------- UO2.scf0 -------- --------- :ITE021: 21. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.17950E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.77035E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4122692E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4122692E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4723319E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4723319E-02 :DEN : DENSITY INTEGRALS = -20905.03058829 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85489 -2.85489 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.57216 -2.85489 -0.71727 v5,v5c,v5x -3.57216 -2.85489 -0.71727 :VZERY:v0,v0c,v0x -0.81924 0.00000 -0.81924 v5,v5c,v5x -0.81924 0.00000 -0.81924 :VZERX:v0,v0c,v0x -0.81924 0.00000 -0.81924 v5,v5c,v5x -0.81924 0.00000 -0.81924 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4115 E(BOTTOM)= -2.928 E(TOP)= -1.895 LOCAL ORBITAL :E1_0001: E( 1)= -0.4090 E(BOTTOM)= -1.420 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4850 E(BOTTOM)= 0.485 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4650 E(BOTTOM)= 0.465 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)= -0.6220 E(BOTTOM)= -1.120 E(TOP)= -0.124 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3655311 -0.6234594 -0.5296995 -0.5268185 -0.5268185 :EIG00006: -0.5268185 0.3224327 0.3224327 0.3224327 0.5523190 :EIG00011: 0.5523190 0.5523190 0.9189158 0.9189158 0.9189158 :EIG00016: 0.9558807 0.9787486 0.9787486 0.9787486 1.0396557 :EIG00021: 1.0795844 1.0795844 1.5907089 1.5907089 1.5907089 :EIG00026: 1.8080779 1.8080779 1.8080779 2.1881572 2.5310296 :EIG00031: 2.5310296 2.5795094 2.5795094 2.5795094 3.0561910 :EIG00036: 3.0561910 3.0561910 3.1859609 3.1859609 3.1859609 :EIG00041: 3.2700491 3.5831074 3.5831074 3.7110423 3.7110423 :EIG00046: 3.7110423 3.7145871 3.7145871 3.7150365 3.7150365 :EIG00051: 3.7150365 3.8628665 4.0270825 4.0382737 4.0382737 :EIG00056: 4.0382737 4.1100628 4.1100628 4.1100628 4.3053795 :EIG00061: 4.3053795 4.3053795 4.4493829 4.4493829 4.4493829 :EIG00066: 4.7487454 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.01500000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3655311 -2.3655311 -1.0394612 -1.0394612 -0.6234594 -0.6234594 -0.5297024 -0.5297024 -0.3706358 -0.3706358 -0.3706358 -0.3706358 0.3206782 0.3206782 0.3206782 0.3206782 0.3252706 0.3252706 0.5433362 0.5433362 0.5556675 0.5556675 0.5556675 0.5556675 0.8920207 0.8920207 0.9093329 0.9093329 0.9093329 0.9093329 0.9731038 0.9731038 0.9836513 0.9836513 0.9836513 0.9836513 0.9959862 0.9959862 1.0396557 1.0396557 1.0778420 1.0778420 1.0778420 1.0778420 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.788609 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9844 5.2083 0.4513 2.1291 0.0000 0.0000 0.0000 0.0978 0.3698 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9233 -2.3432 4.8223 -0.6317 0.0327 -0.5223 0.0143 -0.4947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0612 0.4517 0.3859 0.4964 0.4186 0.4305 2.1148 0.8448 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.621956 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8654 4.6752 0.0581 0.0167 0.0000 0.0000 0.0000 0.0187 0.0557 0.0000 0.0000 0.0000 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: 1.8452 -0.5739 0.1421 -0.4982 0.0272 -0.6456 0.0087 -0.7285 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: 0.0203 0.5074 4.5331 0.4820 0.0309 0.5818 0.0080 0.6098 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.121987 :SUM : SUM OF EIGENVALUES = -3.045035614 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.56885465718 = 15.5231369044 sum_i Sigma_oo(i)*n(i)/2= 14.7840178898 *n/2= 16.6618447092 :EORB -0.521325198934 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.675915903 Ry :2S 001: 2S -1588.874430953 Ry :2PP001: 2P* -1531.605062202 Ry :2P 001: 2P -1250.118304749 Ry :3S 001: 3S -400.267378348 Ry :3PP001: 3P* -374.338380044 Ry :3P 001: 3P -309.477327809 Ry :3DD001: 3D* -268.610163342 Ry :3D 001: 3D -255.460308746 Ry :4S 001: 4S -101.195446561 Ry :4PP001: 4P* -89.532036907 Ry :4P 001: 4P -72.622306416 Ry :4DD001: 4D* -54.104278969 Ry :4D 001: 4D -50.996513527 Ry :5S 001: 5S -21.637822834 Ry :5PP001: 5P* -17.118158894 Ry :5P 001: 5P -13.116419084 Ry :4FF001: 4F* -26.668783721 Ry :4F 001: 4F -25.859178409 Ry :5DD001: 5D* -6.513364838 Ry :5D 001: 5D -5.918369478 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.423047557 Ry :WARNING: K-list has changed ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3509.513495 0.000000 7235101.136195 7238610.649690 :RTO002: 2 15.237180 0.000000 304.061489 319.298669 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0912082 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.7832982 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6219562 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.11842 0.99890 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1897519 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8977501 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4562490 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0902677 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1439863 :DIS : CHARGE DISTANCE ( 0.1439863 for atom 2 spin 1) 0.1260801 :BIG check (qbig,qrms,qtot) 0.480D-01 0.909D-01 0.126D+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 13.24580 DISTAN 0.269D+00 % :CHARG: CLM CHARGE TOTAL 14.60638 DISTAN 0.240D+00 % :REDuction and DMIX in Broyd: 0.8771 0.1754 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1843278 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8948888 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4603917 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.16434555 ------- UO2.scf0 -------- --------- :ITE022: 22. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.17831E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.77017E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156958E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156958E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4761460E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4761460E-02 :DEN : DENSITY INTEGRALS = -20904.85148977 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85682 -2.85682 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.57317 -2.85682 -0.71636 v5,v5c,v5x -3.57317 -2.85682 -0.71636 :VZERY:v0,v0c,v0x -0.81885 0.00000 -0.81885 v5,v5c,v5x -0.81885 0.00000 -0.81885 :VZERX:v0,v0c,v0x -0.81885 0.00000 -0.81885 v5,v5c,v5x -0.81885 0.00000 -0.81885 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4135 E(BOTTOM)= -2.930 E(TOP)= -1.897 LOCAL ORBITAL :E1_0001: E( 1)= -0.4100 E(BOTTOM)= -1.420 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4800 E(BOTTOM)= 0.480 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4650 E(BOTTOM)= 0.465 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)= -0.6190 E(BOTTOM)= -1.118 E(TOP)= -0.120 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3674690 -0.6211204 -0.5283722 -0.5283722 -0.5283722 :EIG00006: -0.5269700 0.3240162 0.3240162 0.3240162 0.5540880 :EIG00011: 0.5540880 0.5540880 0.9168655 0.9168655 0.9168655 :EIG00016: 0.9539894 0.9776504 0.9776504 0.9776504 1.0399022 :EIG00021: 1.0787215 1.0787215 1.5914200 1.5914200 1.5914200 :EIG00026: 1.8077902 1.8077902 1.8077902 2.1880371 2.5306417 :EIG00031: 2.5306417 2.5797241 2.5797241 2.5797241 3.0562735 :EIG00036: 3.0562735 3.0562735 3.1857832 3.1857832 3.1857832 :EIG00041: 3.2711020 3.5822427 3.5822427 3.7104139 3.7104139 :EIG00046: 3.7104139 3.7150886 3.7150886 3.7150886 3.7153248 :EIG00051: 3.7153248 3.8624499 4.0265641 4.0385426 4.0385426 :EIG00056: 4.0385426 4.1098346 4.1098346 4.1098346 4.3052871 :EIG00061: 4.3052871 4.3052871 4.4496205 4.4496205 4.4496205 :EIG00066: 4.7491244 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.01700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3674690 -2.3674690 -1.0412241 -1.0412241 -0.6211204 -0.6211204 -0.5269729 -0.5269729 -0.3720942 -0.3720942 -0.3720942 -0.3720942 0.3222442 0.3222442 0.3222442 0.3222442 0.3268831 0.3268831 0.5452673 0.5452673 0.5573311 0.5573311 0.5573311 0.5573311 0.8900004 0.8900004 0.9075163 0.9075163 0.9075163 0.9075163 0.9711819 0.9711819 0.9823859 0.9823859 0.9823859 0.9823859 0.9947867 0.9947867 1.0399022 1.0399022 1.0769826 1.0769826 1.0769826 1.0769826 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.804159 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9848 5.2093 0.4547 2.1399 0.0000 0.0000 0.0000 0.0989 0.3722 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9234 -2.3451 4.8249 -0.6331 0.0328 -0.5201 0.0144 -0.4925 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0614 0.4536 0.3844 0.4981 0.4219 0.4322 2.1255 0.8432 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.614253 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8649 4.6678 0.0583 0.0168 0.0000 0.0000 0.0000 0.0188 0.0558 0.0000 0.0000 0.0000 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: 1.8445 -0.5714 0.1413 -0.4998 0.0272 -0.6467 0.0087 -0.7295 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: 0.0204 0.5089 4.5265 0.4838 0.0310 0.5820 0.0080 0.6101 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.130734 :SUM : SUM OF EIGENVALUES = -3.021333769 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.56885465718 = 15.5231369044 sum_i Sigma_oo(i)*n(i)/2= 14.7840178898 *n/2= 16.6618447092 :EORB -0.521325198934 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.678871305 Ry :2S 001: 2S -1588.877409959 Ry :2PP001: 2P* -1531.608036252 Ry :2P 001: 2P -1250.121283345 Ry :3S 001: 3S -400.270353774 Ry :3PP001: 3P* -374.341357791 Ry :3P 001: 3P -309.480297834 Ry :3DD001: 3D* -268.613142680 Ry :3D 001: 3D -255.463286545 Ry :4S 001: 4S -101.198311296 Ry :4PP001: 4P* -89.534902558 Ry :4P 001: 4P -72.625150957 Ry :4DD001: 4D* -54.107126368 Ry :4D 001: 4D -50.999354973 Ry :5S 001: 5S -21.640510910 Ry :5PP001: 5P* -17.120828990 Ry :5P 001: 5P -13.119035989 Ry :4FF001: 4F* -26.671637102 Ry :4F 001: 4F -25.862028632 Ry :5DD001: 5D* -6.515908532 Ry :5D 001: 5D -5.920890656 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.416340310 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3510.700448 0.000000 7235101.366429 7238612.066877 :RTO002: 2 15.219587 0.000000 304.057941 319.277528 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0997905 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.7988518 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6142532 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.12715 0.99882 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1843278 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8948888 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4603917 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0778198 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1320524 :DIS : CHARGE DISTANCE ( 0.1320524 for atom 2 spin 1) 0.1139749 :BIG check (qbig,qrms,qtot) 0.440D-01 0.826D-01 0.114D+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 13.23405 DISTAN 0.277D+00 % :CHARG: CLM CHARGE TOTAL 14.60642 DISTAN 0.218D+00 % :REDuction and DMIX in Broyd: 0.8962 0.1792 :INFO : Dynamic rescale 0.278D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.272D-01 0.200D+00 0.164D+00 0.272D-01 :DIRM : MEMORY 1/8 RESCALE 2.780 RED 0.920 PRED 1.000 NEXT 0.610 :INFO : DMIXM and Projections 0.272D-01 0.610D+00 :DIRP : |BROYD|= 0.120D+00 |PRATT|= 0.153D-01 ANGLE= 0.2 DEGREES :DIRB : |BROYD|= 0.333D+00 |PRATT|= 0.429D-01 ANGLE= 0.3 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1395097 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8748131 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4928386 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.15570318 ------- UO2.scf0 -------- --------- :ITE023: 23. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.16872E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.76825E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440761E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440761E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5078597E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5078597E-02 :DEN : DENSITY INTEGRALS = -20903.60929373 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.87010 -2.87010 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.57879 -2.87010 -0.70869 v5,v5c,v5x -3.57879 -2.87010 -0.70869 :VZERY:v0,v0c,v0x -0.81548 0.00000 -0.81548 v5,v5c,v5x -0.81548 0.00000 -0.81548 :VZERX:v0,v0c,v0x -0.81548 0.00000 -0.81548 v5,v5c,v5x -0.81548 0.00000 -0.81548 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4285 E(BOTTOM)= -2.944 E(TOP)= -1.913 LOCAL ORBITAL :E1_0001: E( 1)= -0.4240 E(BOTTOM)= -1.434 E(TOP)= 0.586 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4650 E(BOTTOM)= 0.465 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)= -0.5990 E(BOTTOM)= -1.102 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3819454 -0.6037292 -0.5401776 -0.5401776 -0.5401776 :EIG00006: -0.5065572 0.3355145 0.3355145 0.3355145 0.5667329 :EIG00011: 0.5667329 0.5667329 0.9015551 0.9015551 0.9015551 :EIG00016: 0.9398970 0.9699366 0.9699366 0.9699366 1.0414313 :EIG00021: 1.0718320 1.0718320 1.5967356 1.5967356 1.5967356 :EIG00026: 1.8050070 1.8050070 1.8050070 2.1869007 2.5273966 :EIG00031: 2.5273966 2.5810073 2.5810073 2.5810073 3.0563212 :EIG00036: 3.0563212 3.0563212 3.1816755 3.1816755 3.1816755 :EIG00041: 3.2769379 3.5755098 3.5755098 3.7052220 3.7052220 :EIG00046: 3.7052220 3.7153121 3.7153121 3.7153121 3.7204357 :EIG00051: 3.7204357 3.8589993 4.0223530 4.0397422 4.0397422 :EIG00056: 4.0397422 4.1076307 4.1076307 4.1076307 4.3016946 :EIG00061: 4.3016946 4.3016946 4.4464064 4.4464064 4.4464064 :EIG00066: 4.7476609 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.03100000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3819454 -2.3819454 -1.0545477 -1.0545477 -0.6037292 -0.6037292 -0.5065605 -0.5065605 -0.3832378 -0.3832378 -0.3832377 -0.3832377 0.3336076 0.3336076 0.3336076 0.3336076 0.3386051 0.3386051 0.5591976 0.5591976 0.5691379 0.5691379 0.5691379 0.5691379 0.8748491 0.8748491 0.8938987 0.8938987 0.8938987 0.8938987 0.9569058 0.9569058 0.9735108 0.9735108 0.9735108 0.9735108 0.9862769 0.9862769 1.0414313 1.0414313 1.0701241 1.0701241 1.0701241 1.0701241 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.922940 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9874 5.2169 0.4814 2.2217 0.0000 0.0000 0.0000 0.1070 0.3907 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9243 -2.3593 4.8438 -0.6436 0.0340 -0.5035 0.0149 -0.4752 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0631 0.4655 0.3731 0.5108 0.4473 0.4448 2.2068 0.8309 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.554173 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8610 4.6103 0.0593 0.0170 0.0000 0.0000 0.0000 0.0194 0.0563 0.0000 0.0000 0.0000 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: 1.8397 -0.5523 0.1353 -0.5122 0.0271 -0.6562 0.0087 -0.7375 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: 0.0212 0.5194 4.4751 0.4970 0.0322 0.5837 0.0083 0.6129 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.195994 :SUM : SUM OF EIGENVALUES = -2.850498693 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.56885465718 = 15.5231369044 sum_i Sigma_oo(i)*n(i)/2= 14.7840178898 *n/2= 16.6618447092 :EORB -0.521325198934 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699281037 Ry :2S 001: 2S -1588.898056894 Ry :2PP001: 2P* -1531.628631448 Ry :2P 001: 2P -1250.141926646 Ry :3S 001: 3S -400.291098237 Ry :3PP001: 3P* -374.362107279 Ry :3P 001: 3P -309.501015757 Ry :3DD001: 3D* -268.633900004 Ry :3D 001: 3D -255.484039988 Ry :4S 001: 4S -101.218471471 Ry :4PP001: 4P* -89.555067057 Ry :4P 001: 4P -72.645203338 Ry :4DD001: 4D* -54.127195168 Ry :4D 001: 4D -51.019392752 Ry :5S 001: 5S -21.659749162 Ry :5PP001: 5P* -17.139963408 Ry :5P 001: 5P -13.137861999 Ry :4FF001: 4F* -26.691748547 Ry :4F 001: 4F -25.882123292 Ry :5DD001: 5D* -6.534292079 Ry :5D 001: 5D -5.939138271 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.365657700 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.258115 0.000000 7235102.508127 7238621.766241 :RTO002: 2 15.084667 0.000000 304.031451 319.116118 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1663664 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.9176560 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5541732 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.19237 0.99822 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1395097 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8748131 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4928386 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0434258 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0483305 :DIS : CHARGE DISTANCE ( 0.0483305 for atom 2 spin 1) 0.0466956 :BIG check (qbig,qrms,qtot) 0.161D-01 0.331D-01 0.467D-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 13.13085 DISTAN 0.343D+00 % :CHARG: CLM CHARGE TOTAL 14.60679 DISTAN 0.948D-01 % :REDuction and DMIX in Broyd: 1.0108 0.2000 :INFO : Dynamic rescale 0.217D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.498D-01 0.200D+00 0.100D+00 0.498D-01 :DIRM : MEMORY 2/8 RESCALE 2.169 RED 0.545 PRED 0.610 NEXT 0.997 :INFO : DMIXM and Projections 0.498D-01 0.997D+00 :DIRP : |BROYD|= 0.287D-01 |PRATT|= 0.270D-01 ANGLE= 0.1 DEGREES :DIRB : |BROYD|= 0.445D-01 |PRATT|= 0.419D-01 ANGLE= 0.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1307697 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8771148 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4960578 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.09708406 ------- UO2.scf0 -------- --------- :ITE024: 24. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.16725E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.76706E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4487540E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4487540E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5133153E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5133153E-02 :DEN : DENSITY INTEGRALS = -20903.78191150 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86797 -2.86797 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.57524 -2.86797 -0.70727 v5,v5c,v5x -3.57524 -2.86797 -0.70727 :VZERY:v0,v0c,v0x -0.81474 0.00000 -0.81474 v5,v5c,v5x -0.81474 0.00000 -0.81474 :VZERX:v0,v0c,v0x -0.81474 0.00000 -0.81474 v5,v5c,v5x -0.81474 0.00000 -0.81474 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4290 E(BOTTOM)= -2.945 E(TOP)= -1.913 LOCAL ORBITAL :E1_0001: E( 1)= -0.4240 E(BOTTOM)= -1.434 E(TOP)= 0.586 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4650 E(BOTTOM)= 0.465 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)= -0.5980 E(BOTTOM)= -1.102 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3820657 -0.6035673 -0.5406385 -0.5406385 -0.5406385 :EIG00006: -0.5062459 0.3353500 0.3353500 0.3353500 0.5668171 :EIG00011: 0.5668171 0.5668171 0.9017018 0.9017018 0.9017018 :EIG00016: 0.9401846 0.9702441 0.9702441 0.9702441 1.0406415 :EIG00021: 1.0709242 1.0709242 1.5966243 1.5966243 1.5966243 :EIG00026: 1.8041027 1.8041027 1.8041027 2.1862191 2.5265599 :EIG00031: 2.5265599 2.5802042 2.5802042 2.5802042 3.0558254 :EIG00036: 3.0558254 3.0558254 3.1808131 3.1808131 3.1808131 :EIG00041: 3.2765527 3.5744895 3.5744895 3.7042036 3.7042036 :EIG00046: 3.7042036 3.7145870 3.7145870 3.7145870 3.7197355 :EIG00051: 3.7197355 3.8582238 4.0214664 4.0388301 4.0388301 :EIG00056: 4.0388301 4.1066081 4.1066081 4.1066081 4.3007397 :EIG00061: 4.3007397 4.3007397 4.4456525 4.4456525 4.4456525 :EIG00066: 4.7468066 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.03100000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3820657 -2.3820657 -1.0548581 -1.0548581 -0.6035673 -0.6035673 -0.5062492 -0.5062492 -0.3837417 -0.3837417 -0.3837417 -0.3837417 0.3334383 0.3334383 0.3334383 0.3334383 0.3384488 0.3384488 0.5593059 0.5593059 0.5692087 0.5692087 0.5692087 0.5692087 0.8750449 0.8750449 0.8940873 0.8940873 0.8940873 0.8940873 0.9571500 0.9571500 0.9737920 0.9737920 0.9737920 0.9737920 0.9865338 0.9865338 1.0406415 1.0406415 1.0692200 1.0692200 1.0692200 1.0692200 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.922993 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9875 5.2166 0.4824 2.2209 0.0000 0.0000 0.0000 0.1075 0.3914 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9243 -2.3594 4.8435 -0.6440 0.0341 -0.5033 0.0150 -0.4749 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0632 0.4657 0.3731 0.5108 0.4483 0.4447 2.2060 0.8309 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.551483 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8608 4.6077 0.0594 0.0170 0.0000 0.0000 0.0000 0.0195 0.0564 0.0000 0.0000 0.0000 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: 1.8395 -0.5521 0.1352 -0.5127 0.0271 -0.6567 0.0087 -0.7379 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: 0.0213 0.5194 4.4725 0.4971 0.0323 0.5836 0.0083 0.6128 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.195307 :SUM : SUM OF EIGENVALUES = -2.852652342 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.56885465718 = 15.5231369044 sum_i Sigma_oo(i)*n(i)/2= 14.7840178898 *n/2= 16.6618447092 :EORB -0.521325198934 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.696243626 Ry :2S 001: 2S -1588.895133633 Ry :2PP001: 2P* -1531.625680638 Ry :2P 001: 2P -1250.139002305 Ry :3S 001: 3S -400.288407388 Ry :3PP001: 3P* -374.359393305 Ry :3P 001: 3P -309.498350897 Ry :3DD001: 3D* -268.631178526 Ry :3D 001: 3D -255.481332770 Ry :4S 001: 4S -101.216238715 Ry :4PP001: 4P* -89.552829600 Ry :4P 001: 4P -72.643052303 Ry :4DD001: 4D* -54.125034918 Ry :4D 001: 4D -51.017258025 Ry :5S 001: 5S -21.658277324 Ry :5PP001: 5P* -17.138550324 Ry :5P 001: 5P -13.136620322 Ry :4FF001: 4F* -26.689584489 Ry :4F 001: 4F -25.879972163 Ry :5DD001: 5D* -6.533252784 Ry :5D 001: 5D -5.938159240 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.364030987 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.700402 0.000000 7235101.406257 7238620.106659 :RTO002: 2 15.077277 0.000000 304.031200 319.108477 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1710041 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.9177025 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5514829 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.19167 0.99823 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1307697 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8771148 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4960578 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0395833 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0442348 :DIS : CHARGE DISTANCE ( 0.0442348 for atom 2 spin 1) 0.0426843 :BIG check (qbig,qrms,qtot) 0.147D-01 0.302D-01 0.427D-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 13.09897 DISTAN 0.323D+00 % :CHARG: CLM CHARGE TOTAL 14.60687 DISTAN 0.864D-01 % :REDuction and DMIX in Broyd: 1.0182 0.2000 :INFO : Dynamic rescale 0.197D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.541D-01 0.200D+00 0.225D+00 0.541D-01 :DIRM : MEMORY 3/8 RESCALE 1.969 RED 0.921 PRED 0.997 NEXT 0.445 :INFO : DMIXM and Projections 0.541D-01 0.445D+00 :DIRP : |BROYD|= 0.239D+00 |PRATT|= 0.250D-01 ANGLE= 0.6 DEGREES :DIRB : |BROYD|= 0.383D+00 |PRATT|= 0.403D-01 ANGLE= 6.4 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0550781 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.9023071 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5213074 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.09727476 ------- UO2.scf0 -------- --------- :ITE025: 25. