000000 :BAN00035: 35 0.774069 0.833795 0.00000000 Energy to separate low and high energystates: 0.25498 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.20562 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.935014 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0144 5.3432 0.5294 4.0327 0.0000 0.0000 0.0000 0.1143 0.4328 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9464 -2.6940 5.0320 -0.7851 0.0367 -0.4960 0.0168 -0.4672 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0680 0.4570 0.3113 0.4973 0.4927 0.4688 4.0158 0.6932 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.453326 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8479 4.5265 0.0554 0.0167 0.0000 0.0000 0.0000 0.0193 0.0523 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8225 -0.5345 0.1046 -0.6184 0.0235 -0.7579 0.0079 -0.8422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0254 0.5106 4.4219 0.4928 0.0319 0.5459 0.0088 0.5824 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.981211 :SUM : SUM OF EIGENVALUES = -6.660039096 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.706088108 Ry :2S 001: 2S -1688.926051827 Ry :2PP001: 2P* -1629.073686181 Ry :2P 001: 2P -1315.602634379 Ry :3S 001: 3S -428.690030052 Ry :3PP001: 3P* -401.600768505 Ry :3P 001: 3P -328.954676200 Ry :3DD001: 3D* -286.658183679 Ry :3D 001: 3D -272.111611020 Ry :4S 001: 4S -110.017664852 Ry :4PP001: 4P* -97.756454991 Ry :4P 001: 4P -78.608301104 Ry :4DD001: 4D* -59.267509165 Ry :4D 001: 4D -55.773346552 Ry :5S 001: 5S -24.014587356 Ry :5PP001: 5P* -19.181284017 Ry :5P 001: 5P -14.520589921 Ry :4FF001: 4F* -30.333572604 Ry :4F 001: 4F -29.405789181 Ry :5DD001: 5D* -7.464431892 Ry :5D 001: 5D -6.767180367 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.353685704 Ry ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4503.031001 0.000000 8705630.681543 8710133.712544 :RTO002: 2 15.064298 0.000000 304.054339 319.118637 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1388682 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.9318694 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4533262 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.97739 1.00021 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1587696 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.9370325 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4520989 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0231068 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010279 :DIS : CHARGE DISTANCE ( 0.0231068 for atom 1 spin 1) 0.0083875 :BIG check (qbig,qrms,qtot) 0.770D-02 0.945D-02 0.839D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.03204 DISTAN 0.0009021 :CHARG: CLM CHARGE TOTAL 15.19694 DISTAN 0.0045172 :REDuction and DMIX in Broyd: 1.0813 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 1.4541 Expected 0.0243 Next 0.0312 All 0.8682 :INFO : Bounds 0.147D+00 0.200D+00 0.320D+01 0.147D+00 :DIRM : MEMORY 8/8 RESCALE 3.642 RED 1.454 PRED 0.024 NEXT 0.031 :INFO : DMIXM and Projections 0.147D+00 0.312D-01 :DIRP : |BROYD|= 0.248D-02 |PRATT|= 0.263D-02 ANGLE= 153.1 DEGREES :DIRB : |BROYD|= 0.774D-02 |PRATT|= 0.309D-01 ANGLE= 156.7 DEGREES MSEC1 MIXING SCHEME WITH 0.147 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1587434 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.9369124 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4521721 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59689.170839 ------- PuO2.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.19336E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79303E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5332019E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5332019E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6648568E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6648568E-02 :DEN : DENSITY INTEGRALS = -22001.741277 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.90182 -2.90182 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.59861 -2.90182 -0.69679 v5,v5c,v5x -3.59861 -2.90182 -0.69679 :VZERY:v0,v0c,v0x -0.83180 0.00000 -0.83180 v5,v5c,v5x -0.83180 0.00000 -0.83180 :VZERX:v0,v0c,v0x -0.83180 0.00000 -0.83180 v5,v5c,v5x -0.83180 0.00000 -0.83180 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7690 E(BOTTOM)= -3.214 E(TOP)= -2.324 LOCAL ORBITAL :E1_0001: E( 1)= -0.5970 E(BOTTOM)= -1.542 E(TOP)= 0.348 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3450 E(BOTTOM)= 0.345 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5750 E(BOTTOM)= -1.108 E(TOP)= -0.042 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7159265 -0.6705995 -0.6705995 -0.6705995 -0.5991811 :EIG00006: -0.4810889 0.3482257 0.3482257 0.3482257 0.5462465 :EIG00011: 0.5462465 0.5462465 0.7185196 0.7185196 0.7185196 :EIG00016: 0.7554671 0.8321723 0.8321723 0.8321723 1.0707169 :EIG00021: 1.0750703 1.0750703 1.6086004 1.6086004 1.6086004 :EIG00026: 1.8165737 1.8165737 1.8165737 2.2163172 2.5683989 :EIG00031: 2.5683989 2.6473686 2.6473686 2.6473686 3.0670621 :EIG00036: 3.0670621 3.0670621 3.2193595 3.2193595 3.2193595 :EIG00041: 3.3594083 3.6460948 3.6460948 3.7805694 3.7805694 :EIG00046: 3.7805694 3.8261864 3.8261864 3.8338751 3.8338751 :EIG00051: 3.8338751 3.8913084 4.1551203 4.1551203 4.1551203 :EIG00056: 4.1659165 4.2366432 4.2366432 4.2366432 4.3962794 :EIG00061: 4.3962794 4.3962794 4.5205255 4.5205255 4.5205255 :EIG00066: 4.8330465 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.27750000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.7159265 -2.7159265 -1.2768104 -1.2768104 -0.5991811 -0.5991811 -0.4903436 -0.4903436 -0.4903436 -0.4903436 -0.4810977 -0.4810977 0.3455112 0.3455112 0.3455112 0.3455112 0.3527910 0.3527910 0.5385784 0.5385784 0.5385784 0.5385784 0.5507685 0.5507685 0.6811417 0.6811417 0.7182590 0.7182590 0.7182590 0.7182590 0.7802994 0.7802994 0.8339338 0.8339338 0.8339338 0.8339338 0.8483186 0.8483186 1.0707169 1.0707169 1.0730096 1.0730096 1.0730096 1.0730096 1.5951900 1.5951900 1.5951900 1.5951900 1.6366427 1.6366427 1.7100717 1.7100717 1.8488336 1.8488336 1.8488336 1.8488336 2.2163172 2.2163172 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.455747 0.549732 1.00000000 :BAN00021: 21 0.519877 0.585938 1.00000000 :BAN00022: 22 0.519877 0.585938 1.00000000 :BAN00023: 23 0.541279 0.613755 1.00000000 :BAN00024: 24 0.541279 0.613755 1.00000000 :BAN00025: 25 0.649508 0.687801 1.00000000 :BAN00026: 26 0.649508 0.687801 1.00000000 :BAN00027: 27 0.685473 0.718259 0.96170298 :BAN00028: 28 0.685473 0.718259 0.96170298 :BAN00029: 29 0.698341 0.724499 0.03829702 :BAN00030: 30 0.698341 0.724499 0.03829702 :BAN00031: 31 0.730971 0.785222 0.00000000 :BAN00032: 32 0.730971 0.785222 0.00000000 :BAN00033: 33 0.759671 0.833934 0.00000000 :BAN00034: 34 0.759671 0.833934 0.00000000 :BAN00035: 35 0.774247 0.833934 0.00000000 Energy to separate low and high energystates: 0.25498 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.20581 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.934744 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0144 5.3433 0.5294 4.0324 0.0000 0.0000 0.0000 0.1143 0.4328 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9464 -2.6938 5.0319 -0.7850 0.0367 -0.4960 0.0168 -0.4671 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0680 0.4569 0.3113 0.4974 0.4927 0.4687 4.0155 0.6934 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.453364 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8479 4.5265 0.0554 0.0167 0.0000 0.0000 0.0000 0.0193 0.0522 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8225 -0.5345 0.1046 -0.6184 0.0235 -0.7581 0.0079 -0.8423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0254 0.5103 4.4219 0.4929 0.0319 0.5460 0.0088 0.5825 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.981053 :SUM : SUM OF EIGENVALUES = -6.657221146 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.705521234 Ry :2S 001: 2S -1688.925453660 Ry :2PP001: 2P* -1629.073095788 Ry :2P 001: 2P -1315.602036319 Ry :3S 001: 3S -428.689399755 Ry :3PP001: 3P* -401.600139295 Ry :3P 001: 3P -328.954047506 Ry :3DD001: 3D* -286.657554725 Ry :3D 001: 3D -272.110981387 Ry :4S 001: 4S -110.017080720 Ry :4PP001: 4P* -97.755870625 Ry :4P 001: 4P -78.607727975 Ry :4DD001: 4D* -59.266934813 Ry :4D 001: 4D -55.772775384 Ry :5S 001: 5S -24.014118381 Ry :5PP001: 5P* -19.180827571 Ry :5P 001: 5P -14.520174334 Ry :4FF001: 4F* -30.332993120 Ry :4F 001: 4F -29.405211439 Ry :5DD001: 5D* -7.464059886 Ry :5D 001: 5D -6.766822690 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.353699445 Ry ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4502.887963 0.000000 8705630.541645 8710133.429608 :RTO002: 2 15.064326 0.000000 304.054399 319.118725 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1389137 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.9315989 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4533636 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.97724 1.00021 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1587434 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.9369124 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4521721 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0244460 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010128 :DIS : CHARGE DISTANCE ( 0.0244460 for atom 1 spin 1) 0.0088239 :BIG check (qbig,qrms,qtot) 0.815D-02 0.100D-01 0.882D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.03011 DISTAN 0.0006114 :CHARG: CLM CHARGE TOTAL 15.19695 DISTAN 0.0047745 :REDuction and DMIX in Broyd: 1.0802 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.8879 Expected 0.0312 Next 0.0246 All 1.0542 :INFO : Bounds 0.140D+00 0.200D+00 0.407D+01 0.140D+00 :DIRM : MEMORY 8/8 RESCALE 4.005 RED 0.888 PRED 0.031 NEXT 0.025 :INFO : DMIXM and Projections 0.140D+00 0.246D-01 :DIRP : |BROYD|= 0.446D-02 |PRATT|= 0.186D-02 ANGLE= 62.8 DEGREES :DIRB : |BROYD|= 0.193D-01 |PRATT|= 0.310D-01 ANGLE= 157.9 DEGREES MSEC1 MIXING SCHEME WITH 0.140 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1589108 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.9366090 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4522401 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59689.169579 ------- PuO2.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.19337E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79310E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5300887E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5300887E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6650619E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6650619E-02 :DEN : DENSITY INTEGRALS = -22001.879351 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.90220 -2.90220 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.59903 -2.90220 -0.69683 v5,v5c,v5x -3.59903 -2.90220 -0.69683 :VZERY:v0,v0c,v0x -0.83182 0.00000 -0.83182 v5,v5c,v5x -0.83182 0.00000 -0.83182 :VZERX:v0,v0c,v0x -0.83182 0.00000 -0.83182 v5,v5c,v5x -0.83182 0.00000 -0.83182 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7685 E(BOTTOM)= -3.214 E(TOP)= -2.323 LOCAL ORBITAL :E1_0001: E( 1)= -0.5960 E(BOTTOM)= -1.542 E(TOP)= 0.350 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3500 E(BOTTOM)= 0.350 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5750 E(BOTTOM)= -1.108 E(TOP)= -0.042 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7154331 -0.6702655 -0.6702655 -0.6702655 -0.5990583 :EIG00006: -0.4809651 0.3483402 0.3483402 0.3483402 0.5465555 :EIG00011: 0.5465555 0.5465555 0.7191886 0.7191886 0.7191886 :EIG00016: 0.7561424 0.8326399 0.8326399 0.8326399 1.0708215 :EIG00021: 1.0752294 1.0752294 1.6088147 1.6088147 1.6088147 :EIG00026: 1.8166686 1.8166686 1.8166686 2.2164572 2.5685451 :EIG00031: 2.5685451 2.6474795 2.6474795 2.6474795 3.0671837 :EIG00036: 3.0671837 3.0671837 3.2190111 3.2190111 3.2190111 :EIG00041: 3.3591620 3.6462445 3.6462445 3.7807287 3.7807287 :EIG00046: 3.7807287 3.8262696 3.8262696 3.8339659 3.8339659 :EIG00051: 3.8339659 3.8914877 4.1550964 4.1550964 4.1550964 :EIG00056: 4.1660189 4.2367307 4.2367307 4.2367307 4.3959239 :EIG00061: 4.3959239 4.3959239 4.5197811 4.5197811 4.5197811 :EIG00066: 4.8324188 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.27750000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.7154331 -2.7154331 -1.2763988 -1.2763988 -0.5990583 -0.5990583 -0.4900305 -0.4900305 -0.4900305 -0.4900305 -0.4809739 -0.4809739 0.3456261 0.3456261 0.3456261 0.3456261 0.3529049 0.3529049 0.5389245 0.5389245 0.5389245 0.5389245 0.5510350 0.5510350 0.6818067 0.6818067 0.7188794 0.7188794 0.7188794 0.7188794 0.7809770 0.7809770 0.8344126 0.8344126 0.8344126 0.8344126 0.8488278 0.8488278 1.0708215 1.0708215 1.0731695 1.0731695 1.0731695 1.0731695 1.5954054 1.5954054 1.5954054 1.5954054 1.6368534 1.6368534 1.7101882 1.7101882 1.8489246 1.8489246 1.8489246 1.8489246 2.2164572 2.2164572 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.455927 0.550006 1.00000000 :BAN00021: 21 0.520110 0.586061 1.00000000 :BAN00022: 22 0.520110 0.586061 1.00000000 :BAN00023: 23 0.541528 0.614079 1.00000000 :BAN00024: 24 0.541528 0.614079 1.00000000 :BAN00025: 25 0.650149 0.688362 1.00000000 :BAN00026: 26 0.650149 0.688362 1.00000000 :BAN00027: 27 0.686093 0.718879 0.96168968 :BAN00028: 28 0.686093 0.718879 0.96168968 :BAN00029: 29 0.698946 0.725035 0.03831032 :BAN00030: 30 0.698946 0.725035 0.03831032 :BAN00031: 31 0.731607 0.785870 0.00000000 :BAN00032: 32 0.731607 0.785870 0.00000000 :BAN00033: 33 0.760309 0.834413 0.00000000 :BAN00034: 34 0.760309 0.834413 0.00000000 :BAN00035: 35 0.774850 0.834413 0.00000000 Energy to separate low and high energystates: 0.25509 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.20641 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.933799 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0144 5.3431 0.5293 4.0317 0.0000 0.0000 0.0000 0.1143 0.4328 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9464 -2.6933 5.0316 -0.7847 0.0367 -0.4958 0.0168 -0.4670 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0680 0.4575 0.3114 0.4974 0.4926 0.4692 4.0148 0.6939 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.453642 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8479 4.5268 0.0554 0.0167 0.0000 0.0000 0.0000 0.0193 0.0522 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8225 -0.5344 0.1047 -0.6180 0.0235 -0.7577 0.0079 -0.8419 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0254 0.5104 4.4221 0.4930 0.0319 0.5465 0.0088 0.5827 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.981117 :SUM : SUM OF EIGENVALUES = -6.641813839 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.703717318 Ry :2S 001: 2S -1688.923586531 Ry :2PP001: 2P* -1629.071244375 Ry :2P 001: 2P -1315.600169578 Ry :3S 001: 3S -428.687487002 Ry :3PP001: 3P* -401.598225817 Ry :3P 001: 3P -328.952142797 Ry :3DD001: 3D* -286.655640794 Ry :3D 001: 3D -272.109067954 Ry :4S 001: 4S -110.015340741 Ry :4PP001: 4P* -97.754129253 Ry :4P 001: 4P -78.606024001 Ry :4DD001: 4D* -59.265226158 Ry :4D 001: 4D -55.771077300 Ry :5S 001: 5S -24.012721951 Ry :5PP001: 5P* -19.179464821 Ry :5P 001: 5P -14.518921643 Ry :4FF001: 4F* -30.331270373 Ry :4F 001: 4F -29.403494393 Ry :5DD001: 5D* -7.462923594 Ry :5D 001: 5D -6.765724701 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.353494981 Ry ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4502.481125 0.000000 8705630.079062 8710132.560187 :RTO002: 2 15.064171 0.000000 304.054286 319.118457 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1393624 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.9306518 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4536423 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.97730 1.00021 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1589108 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.9366090 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4522401 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0269248 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011360 :DIS : CHARGE DISTANCE ( 0.0269248 for atom 1 spin 1) 0.0097322 :BIG check (qbig,qrms,qtot) 0.897D-02 0.110D-01 0.973D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.03335 DISTAN 0.0005700 :CHARG: CLM CHARGE TOTAL 15.19696 DISTAN 0.0052716 :REDuction and DMIX in Broyd: 1.0782 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 1.0218 Expected 0.0246 Next 0.0156 All 1.1035 :INFO : Bounds 0.127D+00 0.200D+00 0.641D+01 0.127D+00 :DIRM : MEMORY 8/8 RESCALE 4.276 RED 1.022 PRED 0.025 NEXT 0.016 :INFO : DMIXM and Projections 0.127D+00 0.156D-01 :DIRP : |BROYD|= 0.612D-02 |PRATT|= 0.167D-02 ANGLE= 113.2 DEGREES :DIRB : |BROYD|= 0.166D-01 |PRATT|= 0.310D-01 ANGLE= 30.4 DEGREES MSEC1 MIXING SCHEME WITH 0.127 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1586630 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.9369368 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4522001 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59689.161972 ------- PuO2.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.19334E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79302E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5326652E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5326652E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6649295E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6649295E-02 :DEN : DENSITY INTEGRALS = -22001.781209 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.90178 -2.90178 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.59857 -2.90178 -0.69679 v5,v5c,v5x -3.59857 -2.90178 -0.69679 :VZERY:v0,v0c,v0x -0.83179 0.00000 -0.83179 v5,v5c,v5x -0.83179 0.00000 -0.83179 :VZERX:v0,v0c,v0x -0.83179 0.00000 -0.83179 v5,v5c,v5x -0.83179 0.00000 -0.83179 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7685 E(BOTTOM)= -3.214 E(TOP)= -2.323 LOCAL ORBITAL :E1_0001: E( 1)= -0.5970 E(BOTTOM)= -1.542 E(TOP)= 0.348 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3450 E(BOTTOM)= 0.345 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5750 E(BOTTOM)= -1.108 E(TOP)= -0.042 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7158222 -0.6705369 -0.6705369 -0.6705369 -0.5991696 :EIG00006: -0.4810769 0.3482339 0.3482339 0.3482339 0.5463045 :EIG00011: 0.5463045 0.5463045 0.7186709 0.7186709 0.7186709 :EIG00016: 0.7556227 0.8322785 0.8322785 0.8322785 1.0707159 :EIG00021: 1.0750853 1.0750853 1.6086331 1.6086331 1.6086331 :EIG00026: 1.8165834 1.8165834 1.8165834 2.2163211 2.5684113 :EIG00031: 2.5684113 2.6473718 2.6473718 2.6473718 3.0670908 :EIG00036: 3.0670908 3.0670908 3.2193886 3.2193886 3.2193886 :EIG00041: 3.3594372 3.6461049 3.6461049 3.7805845 3.7805845 :EIG00046: 3.7805845 3.8261821 3.8261821 3.8338727 3.8338727 :EIG00051: 3.8338727 3.8913252 4.1551175 4.1551175 4.1551175 :EIG00056: 4.1659102 4.2366383 4.2366383 4.2366383 4.3962952 :EIG00061: 4.3962952 4.3962952 4.5205638 4.5205638 4.5205638 :EIG00066: 4.8330774 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.27750000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.7158222 -2.7158222 -1.2767278 -1.2767278 -0.5991696 -0.5991696 -0.4902870 -0.4902870 -0.4902870 -0.4902870 -0.4810857 -0.4810857 0.3455194 0.3455194 0.3455194 0.3455194 0.3527990 0.3527990 0.5386469 0.5386469 0.5386469 0.5386469 0.5508154 0.5508154 0.6812977 0.6812977 0.7183996 0.7183996 0.7183996 0.7183996 0.7804514 0.7804514 0.8340417 0.8340417 0.8340417 0.8340417 0.8484315 0.8484315 1.0707159 1.0707159 1.0730249 1.0730249 1.0730249 1.0730249 1.5952230 1.5952230 1.5952230 1.5952230 1.6366745 1.6366745 1.7100826 1.7100826 1.8488431 1.8488431 1.8488431 1.8488431 2.2163211 2.2163211 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.455773 0.549781 1.00000000 :BAN00021: 21 0.519915 0.585950 1.00000000 :BAN00022: 22 0.519915 0.585950 1.00000000 :BAN00023: 23 0.541322 0.613820 1.00000000 :BAN00024: 24 0.541322 0.613820 1.00000000 :BAN00025: 25 0.649657 0.687926 1.00000000 :BAN00026: 26 0.649657 0.687926 1.00000000 :BAN00027: 27 0.685617 0.718400 0.96170005 :BAN00028: 28 0.685617 0.718400 0.96170005 :BAN00029: 29 0.698476 0.724619 0.03829995 :BAN00030: 30 0.698476 0.724619 0.03829995 :BAN00031: 31 0.731111 0.785367 0.00000000 :BAN00032: 32 0.731111 0.785367 0.00000000 :BAN00033: 33 0.759812 0.834042 0.00000000 :BAN00034: 34 0.759812 0.834042 0.00000000 :BAN00035: 35 0.774379 0.834042 0.00000000 Energy to separate low and high energystates: 0.25498 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.20595 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.934427 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0144 5.3432 0.5294 4.0321 0.0000 0.0000 0.0000 0.1143 0.4328 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9464 -2.6937 5.0319 -0.7850 0.0367 -0.4959 0.0168 -0.4671 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0680 0.4569 0.3113 0.4975 0.4927 0.4687 4.0153 0.6935 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.453399 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8479 4.5266 0.0554 0.0167 0.0000 0.0000 0.0000 0.0193 0.0522 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8225 -0.5345 0.1046 -0.6183 0.0235 -0.7580 0.0079 -0.8422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0254 0.5102 4.4219 0.4929 0.0319 0.5460 0.0088 0.5826 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.980948 :SUM : SUM OF EIGENVALUES = -6.654568317 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.704852578 Ry :2S 001: 2S -1688.924795143 Ry :2PP001: 2P* -1629.072434322 Ry :2P 001: 2P -1315.601377898 Ry :3S 001: 3S -428.688783821 Ry :3PP001: 3P* -401.599518350 Ry :3P 001: 3P -328.953438657 Ry :3DD001: 3D* -286.656932181 Ry :3D 001: 3D -272.110362083 Ry :4S 001: 4S -110.016580828 Ry :4PP001: 4P* -97.755369283 Ry :4P 001: 4P -78.607248574 Ry :4DD001: 4D* -59.266452047 Ry :4D 001: 4D -55.772298826 Ry :5S 001: 5S -24.013776647 Ry :5PP001: 5P* -19.180495951 Ry :5P 001: 5P -14.519875697 Ry :4FF001: 4F* -30.332505865 Ry :4F 001: 4F -29.404727362 Ry :5DD001: 5D* -7.463792590 Ry :5D 001: 5D -6.766565715 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.353660150 Ry ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4502.808712 0.000000 8705630.283735 8710133.092447 :RTO002: 2 15.064243 0.000000 304.054398 319.118640 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1390543 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.9312817 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4533992 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.97713 1.00021 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1586630 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.9369368 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4522001 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0251464 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009890 :DIS : CHARGE DISTANCE ( 0.0251464 for atom 1 spin 1) 0.0090415 :BIG check (qbig,qrms,qtot) 0.838D-02 0.103D-01 0.904D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.02910 DISTAN 0.0006770 :CHARG: CLM CHARGE TOTAL 15.19695 DISTAN 0.0049307 :REDuction and DMIX in Broyd: 1.0796 0.2000 :INFO : Dynamic rescale 0.468D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 1.0690 Expected 0.0156 Next 0.0162 All 0.9363 :INFO : Bounds 0.135D+00 0.200D+00 0.616D+01 0.135D+00 :DIRM : MEMORY 8/8 RESCALE 4.682 RED 1.069 PRED 0.016 NEXT 0.016 :INFO : DMIXM and Projections 0.135D+00 0.162D-01 :DIRP : |BROYD|= 0.245D-02 |PRATT|= 0.233D-02 ANGLE= 88.3 DEGREES :DIRB : |BROYD|= 0.159D-01 |PRATT|= 0.310D-01 ANGLE= 22.2 DEGREES MSEC1 MIXING SCHEME WITH 0.135 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1585838 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.9370494 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4521834 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59689.168316 ------- PuO2.