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.15473E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75593E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4905207E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4905207E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5618762E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5618762E-02 :DEN : DENSITY INTEGRALS = -20905.46437696 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84501 -2.84501 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53933 -2.84501 -0.69432 v5,v5c,v5x -3.53933 -2.84501 -0.69432 :VZERY:v0,v0c,v0x -0.80811 0.00000 -0.80811 v5,v5c,v5x -0.80811 0.00000 -0.80811 :VZERX:v0,v0c,v0x -0.80811 0.00000 -0.80811 v5,v5c,v5x -0.80811 0.00000 -0.80811 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4280 E(BOTTOM)= -2.946 E(TOP)= -1.910 LOCAL ORBITAL :E1_0001: E( 1)= -0.4260 E(BOTTOM)= -1.438 E(TOP)= 0.586 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4700 E(BOTTOM)= 0.470 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3813748 -0.6055990 -0.5435024 -0.5435024 -0.5435024 :EIG00006: -0.5074199 0.3313291 0.3313291 0.3313291 0.5649055 :EIG00011: 0.5649055 0.5649055 0.9049273 0.9049273 0.9049273 :EIG00016: 0.9445187 0.9735949 0.9735949 0.9735949 1.0327483 :EIG00021: 1.0631722 1.0631722 1.5940571 1.5940571 1.5940571 :EIG00026: 1.7957187 1.7957187 1.7957187 2.1800868 2.5188785 :EIG00031: 2.5188785 2.5720100 2.5720100 2.5720100 3.0506200 :EIG00036: 3.0506200 3.0506200 3.1726868 3.1726868 3.1726868 :EIG00041: 3.2711982 3.5658549 3.5658549 3.6951627 3.6951627 :EIG00046: 3.6951627 3.7073822 3.7073822 3.7073822 3.7118870 :EIG00051: 3.7118870 3.8511509 4.0139814 4.0297587 4.0297587 :EIG00056: 4.0297587 4.0970436 4.0970436 4.0970436 4.2916898 :EIG00061: 4.2916898 4.2916898 4.4382934 4.4382934 4.4382934 :EIG00066: 4.7380858 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.03200000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3813748 -2.3813748 -1.0560962 -1.0560962 -0.6055990 -0.6055990 -0.5074231 -0.5074231 -0.3871048 -0.3871048 -0.3871048 -0.3871048 0.3293967 0.3293967 0.3293967 0.3293967 0.3344647 0.3344647 0.5573940 0.5573940 0.5673199 0.5673199 0.5673199 0.5673199 0.8786821 0.8786821 0.8974096 0.8974096 0.8974096 0.8974096 0.9611253 0.9611253 0.9770900 0.9770900 0.9770900 0.9770900 0.9895704 0.9895704 1.0327483 1.0327483 1.0614976 1.0614976 1.0614976 1.0614976 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.906376 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9874 5.2128 0.4875 2.2031 0.0000 0.0000 0.0000 0.1098 0.3942 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9238 -2.3584 4.8375 -0.6468 0.0344 -0.5046 0.0150 -0.4755 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0636 0.4625 0.3753 0.5082 0.4530 0.4418 2.1881 0.8327 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537451 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8598 4.5937 0.0602 0.0172 0.0000 0.0000 0.0000 0.0198 0.0570 0.0000 0.0000 0.0000 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: 1.8380 -0.5537 0.1359 -0.5162 0.0272 -0.6600 0.0088 -0.7409 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: 0.0217 0.5167 4.4578 0.4945 0.0330 0.5826 0.0084 0.6116 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.181804 :SUM : SUM OF EIGENVALUES = -2.913735617 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.56885465718 = 15.5231369044 sum_i Sigma_oo(i)*n(i)/2= 14.7840178898 *n/2= 16.6618447092 :EORB -0.521325198934 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.666549623 Ry :2S 001: 2S -1588.866386254 Ry :2PP001: 2P* -1531.596705097 Ry :2P 001: 2P -1250.110246186 Ry :3S 001: 3S -400.261623186 Ry :3PP001: 3P* -374.332411195 Ry :3P 001: 3P -309.471792515 Ry :3DD001: 3D* -268.604132320 Ry :3D 001: 3D -255.454408647 Ry :4S 001: 4S -101.193469392 Ry :4PP001: 4P* -89.530019817 Ry :4P 001: 4P -72.621006520 Ry :4DD001: 4D* -54.102909236 Ry :4D 001: 4D -50.995358244 Ry :5S 001: 5S -21.642343203 Ry :5PP001: 5P* -17.123159981 Ry :5P 001: 5P -13.122818024 Ry :4FF001: 4F* -26.667423109 Ry :4F 001: 4F -25.857925398 Ry :5DD001: 5D* -6.521352124 Ry :5D 001: 5D -5.926826570 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.359051544 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3512.268223 0.000000 7235091.577238 7238603.845461 :RTO002: 2 15.033035 0.000000 304.035039 319.068074 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.2021713 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.9010251 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5374510 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.17810 0.99835 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0550781 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.9023071 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5213074 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0125035 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0226949 :DIS : CHARGE DISTANCE ( 0.0226949 for atom 2 spin 1) 0.0192978 :BIG check (qbig,qrms,qtot) 0.756D-02 0.141D-01 0.193D-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 12.80671 DISTAN 0.117D+00 % :CHARG: CLM CHARGE TOTAL 14.60759 DISTAN 0.388D-01 % :REDuction and DMIX in Broyd: 1.0621 0.2000 :INFO : Dynamic rescale 0.193D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.108D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 4/8 RESCALE 1.926 RED 0.416 PRED 0.445 NEXT 0.970 :INFO : DMIXM and Projections 0.103D+00 0.970D+00 :DIRP : |BROYD|= 0.328D-01 |PRATT|= 0.165D-01 ANGLE= 2.3 DEGREES :DIRB : |BROYD|= 0.525D-01 |PRATT|= 0.317D-01 ANGLE= 21.1 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0472308 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.9040401 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5243645 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.10550975 ------- UO2.scf0 -------- --------- :ITE026: 26. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.15297E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75463E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4974602E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4974602E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5703398E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5703398E-02 :DEN : DENSITY INTEGRALS = -20905.26128236 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84215 -2.84215 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53467 -2.84215 -0.69251 v5,v5c,v5x -3.53467 -2.84215 -0.69251 :VZERY:v0,v0c,v0x -0.80733 0.00000 -0.80733 v5,v5c,v5x -0.80733 0.00000 -0.80733 :VZERX:v0,v0c,v0x -0.80733 0.00000 -0.80733 v5,v5c,v5x -0.80733 0.00000 -0.80733 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4290 E(BOTTOM)= -2.947 E(TOP)= -1.911 LOCAL ORBITAL :E1_0001: E( 1)= -0.4270 E(BOTTOM)= -1.440 E(TOP)= 0.586 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4650 E(BOTTOM)= 0.465 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4450 E(BOTTOM)= 0.445 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3827564 -0.6067050 -0.5449073 -0.5449073 -0.5449073 :EIG00006: -0.5084924 0.3301374 0.3301374 0.3301374 0.5637070 :EIG00011: 0.5637070 0.5637070 0.9035637 0.9035637 0.9035637 :EIG00016: 0.9432389 0.9723093 0.9723093 0.9723093 1.0315515 :EIG00021: 1.0617463 1.0617463 1.5927170 1.5927170 1.5927170 :EIG00026: 1.7943705 1.7943705 1.7943705 2.1792180 2.5175260 :EIG00031: 2.5175260 2.5705962 2.5705962 2.5705962 3.0493056 :EIG00036: 3.0493056 3.0493056 3.1716805 3.1716805 3.1716805 :EIG00041: 3.2701678 3.5645090 3.5645090 3.6937487 3.6937487 :EIG00046: 3.6937487 3.7060457 3.7060457 3.7060457 3.7106118 :EIG00051: 3.7106118 3.8497577 4.0130275 4.0285297 4.0285297 :EIG00056: 4.0285297 4.0956523 4.0956523 4.0956523 4.2907162 :EIG00061: 4.2907162 4.2907162 4.4378977 4.4378977 4.4378977 :EIG00066: 4.7373219 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.03300000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3827564 -2.3827564 -1.0574952 -1.0574952 -0.6067050 -0.6067050 -0.5084956 -0.5084956 -0.3885092 -0.3885092 -0.3885092 -0.3885092 0.3282041 0.3282041 0.3282041 0.3282041 0.3332748 0.3332748 0.5562102 0.5562102 0.5661134 0.5661134 0.5661134 0.5661134 0.8773484 0.8773484 0.8960694 0.8960694 0.8960694 0.8960694 0.9598194 0.9598194 0.9757900 0.9757900 0.9757900 0.9757900 0.9882635 0.9882635 1.0315515 1.0315515 1.0600730 1.0600730 1.0600730 1.0600730 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.912491 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9874 5.2129 0.4877 2.2088 0.0000 0.0000 0.0000 0.1100 0.3943 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9238 -2.3598 4.8377 -0.6482 0.0344 -0.5057 0.0150 -0.4766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0636 0.4616 0.3752 0.5070 0.4533 0.4407 2.1938 0.8315 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537184 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8597 4.5934 0.0602 0.0172 0.0000 0.0000 0.0000 0.0198 0.0570 0.0000 0.0000 0.0000 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: 1.8380 -0.5548 0.1359 -0.5176 0.0272 -0.6614 0.0088 -0.7422 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: 0.0217 0.5155 4.4576 0.4933 0.0330 0.5817 0.0084 0.6105 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.188625 :SUM : SUM OF EIGENVALUES = -2.940376782 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.56885465718 = 15.5231369044 sum_i Sigma_oo(i)*n(i)/2= 14.7840178898 *n/2= 16.6618447092 :EORB -0.521325198934 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.669449432 Ry :2S 001: 2S -1588.869174374 Ry :2PP001: 2P* -1531.599522699 Ry :2P 001: 2P -1250.113035349 Ry :3S 001: 3S -400.264129780 Ry :3PP001: 3P* -374.334945297 Ry :3P 001: 3P -309.474268319 Ry :3DD001: 3D* -268.606677717 Ry :3D 001: 3D -255.456936861 Ry :4S 001: 4S -101.195464526 Ry :4PP001: 4P* -89.532021131 Ry :4P 001: 4P -72.622923724 Ry :4DD001: 4D* -54.104839892 Ry :4D 001: 4D -50.997265240 Ry :5S 001: 5S -21.643833879 Ry :5PP001: 5P* -17.124632733 Ry :5P 001: 5P -13.124240521 Ry :4FF001: 4F* -26.669365078 Ry :4F 001: 4F -25.859855400 Ry :5DD001: 5D* -6.522741755 Ry :5D 001: 5D -5.928207227 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.361347224 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3512.229847 0.000000 7235092.383565 7238604.613411 :RTO002: 2 15.032798 0.000000 304.038158 319.070957 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.2034220 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.9071397 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5371835 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.18493 0.99829 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0472308 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.9040401 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5243645 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0116412 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0189490 :DIS : CHARGE DISTANCE ( 0.0189490 for atom 2 spin 1) 0.0165130 :BIG check (qbig,qrms,qtot) 0.632D-02 0.119D-01 0.165D-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 12.76603 DISTAN 0.107D+00 % :CHARG: CLM CHARGE TOTAL 14.60757 DISTAN 0.323D-01 % :REDuction and DMIX in Broyd: 1.0675 0.2000 :INFO : Dynamic rescale 0.188D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.121D+00 0.200D+00 0.292D+00 0.121D+00 :DIRM : MEMORY 5/8 RESCALE 1.884 RED 0.855 PRED 0.970 NEXT 0.343 :INFO : DMIXM and Projections 0.121D+00 0.343D+00 :DIRP : |BROYD|= 0.174D+00 |PRATT|= 0.171D-01 ANGLE= 1.9 DEGREES :DIRB : |BROYD|= 0.277D+00 |PRATT|= 0.315D-01 ANGLE= 21.7 DEGREES MSEC1 MIXING SCHEME WITH 0.121 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0047037 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.9176676 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5388143 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.09911968 ------- UO2.scf0 -------- --------- :ITE027: 27. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14391E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74711E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5323086E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5323086E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6121148E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6121148E-02 :DEN : DENSITY INTEGRALS = -20904.53967802 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82425 -2.82425 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50717 -2.82425 -0.68292 v5,v5c,v5x -3.50717 -2.82425 -0.68292 :VZERY:v0,v0c,v0x -0.80307 0.00000 -0.80307 v5,v5c,v5x -0.80307 0.00000 -0.80307 :VZERX:v0,v0c,v0x -0.80307 0.00000 -0.80307 v5,v5c,v5x -0.80307 0.00000 -0.80307 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4345 E(BOTTOM)= -2.953 E(TOP)= -1.916 LOCAL ORBITAL :E1_0001: E( 1)= -0.4330 E(BOTTOM)= -1.446 E(TOP)= 0.580 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4600 E(BOTTOM)= 0.460 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4400 E(BOTTOM)= 0.440 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)= -0.6080 E(BOTTOM)= -1.114 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3881156 -0.6138319 -0.5510022 -0.5510022 -0.5510022 :EIG00006: -0.5156143 0.3229013 0.3229013 0.3229013 0.5566022 :EIG00011: 0.5566022 0.5566022 0.8984961 0.8984961 0.8984961 :EIG00016: 0.9385379 0.9669204 0.9669204 0.9669204 1.0247349 :EIG00021: 1.0545441 1.0545441 1.5854311 1.5854311 1.5854311 :EIG00026: 1.7868974 1.7868974 1.7868974 2.1745451 2.5102493 :EIG00031: 2.5102493 2.5626091 2.5626091 2.5626091 3.0420444 :EIG00036: 3.0420444 3.0420444 3.1643398 3.1643398 3.1643398 :EIG00041: 3.2626205 3.5572214 3.5572214 3.6863205 3.6863205 :EIG00046: 3.6863205 3.6983417 3.6983417 3.6983417 3.7030383 :EIG00051: 3.7030383 3.8425231 4.0081756 4.0211285 4.0211285 :EIG00056: 4.0211285 4.0879629 4.0879629 4.0879629 4.2833236 :EIG00061: 4.2833236 4.2833236 4.4317521 4.4317521 4.4317521 :EIG00066: 4.7296657 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04000000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3881156 -2.3881156 -1.0632306 -1.0632306 -0.6138319 -0.6138319 -0.5156175 -0.5156175 -0.3947105 -0.3947105 -0.3947105 -0.3947105 0.3209728 0.3209728 0.3209728 0.3209728 0.3260303 0.3260303 0.5490628 0.5490628 0.5590443 0.5590443 0.5590443 0.5590443 0.8723821 0.8723821 0.8909435 0.8909435 0.8909435 0.8909435 0.9550251 0.9550251 0.9704410 0.9704410 0.9704410 0.9704410 0.9828632 0.9828632 1.0247349 1.0247349 1.0528727 1.0528727 1.0528727 1.0528727 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.930952 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9873 5.2120 0.4873 2.2288 0.0000 0.0000 0.0000 0.1102 0.3936 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9237 -2.3651 4.8361 -0.6543 0.0344 -0.5128 0.0150 -0.4833 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0636 0.4546 0.3759 0.4997 0.4528 0.4338 2.2138 0.8268 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.539561 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8598 4.5955 0.0604 0.0172 0.0000 0.0000 0.0000 0.0199 0.0572 0.0000 0.0000 0.0000 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: 1.8380 -0.5620 0.1362 -0.5239 0.0272 -0.6676 0.0088 -0.7483 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: 0.0218 0.5087 4.4593 0.4862 0.0332 0.5768 0.0084 0.6052 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.215550 :SUM : SUM OF EIGENVALUES = -3.090829494 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.56885465718 = 15.5231369044 sum_i Sigma_oo(i)*n(i)/2= 14.7840178898 *n/2= 16.6618447092 :EORB -0.521325198934 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.679060574 Ry :2S 001: 2S -1588.878275246 Ry :2PP001: 2P* -1531.608757741 Ry :2P 001: 2P -1250.122141221 Ry :3S 001: 3S -400.272014139 Ry :3PP001: 3P* -374.342944810 Ry :3P 001: 3P -309.482028458 Ry :3DD001: 3D* -268.614724765 Ry :3D 001: 3D -255.464911929 Ry :4S 001: 4S -101.201326698 Ry :4PP001: 4P* -89.537908650 Ry :4P 001: 4P -72.628485782 Ry :4DD001: 4D* -54.110456254 Ry :4D 001: 4D -51.002790397 Ry :5S 001: 5S -21.647897545 Ry :5PP001: 5P* -17.128662633 Ry :5P 001: 5P -13.128183355 Ry :4FF001: 4F* -26.675021890 Ry :4F 001: 4F -25.865466394 Ry :5DD001: 5D* -6.526728048 Ry :5D 001: 5D -5.932211499 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.375820106 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3510.566026 0.000000 7235095.363208 7238605.929234 :RTO002: 2 15.037769 0.000000 304.054763 319.092531 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.2071316 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.9255912 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5395610 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.21184 0.99804 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0047037 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.9176676 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5388143 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0084985 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018879 :DIS : CHARGE DISTANCE ( 0.0084985 for atom 1 spin 1) 0.0040915 :BIG check (qbig,qrms,qtot) 0.283D-02 0.364D-02 0.409D-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 12.54549 DISTAN 0.278D-01 % :CHARG: CLM CHARGE TOTAL 14.60762 DISTAN 0.968D-02 % :REDuction and DMIX in Broyd: 1.0919 0.2000 :INFO : Dynamic rescale 0.188D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.241D+00 0.200D+00 0.121D+00 0.121D+00 :DIRM : MEMORY 6/8 RESCALE 1.877 RED 0.287 PRED 0.343 NEXT 0.826 :INFO : DMIXM and Projections 0.121D+00 0.826D+00 :DIRP : |BROYD|= 0.908D-02 |PRATT|= 0.439D-02 ANGLE= 4.5 DEGREES :DIRB : |BROYD|= 0.161D-01 |PRATT|= 0.906D-02 ANGLE= 20.6 DEGREES MSEC1 MIXING SCHEME WITH 0.121 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0020873 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.9197078 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5391024 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.07314618 ------- UO2.scf0 -------- --------- :ITE028: 28. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14353E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74651E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5322778E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5322778E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6125960E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6125960E-02 :DEN : DENSITY INTEGRALS = -20904.57679642 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82276 -2.82276 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50561 -2.82276 -0.68284 v5,v5c,v5x -3.50561 -2.82276 -0.68284 :VZERY:v0,v0c,v0x -0.80283 0.00000 -0.80283 v5,v5c,v5x -0.80283 0.00000 -0.80283 :VZERX:v0,v0c,v0x -0.80283 0.00000 -0.80283 v5,v5c,v5x -0.80283 0.00000 -0.80283 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4345 E(BOTTOM)= -2.953 E(TOP)= -1.916 LOCAL ORBITAL :E1_0001: E( 1)= -0.4330 E(BOTTOM)= -1.446 E(TOP)= 0.580 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4600 E(BOTTOM)= 0.460 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4400 E(BOTTOM)= 0.440 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)= -0.6080 E(BOTTOM)= -1.114 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3879607 -0.6141961 -0.5510181 -0.5510181 -0.5510181 :EIG00006: -0.5159731 0.3225289 0.3225289 0.3225289 0.5563146 :EIG00011: 0.5563146 0.5563146 0.8987155 0.8987155 0.8987155 :EIG00016: 0.9387691 0.9670607 0.9670607 0.9670607 1.0242612 :EIG00021: 1.0542382 1.0542382 1.5852210 1.5852210 1.5852210 :EIG00026: 1.7864634 1.7864634 1.7864634 2.1741453 2.5098847 :EIG00031: 2.5098847 2.5621609 2.5621609 2.5621609 3.0417472 :EIG00036: 3.0417472 3.0417472 3.1639792 3.1639792 3.1639792 :EIG00041: 3.2622753 3.5568233 3.5568233 3.6859488 3.6859488 :EIG00046: 3.6859488 3.6979437 3.6979437 3.6979437 3.7025310 :EIG00051: 3.7025310 3.8421770 4.0077844 4.0205976 4.0205976 :EIG00056: 4.0205976 4.0874886 4.0874886 4.0874886 4.2829265 :EIG00061: 4.2829265 4.2829265 4.4313937 4.4313937 4.4313937 :EIG00066: 4.7292542 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04000000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3879607 -2.3879607 -1.0631606 -1.0631606 -0.6141961 -0.6141961 -0.5159762 -0.5159762 -0.3947564 -0.3947564 -0.3947564 -0.3947564 0.3206013 0.3206013 0.3206013 0.3206013 0.3256568 0.3256568 0.5487602 0.5487602 0.5587671 0.5587671 0.5587671 0.5587671 0.8726109 0.8726109 0.8911489 0.8911489 0.8911489 0.8911489 0.9552489 0.9552489 0.9705911 0.9705911 0.9705911 0.9705911 0.9830001 0.9830001 1.0242612 1.0242612 1.0525678 1.0525678 1.0525678 1.0525678 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.929312 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9873 5.2117 0.4872 2.2275 0.0000 0.0000 0.0000 0.1102 0.3935 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9237 -2.3650 4.8356 -0.6544 0.0344 -0.5131 0.0150 -0.4836 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0636 0.4541 0.3761 0.4994 0.4527 0.4335 2.2126 0.8269 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.539615 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8598 4.5955 0.0605 0.0172 0.0000 0.0000 0.0000 0.0199 0.0573 0.0000 0.0000 0.0000 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: 1.8380 -0.5623 0.1363 -0.5239 0.0272 -0.6677 0.0088 -0.7484 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: 0.0218 0.5084 4.4592 0.4859 0.0332 0.5766 0.0084 0.6051 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.214734 :SUM : SUM OF EIGENVALUES = -3.096499845 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.56885465718 = 15.5231369044 sum_i Sigma_oo(i)*n(i)/2= 14.7840178898 *n/2= 16.6618447092 :EORB -0.521325198934 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.678521001 Ry :2S 001: 2S -1588.877684409 Ry :2PP001: 2P* -1531.608178235 Ry :2P 001: 2P -1250.121551058 Ry :3S 001: 3S -400.271395812 Ry :3PP001: 3P* -374.342325861 Ry :3P 001: 3P -309.481415140 Ry :3DD001: 3D* -268.614104535 Ry :3D 001: 3D -255.464292122 Ry :4S 001: 4S -101.200808586 Ry :4PP001: 4P* -89.537389505 Ry :4P 001: 4P -72.627980462 Ry :4DD001: 4D* -54.109947134 Ry :4D 001: 4D -51.002284499 Ry :5S 001: 5S -21.647408166 Ry :5PP001: 5P* -17.128176436 Ry :5P 001: 5P -13.127707746 Ry :4FF001: 4F* -26.674501207 Ry :4F 001: 4F -25.864947632 Ry :5DD001: 5D* -6.526278250 Ry :5D 001: 5D -5.931770105 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.375661301 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3510.261612 0.000000 7235095.321453 7238605.583065 :RTO002: 2 15.036892 0.000000 304.053781 319.090673 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.2078470 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.9239487 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5396154 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.21103 0.99805 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0020873 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.9197078 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5391024 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0066859 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014723 :DIS : CHARGE DISTANCE ( 0.0066859 for atom 1 spin 1) 0.0032102 :BIG check (qbig,qrms,qtot) 0.223D-02 0.286D-02 0.321D-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 12.53404 DISTAN 0.186D-01 % :CHARG: CLM CHARGE TOTAL 14.60766 DISTAN 0.781D-02 % :REDuction and DMIX in Broyd: 1.0936 0.2000 :INFO : Dynamic rescale 0.189D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Bounds 0.156D+00 0.200D+00 0.418D+00 0.156D+00 :DIRM : MEMORY 7/8 RESCALE 1.894 RED 0.776 PRED 0.826 NEXT 0.239 :INFO : DMIXM and Projections 0.156D+00 0.239D+00 :DIRP : |BROYD|= 0.295D-01 |PRATT|= 0.381D-02 ANGLE= 3.5 DEGREES :DIRB : |BROYD|= 0.589D-01 |PRATT|= 0.908D-02 ANGLE= 14.7 DEGREES MSEC1 MIXING SCHEME WITH 0.156 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9951706 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.9256173 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5396060 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.07364864 ------- UO2.scf0 -------- --------- :ITE029: 29. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14228E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74456E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5308595E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5308595E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6135754E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6135754E-02 :DEN : DENSITY INTEGRALS = -20904.38167006 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.81812 -2.81812 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50133 -2.81812 -0.68321 v5,v5c,v5x -3.50133 -2.81812 -0.68321 :VZERY:v0,v0c,v0x -0.80218 0.00000 -0.80218 v5,v5c,v5x -0.80218 0.00000 -0.80218 :VZERX:v0,v0c,v0x -0.80218 0.00000 -0.80218 v5,v5c,v5x -0.80218 0.00000 -0.80218 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4350 E(BOTTOM)= -2.954 E(TOP)= -1.916 LOCAL ORBITAL :E1_0001: E( 1)= -0.4340 E(BOTTOM)= -1.448 E(TOP)= 0.580 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4600 E(BOTTOM)= 0.460 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4400 E(BOTTOM)= 0.440 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)= -0.6100 E(BOTTOM)= -1.116 E(TOP)= -0.104 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3885648 -0.6156116 -0.5518321 -0.5518321 -0.5518321 :EIG00006: -0.5173669 0.3211168 0.3211168 0.3211168 0.5550196 :EIG00011: 0.5550196 0.5550196 0.8980253 0.8980253 0.8980253 :EIG00016: 0.9380539 0.9662818 0.9662818 0.9662818 1.0225888 :EIG00021: 1.0529401 1.0529401 1.5840640 1.5840640 1.5840640 :EIG00026: 1.7848003 1.7848003 1.7848003 2.1726126 2.5084618 :EIG00031: 2.5084618 2.5605491 2.5605491 2.5605491 3.0403573 :EIG00036: 3.0403573 3.0403573 3.1624015 3.1624015 3.1624015 :EIG00041: 3.2607919 3.5552270 3.5552270 3.6845918 3.6845918 :EIG00046: 3.6845918 3.6963963 3.6963963 3.6963963 3.7008082 :EIG00051: 3.7008082 3.8407334 4.0063190 4.0187483 4.0187483 :EIG00056: 4.0187483 4.0858488 4.0858488 4.0858488 4.2813266 :EIG00061: 4.2813266 4.2813266 4.4296307 4.4296307 4.4296307 :EIG00066: 4.7274824 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04000000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3885648 -2.3885648 -1.0638667 -1.0638667 -0.6156116 -0.6156116 -0.5173701 -0.5173701 -0.3956190 -0.3956190 -0.3956190 -0.3956190 0.3191907 0.3191907 0.3191907 0.3191907 0.3242424 0.3242424 0.5474462 0.5474462 0.5574847 0.5574847 0.5574847 0.5574847 0.8719133 0.8719133 0.8904366 0.8904366 0.8904366 0.8904366 0.9545404 0.9545404 0.9698266 0.9698266 0.9698266 0.9698266 0.9822248 0.9822248 1.0225888 1.0225888 1.0512714 1.0512714 1.0512714 1.0512714 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.931440 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9872 5.2114 0.4871 2.2301 0.0000 0.0000 0.0000 0.1102 0.3934 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9236 -2.3655 4.8348 -0.6552 0.0344 -0.5144 0.0150 -0.4850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0636 0.4527 0.3766 0.4980 0.4526 0.4322 2.2151 0.8262 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.539731 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8598 4.5956 0.0605 0.0172 0.0000 0.0000 0.0000 0.0200 0.0573 0.0000 0.0000 0.0000 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: 1.8380 -0.5637 0.1365 -0.5248 0.0272 -0.6687 0.0088 -0.7493 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: 0.0218 0.5070 4.4591 0.4845 0.0333 0.5758 0.0085 0.6041 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.218685 :SUM : SUM OF EIGENVALUES = -3.122973505 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.56885465718 = 15.5231369044 sum_i Sigma_oo(i)*n(i)/2= 14.7840178898 *n/2= 16.6618447092 :EORB -0.521325198934 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.681927858 Ry :2S 001: 2S -1588.880712624 Ry :2PP001: 2P* -1531.611294049 Ry :2P 001: 2P -1250.124583559 Ry :3S 001: 3S -400.273955627 Ry :3PP001: 3P* -374.344918351 Ry :3P 001: 3P -309.483955955 Ry :3DD001: 3D* -268.616703827 Ry :3D 001: 3D -255.466871352 Ry :4S 001: 4S -101.203089084 Ry :4PP001: 4P* -89.539673018 Ry :4P 001: 4P -72.630192788 Ry :4DD001: 4D* -54.112158358 Ry :4D 001: 4D -51.004471376 Ry :5S 001: 5S -21.648723476 Ry :5PP001: 5P* -17.129425183 Ry :5P 001: 5P -13.128768284 Ry :4FF001: 4F* -26.676671867 Ry :4F 001: 4F -25.867107147 Ry :5DD001: 5D* -6.527177810 Ry :5D 001: 5D -5.932624690 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.375365462 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3510.033903 0.000000 7235096.732282 7238606.766186 :RTO002: 2 15.034731 0.000000 304.049909 319.084640 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.2094560 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.9260770 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5397308 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.21499 0.99801 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9951706 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.9256173 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5396060 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010446 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002012 :DIS : CHARGE DISTANCE ( 0.0010446 for atom 1 spin 1) 0.0004823 :BIG check (qbig,qrms,qtot) 0.348D-03 0.442D-03 0.482D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.49739 DISTAN 0.534D-02 % :CHARG: CLM CHARGE TOTAL 14.60770 DISTAN 0.147D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.186D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Bounds 0.312D+00 0.200D+00 0.111D+00 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 1.861 RED 0.208 PRED 0.239 NEXT 0.899 :INFO : DMIXM and Projections 0.111D+00 0.899D+00 :DIRP : |BROYD|= 0.242D-02 |PRATT|= 0.766D-03 ANGLE= 12.9 DEGREES :DIRB : |BROYD|= 0.337D-02 |PRATT|= 0.135D-02 ANGLE= 36.4 DEGREES MSEC1 MIXING SCHEME WITH 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9946449 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.9259369 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5397091 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.06972436 ------- UO2.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14217E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74443E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5308738E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5308738E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6137112E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6137112E-02 :DEN : DENSITY INTEGRALS = -20904.39448718 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.81776 -2.81776 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50096 -2.81776 -0.68320 v5,v5c,v5x -3.50096 -2.81776 -0.68320 :VZERY:v0,v0c,v0x -0.80213 0.00000 -0.80213 v5,v5c,v5x -0.80213 0.00000 -0.80213 :VZERX:v0,v0c,v0x -0.80213 0.00000 -0.80213 v5,v5c,v5x -0.80213 0.00000 -0.80213 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4350 E(BOTTOM)= -2.954 E(TOP)= -1.916 LOCAL ORBITAL :E1_0001: E( 1)= -0.4340 E(BOTTOM)= -1.448 E(TOP)= 0.580 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4600 E(BOTTOM)= 0.460 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4400 E(BOTTOM)= 0.440 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)= -0.6100 E(BOTTOM)= -1.116 E(TOP)= -0.104 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3885812 -0.6157151 -0.5518791 -0.5518791 -0.5518791 :EIG00006: -0.5174714 0.3210131 0.3210131 0.3210131 0.5549281 :EIG00011: 0.5549281 0.5549281 0.8980258 0.8980258 0.8980258 :EIG00016: 0.9380565 0.9662669 0.9662669 0.9662669 1.0224671 :EIG00021: 1.0528490 1.0528490 1.5839800 1.5839800 1.5839800 :EIG00026: 1.7846900 1.7846900 1.7846900 2.1725015 2.5083648 :EIG00031: 2.5083648 2.5604356 2.5604356 2.5604356 3.0402667 :EIG00036: 3.0402667 3.0402667 3.1623060 3.1623060 3.1623060 :EIG00041: 3.2606940 3.5551165 3.5551165 3.6844901 3.6844901 :EIG00046: 3.6844901 3.6962933 3.6962933 3.6962933 3.7006882 :EIG00051: 3.7006882 3.8406366 4.0062065 4.0186167 4.0186167 :EIG00056: 4.0186167 4.0857309 4.0857309 4.0857309 4.2812240 :EIG00061: 4.2812240 4.2812240 4.4295217 4.4295217 4.4295217 :EIG00066: 4.7273764 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04000000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3885812 -2.3885812 -1.0638990 -1.0638990 -0.6157151 -0.6157151 -0.5174745 -0.5174745 -0.3956711 -0.3956711 -0.3956711 -0.3956711 0.3190871 0.3190871 0.3190871 0.3190871 0.3241385 0.3241385 0.5473520 0.5473520 0.5573951 0.5573951 0.5573951 0.5573951 0.8719156 0.8719156 0.8904344 0.8904344 0.8904344 0.8904344 0.9545416 0.9545416 0.9698135 0.9698135 0.9698135 0.9698135 0.9822093 0.9822093 1.0224671 1.0224671 1.0511804 1.0511804 1.0511804 1.0511804 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.931304 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9872 5.2114 0.4870 2.2301 0.0000 0.0000 0.0000 0.1102 0.3934 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9236 -2.3656 4.8348 -0.6553 0.0344 -0.5145 0.0150 -0.4851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0636 0.4526 0.3766 0.4979 0.4526 0.4321 2.2151 0.8262 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.539771 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8598 4.5956 0.0605 0.0172 0.0000 0.0000 0.0000 0.0200 0.0573 0.0000 0.0000 0.0000 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: 1.8380 -0.5638 0.1365 -0.5248 0.0272 -0.6687 0.0088 -0.7493 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: 0.0218 0.5070 4.4591 0.4844 0.0333 0.5757 0.0085 0.6041 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.218734 :SUM : SUM OF EIGENVALUES = -3.124881737 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.56885465718 = 15.5231369044 sum_i Sigma_oo(i)*n(i)/2= 14.7840178898 *n/2= 16.6618447092 :EORB -0.521325198934 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.681608851 Ry :2S 001: 2S -1588.880402418 Ry :2PP001: 2P* -1531.610981124 Ry :2P 001: 2P -1250.124273254 Ry :3S 001: 3S -400.273680682 Ry :3PP001: 3P* -374.344639594 Ry :3P 001: 3P -309.483685820 Ry :3DD001: 3D* -268.616423391 Ry :3D 001: 3D -255.466593318 Ry :4S 001: 4S -101.202898672 Ry :4PP001: 4P* -89.539481655 Ry :4P 001: 4P -72.630015913 Ry :4DD001: 4D* -54.111979203 Ry :4D 001: 4D -51.004296277 Ry :5S 001: 5S -21.648624882 Ry :5PP001: 5P* -17.129331353 Ry :5P 001: 5P -13.128688193 Ry :4FF001: 4F* -26.676489964 Ry :4F 001: 4F -25.866927314 Ry :5DD001: 5D* -6.527112302 Ry :5D 001: 5D -5.932563539 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.375463994 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3509.974357 0.000000 7235096.596094 7238606.570451 :RTO002: 2 15.034697 0.000000 304.049943 319.084640 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.2095598 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.9259407 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5397713 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.21504 0.99801 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9946449 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.9259369 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5397091 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009314 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001291 :DIS : CHARGE DISTANCE ( 0.0009314 for atom 1 spin 1) 0.0003965 :BIG check (qbig,qrms,qtot) 0.310D-03 0.387D-03 0.397D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.49404 DISTAN 0.355D-02 % :CHARG: CLM CHARGE TOTAL 14.60771 DISTAN 0.119D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.180D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Bounds 0.145D+00 0.200D+00 0.272D+00 0.145D+00 :DIRM : MEMORY 8/8 RESCALE 1.796 RED 0.767 PRED 0.899 NEXT 0.368 :INFO : DMIXM and Projections 0.145D+00 0.368D+00 :DIRP : |BROYD|= 0.517D-02 |PRATT|= 0.641D-03 ANGLE= 12.8 DEGREES :DIRB : |BROYD|= 0.818D-02 |PRATT|= 0.133D-02 ANGLE= 27.1 DEGREES MSEC1 MIXING SCHEME WITH 0.145 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9938870 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.9264175 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5398478 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.06963796 ------- UO2.scf0 -------- --------- :ITE031: 31. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14193E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74415E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5304118E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5304118E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6135847E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6135847E-02 :DEN : DENSITY INTEGRALS = -20904.40515403 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.81697 -2.81697 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50035 -2.81697 -0.68337 v5,v5c,v5x -3.50035 -2.81697 -0.68337 :VZERY:v0,v0c,v0x -0.80207 0.00000 -0.80207 v5,v5c,v5x -0.80207 0.00000 -0.80207 :VZERX:v0,v0c,v0x -0.80207 0.00000 -0.80207 v5,v5c,v5x -0.80207 0.00000 -0.80207 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4350 E(BOTTOM)= -2.954 E(TOP)= -1.916 LOCAL ORBITAL :E1_0001: E( 1)= -0.4340 E(BOTTOM)= -1.448 E(TOP)= 0.580 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4600 E(BOTTOM)= 0.460 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)= -0.6100 E(BOTTOM)= -1.116 E(TOP)= -0.104 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3887480 -0.6159585 -0.5520755 -0.5520755 -0.5520755 :EIG00006: -0.5177178 0.3207721 0.3207721 0.3207721 0.5546954 :EIG00011: 0.5546954 0.5546954 0.8978732 0.8978732 0.8978732 :EIG00016: 0.9378994 0.9661006 0.9661006 0.9661006 1.0221756 :EIG00021: 1.0526192 1.0526192 1.5837511 1.5837511 1.5837511 :EIG00026: 1.7844277 1.7844277 1.7844277 2.1721916 2.5081638 :EIG00031: 2.5081638 2.5601976 2.5601976 2.5601976 3.0400279 :EIG00036: 3.0400279 3.0400279 3.1620695 3.1620695 3.1620695 :EIG00041: 3.2604554 3.5549249 3.5549249 3.6842550 3.6842550 :EIG00046: 3.6842550 3.6961489 3.6961489 3.6961489 3.7004319 :EIG00051: 3.7004319 3.8403934 4.0058927 4.0183108 4.0183108 :EIG00056: 4.0183108 4.0854715 4.0854715 4.0854715 4.2809803 :EIG00061: 4.2809803 4.2809803 4.4291998 4.4291998 4.4291998 :EIG00066: 4.7271178 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04000000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3887480 -2.3887480 -1.0640817 -1.0640817 -0.6159585 -0.6159585 -0.5177210 -0.5177210 -0.3958725 -0.3958725 -0.3958724 -0.3958724 0.3188463 0.3188463 0.3188463 0.3188463 0.3238976 0.3238976 0.5471166 0.5471166 0.5571641 0.5571641 0.5571641 0.5571641 0.8717632 0.8717632 0.8902793 0.8902793 0.8902793 0.8902793 0.9543847 0.9543847 0.9696489 0.9696489 0.9696489 0.9696489 0.9820427 0.9820427 1.0221756 1.0221756 1.0509521 1.0509521 1.0509521 1.0509521 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.856024 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9873 5.2119 0.4870 2.1543 0.0000 0.0000 0.0000 0.1100 0.3934 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9236 -2.3657 4.8347 -0.6555 0.0344 -0.5147 0.0150 -0.4853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0636 0.4544 0.3772 0.4971 0.4526 0.4317 2.1393 0.8263 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.545794 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8598 4.6022 0.0601 0.0171 0.0000 0.0000 0.0000 0.0198 0.0569 0.0000 0.0000 0.0000 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: 1.8380 -0.5641 0.1365 -0.5250 0.0272 -0.6689 0.0088 -0.7495 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: 0.0218 0.5078 4.4657 0.4840 0.0328 0.5717 0.0084 0.6008 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.148479 :SUM : SUM OF EIGENVALUES = -3.188551976 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.85480382379 = 15.708054244 sum_i Sigma_oo(i)*n(i)/2= 15.1100532311 *n/2= 17.071034911 :EORB -0.530383248743 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.681071110 Ry :2S 001: 2S -1588.879885432 Ry :2PP001: 2P* -1531.610457102 Ry :2P 001: 2P -1250.123755974 Ry :3S 001: 3S -400.273257288 Ry :3PP001: 3P* -374.344206281 Ry :3P 001: 3P -309.483274884 Ry :3DD001: 3D* -268.615985457 Ry :3D 001: 3D -255.466161690 Ry :4S 001: 4S -101.202694624 Ry :4PP001: 4P* -89.539275093 Ry :4P 001: 4P -72.629846974 Ry :4DD001: 4D* -54.111804096 Ry :4D 001: 4D -51.004131646 Ry :5S 001: 5S -21.648644288 Ry :5PP001: 5P* -17.129359886 Ry :5P 001: 5P -13.128742471 Ry :4FF001: 4F* -26.676307397 Ry :4F 001: 4F -25.866750049 Ry :5DD001: 5D* -6.527188667 Ry :5D 001: 5D -5.932646387 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.375723920 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3510.061548 0.000000 7235096.267709 7238606.329257 :RTO002: 2 15.035343 0.000000 304.050072 319.085415 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.2025537 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8506595 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5457940 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14480 0.99866 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9938870 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.9264175 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5398478 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0587741 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0052291 :DIS : CHARGE DISTANCE ( 0.0587741 for atom 1 spin 1) 0.0230774 :BIG check (qbig,qrms,qtot) 0.196D-01 0.242D-01 0.231D-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 12.48623 DISTAN 0.174D+00 % :CHARG: CLM CHARGE TOTAL 14.60772 DISTAN 0.727D-01 % :REDuction and DMIX in Broyd: 1.0528 0.2000 :INFO : Dynamic rescale 0.176D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Bounds 0.726D-01 0.200D+00 0.530D+01 0.726D-01 :DIRM : MEMORY 8/8 RESCALE 1.760 RED 58.676 PRED 0.368 NEXT 0.019 :INFO : DMIXM and Projections 0.726D-01 0.189D-01 :DIRP : |BROYD|= 0.610D-02 |PRATT|= 0.154D-01 ANGLE= 12.7 DEGREES :DIRB : |BROYD|= 0.933D-02 |PRATT|= 0.389D-01 ANGLE= 61.9 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9949635 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.9257081 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5396642 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13656435 ------- UO2.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14222E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74450E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5308311E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5308311E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6136065E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6136065E-02 :DEN : DENSITY INTEGRALS = -20904.39135500 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.81794 -2.81794 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50116 -2.81794 -0.68322 v5,v5c,v5x -3.50116 -2.81794 -0.68322 :VZERY:v0,v0c,v0x -0.80216 0.00000 -0.80216 v5,v5c,v5x -0.80216 0.00000 -0.80216 :VZERX:v0,v0c,v0x -0.80216 0.00000 -0.80216 v5,v5c,v5x -0.80216 0.00000 -0.80216 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4350 E(BOTTOM)= -2.954 E(TOP)= -1.916 LOCAL ORBITAL :E1_0001: E( 1)= -0.4340 E(BOTTOM)= -1.448 E(TOP)= 0.580 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4600 E(BOTTOM)= 0.460 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4400 E(BOTTOM)= 0.440 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)= -0.6100 E(BOTTOM)= -1.116 E(TOP)= -0.104 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3885916 -0.6156652 -0.5518708 -0.5518708 -0.5518708 :EIG00006: -0.5174215 0.3210629 0.3210629 0.3210629 0.5549695 :EIG00011: 0.5549695 0.5549695 0.8980083 0.8980083 0.8980083 :EIG00016: 0.9380375 0.9662593 0.9662593 0.9662593 1.0225246 :EIG00021: 1.0528888 1.0528888 1.5840126 1.5840126 1.5840126 :EIG00026: 1.7847439 1.7847439 1.7847439 2.1725477 2.5084114 :EIG00031: 2.5084114 2.5604924 2.5604924 2.5604924 3.0403070 :EIG00036: 3.0403070 3.0403070 3.1623525 3.1623525 3.1623525 :EIG00041: 3.2607411 3.5551658 3.5551658 3.6845372 3.6845372 :EIG00046: 3.6845372 3.6963445 3.6963445 3.6963445 3.7007510 :EIG00051: 3.7007510 3.8406812 4.0062515 4.0186809 4.0186809 :EIG00056: 4.0186809 4.0857892 4.0857892 4.0857892 4.2812743 :EIG00061: 4.2812743 4.2812743 4.4295667 4.4295667 4.4295667 :EIG00066: 4.7274292 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04000000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3885916 -2.3885916 -1.0639001 -1.0639001 -0.6156652 -0.6156652 -0.5174246 -0.5174246 -0.3956595 -0.3956595 -0.3956595 -0.3956595 0.3191368 0.3191368 0.3191368 0.3191368 0.3241885 0.3241885 0.5473951 0.5473951 0.5574352 0.5574352 0.5574352 0.5574352 0.8718971 0.8718971 0.8904187 0.8904187 0.8904187 0.8904187 0.9545234 0.9545234 0.9698046 0.9698046 0.9698046 0.9698046 0.9822019 0.9822019 1.0225246 1.0225246 1.0512201 1.0512201 1.0512201 1.0512201 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.855705 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9873 5.2120 0.4870 2.1538 0.0000 0.0000 0.0000 0.1100 0.3935 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9236 -2.3656 4.8348 -0.6553 0.0344 -0.5145 0.0150 -0.4850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0636 0.4546 0.3771 0.4974 0.4526 0.4320 2.1389 0.8265 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.545717 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8598 4.6021 0.0601 0.0171 0.0000 0.0000 0.0000 0.0198 0.0569 0.0000 0.0000 0.0000 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: 1.8380 -0.5638 0.1365 -0.5248 0.0272 -0.6687 0.0088 -0.7493 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: 0.0218 0.5080 4.4657 0.4843 0.0328 0.5719 0.0084 0.6010 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.147807 :SUM : SUM OF EIGENVALUES = -3.182646264 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.85480382379 = 15.708054244 sum_i Sigma_oo(i)*n(i)/2= 15.1100532311 *n/2= 17.071034911 :EORB -0.530383248743 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.681659445 Ry :2S 001: 2S -1588.880458411 Ry :2PP001: 2P* -1531.611035915 Ry :2P 001: 2P -1250.124329177 Ry :3S 001: 3S -400.273739891 Ry :3PP001: 3P* -374.344698829 Ry :3P 001: 3P -309.483744558 Ry :3DD001: 3D* -268.616482741 Ry :3D 001: 3D -255.466652649 Ry :4S 001: 4S -101.202948317 Ry :4PP001: 4P* -89.539531396 Ry :4P 001: 4P -72.630064353 Ry :4DD001: 4D* -54.112028012 Ry :4D 001: 4D -51.004344788 Ry :5S 001: 5S -21.648672140 Ry :5PP001: 5P* -17.129378274 Ry :5P 001: 5P -13.128733981 Ry :4FF001: 4F* -26.676539939 Ry :4F 001: 4F -25.866977108 Ry :5DD001: 5D* -6.527155260 Ry :5D 001: 5D -5.932605577 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.375449309 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3510.147172 0.000000 7235096.599563 7238606.746735 :RTO002: 2 15.035376 0.000000 304.050011 319.085386 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.2023528 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8503418 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5457172 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14413 0.99867 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9949635 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.9257081 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5396642 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0587653 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0052216 :DIS : CHARGE DISTANCE ( 0.0587653 for atom 1 spin 1) 0.0230695 :BIG check (qbig,qrms,qtot) 0.196D-01 0.242D-01 0.231D-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 12.49547 DISTAN 0.171D+00 % :CHARG: CLM CHARGE TOTAL 14.60771 DISTAN 0.726D-01 % :REDuction and DMIX in Broyd: 1.0528 0.2000 :INFO : Dynamic rescale 0.181D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Bounds 0.729D-01 0.200D+00 0.185D+02 0.729D-01 :DIRM : MEMORY 8/8 RESCALE 1.807 RED 0.995 PRED 0.019 NEXT 0.005 :INFO : DMIXM and Projections 0.729D-01 0.542D-02 :DIRP : |BROYD|= 0.528D-02 |PRATT|= 0.156D-01 ANGLE= 163.2 DEGREES :DIRB : |BROYD|= 0.836D-02 |PRATT|= 0.391D-01 ANGLE= 109.9 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9942425 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.9261603 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5397986 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13725389 ------- UO2.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14198E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74423E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5303411E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5303411E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6134425E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6134425E-02 :DEN : DENSITY INTEGRALS = -20904.40474572 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.81714 -2.81714 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50054 -2.81714 -0.68341 v5,v5c,v5x -3.50054 -2.81714 -0.68341 :VZERY:v0,v0c,v0x -0.80210 0.00000 -0.80210 v5,v5c,v5x -0.80210 0.00000 -0.80210 :VZERX:v0,v0c,v0x -0.80210 0.00000 -0.80210 v5,v5c,v5x -0.80210 0.00000 -0.80210 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4350 E(BOTTOM)= -2.954 E(TOP)= -1.916 LOCAL ORBITAL :E1_0001: E( 1)= -0.4340 E(BOTTOM)= -1.448 E(TOP)= 0.580 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4600 E(BOTTOM)= 0.460 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)= -0.6100 E(BOTTOM)= -1.116 E(TOP)= -0.104 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3887579 -0.6159168 -0.5520678 -0.5520678 -0.5520678 :EIG00006: -0.5176778 0.3208162 0.3208162 0.3208162 0.5547298 :EIG00011: 0.5547298 0.5547298 0.8978591 0.8978591 0.8978591 :EIG00016: 0.9378834 0.9660930 0.9660930 0.9660930 1.0222289 :EIG00021: 1.0526596 1.0526596 1.5837772 1.5837772 1.5837772 :EIG00026: 1.7844822 1.7844822 1.7844822 2.1722300 2.5082114 :EIG00031: 2.5082114 2.5602542 2.5602542 2.5602542 3.0400667 :EIG00036: 3.0400667 3.0400667 3.1621194 3.1621194 3.1621194 :EIG00041: 3.2605006 3.5549738 3.5549738 3.6843025 3.6843025 :EIG00046: 3.6843025 3.6962009 3.6962009 3.6962009 3.7004941 :EIG00051: 3.7004941 3.8404379 4.0059301 4.0183726 4.0183726 :EIG00056: 4.0183726 4.0855302 4.0855302 4.0855302 4.2810335 :EIG00061: 4.2810335 4.2810335 4.4292422 4.4292422 4.4292422 :EIG00066: 4.7271743 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04000000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3887579 -2.3887579 -1.0640830 -1.0640830 -0.6159168 -0.6159168 -0.5176810 -0.5176810 -0.3958616 -0.3958616 -0.3958616 -0.3958616 0.3188903 0.3188903 0.3188903 0.3188903 0.3239418 0.3239418 0.5471524 0.5471524 0.5571976 0.5571976 0.5571976 0.5571976 0.8717481 0.8717481 0.8902664 0.8902664 0.8902664 0.8902664 0.9543694 0.9543694 0.9696405 0.9696405 0.9696405 0.9696405 0.9820355 0.9820355 1.0222289 1.0222289 1.0509924 1.0509924 1.0509924 1.0509924 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.856148 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9873 5.2119 0.4870 2.1544 0.0000 0.0000 0.0000 0.1100 0.3934 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9236 -2.3657 4.8348 -0.6555 0.0344 -0.5147 0.0150 -0.4853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0636 0.4548 0.3772 0.4971 0.4526 0.4317 2.1394 0.8263 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.545804 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8598 4.6022 0.0601 0.0171 0.0000 0.0000 0.0000 0.0198 0.0569 0.0000 0.0000 0.0000 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: 1.8380 -0.5640 0.1365 -0.5250 0.0272 -0.6689 0.0088 -0.7495 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: 0.0218 0.5078 4.4657 0.4840 0.0328 0.5717 0.0084 0.6007 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.148523 :SUM : SUM OF EIGENVALUES = -3.187860759 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.85480382379 = 15.708054244 sum_i Sigma_oo(i)*n(i)/2= 15.1100532311 *n/2= 17.071034911 :EORB -0.530383248743 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.681064015 Ry :2S 001: 2S -1588.879886714 Ry :2PP001: 2P* -1531.610456410 Ry :2P 001: 2P -1250.123757144 Ry :3S 001: 3S -400.273266963 Ry :3PP001: 3P* -374.344215580 Ry :3P 001: 3P -309.483284441 Ry :3DD001: 3D* -268.615994736 Ry :3D 001: 3D -255.466171210 Ry :4S 001: 4S -101.202701709 Ry :4PP001: 4P* -89.539282218 Ry :4P 001: 4P -72.629854591 Ry :4DD001: 4D* -54.111811990 Ry :4D 001: 4D -51.004139804 Ry :5S 001: 5S -21.648668845 Ry :5PP001: 5P* -17.129385556 Ry :5P 001: 5P -13.128771097 Ry :4FF001: 4F* -26.676316725 Ry :4F 001: 4F -25.866759463 Ry :5DD001: 5D* -6.527218272 Ry :5D 001: 5D -5.932676162 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.375758410 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3510.090262 0.000000 7235096.245778 7238606.336039 :RTO002: 2 15.035487 0.000000 304.050226 319.085713 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.2024539 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8507837 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5458038 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14485 0.99866 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9942425 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.9261603 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5397986 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0584700 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0052755 :DIS : CHARGE DISTANCE ( 0.0584700 for atom 1 spin 1) 0.0230070 :BIG check (qbig,qrms,qtot) 0.195D-01 0.241D-01 0.230D-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 12.48751 DISTAN 0.173D+00 % :CHARG: CLM CHARGE TOTAL 14.60771 DISTAN 0.724D-01 % :REDuction and DMIX in Broyd: 1.0530 0.2000 :INFO : Dynamic rescale 0.186D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Bounds 0.729D-01 0.200D+00 0.185D+02 0.729D-01 :DIRM : MEMORY 8/8 RESCALE 1.860 RED 1.000 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.729D-01 0.542D-02 :DIRP : |BROYD|= 0.470D-03 |PRATT|= 0.163D-01 ANGLE= 171.6 DEGREES :DIRB : |BROYD|= 0.759D-03 |PRATT|= 0.393D-01 ANGLE= 143.2 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9940846 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.9262360 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5398397 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13654758 ------- UO2.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14195E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74420E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5304020E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5304020E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6135166E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6135166E-02 :DEN : DENSITY INTEGRALS = -20904.40815094 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.81708 -2.81708 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50046 -2.81708 -0.68338 v5,v5c,v5x -3.50046 -2.81708 -0.68338 :VZERY:v0,v0c,v0x -0.80209 0.00000 -0.80209 v5,v5c,v5x -0.80209 0.00000 -0.80209 :VZERX:v0,v0c,v0x -0.80209 0.00000 -0.80209 v5,v5c,v5x -0.80209 0.00000 -0.80209 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4350 E(BOTTOM)= -2.954 E(TOP)= -1.916 LOCAL ORBITAL :E1_0001: E( 1)= -0.4340 E(BOTTOM)= -1.448 E(TOP)= 0.580 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4600 E(BOTTOM)= 0.460 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)= -0.6100 E(BOTTOM)= -1.116 E(TOP)= -0.104 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3887509 -0.6159247 -0.5520697 -0.5520697 -0.5520697 :EIG00006: -0.5176844 0.3208051 0.3208051 0.3208051 0.5547237 :EIG00011: 0.5547237 0.5547237 0.8978713 0.8978713 0.8978713 :EIG00016: 0.9378975 0.9661037 0.9661037 0.9661037 1.0222106 :EIG00021: 1.0526445 1.0526445 1.5837719 1.5837719 1.5837719 :EIG00026: 1.7844639 1.7844639 1.7844639 2.1722163 2.5081950 :EIG00031: 2.5081950 2.5602356 2.5602356 2.5602356 3.0400558 :EIG00036: 3.0400558 3.0400558 3.1621036 3.1621036 3.1621036 :EIG00041: 3.2604890 3.5549557 3.5549557 3.6842841 3.6842841 :EIG00046: 3.6842841 3.6961846 3.6961846 3.6961846 3.7004746 :EIG00051: 3.7004746 3.8404232 4.0059150 4.0183515 4.0183515 :EIG00056: 4.0183515 4.0855090 4.0855090 4.0855090 4.2810157 :EIG00061: 4.2810157 4.2810157 4.4292293 4.4292293 4.4292293 :EIG00066: 4.7271574 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04000000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3887509 -2.3887509 -1.0640807 -1.0640807 -0.6159247 -0.6159247 -0.5176875 -0.5176875 -0.3958648 -0.3958648 -0.3958648 -0.3958648 0.3188792 0.3188792 0.3188792 0.3188792 0.3239307 0.3239307 0.5471459 0.5471459 0.5571917 0.5571917 0.5571917 0.5571917 0.8717611 0.8717611 0.8902785 0.8902785 0.8902785 0.8902785 0.9543829 0.9543829 0.9696513 0.9696513 0.9696513 0.9696513 0.9820457 0.9820457 1.0222106 1.0222106 1.0509773 1.0509773 1.0509773 1.0509773 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.856079 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9873 5.2119 0.4870 2.1543 0.0000 0.0000 0.0000 0.1100 0.3934 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9236 -2.3657 4.8347 -0.6555 0.0344 -0.5147 0.0150 -0.4853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0636 0.4546 0.3772 0.4971 0.4526 0.4317 2.1393 0.8263 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.545784 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8598 4.6022 0.0601 0.0171 0.0000 0.0000 0.0000 0.0198 0.0569 0.0000 0.0000 0.0000 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: 1.8380 -0.5640 0.1365 -0.5250 0.0272 -0.6689 0.0088 -0.7495 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: 0.0218 0.5078 4.4657 0.4840 0.0328 0.5717 0.0084 0.6008 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.148474 :SUM : SUM OF EIGENVALUES = -3.188007998 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.85480382379 = 15.708054244 sum_i Sigma_oo(i)*n(i)/2= 15.1100532311 *n/2= 17.071034911 :EORB -0.530383248743 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.681011503 Ry :2S 001: 2S -1588.879834186 Ry :2PP001: 2P* -1531.610403884 Ry :2P 001: 2P -1250.123704621 Ry :3S 001: 3S -400.273215576 Ry :3PP001: 3P* -374.344164012 Ry :3P 001: 3P -309.483233346 Ry :3DD001: 3D* -268.615943100 Ry :3D 001: 3D -255.466119687 Ry :4S 001: 4S -101.202655926 Ry :4PP001: 4P* -89.539236384 Ry :4P 001: 4P -72.629809806 Ry :4DD001: 4D* -54.111767079 Ry :4D 001: 4D -51.004095195 Ry :5S 001: 5S -21.648632120 Ry :5PP001: 5P* -17.129349689 Ry :5P 001: 5P -13.128737766 Ry :4FF001: 4F* -26.676271606 