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.19333E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79299E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5351335E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5351335E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6649721E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6649721E-02 :DEN : DENSITY INTEGRALS = -22001.679779 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.90156 -2.90156 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.59830 -2.90156 -0.69674 v5,v5c,v5x -3.59830 -2.90156 -0.69674 :VZERY:v0,v0c,v0x -0.83179 0.00000 -0.83179 v5,v5c,v5x -0.83179 0.00000 -0.83179 :VZERX:v0,v0c,v0x -0.83179 0.00000 -0.83179 v5,v5c,v5x -0.83179 0.00000 -0.83179 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7695 E(BOTTOM)= -3.215 E(TOP)= -2.324 LOCAL ORBITAL :E1_0001: E( 1)= -0.5970 E(BOTTOM)= -1.542 E(TOP)= 0.348 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3450 E(BOTTOM)= 0.345 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5750 E(BOTTOM)= -1.108 E(TOP)= -0.042 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7162338 -0.6708158 -0.6708158 -0.6708158 -0.5992312 :EIG00006: -0.4811336 0.3481713 0.3481713 0.3481713 0.5460705 :EIG00011: 0.5460705 0.5460705 0.7181073 0.7181073 0.7181073 :EIG00016: 0.7550536 0.8318859 0.8318859 0.8318859 1.0706565 :EIG00021: 1.0749610 1.0749610 1.6084789 1.6084789 1.6084789 :EIG00026: 1.8164840 1.8164840 1.8164840 2.2162347 2.5683036 :EIG00031: 2.5683036 2.6473024 2.6473024 2.6473024 3.0669429 :EIG00036: 3.0669429 3.0669429 3.2192226 3.2192226 3.2192226 :EIG00041: 3.3592960 3.6459942 3.6459942 3.7804747 3.7804747 :EIG00046: 3.7804747 3.8261423 3.8261423 3.8338079 3.8338079 :EIG00051: 3.8338079 3.8911986 4.1550578 4.1550578 4.1550578 :EIG00056: 4.1658485 4.2365843 4.2365843 4.2365843 4.3961712 :EIG00061: 4.3961712 4.3961712 4.5203501 4.5203501 4.5203501 :EIG00066: 4.8329045 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.28000000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.7162338 -2.7162338 -1.2770596 -1.2770596 -0.5992312 -0.5992312 -0.4905393 -0.4905393 -0.4905393 -0.4905393 -0.4811425 -0.4811425 0.3454562 0.3454562 0.3454562 0.3454562 0.3527372 0.3527372 0.5383751 0.5383751 0.5383751 0.5383751 0.5506228 0.5506228 0.6807212 0.6807212 0.7178755 0.7178755 0.7178755 0.7178755 0.7798920 0.7798920 0.8336424 0.8336424 0.8336424 0.8336424 0.8480131 0.8480131 1.0706565 1.0706565 1.0729000 1.0729000 1.0729000 1.0729000 1.5950676 1.5950676 1.5950676 1.5950676 1.6365236 1.6365236 1.7099918 1.7099918 1.8487466 1.8487466 1.8487466 1.8487466 2.2162347 2.2162347 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.455656 0.549585 1.00000000 :BAN00021: 21 0.519748 0.585886 1.00000000 :BAN00022: 22 0.519748 0.585886 1.00000000 :BAN00023: 23 0.541142 0.613569 1.00000000 :BAN00024: 24 0.541142 0.613569 1.00000000 :BAN00025: 25 0.649101 0.687456 1.00000000 :BAN00026: 26 0.649101 0.687456 1.00000000 :BAN00027: 27 0.685079 0.717876 0.96171142 :BAN00028: 28 0.685079 0.717876 0.96171142 :BAN00029: 29 0.697969 0.724169 0.03828858 :BAN00030: 30 0.697969 0.724169 0.03828858 :BAN00031: 31 0.730585 0.784830 0.00000000 :BAN00032: 32 0.730585 0.784830 0.00000000 :BAN00033: 33 0.759283 0.833642 0.00000000 :BAN00034: 34 0.759283 0.833642 0.00000000 :BAN00035: 35 0.773882 0.833642 0.00000000 Energy to separate low and high energystates: 0.25492 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.20543 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.935209 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0144 5.3432 0.5294 4.0328 0.0000 0.0000 0.0000 0.1143 0.4329 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9464 -2.6941 5.0320 -0.7852 0.0367 -0.4960 0.0168 -0.4672 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0680 0.4562 0.3112 0.4973 0.4927 0.4695 4.0159 0.6930 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.453125 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8478 4.5263 0.0554 0.0167 0.0000 0.0000 0.0000 0.0193 0.0523 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8225 -0.5345 0.1046 -0.6186 0.0235 -0.7580 0.0079 -0.8424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0254 0.5098 4.4217 0.4927 0.0319 0.5459 0.0088 0.5822 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.980974 :SUM : SUM OF EIGENVALUES = -6.666168521 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.706038585 Ry :2S 001: 2S -1688.926066391 Ry :2PP001: 2P* -1629.073684428 Ry :2P 001: 2P -1315.602648830 Ry :3S 001: 3S -428.690149147 Ry :3PP001: 3P* -401.600879396 Ry :3P 001: 3P -328.954802072 Ry :3DD001: 3D* -286.658292392 Ry :3D 001: 3D -272.111724979 Ry :4S 001: 4S -110.017869958 Ry :4PP001: 4P* -97.756658586 Ry :4P 001: 4P -78.608519153 Ry :4DD001: 4D* -59.267724838 Ry :4D 001: 4D -55.773566482 Ry :5S 001: 5S -24.014872991 Ry :5PP001: 5P* -19.181568455 Ry :5P 001: 5P -14.520870256 Ry :4FF001: 4F* -30.333790749 Ry :4F 001: 4F -29.406009294 Ry :5DD001: 5D* -7.464700743 Ry :5D 001: 5D -6.767445395 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.353769361 Ry ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4503.122716 0.000000 8705630.496047 8710133.618764 :RTO002: 2 15.064184 0.000000 304.054481 319.118665 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1388397 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.9320647 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4531248 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.97715 1.00021 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1585838 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.9370494 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4521834 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0223302 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008186 :DIS : CHARGE DISTANCE ( 0.0223302 for atom 1 spin 1) 0.0079891 :BIG check (qbig,qrms,qtot) 0.744D-02 0.913D-02 0.799D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.02860 DISTAN 0.0012041 :CHARG: CLM CHARGE TOTAL 15.19694 DISTAN 0.0043795 :REDuction and DMIX in Broyd: 1.0819 0.2000 :INFO : Dynamic rescale 0.525D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 1.4057 Expected 0.0162 Next 0.0358 All 0.8976 :INFO : Bounds 0.151D+00 0.200D+00 0.279D+01 0.151D+00 :DIRM : MEMORY 8/8 RESCALE 5.248 RED 1.406 PRED 0.016 NEXT 0.036 :INFO : DMIXM and Projections 0.151D+00 0.358D-01 :DIRP : |BROYD|= 0.172D-01 |PRATT|= 0.517D-02 ANGLE= 42.1 DEGREES :DIRB : |BROYD|= 0.445D-01 |PRATT|= 0.310D-01 ANGLE= 142.9 DEGREES MSEC1 MIXING SCHEME WITH 0.151 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1587904 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.9366007 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4523044 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59689.174074 ------- PuO2.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.19341E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79313E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5289675E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5289675E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6650934E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6650934E-02 :DEN : DENSITY INTEGRALS = -22001.933129 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.90274 -2.90274 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.59966 -2.90274 -0.69692 v5,v5c,v5x -3.59966 -2.90274 -0.69692 :VZERY:v0,v0c,v0x -0.83182 0.00000 -0.83182 v5,v5c,v5x -0.83182 0.00000 -0.83182 :VZERX:v0,v0c,v0x -0.83182 0.00000 -0.83182 v5,v5c,v5x -0.83182 0.00000 -0.83182 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7685 E(BOTTOM)= -3.214 E(TOP)= -2.323 LOCAL ORBITAL :E1_0001: E( 1)= -0.5960 E(BOTTOM)= -1.542 E(TOP)= 0.350 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3500 E(BOTTOM)= 0.350 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5750 E(BOTTOM)= -1.108 E(TOP)= -0.042 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7151948 -0.6700964 -0.6700964 -0.6700964 -0.5990506 :EIG00006: -0.4809666 0.3483604 0.3483604 0.3483604 0.5466718 :EIG00011: 0.5466718 0.5466718 0.7195114 0.7195114 0.7195114 :EIG00016: 0.7564659 0.8328452 0.8328452 0.8328452 1.0708513 :EIG00021: 1.0753158 1.0753158 1.6088904 1.6088904 1.6088904 :EIG00026: 1.8167297 1.8167297 1.8167297 2.2165059 2.5686166 :EIG00031: 2.5686166 2.6475206 2.6475206 2.6475206 3.0672686 :EIG00036: 3.0672686 3.0672686 3.2191214 3.2191214 3.2191214 :EIG00041: 3.3592330 3.6463186 3.6463186 3.7807951 3.7807951 :EIG00046: 3.7807951 3.8262935 3.8262935 3.8340213 3.8340213 :EIG00051: 3.8340213 3.8915640 4.1551326 4.1551326 4.1551326 :EIG00056: 4.1660602 4.2367712 4.2367712 4.2367712 4.3960115 :EIG00061: 4.3960115 4.3960115 4.5199079 4.5199079 4.5199079 :EIG00066: 4.8325254 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.27750000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.7151948 -2.7151948 -1.2761964 -1.2761964 -0.5990506 -0.5990506 -0.4898717 -0.4898717 -0.4898717 -0.4898717 -0.4809754 -0.4809754 0.3456467 0.3456467 0.3456467 0.3456467 0.3529243 0.3529243 0.5390646 0.5390646 0.5390646 0.5390646 0.5511250 0.5511250 0.6821360 0.6821360 0.7191763 0.7191763 0.7191763 0.7191763 0.7812957 0.7812957 0.8346232 0.8346232 0.8346232 0.8346232 0.8490512 0.8490512 1.0708513 1.0708513 1.0732561 1.0732561 1.0732561 1.0732561 1.5954819 1.5954819 1.5954819 1.5954819 1.6369272 1.6369272 1.7102547 1.7102547 1.8489843 1.8489843 1.8489843 1.8489843 2.2165059 2.2165059 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.455975 0.550099 1.00000000 :BAN00021: 21 0.520188 0.586069 1.00000000 :BAN00022: 22 0.520188 0.586069 1.00000000 :BAN00023: 23 0.541611 0.614202 1.00000000 :BAN00024: 24 0.541611 0.614202 1.00000000 :BAN00025: 25 0.650467 0.688626 1.00000000 :BAN00026: 26 0.650467 0.688626 1.00000000 :BAN00027: 27 0.686398 0.719176 0.96168226 :BAN00028: 28 0.686398 0.719176 0.96168226 :BAN00029: 29 0.699234 0.725284 0.03831774 :BAN00030: 30 0.699234 0.725284 0.03831774 :BAN00031: 31 0.731908 0.786174 0.00000000 :BAN00032: 32 0.731908 0.786174 0.00000000 :BAN00033: 33 0.760610 0.834623 0.00000000 :BAN00034: 34 0.760610 0.834623 0.00000000 :BAN00035: 35 0.775130 0.834623 0.00000000 Energy to separate low and high energystates: 0.25511 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.20670 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.933266 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0144 5.3430 0.5292 4.0313 0.0000 0.0000 0.0000 0.1142 0.4327 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9464 -2.6931 5.0315 -0.7845 0.0367 -0.4958 0.0168 -0.4670 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0680 0.4577 0.3115 0.4975 0.4925 0.4693 4.0145 0.6942 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.453890 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8479 4.5270 0.0554 0.0167 0.0000 0.0000 0.0000 0.0193 0.0522 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8225 -0.5344 0.1047 -0.6179 0.0235 -0.7575 0.0079 -0.8418 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0254 0.5105 4.4223 0.4931 0.0319 0.5466 0.0088 0.5829 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.981098 :SUM : SUM OF EIGENVALUES = -6.635787551 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.703137829 Ry :2S 001: 2S -1688.922946176 Ry :2PP001: 2P* -1629.070619256 Ry :2P 001: 2P -1315.599529542 Ry :3S 001: 3S -428.686771486 Ry :3PP001: 3P* -401.597514821 Ry :3P 001: 3P -328.951426235 Ry :3DD001: 3D* -286.654930695 Ry :3D 001: 3D -272.108355048 Ry :4S 001: 4S -110.014637469 Ry :4PP001: 4P* -97.753426389 Ry :4P 001: 4P -78.605326871 Ry :4DD001: 4D* -59.264528656 Ry :4D 001: 4D -55.770381343 Ry :5S 001: 5S -24.012103433 Ry :5PP001: 5P* -19.178859773 Ry :5P 001: 5P -14.518360425 Ry :4FF001: 4F* -30.330566612 Ry :4F 001: 4F -29.402791615 Ry :5DD001: 5D* -7.462411503 Ry :5D 001: 5D -6.765228744 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.353593015 Ry ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4502.281224 0.000000 8705630.005134 8710132.286358 :RTO002: 2 15.064513 0.000000 304.054418 319.118931 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1393806 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.9301181 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4538902 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.97728 1.00021 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1587904 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.9366007 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4523044 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0285134 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013649 :DIS : CHARGE DISTANCE ( 0.0285134 for atom 1 spin 1) 0.0104144 :BIG check (qbig,qrms,qtot) 0.950D-02 0.117D-01 0.104D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.03620 DISTAN 0.0006818 :CHARG: CLM CHARGE TOTAL 15.19697 DISTAN 0.0055889 :REDuction and DMIX in Broyd: 1.0769 0.2000 :INFO : Dynamic rescale 0.603D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 0.9872 Expected 0.0358 Next 0.0142 All 1.2573 :INFO : Bounds 0.120D+00 0.200D+00 0.704D+01 0.120D+00 :DIRM : MEMORY 8/8 RESCALE 6.034 RED 0.987 PRED 0.036 NEXT 0.014 :INFO : DMIXM and Projections 0.120D+00 0.142D-01 :DIRP : |BROYD|= 0.677D-01 |PRATT|= 0.268D-02 ANGLE= 77.8 DEGREES :DIRB : |BROYD|= 0.946D-01 |PRATT|= 0.311D-01 ANGLE= 49.5 DEGREES MSEC1 MIXING SCHEME WITH 0.120 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1581482 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.9377687 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4520415 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59689.158901 ------- PuO2.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.19307E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79264E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5382884E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5382884E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6642348E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6642348E-02 :DEN : DENSITY INTEGRALS = -22001.539611 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89912 -2.89912 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.59554 -2.89912 -0.69642 v5,v5c,v5x -3.59554 -2.89912 -0.69642 :VZERY:v0,v0c,v0x -0.83170 0.00000 -0.83170 v5,v5c,v5x -0.83170 0.00000 -0.83170 :VZERX:v0,v0c,v0x -0.83170 0.00000 -0.83170 v5,v5c,v5x -0.83170 0.00000 -0.83170 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7695 E(BOTTOM)= -3.215 E(TOP)= -2.324 LOCAL ORBITAL :E1_0001: E( 1)= -0.5970 E(BOTTOM)= -1.542 E(TOP)= 0.348 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6725 E(BOTTOM)= 0.345 E(TOP)= 1.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5750 E(BOTTOM)= -1.108 E(TOP)= -0.042 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7168075 -0.6712813 -0.6712813 -0.6712813 -0.5995880 :EIG00006: -0.4811160 0.3478224 0.3478224 0.3478224 0.5455743 :EIG00011: 0.5455743 0.5455743 0.7168837 0.7168837 0.7168837 :EIG00016: 0.7535839 0.8304595 0.8304595 0.8304595 1.0703058 :EIG00021: 1.0745852 1.0745852 1.6080628 1.6080628 1.6080628 :EIG00026: 1.8135668 1.8135668 1.8135668 2.2158578 2.5679292 :EIG00031: 2.5679292 2.6469403 2.6469403 2.6469403 3.0612759 :EIG00036: 3.0612759 3.0612759 3.1836549 3.1836549 3.1836549 :EIG00041: 3.3305928 3.6456134 3.6456134 3.7800723 3.7800723 :EIG00046: 3.7800723 3.8257916 3.8257916 3.8334735 3.8334735 :EIG00051: 3.8334735 3.8907958 4.1448883 4.1448883 4.1448883 :EIG00056: 4.1655052 4.2362440 4.2362440 4.2362440 4.3632781 :EIG00061: 4.3632781 4.3632781 4.4558234 4.4558234 4.4558234 :EIG00066: 4.7776909 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.28000000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.7168075 -2.7168075 -1.2775744 -1.2775744 -0.5995880 -0.5995880 -0.4909921 -0.4909921 -0.4909921 -0.4909921 -0.4811243 -0.4811243 0.3451073 0.3451073 0.3451073 0.3451073 0.3523885 0.3523885 0.5377172 0.5377172 0.5377172 0.5377172 0.5501685 0.5501685 0.6786296 0.6786296 0.7164247 0.7164247 0.7164247 0.7164247 0.7790526 0.7790526 0.8323244 0.8323244 0.8323244 0.8323244 0.8471903 0.8471903 1.0703058 1.0703058 1.0725238 1.0725238 1.0725238 1.0725238 1.5946510 1.5946510 1.5946510 1.5946510 1.6361091 1.6361091 1.7077562 1.7077562 1.8455818 1.8455818 1.8455818 1.8455818 2.2158578 2.2158578 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.455256 0.549110 1.00000000 :BAN00021: 21 0.519274 0.585534 1.00000000 :BAN00022: 22 0.519274 0.585534 1.00000000 :BAN00023: 23 0.540669 0.612818 1.00000000 :BAN00024: 24 0.540669 0.612818 1.00000000 :BAN00025: 25 0.647314 0.686100 1.00000000 :BAN00026: 26 0.647314 0.686100 1.00000000 :BAN00027: 27 0.683243 0.716425 0.96184146 :BAN00028: 28 0.683243 0.716425 0.96184146 :BAN00029: 29 0.696785 0.722681 0.03815854 :BAN00030: 30 0.696785 0.722681 0.03815854 :BAN00031: 31 0.729946 0.783937 0.00000000 :BAN00032: 32 0.729946 0.783937 0.00000000 :BAN00033: 33 0.758539 0.832324 0.00000000 :BAN00034: 34 0.758539 0.832324 0.00000000 :BAN00035: 35 0.773168 0.832324 0.00000000 Energy to separate low and high energystates: 0.25457 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.20384 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.943477 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0144 5.3429 0.5293 4.0415 0.0000 0.0000 0.0000 0.1142 0.4329 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9464 -2.6947 5.0322 -0.7857 0.0367 -0.4963 0.0172 -0.4679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0680 0.4506 0.3107 0.5006 0.4926 0.4722 4.0243 0.6911 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.449787 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8476 4.5234 0.0553 0.0167 0.0000 0.0000 0.0000 0.0192 0.0522 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8223 -0.5348 0.1046 -0.6190 0.0235 -0.7585 0.0078 -0.8429 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0253 0.5013 4.4188 0.4917 0.0318 0.5454 0.0088 0.5807 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.980602 :SUM : SUM OF EIGENVALUES = -6.701373458 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.707676072 Ry :2S 001: 2S -1688.927811425 Ry :2PP001: 2P* -1629.075402321 Ry :2P 001: 2P -1315.604392889 Ry :3S 001: 3S -428.691994491 Ry :3PP001: 3P* -401.602721662 Ry :3P 001: 3P -328.956641163 Ry :3DD001: 3D* -286.660134762 Ry :3D 001: 3D -272.113569172 Ry :4S 001: 4S -110.019565320 Ry :4PP001: 4P* -97.758354790 Ry :4P 001: 4P -78.610183568 Ry :4DD001: 4D* -59.269393712 Ry :4D 001: 4D -55.775226714 Ry :5S 001: 5S -24.016283457 Ry :5PP001: 5P* -19.182946422 Ry :5P 001: 5P -14.522142328 Ry :4FF001: 4F* -30.335477457 Ry :4F 001: 4F -29.407691089 Ry :5DD001: 5D* -7.465859101 Ry :5D 001: 5D -6.768566503 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.354139241 Ry ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4503.336588 0.000000 8705630.862502 8710134.199090 :RTO002: 2 15.062595 0.000000 304.054557 319.117152 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1368768 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.9403339 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4497866 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.97678 1.00021 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1581482 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.9377687 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4520415 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0171336 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017600 :DIS : CHARGE DISTANCE ( 0.0171336 for atom 1 spin 1) 0.0068845 :BIG check (qbig,qrms,qtot) 0.571D-02 0.707D-02 0.688D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.00775 DISTAN 0.0024973 :CHARG: CLM CHARGE TOTAL 15.19693 DISTAN 0.0033158 :REDuction and DMIX in Broyd: 1.0860 0.2000 :INFO : Dynamic rescale 0.561D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 2.6235 Expected 0.0142 Next 0.0740 All 0.6599 :INFO : Bounds 0.181D+00 0.200D+00 0.135D+01 0.181D+00 :DIRM : MEMORY 8/8 RESCALE 5.611 RED 2.624 PRED 0.014 NEXT 0.074 :INFO : DMIXM and Projections 0.181D+00 0.740D-01 :DIRP : |BROYD|= 0.237D-01 |PRATT|= 0.138D-01 ANGLE= 12.6 DEGREES :DIRB : |BROYD|= 0.694D-01 |PRATT|= 0.311D-01 ANGLE= 19.0 DEGREES MSEC1 MIXING SCHEME WITH 0.181 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1592697 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.9367169 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4520067 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59689.196611 ------- PuO2.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.19328E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79296E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5281167E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5281167E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6642180E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6642180E-02 :DEN : DENSITY INTEGRALS = -22001.953724 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.90072 -2.90072 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.59737 -2.90072 -0.69665 v5,v5c,v5x -3.59737 -2.90072 -0.69665 :VZERY:v0,v0c,v0x -0.83180 0.00000 -0.83180 v5,v5c,v5x -0.83180 0.00000 -0.83180 :VZERX:v0,v0c,v0x -0.83180 0.00000 -0.83180 v5,v5c,v5x -0.83180 0.00000 -0.83180 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7685 E(BOTTOM)= -3.214 E(TOP)= -2.323 LOCAL ORBITAL :E1_0001: E( 1)= -0.5960 E(BOTTOM)= -1.542 E(TOP)= 0.350 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3500 E(BOTTOM)= 0.350 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5750 E(BOTTOM)= -1.108 E(TOP)= -0.042 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7151308 -0.6701043 -0.6701043 -0.6701043 -0.5992597 :EIG00006: -0.4811870 0.3481696 0.3481696 0.3481696 0.5465803 :EIG00011: 0.5465803 0.5465803 0.7196136 0.7196136 0.7196136 :EIG00016: 0.7565661 0.8328335 0.8328335 0.8328335 1.0706999 :EIG00021: 1.0752072 1.0752072 1.6087536 1.6087536 1.6087536 :EIG00026: 1.8166034 1.8166034 1.8166034 2.2163803 2.5684901 :EIG00031: 2.5684901 2.6473568 2.6473568 2.6473568 3.0671270 :EIG00036: 3.0671270 3.0671270 3.2189907 3.2189907 3.2189907 :EIG00041: 3.3590756 3.6462108 3.6462108 3.7806455 3.7806455 :EIG00046: 3.7806455 3.8260990 3.8260990 3.8338714 3.8338714 :EIG00051: 3.8338714 3.8914494 4.1549660 4.1549660 4.1549660 :EIG00056: 4.1659274 4.2366189 4.2366189 4.2366189 4.3958661 :EIG00061: 4.3958661 4.3958661 4.5197921 4.5197921 4.5197921 :EIG00066: 4.8323933 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.27750000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.7151308 -2.7151308 -1.2761673 -1.2761673 -0.5992597 -0.5992597 -0.4898924 -0.4898924 -0.4898924 -0.4898924 -0.4811958 -0.4811958 0.3454566 0.3454566 0.3454566 0.3454566 0.3527324 0.3527324 0.5389964 0.5389964 0.5389964 0.5389964 0.5510068 0.5510068 0.6822412 0.6822412 0.7192524 0.7192524 0.7192524 0.7192524 0.7813938 0.7813938 0.8346168 0.8346168 0.8346169 0.8346169 0.8490600 0.8490600 1.0706999 1.0706999 1.0731477 1.0731477 1.0731477 1.0731477 1.5953463 1.5953463 1.5953463 1.5953463 1.6367876 1.6367876 1.7101315 1.7101315 1.8488568 1.8488568 1.8488568 1.8488568 2.2163803 2.2163803 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.455811 0.549981 1.00000000 :BAN00021: 21 0.520058 0.585890 1.00000000 :BAN00022: 22 0.520058 0.585890 1.00000000 :BAN00023: 23 0.541486 0.614113 1.00000000 :BAN00024: 24 0.541486 0.614113 1.00000000 :BAN00025: 25 0.650569 0.688670 1.00000000 :BAN00026: 26 0.650569 0.688670 1.00000000 :BAN00027: 27 0.686488 0.719252 0.96168074 :BAN00028: 28 0.686488 0.719252 0.96168074 :BAN00029: 29 0.699305 0.725314 0.03831925 :BAN00030: 30 0.699305 0.725314 0.03831925 :BAN00031: 31 0.731999 0.786259 0.00000000 :BAN00032: 32 0.731999 0.786259 0.00000000 :BAN00033: 33 0.760695 0.834617 0.00000000 :BAN00034: 34 0.760695 0.834617 0.00000000 :BAN00035: 35 0.775195 0.834617 0.00000000 Energy to separate low and high energystates: 0.25493 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.20677 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.932826 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0144 5.3429 0.5291 4.0311 0.0000 0.0000 0.0000 0.1142 0.4326 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9464 -2.6930 5.0313 -0.7845 0.0367 -0.4960 0.0168 -0.4672 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0680 0.4596 0.3116 0.4962 0.4924 0.4702 4.0143 0.6942 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.454080 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8479 4.5272 0.0554 0.0167 0.0000 0.0000 0.0000 0.0193 0.0523 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8225 -0.5346 0.1047 -0.6179 0.0235 -0.7576 0.0079 -0.8418 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0254 0.5112 4.4224 0.4928 0.0319 0.5467 0.0089 0.5830 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.980933 :SUM : SUM OF EIGENVALUES = -6.640929322 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.702749661 Ry :2S 001: 2S -1688.922568449 Ry :2PP001: 2P* -1629.070238713 Ry :2P 001: 2P -1315.599151301 Ry :3S 001: 3S -428.686407402 Ry :3PP001: 3P* -401.597148763 Ry :3P 001: 3P -328.951064675 Ry :3DD001: 3D* -286.654564897 Ry :3D 001: 3D -272.107990362 Ry :4S 001: 4S -110.014322644 Ry :4PP001: 4P* -97.753110842 Ry :4P 001: 4P -78.605021018 Ry :4DD001: 4D* -59.264221455 Ry :4D 001: 4D -55.770076893 Ry :5S 001: 5S -24.011859319 Ry :5PP001: 5P* -19.178620017 Ry :5P 001: 5P -14.518135455 Ry :4FF001: 4F* -30.330256913 Ry :4F 001: 4F -29.402483318 Ry :5DD001: 5D* -7.462203495 Ry :5D 001: 5D -6.765026517 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.353831087 Ry ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4502.124522 0.000000 8705629.908447 8710132.032970 :RTO002: 2 15.064898 0.000000 304.054418 319.119315 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1392753 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.9296777 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4540803 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.97711 1.00021 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1592697 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.9367169 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4520067 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0288230 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016610 :DIS : CHARGE DISTANCE ( 0.0288230 for atom 1 spin 1) 0.0107150 :BIG check (qbig,qrms,qtot) 0.961D-02 0.118D-01 0.107D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.01847 DISTAN 0.0012713 :CHARG: CLM CHARGE TOTAL 15.19697 DISTAN 0.0056739 :REDuction and DMIX in Broyd: 1.0767 0.2000 :INFO : Dynamic rescale 0.614D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 1.2624 Expected 0.0740 Next 0.0191 All 1.5240 :INFO : Bounds 0.119D+00 0.200D+00 0.525D+01 0.119D+00 :DIRM : MEMORY 8/8 RESCALE 6.139 RED 1.262 PRED 0.074 NEXT 0.019 :INFO : DMIXM and Projections 0.119D+00 0.191D-01 :DIRP : |BROYD|= 0.174D-01 |PRATT|= 0.505D-02 ANGLE= 26.2 DEGREES :DIRB : |BROYD|= 0.546D-01 |PRATT|= 0.317D-01 ANGLE= 21.4 DEGREES MSEC1 MIXING SCHEME WITH 0.119 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1589457 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.9372532 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4519005 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59689.161449 ------- PuO2.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.19337E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79297E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5364010E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5364010E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6648170E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6648170E-02 :DEN : DENSITY INTEGRALS = -22001.618560 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.90097 -2.90097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.59768 -2.90097 -0.69671 v5,v5c,v5x -3.59768 -2.90097 -0.69671 :VZERY:v0,v0c,v0x -0.83181 0.00000 -0.83181 v5,v5c,v5x -0.83181 0.00000 -0.83181 :VZERX:v0,v0c,v0x -0.83181 0.00000 -0.83181 v5,v5c,v5x -0.83181 0.00000 -0.83181 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7695 E(BOTTOM)= -3.215 E(TOP)= -2.324 LOCAL ORBITAL :E1_0001: E( 1)= -0.5970 E(BOTTOM)= -1.542 E(TOP)= 0.348 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3450 E(BOTTOM)= 0.345 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5750 E(BOTTOM)= -1.108 E(TOP)= -0.042 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7164061 -0.6709190 -0.6709190 -0.6709190 -0.5993104 :EIG00006: -0.4812191 0.3481104 0.3481104 0.3481104 0.5459362 :EIG00011: 0.5459362 0.5459362 0.7178288 0.7178288 0.7178288 :EIG00016: 0.7547616 0.8316717 0.8316717 0.8316717 1.0706327 :EIG00021: 1.0749256 1.0749256 1.6083899 1.6083899 1.6083899 :EIG00026: 1.8164485 1.8164485 1.8164485 2.2162057 2.5682623 :EIG00031: 2.5682623 2.6472672 2.6472672 2.6472672 3.0668665 :EIG00036: 3.0668665 3.0668665 3.2191458 3.2191458 3.2191458 :EIG00041: 3.3592085 3.6459689 3.6459689 3.7804165 3.7804165 :EIG00046: 3.7804165 3.8261058 3.8261058 3.8337965 3.8337965 :EIG00051: 3.8337965 3.8911444 4.1550331 4.1550331 4.1550331 :EIG00056: 4.1658456 4.2365706 4.2365706 4.2365706 4.3961178 :EIG00061: 4.3961178 4.3961178 4.5202593 4.5202593 4.5202593 :EIG00066: 4.8328198 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.28000000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.7164061 -2.7164061 -1.2771943 -1.2771943 -0.5993104 -0.5993104 -0.4906339 -0.4906339 -0.4906338 -0.4906338 -0.4812279 -0.4812279 0.3453955 0.3453955 0.3453955 0.3453955 0.3526760 0.3526760 0.5382261 0.5382261 0.5382261 0.5382261 0.5505029 0.5505029 0.6804324 0.6804324 0.7176118 0.7176118 0.7176118 0.7176118 0.7796085 0.7796085 0.8334258 0.8334258 0.8334258 0.8334258 0.8477922 0.8477922 1.0706327 1.0706327 1.0728642 1.0728642 1.0728642 1.0728642 1.5949784 1.5949784 1.5949784 1.5949784 1.6364356 1.6364356 1.7099551 1.7099551 1.8487111 1.8487111 1.8487112 1.8487112 2.2162057 2.2162057 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.455566 0.549457 1.00000000 :BAN00021: 21 0.519643 0.585810 1.00000000 :BAN00022: 22 0.519643 0.585810 1.00000000 :BAN00023: 23 0.541029 0.613420 1.00000000 :BAN00024: 24 0.541029 0.613420 1.00000000 :BAN00025: 25 0.648833 0.687217 1.00000000 :BAN00026: 26 0.648833 0.687217 1.00000000 :BAN00027: 27 0.684817 0.717612 0.96172175 :BAN00028: 28 0.684817 0.717612 0.96172175 :BAN00029: 29 0.697718 0.723934 0.03827825 :BAN00030: 30 0.697718 0.723934 0.03827825 :BAN00031: 31 0.730335 0.784558 0.00000000 :BAN00032: 32 0.730335 0.784558 0.00000000 :BAN00033: 33 0.759024 0.833426 0.00000000 :BAN00034: 34 0.759024 0.833426 0.00000000 :BAN00035: 35 0.773635 0.833426 0.00000000 Energy to separate low and high energystates: 0.25487 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.20518 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.935611 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0144 5.3433 0.5294 4.0331 0.0000 0.0000 0.0000 0.1143 0.4328 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9464 -2.6943 5.0321 -0.7853 0.0367 -0.4961 0.0168 -0.4673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0680 0.4552 0.3112 0.4970 0.4927 0.4699 4.0163 0.6927 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.453168 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8479 4.5264 0.0554 0.0167 0.0000 0.0000 0.0000 0.0193 0.0523 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8225 -0.5346 0.1046 -0.6186 0.0235 -0.7581 0.0079 -0.8425 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0254 0.5097 4.4218 0.4926 0.0319 0.5460 0.0088 0.5821 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.981123 :SUM : SUM OF EIGENVALUES = -6.672484135 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.706770807 Ry :2S 001: 2S -1688.926842576 Ry :2PP001: 2P* -1629.074449268 Ry :2P 001: 2P -1315.603424711 Ry :3S 001: 3S -428.690979568 Ry :3PP001: 3P* -401.601706903 Ry :3P 001: 3P -328.955632290 Ry :3DD001: 3D* -286.659119126 Ry :3D 001: 3D -272.112553512 Ry :4S 001: 4S -110.018668552 Ry :4PP001: 4P* -97.757456994 Ry :4P 001: 4P -78.609306456 Ry :4DD001: 4D* -59.268512691 Ry :4D 001: 4D -55.774351039 Ry :5S 001: 5S -24.015520257 Ry :5PP001: 5P* -19.182197224 Ry :5P 001: 5P -14.521438964 Ry :4FF001: 4F* -30.334583510 Ry :4F 001: 4F -29.406800257 Ry :5DD001: 5D* -7.465205868 Ry :5D 001: 5D -6.767929708 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.353867950 Ry ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4503.310142 0.000000 8705630.675495 8710133.985636 :RTO002: 2 15.064456 0.000000 304.054408 319.118865 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1385003 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.9324674 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4531682 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.97730 1.00021 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1589457 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.9372532 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4519005 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0204182 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010300 :DIS : CHARGE DISTANCE ( 0.0204182 for atom 1 spin 1) 0.0074927 :BIG check (qbig,qrms,qtot) 0.681D-02 0.836D-02 0.749D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.02652 DISTAN 0.0012631 :CHARG: CLM CHARGE TOTAL 15.19693 DISTAN 0.0040160 :REDuction and DMIX in Broyd: 1.0834 0.2000 :INFO : Dynamic rescale 0.583D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 0.8626 Expected 0.0191 Next 0.0381 All 0.7156 :INFO : Bounds 0.166D+00 0.200D+00 0.263D+01 0.166D+00 :DIRM : MEMORY 8/8 RESCALE 5.830 RED 0.863 PRED 0.019 NEXT 0.038 :INFO : DMIXM and Projections 0.166D+00 0.381D-01 :DIRP : |BROYD|= 0.890D-02 |PRATT|= 0.665D-02 ANGLE= 71.6 DEGREES :DIRB : |BROYD|= 0.320D-01 |PRATT|= 0.317D-01 ANGLE= 26.7 DEGREES MSEC1 MIXING SCHEME WITH 0.166 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1591776 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.9375840 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4516192 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59689.177169 ------- PuO2.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.19345E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79297E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5409873E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5409873E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6649705E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6649705E-02 :DEN : DENSITY INTEGRALS = -22001.429123 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.90054 -2.90054 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.59724 -2.90054 -0.69669 v5,v5c,v5x -3.59724 -2.90054 -0.69669 :VZERY:v0,v0c,v0x -0.83183 0.00000 -0.83183 v5,v5c,v5x -0.83183 0.00000 -0.83183 :VZERX:v0,v0c,v0x -0.83183 0.00000 -0.83183 v5,v5c,v5x -0.83183 0.00000 -0.83183 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7700 E(BOTTOM)= -3.215 E(TOP)= -2.325 LOCAL ORBITAL :E1_0001: E( 1)= -0.5970 E(BOTTOM)= -1.542 E(TOP)= 0.348 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6725 E(BOTTOM)= 0.345 E(TOP)= 1.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5750 E(BOTTOM)= -1.108 E(TOP)= -0.042 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7170731 -0.6713386 -0.6713386 -0.6713386 -0.5993882 :EIG00006: -0.4809212 0.3480425 0.3480425 0.3480425 0.5455524 :EIG00011: 0.5455524 0.5455524 0.7163964 0.7163964 0.7163964 :EIG00016: 0.7530712 0.8302096 0.8302096 0.8302096 1.0705937 :EIG00021: 1.0747821 1.0747821 1.6081716 1.6081716 1.6081716 :EIG00026: 1.8138091 1.8138091 1.8138091 2.2161215 2.5681371 :EIG00031: 2.5681371 2.6472062 2.6472062 2.6472062 3.0614369 :EIG00036: 3.0614369 3.0614369 3.1838192 3.1838192 3.1838192 :EIG00041: 3.3307504 3.6458529 3.6458529 3.7802788 3.7802788 :EIG00046: 3.7802788 3.8260850 3.8260850 3.8337584 3.8337584 :EIG00051: 3.8337584 3.8909811 4.1451870 4.1451870 4.1451870 :EIG00056: 4.1658199 4.2365443 4.2365443 4.2365443 4.3635095 :EIG00061: 4.3635095 4.3635095 4.4560074 4.4560074 4.4560074 :EIG00066: 4.7778651 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.28000000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.7170731 -2.7170731 -1.2777320 -1.2777320 -0.5993882 -0.5993882 -0.4910182 -0.4910182 -0.4910182 -0.4910182 -0.4809295 -0.4809295 0.3453269 0.3453269 0.3453269 0.3453269 0.3526092 0.3526092 0.5376440 0.5376440 0.5376440 0.5376440 0.5502002 0.5502002 0.6781217 0.6781217 0.7159937 0.7159937 0.7159937 0.7159937 0.7785567 0.7785567 0.8320634 0.8320634 0.8320634 0.8320634 0.8469054 0.8469054 1.0705937 1.0705937 1.0727196 1.0727196 1.0727196 1.0727196 1.5947582 1.5947582 1.5947582 1.5947582 1.6362230 1.6362230 1.7079893 1.7079893 1.8458261 1.8458261 1.8458261 1.8458261 2.2161215 2.2161215 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.455390 0.549125 1.00000000 :BAN00021: 21 0.519346 0.585733 1.00000000 :BAN00022: 22 0.519346 0.585733 1.00000000 :BAN00023: 23 0.540721 0.612759 1.00000000 :BAN00024: 24 0.540721 0.612759 1.00000000 :BAN00025: 25 0.646851 0.685747 1.00000000 :BAN00026: 26 0.646851 0.685747 1.00000000 :BAN00027: 27 0.682805 0.715994 0.96187384 :BAN00028: 28 0.682805 0.715994 0.96187384 :BAN00029: 29 0.696382 0.722352 0.03812616 :BAN00030: 30 0.696382 0.722352 0.03812616 :BAN00031: 31 0.729524 0.783476 0.00000000 :BAN00032: 32 0.729524 0.783476 0.00000000 :BAN00033: 33 0.758104 0.832063 0.00000000 :BAN00034: 34 0.758104 0.832063 0.00000000 :BAN00035: 35 0.772777 0.832063 0.00000000 Energy to separate low and high energystates: 0.25481 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.20343 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.944500 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0144 5.3432 0.5294 4.0422 0.0000 0.0000 0.0000 0.1142 0.4329 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9464 -2.6950 5.0326 -0.7857 0.0367 -0.4961 0.0172 -0.4678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0680 0.4492 0.3106 0.4999 0.4926 0.4748 4.0250 0.6906 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.449510 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8476 4.5231 0.0553 0.0166 0.0000 0.0000 0.0000 0.0192 0.0522 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8223 -0.5346 0.1045 -0.6191 0.0235 -0.7585 0.0078 -0.8429 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0253 0.4999 4.4186 0.4917 0.0318 0.5458 0.0088 0.5808 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.980320 :SUM : SUM OF EIGENVALUES = -6.701117666 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.709089519 Ry :2S 001: 2S -1688.929297695 Ry :2PP001: 2P* -1629.076869981 Ry :2P 001: 2P -1315.605879209 Ry :3S 001: 3S -428.693586191 Ry :3PP001: 3P* -401.604307143 Ry :3P 001: 3P -328.958234413 Ry :3DD001: 3D* -286.661717745 Ry :3D 001: 3D -272.115156129 Ry :4S 001: 4S -110.021119838 Ry :4PP001: 4P* -97.759908763 Ry :4P 001: 4P -78.611718904 Ry :4DD001: 4D* -59.270929248 Ry :4D 001: 4D -55.776756527 Ry :5S 001: 5S -24.017550972 Ry :5PP001: 5P* -19.184178585 Ry :5P 001: 5P -14.523259229 Ry :4FF001: 4F* -30.337020593 Ry :4F 001: 4F -29.409231176 Ry :5DD001: 5D* -7.466851122 Ry :5D 001: 5D -6.769517399 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.353951595 Ry ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4503.807153 0.000000 8705631.179061 8710134.986214 :RTO002: 2 15.062916 0.000000 304.054340 319.117257 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1361253 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.9413589 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4495098 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.97650 1.00021 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1591776 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.9375840 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4516192 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0204191 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016365 :DIS : CHARGE DISTANCE ( 0.0204191 for atom 1 spin 1) 0.0078973 :BIG check (qbig,qrms,qtot) 0.681D-02 0.839D-02 0.790D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.02867 DISTAN 0.0012643 :CHARG: CLM CHARGE TOTAL 15.19691 DISTAN 0.0039738 :REDuction and DMIX in Broyd: 1.0834 0.2000 :INFO : Dynamic rescale 0.568D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.9952 Expected 0.0381 Next 0.0437 All 0.9900 :INFO : Bounds 0.168D+00 0.200D+00 0.229D+01 0.168D+00 :DIRM : MEMORY 8/8 RESCALE 5.683 RED 0.995 PRED 0.038 NEXT 0.044 :INFO : DMIXM and Projections 0.168D+00 0.437D-01 :DIRP : |BROYD|= 0.332D-01 |PRATT|= 0.656D-02 ANGLE= 4.7 DEGREES :DIRB : |BROYD|= 0.377D-01 |PRATT|= 0.316D-01 ANGLE= 53.4 DEGREES MSEC1 MIXING SCHEME WITH 0.168 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1599289 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.9370605 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4515053 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59689.196777 ------- PuO2.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.19372E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79328E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5388575E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5388575E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6653488E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6653488E-02 :DEN : DENSITY INTEGRALS = -22001.540248 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.90218 -2.90218 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.59909 -2.90218 -0.69691 v5,v5c,v5x -3.59909 -2.90218 -0.69691 :VZERY:v0,v0c,v0x -0.83193 0.00000 -0.83193 v5,v5c,v5x -0.83193 0.00000 -0.83193 :VZERX:v0,v0c,v0x -0.83193 0.00000 -0.83193 v5,v5c,v5x -0.83193 0.00000 -0.83193 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7695 E(BOTTOM)= -3.215 E(TOP)= -2.324 LOCAL ORBITAL :E1_0001: E( 1)= -0.5970 E(BOTTOM)= -1.542 E(TOP)= 0.348 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3450 E(BOTTOM)= 0.345 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5750 E(BOTTOM)= -1.108 E(TOP)= -0.042 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7165460 -0.6709022 -0.6709022 -0.6709022 -0.5991282 :EIG00006: -0.4810444 0.3483148 0.3483148 0.3483148 0.5459632 :EIG00011: 0.5459632 0.5459632 0.7175220 0.7175220 0.7175220 :EIG00016: 0.7544356 0.8315276 0.8315276 0.8315276 1.0709048 :EIG00021: 1.0751319 1.0751319 1.6085186 1.6085186 1.6085186 :EIG00026: 1.8166879 1.8166879 1.8166879 2.2164682 2.5684727 :EIG00031: 2.5684727 2.6475199 2.6475199 2.6475199 3.0670430 :EIG00036: 3.0670430 3.0670430 3.2193320 3.2193320 3.2193320 :EIG00041: 3.3593784 3.6462134 3.6462134 3.7806246 3.7806246 :EIG00046: 3.7806246 3.8263748 3.8263748 3.8340674 3.8340674 :EIG00051: 3.8340674 3.8913406 4.1553269 4.1553269 4.1553269 :EIG00056: 4.1661487 4.2368540 4.2368540 4.2368540 4.3963476 :EIG00061: 4.3963476 4.3963476 4.5204639 4.5204639 4.5204639 :EIG00066: 4.8330106 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.28000000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.7165460 -2.7165460 -1.2772526 -1.2772526 -0.5991282 -0.5991282 -0.4905936 -0.4905936 -0.4905936 -0.4905936 -0.4810533 -0.4810533 0.3455997 0.3455997 0.3455997 0.3455997 0.3528807 0.3528807 0.5382171 0.5382171 0.5382171 0.5382171 0.5505677 0.5505677 0.6801093 0.6801093 0.7173429 0.7173429 0.7173429 0.7173429 0.7792956 0.7792956 0.8332751 0.8332751 0.8332751 0.8332751 0.8476250 0.8476250 1.0709048 1.0709048 1.0730696 1.0730696 1.0730696 1.0730696 1.5951061 1.5951061 1.5951061 1.5951061 1.6365681 1.6365681 1.7101877 1.7101877 1.8489520 1.8489520 1.8489520 1.8489520 2.2164682 2.2164682 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.455705 0.549510 1.00000000 :BAN00021: 21 0.519738 0.585993 1.00000000 :BAN00022: 22 0.519738 0.585993 1.00000000 :BAN00023: 23 0.541108 0.613420 1.00000000 :BAN00024: 24 0.541108 0.613420 1.00000000 :BAN00025: 25 0.648543 0.687003 1.00000000 :BAN00026: 26 0.648543 0.687003 1.00000000 :BAN00027: 27 0.684543 0.717343 0.96173760 :BAN00028: 28 0.684543 0.717343 0.96173760 :BAN00029: 29 0.697472 0.723736 0.03826240 :BAN00030: 30 0.697472 0.723736 0.03826240 :BAN00031: 31 0.730077 0.784270 0.00000000 :BAN00032: 32 0.730077 0.784270 0.00000000 :BAN00033: 33 0.758754 0.833275 0.00000000 :BAN00034: 34 0.758754 0.833275 0.00000000 :BAN00035: 35 0.773396 0.833275 0.00000000 Energy to separate low and high energystates: 0.25509 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.20492 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.936462 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0144 5.3435 0.5295 4.0337 0.0000 0.0000 0.0000 0.1143 0.4329 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9464 -2.6945 5.0324 -0.7853 0.0367 -0.4959 0.0168 -0.4671 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0680 0.4595 0.3111 0.4959 0.4928 0.4702 4.0169 0.6925 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.453451 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8479 4.5267 0.0553 0.0167 0.0000 0.0000 0.0000 0.0193 0.0522 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8225 -0.5344 0.1045 -0.6186 0.0235 -0.7581 0.0079 -0.8424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0254 0.5112 4.4221 0.4925 0.0318 0.5460 0.0088 0.5820 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.982082 :SUM : SUM OF EIGENVALUES = -6.668767159 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.707818505 Ry :2S 001: 2S -1688.927947286 Ry :2PP001: 2P* -1629.075539722 Ry :2P 001: 2P -1315.604529418 Ry :3S 001: 3S -428.692154390 Ry :3PP001: 3P* -401.602878432 Ry :3P 001: 3P -328.956806043 Ry :3DD001: 3D* -286.660289415 Ry :3D 001: 3D -272.113725903 Ry :4S 001: 4S -110.019782137 Ry :4PP001: 4P* -97.758570646 Ry :4P 001: 4P -78.610401673 Ry :4DD001: 4D* -59.269609240 Ry :4D 001: 4D -55.775442195 Ry :5S 001: 5S -24.016408542 Ry :5PP001: 5P* -19.183059291 Ry :5P 001: 5P -14.522215390 Ry :4FF001: 4F* -30.335688007 Ry :4F 001: 4F -29.407901838 Ry :5DD001: 5D* -7.465889346 Ry :5D 001: 5D -6.768582530 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.353728910 Ry ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4503.665939 0.000000 8705630.939214 8710134.605154 :RTO002: 2 15.064848 0.000000 304.054271 319.119119 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1380420 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.9333202 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4534512 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.97826 1.00020 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1599289 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.9370605 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4515053 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0179075 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015451 :DIS : CHARGE DISTANCE ( 0.0179075 for atom 1 spin 1) 0.0069992 :BIG check (qbig,qrms,qtot) 0.597D-02 0.736D-02 0.700D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.04431 DISTAN 0.0004022 :CHARG: CLM CHARGE TOTAL 15.19692 DISTAN 0.0035121 :REDuction and DMIX in Broyd: 1.0854 0.2000 :INFO : Dynamic rescale 0.570D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.6642 Expected 0.0437 Next 0.0269 All 0.8671 :INFO : Bounds 0.200D+00 0.200D+00 0.372D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.699 RED 0.664 PRED 0.044 NEXT 0.027 :INFO : DMIXM and Projections 0.200D+00 0.269D-01 :DIRP : |BROYD|= 0.915D-02 |PRATT|= 0.249D-02 ANGLE= 39.7 DEGREES :DIRB : |BROYD|= 0.124D-01 |PRATT|= 0.326D-01 ANGLE= 50.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1593523 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.9372549 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4516964 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59689.175057 ------- PuO2.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.19362E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79318E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5406690E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5406690E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6652315E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6652315E-02 :DEN : DENSITY INTEGRALS = -22001.491166 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.90195 -2.90195 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.59877 -2.90195 -0.69682 v5,v5c,v5x -3.59877 -2.90195 -0.69682 :VZERY:v0,v0c,v0x -0.83188 0.00000 -0.83188 v5,v5c,v5x -0.83188 0.00000 -0.83188 :VZERX:v0,v0c,v0x -0.83188 0.00000 -0.83188 v5,v5c,v5x -0.83188 0.00000 -0.83188 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7700 E(BOTTOM)= -3.215 E(TOP)= -2.325 LOCAL ORBITAL :E1_0001: E( 1)= -0.5970 E(BOTTOM)= -1.542 E(TOP)= 0.348 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6725 E(BOTTOM)= 0.345 E(TOP)= 1.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5750 E(BOTTOM)= -1.108 E(TOP)= -0.042 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7167914 -0.6710926 -0.6710926 -0.6710926 -0.5991817 :EIG00006: -0.4807169 0.3482475 0.3482475 0.3482475 0.5458042 :EIG00011: 0.5458042 0.5458042 0.7167519 0.7167519 0.7167519 :EIG00016: 0.7534331 0.8305100 0.8305100 0.8305100 1.0708026 :EIG00021: 1.0749980 1.0749980 1.6084050 1.6084050 1.6084050 :EIG00026: 1.8140289 1.8140289 1.8140289 2.2163447 2.5683523 :EIG00031: 2.5683523 2.6474212 2.6474212 2.6474212 3.0616832 :EIG00036: 3.0616832 3.0616832 3.1840795 3.1840795 3.1840795 :EIG00041: 3.3309959 3.6460760 3.6460760 3.7805089 3.7805089 :EIG00046: 3.7805089 3.8262965 3.8262965 3.8339607 3.8339607 :EIG00051: 3.8339607 3.8912082 4.1454142 4.1454142 4.1454142 :EIG00056: 4.1660299 4.2367508 4.2367508 4.2367508 4.3637522 :EIG00061: 4.3637522 4.3637522 4.4563066 4.4563066 4.4563066 :EIG00066: 4.7781364 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.28000000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.7167914 -2.7167914 -1.2774702 -1.2774702 -0.5991817 -0.5991817 -0.4907760 -0.4907760 -0.4907760 -0.4907760 -0.4807252 -0.4807252 0.3455320 0.3455320 0.3455320 0.3455320 0.3528141 0.3528141 0.5379071 0.5379071 0.5379071 0.5379071 0.5504406 0.5504406 0.6784831 0.6784831 0.7163370 0.7163370 0.7163370 0.7163370 0.7789139 0.7789139 0.8323664 0.8323664 0.8323664 0.8323664 0.8472126 0.8472126 1.0708026 1.0708026 1.0729357 1.0729357 1.0729357 1.0729357 1.5949917 1.5949917 1.5949917 1.5949917 1.6364559 1.6364559 1.7082089 1.7082089 1.8460461 1.8460461 1.8460461 1.8460461 2.2163447 2.2163447 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.455611 0.549369 1.00000000 :BAN00021: 21 0.519579 0.585938 1.00000000 :BAN00022: 22 0.519579 0.585938 1.00000000 :BAN00023: 23 0.540957 0.613018 1.00000000 :BAN00024: 24 0.540957 0.613018 1.00000000 :BAN00025: 25 0.647200 0.686073 1.00000000 :BAN00026: 26 0.647200 0.686073 1.00000000 :BAN00027: 27 0.683148 0.716337 0.96186347 :BAN00028: 28 0.683148 0.716337 0.96186347 :BAN00029: 29 0.696718 0.722672 0.03813653 :BAN00030: 30 0.696718 0.722672 0.03813653 :BAN00031: 31 0.729863 0.783826 0.00000000 :BAN00032: 32 0.729863 0.783826 0.00000000 :BAN00033: 33 0.758446 0.832366 0.00000000 :BAN00034: 34 0.758446 0.832366 0.00000000 :BAN00035: 35 0.773109 0.832366 0.00000000 Energy to separate low and high energystates: 0.25501 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.20377 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.944099 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0144 5.3431 0.5293 4.0419 0.0000 0.0000 0.0000 0.1142 0.4329 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9464 -2.6947 5.0325 -0.7855 0.0367 -0.4959 0.0172 -0.4676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0680 0.4526 0.3106 0.4997 0.4926 0.4745 4.0247 0.6909 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.449441 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8476 4.5231 0.0553 0.0166 0.0000 0.0000 0.0000 0.0192 0.0522 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8223 -0.5344 0.1045 -0.6188 0.0235 -0.7583 0.0078 -0.8427 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0253 0.5006 4.4186 0.4918 0.0318 0.5456 0.0088 0.5809 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.979782 :SUM : SUM OF EIGENVALUES = -6.688111767 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.708388071 Ry :2S 001: 2S -1688.928565968 Ry :2PP001: 2P* -1629.076146471 Ry :2P 001: 2P -1315.605147901 Ry :3S 001: 3S -428.692815522 Ry :3PP001: 3P* -401.603538710 Ry :3P 001: 3P -328.957463804 Ry :3DD001: 3D* -286.660949930 Ry :3D 001: 3D -272.114386978 Ry :4S 001: 4S -110.020371379 Ry :4PP001: 4P* -97.759160508 Ry :4P 001: 4P -78.610979425 Ry :4DD001: 4D* -59.270189425 Ry :4D 001: 4D -55.776019337 Ry :5S 001: 5S -24.016923845 Ry :5PP001: 5P* -19.183566083 Ry :5P 001: 5P -14.522693955 Ry :4FF001: 4F* -30.336277481 Ry :4F 001: 4F -29.408489458 Ry :5DD001: 5D* -7.466334716 Ry :5D 001: 5D -6.769016884 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.353784127 Ry ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4503.677288 0.000000 8705631.025079 8710134.702366 :RTO002: 2 15.062984 0.000000 304.054406 319.117390 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1361258 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.9409579 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4494409 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.97597 1.00022 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1593523 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.9372549 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4516964 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0189426 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017256 :DIS : CHARGE DISTANCE ( 0.0189426 for atom 1 spin 1) 0.0074646 :BIG check (qbig,qrms,qtot) 0.631D-02 0.780D-02 0.746D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.03995 DISTAN 0.0006738 :CHARG: CLM CHARGE TOTAL 15.19692 DISTAN 0.0036970 :REDuction and DMIX in Broyd: 1.0845 0.2000 :INFO : Dynamic rescale 0.561D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 1.3990 Expected 0.0269 Next 0.0293 All 1.0572 :INFO : Bounds 0.189D+00 0.200D+00 0.342D+01 0.189D+00 :DIRM : MEMORY 8/8 RESCALE 5.612 RED 1.399 PRED 0.027 NEXT 0.029 :INFO : DMIXM and Projections 0.189D+00 0.293D-01 :DIRP : |BROYD|= 0.126D-01 |PRATT|= 0.388D-02 ANGLE= 14.3 DEGREES :DIRB : |BROYD|= 0.138D-01 |PRATT|= 0.326D-01 ANGLE= 62.7 DEGREES MSEC1 MIXING SCHEME WITH 0.189 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1598741 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.9370424 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4515418 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59689.190524 ------- PuO2.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.19377E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79333E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5400992E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5400992E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6653076E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6653076E-02 :DEN : DENSITY INTEGRALS = -22001.531258 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.90249 -2.90249 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.59938 -2.90249 -0.69689 v5,v5c,v5x -3.59938 -2.90249 -0.69689 :VZERY:v0,v0c,v0x -0.83193 0.00000 -0.83193 v5,v5c,v5x -0.83193 0.00000 -0.83193 :VZERX:v0,v0c,v0x -0.83193 0.00000 -0.83193 v5,v5c,v5x -0.83193 0.00000 -0.83193 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7695 E(BOTTOM)= -3.215 E(TOP)= -2.324 LOCAL ORBITAL :E1_0001: E( 1)= -0.5970 E(BOTTOM)= -1.542 E(TOP)= 0.348 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3450 E(BOTTOM)= 0.345 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5750 E(BOTTOM)= -1.108 E(TOP)= -0.042 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7165678 -0.6708992 -0.6708992 -0.6708992 -0.5990796 :EIG00006: -0.4809942 0.3483621 0.3483621 0.3483621 0.5459771 :EIG00011: 0.5459771 0.5459771 0.7174798 0.7174798 0.7174798 :EIG00016: 0.7543969 0.8315147 0.8315147 0.8315147 1.0709505 :EIG00021: 1.0751626 1.0751626 1.6085521 1.6085521 1.6085521 :EIG00026: 1.8167255 1.8167255 1.8167255 2.2165118 2.5685074 :EIG00031: 2.5685074 2.6475661 2.6475661 2.6475661 3.0670785 :EIG00036: 3.0670785 3.0670785 3.2193649 3.2193649 3.2193649 :EIG00041: 3.3594153 3.6462507 3.6462507 3.7806638 3.7806638 :EIG00046: 3.7806638 3.8264273 3.8264273 3.8341097 3.8341097 :EIG00051: 3.8341097 3.8913728 4.1553767 4.1553767 4.1553767 :EIG00056: 4.1661942 4.2369007 4.2369007 4.2369007 4.3963873 :EIG00061: 4.3963873 4.3963873 4.5204970 4.5204970 4.5204970 :EIG00066: 4.8330452 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.28000000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.7165678 -2.7165678 -1.2772619 -1.2772619 -0.5990796 -0.5990796 -0.4905867 -0.4905867 -0.4905866 -0.4905866 -0.4810030 -0.4810030 0.3456469 0.3456469 0.3456469 0.3456469 0.3529281 0.3529281 0.5382239 0.5382239 0.5382239 0.5382239 0.5505896 0.5505896 0.6800664 0.6800664 0.7173079 0.7173079 0.7173079 0.7173079 0.7792572 0.7792572 0.8332611 0.8332611 0.8332611 0.8332611 0.8476064 0.8476064 1.0709505 1.0709505 1.0731003 1.0731003 1.0731003 1.0731003 1.5951393 1.5951393 1.5951393 1.5951393 1.6366022 1.6366022 1.7102239 1.7102239 1.8489900 1.8489900 1.8489900 1.8489900 2.2165118 2.2165118 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.455743 0.549534 1.00000000 :BAN00021: 21 0.519765 0.586041 1.00000000 :BAN00022: 22 0.519765 0.586041 1.00000000 :BAN00023: 23 0.541133 0.613432 1.00000000 :BAN00024: 24 0.541133 0.613432 1.00000000 :BAN00025: 25 0.648499 0.686978 1.00000000 :BAN00026: 26 0.648499 0.686978 1.00000000 :BAN00027: 27 0.684503 0.717308 0.96173759 :BAN00028: 28 0.684503 0.717308 0.96173759 :BAN00029: 29 0.697438 0.723714 0.03826241 :BAN00030: 30 0.697438 0.723714 0.03826241 :BAN00031: 31 0.730038 0.784235 0.00000000 :BAN00032: 32 0.730038 0.784235 0.00000000 :BAN00033: 33 0.758717 0.833261 0.00000000 :BAN00034: 34 0.758717 0.833261 0.00000000 :BAN00035: 35 0.773364 0.833261 0.00000000 Energy to separate low and high energystates: 0.25513 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.20489 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.936667 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0144 5.3435 0.5295 4.0339 0.0000 0.0000 0.0000 0.1143 0.4330 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9464 -2.6945 5.0325 -0.7853 0.0367 -0.4959 0.0168 -0.4671 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0680 0.4599 0.3111 0.4962 0.4928 0.4699 4.0170 0.6925 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.453554 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8479 4.5268 0.0553 0.0167 0.0000 0.0000 0.0000 0.0193 0.0522 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8225 -0.5344 0.1045 -0.6186 0.0235 -0.7581 0.0079 -0.8424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0254 0.5117 4.4223 0.4926 0.0318 0.5461 0.0088 0.5820 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.982518 :SUM : SUM OF EIGENVALUES = -6.667220249 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.707926554 Ry :2S 001: 2S -1688.928083620 Ry :2PP001: 2P* -1629.075669525 Ry :2P 001: 2P -1315.604665722 Ry :3S 001: 3S -428.692311866 Ry :3PP001: 3P* -401.603035684 Ry :3P 001: 3P -328.956961478 Ry :3DD001: 3D* -286.660447055 Ry :3D 001: 3D -272.113883710 Ry :4S 001: 4S -110.019900668 Ry :4PP001: 4P* -97.758689591 Ry :4P 001: 4P -78.610515566 Ry :4DD001: 4D* -59.269724589 Ry :4D 001: 4D -55.775556417 Ry :5S 001: 5S -24.016514581 Ry :5PP001: 5P* -19.183163682 Ry :5P 001: 5P -14.522313980 Ry :4FF001: 4F* -30.335808693 Ry :4F 001: 4F -29.408021747 Ry :5DD001: 5D* -7.465979254 Ry :5D 001: 5D -6.768669460 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.353718846 Ry ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4503.723374 0.000000 8705630.946058 8710134.669432 :RTO002: 2 15.064837 0.000000 304.054377 319.119214 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1380680 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.9335255 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4535535 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.97870 1.00019 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1598741 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.9370424 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4515418 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0174760 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015917 :DIS : CHARGE DISTANCE ( 0.0174760 for atom 1 spin 1) 0.0068865 :BIG check (qbig,qrms,qtot) 0.583D-02 0.719D-02 0.689D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.04597 DISTAN 0.0005659 :CHARG: CLM CHARGE TOTAL 15.19692 DISTAN 0.0034238 :REDuction and DMIX in Broyd: 1.0857 0.2000 :INFO : Dynamic rescale 0.558D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.8840 Expected 0.0293 Next 0.0107 All 0.9249 :INFO : Bounds 0.200D+00 0.200D+00 0.939D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.580 RED 0.884 PRED 0.029 NEXT 0.011 :INFO : DMIXM and Projections 0.200D+00 0.107D-01 :DIRP : |BROYD|= 0.109D-01 |PRATT|= 0.343D-02 ANGLE= 14.8 DEGREES :DIRB : |BROYD|= 0.137D-01 |PRATT|= 0.319D-01 ANGLE= 52.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1592573 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.9372646 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4517391 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59689.174059 ------- PuO2.scf0 -------- --------- :ITE054: 54. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.19367E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79322E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5419924E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5419924E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6651394E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6651394E-02 :DEN : DENSITY INTEGRALS = -22001.485008 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.90218 -2.90218 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.59895 -2.90218 -0.69677 v5,v5c,v5x -3.59895 -2.90218 -0.69677 :VZERY:v0,v0c,v0x -0.83187 0.00000 -0.83187 v5,v5c,v5x -0.83187 0.00000 -0.83187 :VZERX:v0,v0c,v0x -0.83187 0.00000 -0.83187 v5,v5c,v5x -0.83187 0.00000 -0.83187 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7700 E(BOTTOM)= -3.215 E(TOP)= -2.325 LOCAL ORBITAL :E1_0001: E( 1)= -0.5970 E(BOTTOM)= -1.542 E(TOP)= 0.348 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6725 E(BOTTOM)= 0.345 E(TOP)= 1.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5750 E(BOTTOM)= -1.108 E(TOP)= -0.042 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7167976 -0.6710813 -0.6710813 -0.6710813 -0.5991333 :EIG00006: -0.4806657 0.3482932 0.3482932 0.3482932 0.5458248 :EIG00011: 0.5458248 0.5458248 0.7167302 0.7167302 0.7167302 :EIG00016: 0.7534158 0.8305116 0.8305116 0.8305116 1.0708430 :EIG00021: 1.0750259 1.0750259 1.6084424 1.6084424 1.6084424 :EIG00026: 1.8140613 1.8140613 1.8140613 2.2163842 2.5683831 :EIG00031: 2.5683831 2.6474623 2.6474623 2.6474623 3.0617181 :EIG00036: 3.0617181 3.0617181 3.1841088 3.1841088 3.1841088 :EIG00041: 3.3310322 3.6461095 3.6461095 3.7805443 3.7805443 :EIG00046: 3.7805443 3.8263420 3.8263420 3.8339966 3.8339966 :EIG00051: 3.8339966 3.8912378 4.1454558 4.1454558 4.1454558 :EIG00056: 4.1660697 4.2367905 4.2367905 4.2367905 4.3637869 :EIG00061: 4.3637869 4.3637869 4.4563395 4.4563395 4.4563395 :EIG00066: 4.7781678 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.28000000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.7167976 -2.7167976 -1.2774674 -1.2774674 -0.5991333 -0.5991333 -0.4907618 -0.4907618 -0.4907618 -0.4907618 -0.4806740 -0.4806740 0.3455776 0.3455776 0.3455776 0.3455776 0.3528599 0.3528599 0.5379220 0.5379220 0.5379220 0.5379220 0.5504676 0.5504676 0.6784615 0.6784615 0.7163212 0.7163212 0.7163212 0.7163212 0.7788962 0.7788962 0.8323670 0.8323670 0.8323670 0.8323670 0.8472093 0.8472093 1.0708430 1.0708430 1.0729636 1.0729636 1.0729636 1.0729636 1.5950290 1.5950290 1.5950290 1.5950290 1.6364938 1.6364938 1.7082401 1.7082401 1.8460790 1.8460790 1.8460790 1.8460790 2.2163842 2.2163842 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.455651 0.549399 1.00000000 :BAN00021: 21 0.519609 0.585987 1.00000000 :BAN00022: 22 0.519609 0.585987 1.00000000 :BAN00023: 23 0.540986 0.613037 1.00000000 :BAN00024: 24 0.540986 0.613037 1.00000000 :BAN00025: 25 0.647176 0.686065 1.00000000 :BAN00026: 26 0.647176 0.686065 1.00000000 :BAN00027: 27 0.683127 0.716321 0.96186340 :BAN00028: 28 0.683127 0.716321 0.96186340 :BAN00029: 29 0.696703 0.722667 0.03813660 :BAN00030: 30 0.696703 0.722667 0.03813660 :BAN00031: 31 0.729843 0.783811 0.00000000 :BAN00032: 32 0.729843 0.783811 0.00000000 :BAN00033: 33 0.758428 0.832367 0.00000000 :BAN00034: 34 0.758428 0.832367 0.00000000 :BAN00035: 35 0.773095 0.832367 0.00000000 Energy to separate low and high energystates: 0.25506 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.20376 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.944212 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0144 5.3432 0.5293 4.0420 0.0000 0.0000 0.0000 0.1142 0.4329 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9464 -2.6947 5.0326 -0.7855 0.0367 -0.4959 0.0172 -0.4675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0680 0.4518 0.3106 0.4994 0.4926 0.4749 4.0248 0.6909 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.449353 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8476 4.5230 0.0553 0.0166 0.0000 0.0000 0.0000 0.0192 0.0522 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8223 -0.5344 0.1045 -0.6188 0.0235 -0.7582 0.0078 -0.8427 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0253 0.5001 4.4185 0.4919 0.0318 0.5456 0.0088 0.5807 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.979715 :SUM : SUM OF EIGENVALUES = -6.686795442 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.708465298 Ry :2S 001: 2S -1688.928672617 Ry :2PP001: 2P* -1629.076246416 Ry :2P 001: 2P -1315.605254497 Ry :3S 001: 3S -428.692941706 Ry :3PP001: 3P* -401.603664881 Ry :3P 001: 3P -328.957587602 Ry :3DD001: 3D* -286.661076674 Ry :3D 001: 3D -272.114513742 Ry :4S 001: 4S -110.020454003 Ry :4PP001: 4P* -97.759243611 Ry :4P 001: 4P -78.611056970 Ry :4DD001: 4D* -59.270268606 Ry :4D 001: 4D -55.776097276 Ry :5S 001: 5S -24.016994819 Ry :5PP001: 5P* -19.183635822 Ry :5P 001: 5P -14.522759275 Ry :4FF001: 4F* -30.336362295 Ry :4F 001: 4F -29.408573425 Ry :5DD001: 5D* -7.466393253 Ry :5D 001: 5D -6.769073077 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.353756764 Ry ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4503.719003 0.000000 8705631.031922 8710134.750925 :RTO002: 2 15.062895 0.000000 304.054498 319.117394 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1361214 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.9410707 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4493532 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.97590 1.00022 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1592573 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.9372646 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4517391 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0193069 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018356 :DIS : CHARGE DISTANCE ( 0.0193069 for atom 1 spin 1) 0.0076594 :BIG check (qbig,qrms,qtot) 0.644D-02 0.795D-02 0.766D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.04053 DISTAN 0.0006584 :CHARG: CLM CHARGE TOTAL 15.19691 DISTAN 0.0037725 :REDuction and DMIX in Broyd: 1.0842 0.2000 :INFO : Dynamic rescale 0.570D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 1.1331 Expected 0.0107 Next 0.0053 All 1.1026 :INFO : Bounds 0.181D+00 0.200D+00 0.190D+02 0.181D+00 :DIRM : MEMORY 8/8 RESCALE 5.697 RED 1.133 PRED 0.011 NEXT 0.005 :INFO : DMIXM and Projections 0.181D+00 0.526D-02 :DIRP : |BROYD|= 0.699D-02 |PRATT|= 0.369D-02 ANGLE= 15.7 DEGREES :DIRB : |BROYD|= 0.930D-02 |PRATT|= 0.319D-01 ANGLE= 119.4 DEGREES MSEC1 MIXING SCHEME WITH 0.181 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1596775 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.9372531 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4515347 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59689.189922 ------- PuO2.scf0 -------- --------- :ITE055: 55. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.20075 10.20075 10.20075 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 265.36021 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.19379E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79331E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5432875E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5432875E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6651165E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6651165E-02 :DEN : DENSITY INTEGRALS = -22001.459140 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.90227 -2.90227 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.59903 -2.90227 -0.69676 v5,v5c,v5x -3.59903 -2.90227 -0.69676 :VZERY:v0,v0c,v0x -0.83191 0.00000 -0.83191 v5,v5c,v5x -0.83191 0.00000 -0.83191 :VZERX:v0,v0c,v0x -0.83191 0.00000 -0.83191 v5,v5c,v5x -0.83191 0.00000 -0.83191 ------- PuO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7700 E(BOTTOM)= -3.215 E(TOP)= -2.325 LOCAL ORBITAL :E1_0001: E( 1)= -0.5970 E(BOTTOM)= -1.542 E(TOP)= 0.348 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6725 E(BOTTOM)= 0.345 E(TOP)= 1.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5750 E(BOTTOM)= -1.108 E(TOP)= -0.042 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7168196 -0.6710572 -0.6710572 -0.6710572 -0.5990880 :EIG00006: -0.4806246 0.3483502 0.3483502 0.3483502 0.5458331 :EIG00011: 0.5458331 0.5458331 0.7166493 0.7166493 0.7166493 :EIG00016: 0.7533286 0.8304708 0.8304708 0.8304708 1.0709314 :EIG00021: 1.0750981 1.0750981 1.6084850 1.6084850 1.6084850 :EIG00026: 1.8141409 1.8141409 1.8141409 2.2164754 2.5684521 :EIG00031: 2.5684521 2.6475414 2.6475414 2.6475414 3.0617741 :EIG00036: 3.0617741 3.0617741 3.1841676 3.1841676 3.1841676 :EIG00041: 3.3310816 3.6461974 3.6461974 3.7806084 3.7806084 :EIG00046: 3.7806084 3.8264197 3.8264197 3.8340849 3.8340849 :EIG00051: 3.8340849 3.8913035 4.1455462 4.1455462 4.1455462 :EIG00056: 4.1661749 4.2368827 4.2368827 4.2368827 4.3638620 :EIG00061: 4.3638620 4.3638620 4.4564155 4.4564155 4.4564155 :EIG00066: 4.7782299 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- PuO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.28000000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.7168196 -2.7168196 -1.2774647 -1.2774647 -0.5990880 -0.5990880 -0.4907314 -0.4907314 -0.4907314 -0.4907314 -0.4806329 -0.4806329 0.3456346 0.3456346 0.3456346 0.3456346 0.3529168 0.3529168 0.5379209 0.5379209 0.5379209 0.5379209 0.5504855 0.5504855 0.6783754 0.6783754 0.7162502 0.7162502 0.7162502 0.7162502 0.7788133 0.7788133 0.8323246 0.8323246 0.8323246 0.8323246 0.8471633 0.8471633 1.0709314 1.0709314 1.0730355 1.0730355 1.0730355 1.0730355 1.5950714 1.5950714 1.5950714 1.5950714 1.6365372 1.6365372 1.7083174 1.7083174 1.8461590 1.8461590 1.8461591 1.8461591 2.2164754 2.2164754 ******************************************************** ------- PuO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.455689 0.549413 1.00000000 :BAN00021: 21 0.519636 0.586034 1.00000000 :BAN00022: 22 0.519636 0.586034 1.00000000 :BAN00023: 23 0.541008 0.613036 1.00000000 :BAN00024: 24 0.541008 0.613036 1.00000000 :BAN00025: 25 0.647101 0.686009 1.00000000 :BAN00026: 26 0.647101 0.686009 1.00000000 :BAN00027: 27 0.683056 0.716250 0.96187086 :BAN00028: 28 0.683056 0.716250 0.96187086 :BAN00029: 29 0.696639 0.722615 0.03812914 :BAN00030: 30 0.696639 0.722615 0.03812914 :BAN00031: 31 0.729778 0.783734 0.00000000 :BAN00032: 32 0.729778 0.783734 0.00000000 :BAN00033: 33 0.758357 0.832325 0.00000000 :BAN00034: 34 0.758357 0.832325 0.00000000 :BAN00035: 35 0.773032 0.832325 0.00000000 Energy to separate low and high energystates: 0.25512 :NLDA : NUMBER OF ELECTRONS = 28.000 :FLDA : F E R M I - ENERGY = 1.20369 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY = 0.79102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.943945 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0144 5.3432 0.5293 4.0417 0.0000 0.0000 0.0000 0.1141 0.4329 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9464 -2.6947 5.0326 -0.7855 0.0367 -0.4958 0.0172 -0.4675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0680 0.4516 0.3105 0.5011 0.4926 0.4704 4.0245 0.6911 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.449445 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8476 4.5231 0.0552 0.0166 0.0000 0.0000 0.0000 0.0192 0.0522 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8223 -0.5343 0.1045 -0.6188 0.0235 -0.7582 0.0078 -0.8426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0253 0.5018 4.4186 0.4922 0.0318 0.5451 0.0088 0.5809 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 27.979441 :SUM : SUM OF EIGENVALUES = -6.686399589 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuO2.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8973.708797623 Ry :2S 001: 2S -1688.929037818 Ry :2PP001: 2P* -1629.076603632 Ry :2P 001: 2P -1315.605619578 Ry :3S 001: 3S -428.693340877 Ry :3PP001: 3P* -401.604062537 Ry :3P 001: 3P -328.957985968 Ry :3DD001: 3D* -286.661474177 Ry :3D 001: 3D -272.114912179 Ry :4S 001: 4S -110.020823418 Ry :4PP001: 4P* -97.759613084 Ry :4P 001: 4P -78.611418965 Ry :4DD001: 4D* -59.270631411 Ry :4D 001: 4D -55.776457983 Ry :5S 001: 5S -24.017282360 Ry :5PP001: 5P* -19.183913561 Ry :5P 001: 5P -14.523005061 Ry :4FF001: 4F* -30.336729359 Ry :4F 001: 4F -29.408939297 Ry :5DD001: 5D* -7.466604672 Ry :5D 001: 5D -6.769273184 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.353730102 Ry ------- PuO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4503.832783 0.000000 8705631.123118 8710134.955901 :RTO002: 2 15.063098 0.000000 304.054460 319.117559 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1359309 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.9408040 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4494451 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.97563 1.00022 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1596775 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.9372531 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4515347 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0201022 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016297 :DIS : CHARGE DISTANCE ( 0.0201022 for atom 1 spin 1) 0.0077872 :BIG check (qbig,qrms,qtot) 0.670D-02 0.826D-02 0.779D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.04332 DISTAN 0.0005222 :CHARG: CLM CHARGE TOTAL 15.19691 DISTAN 0.0039129 :REDuction and DMIX in Broyd: 1.0836 0.2000 :INFO : Dynamic rescale 0.568D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.9233 Expected 0.0053 Next 0.0051 All 1.0343 :INFO : Bounds 0.175D+00 0.200D+00 0.195D+02 0.175D+00 :DIRM : MEMORY 8/8 RESCALE 5.683 RED 0.923 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.175D+00 0.513D-02 :DIRP : |BROYD|= 0.101D-02 |PRATT|= 0.283D-02 ANGLE= 27.1 DEGREES :DIRB : |BROYD|= 0.119D-02 |PRATT|= 0.319D-01 ANGLE= 58.4 DEGREES MSEC1 MIXING SCHEME WITH 0.175 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1597165 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.9372247 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4515294 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59689.190120