Ry :4F 001: 4F -25.866714503 Ry :5DD001: 5D* -6.527188319 Ry :5D 001: 5D -5.932647233 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.375744558 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3510.074141 0.000000 7235096.233244 7238606.307385 :RTO002: 2 15.035401 0.000000 304.050211 319.085611 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.2025132 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8507149 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5457843 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14480 0.99866 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9940846 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.9262360 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5398397 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0585894 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0052234 :DIS : CHARGE DISTANCE ( 0.0585894 for atom 1 spin 1) 0.0230121 :BIG check (qbig,qrms,qtot) 0.195D-01 0.241D-01 0.230D-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 12.48691 DISTAN 0.174D+00 % :CHARG: CLM CHARGE TOTAL 14.60772 DISTAN 0.726D-01 % :REDuction and DMIX in Broyd: 1.0529 0.2000 :INFO : Dynamic rescale 0.189D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Bounds 0.727D-01 0.200D+00 0.141D+02 0.727D-01 :DIRM : MEMORY 8/8 RESCALE 1.886 RED 1.002 PRED 0.005 NEXT 0.007 :INFO : DMIXM and Projections 0.727D-01 0.711D-02 :DIRP : |BROYD|= 0.393D-03 |PRATT|= 0.165D-01 ANGLE= 40.8 DEGREES :DIRB : |BROYD|= 0.855D-03 |PRATT|= 0.393D-01 ANGLE= 97.9 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9941258 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.9262811 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5397966 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13658148 ------- UO2.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14197E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74421E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5304119E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5304119E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6135330E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6135330E-02 :DEN : DENSITY INTEGRALS = -20904.41165435 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.81710 -2.81710 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50047 -2.81710 -0.68337 v5,v5c,v5x -3.50047 -2.81710 -0.68337 :VZERY:v0,v0c,v0x -0.80209 0.00000 -0.80209 v5,v5c,v5x -0.80209 0.00000 -0.80209 :VZERX:v0,v0c,v0x -0.80209 0.00000 -0.80209 v5,v5c,v5x -0.80209 0.00000 -0.80209 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4350 E(BOTTOM)= -2.954 E(TOP)= -1.916 LOCAL ORBITAL :E1_0001: E( 1)= -0.4340 E(BOTTOM)= -1.448 E(TOP)= 0.580 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4600 E(BOTTOM)= 0.460 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)= -0.6100 E(BOTTOM)= -1.116 E(TOP)= -0.104 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3887224 -0.6159338 -0.5520447 -0.5520447 -0.5520447 :EIG00006: -0.5176960 0.3208017 0.3208017 0.3208017 0.5547207 :EIG00011: 0.5547207 0.5547207 0.8978998 0.8978998 0.8978998 :EIG00016: 0.9379251 0.9661241 0.9661241 0.9661241 1.0222220 :EIG00021: 1.0526604 1.0526604 1.5837785 1.5837785 1.5837785 :EIG00026: 1.7844756 1.7844756 1.7844756 2.1722380 2.5082049 :EIG00031: 2.5082049 2.5602403 2.5602403 2.5602403 3.0400656 :EIG00036: 3.0400656 3.0400656 3.1621157 3.1621157 3.1621157 :EIG00041: 3.2604915 3.5549749 3.5549749 3.6842967 3.6842967 :EIG00046: 3.6842967 3.6961903 3.6961903 3.6961903 3.7004745 :EIG00051: 3.7004745 3.8404357 4.0059398 4.0183618 4.0183618 :EIG00056: 4.0183618 4.0855184 4.0855184 4.0855184 4.2810273 :EIG00061: 4.2810273 4.2810273 4.4292541 4.4292541 4.4292541 :EIG00066: 4.7271674 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04000000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3887224 -2.3887224 -1.0640535 -1.0640535 -0.6159338 -0.6159338 -0.5176992 -0.5176992 -0.3958407 -0.3958407 -0.3958407 -0.3958407 0.3188759 0.3188759 0.3188759 0.3188759 0.3239271 0.3239271 0.5471415 0.5471415 0.5571897 0.5571897 0.5571897 0.5571897 0.8717896 0.8717896 0.8903053 0.8903053 0.8903053 0.8903053 0.9544105 0.9544105 0.9696728 0.9696728 0.9696728 0.9696728 0.9820668 0.9820668 1.0222220 1.0222220 1.0509932 1.0509932 1.0509932 1.0509932 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.855908 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9873 5.2119 0.4870 2.1542 0.0000 0.0000 0.0000 0.1100 0.3934 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9236 -2.3657 4.8347 -0.6554 0.0344 -0.5147 0.0150 -0.4853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0636 0.4543 0.3772 0.4971 0.4525 0.4317 2.1392 0.8264 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.545842 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8598 4.6023 0.0601 0.0171 0.0000 0.0000 0.0000 0.0198 0.0569 0.0000 0.0000 0.0000 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: 1.8380 -0.5641 0.1365 -0.5250 0.0272 -0.6689 0.0088 -0.7495 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: 0.0218 0.5078 4.4657 0.4840 0.0328 0.5717 0.0084 0.6008 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.148359 :SUM : SUM OF EIGENVALUES = -3.187949634 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.85480382379 = 15.708054244 sum_i Sigma_oo(i)*n(i)/2= 15.1100532311 *n/2= 17.071034911 :EORB -0.530383248743 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.680933467 Ry :2S 001: 2S -1588.879761434 Ry :2PP001: 2P* -1531.610329807 Ry :2P 001: 2P -1250.123631830 Ry :3S 001: 3S -400.273156141 Ry :3PP001: 3P* -374.344103189 Ry :3P 001: 3P -309.483175495 Ry :3DD001: 3D* -268.615881725 Ry :3D 001: 3D -255.466059156 Ry :4S 001: 4S -101.202620802 Ry :4PP001: 4P* -89.539200928 Ry :4P 001: 4P -72.629777495 Ry :4DD001: 4D* -54.111734058 Ry :4D 001: 4D -51.004062999 Ry :5S 001: 5S -21.648606079 Ry :5PP001: 5P* -17.129323226 Ry :5P 001: 5P -13.128710204 Ry :4FF001: 4F* -26.676237719 Ry :4F 001: 4F -25.866681056 Ry :5DD001: 5D* -6.527159667 Ry :5D 001: 5D -5.932618293 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.375756017 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3510.064287 0.000000 7235096.209355 7238606.273642 :RTO002: 2 15.035501 0.000000 304.050149 319.085650 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.2024546 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8505434 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5458416 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14468 0.99866 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9941258 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.9262811 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5397966 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0587550 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0053165 :DIS : CHARGE DISTANCE ( 0.0587550 for atom 1 spin 1) 0.0231293 :BIG check (qbig,qrms,qtot) 0.196D-01 0.242D-01 0.231D-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 12.48746 DISTAN 0.174D+00 % :CHARG: CLM CHARGE TOTAL 14.60772 DISTAN 0.728D-01 % :REDuction and DMIX in Broyd: 1.0528 0.2000 :INFO : Dynamic rescale 0.192D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Bounds 0.726D-01 0.200D+00 0.347D+02 0.726D-01 :DIRM : MEMORY 8/8 RESCALE 1.924 RED 1.002 PRED 0.007 NEXT 0.003 :INFO : DMIXM and Projections 0.726D-01 0.288D-02 :DIRP : |BROYD|= 0.148D-02 |PRATT|= 0.168D-01 ANGLE= 28.8 DEGREES :DIRB : |BROYD|= 0.409D-02 |PRATT|= 0.395D-01 ANGLE= 32.2 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9946646 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.9257448 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5397953 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13668079 ------- UO2.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14201E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74431E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5302536E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5302536E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6132956E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6132956E-02 :DEN : DENSITY INTEGRALS = -20904.37921382 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.81736 -2.81736 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50084 -2.81736 -0.68347 v5,v5c,v5x -3.50084 -2.81736 -0.68347 :VZERY:v0,v0c,v0x -0.80214 0.00000 -0.80214 v5,v5c,v5x -0.80214 0.00000 -0.80214 :VZERX:v0,v0c,v0x -0.80214 0.00000 -0.80214 v5,v5c,v5x -0.80214 0.00000 -0.80214 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4355 E(BOTTOM)= -2.954 E(TOP)= -1.917 LOCAL ORBITAL :E1_0001: E( 1)= -0.4340 E(BOTTOM)= -1.448 E(TOP)= 0.580 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4600 E(BOTTOM)= 0.460 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)= -0.6100 E(BOTTOM)= -1.116 E(TOP)= -0.104 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3888749 -0.6158489 -0.5521366 -0.5521366 -0.5521366 :EIG00006: -0.5176057 0.3208763 0.3208763 0.3208763 0.5547699 :EIG00011: 0.5547699 0.5547699 0.8977179 0.8977179 0.8977179 :EIG00016: 0.9377390 0.9659865 0.9659865 0.9659865 1.0222813 :EIG00021: 1.0526707 1.0526707 1.5837843 1.5837843 1.5837843 :EIG00026: 1.7845219 1.7845219 1.7845219 2.1722482 2.5082442 :EIG00031: 2.5082442 2.5603130 2.5603130 2.5603130 3.0400820 :EIG00036: 3.0400820 3.0400820 3.1621401 3.1621401 3.1621401 :EIG00041: 3.2605385 3.5549932 3.5549932 3.6843364 3.6843364 :EIG00046: 3.6843364 3.6962455 3.6962455 3.6962455 3.7005732 :EIG00051: 3.7005732 3.8404608 4.0059440 4.0184356 4.0184356 :EIG00056: 4.0184356 4.0855868 4.0855868 4.0855868 4.2810651 :EIG00061: 4.2810651 4.2810651 4.4292333 4.4292333 4.4292333 :EIG00066: 4.7272053 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04000000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3888749 -2.3888749 -1.0641763 -1.0641763 -0.6158489 -0.6158489 -0.5176088 -0.5176088 -0.3959220 -0.3959220 -0.3959220 -0.3959220 0.3189500 0.3189500 0.3189500 0.3189500 0.3240026 0.3240026 0.5471986 0.5471986 0.5572335 0.5572335 0.5572335 0.5572335 0.8716037 0.8716037 0.8901314 0.8901314 0.8901314 0.8901314 0.9542275 0.9542275 0.9695296 0.9695296 0.9695296 0.9695296 0.9819288 0.9819288 1.0222813 1.0222813 1.0510033 1.0510033 1.0510033 1.0510033 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.856954 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9873 5.2120 0.4871 2.1550 0.0000 0.0000 0.0000 0.1100 0.3935 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9236 -2.3659 4.8349 -0.6555 0.0344 -0.5146 0.0150 -0.4852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0636 0.4544 0.3771 0.4972 0.4526 0.4318 2.1400 0.8262 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.545689 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8598 4.6021 0.0601 0.0171 0.0000 0.0000 0.0000 0.0198 0.0569 0.0000 0.0000 0.0000 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: 1.8380 -0.5640 0.1365 -0.5251 0.0272 -0.6690 0.0088 -0.7496 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: 0.0218 0.5078 4.4657 0.4841 0.0328 0.5717 0.0084 0.6008 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.149068 :SUM : SUM OF EIGENVALUES = -3.187347392 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.85480382379 = 15.708054244 sum_i Sigma_oo(i)*n(i)/2= 15.1100532311 *n/2= 17.071034911 :EORB -0.530383248743 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.681503512 Ry :2S 001: 2S -1588.880316872 Ry :2PP001: 2P* -1531.610889037 Ry :2P 001: 2P -1250.124187351 Ry :3S 001: 3S -400.273665192 Ry :3PP001: 3P* -374.344617441 Ry :3P 001: 3P -309.483678066 Ry :3DD001: 3D* -268.616398069 Ry :3D 001: 3D -255.466572309 Ry :4S 001: 4S -101.203022391 Ry :4PP001: 4P* -89.539603815 Ry :4P 001: 4P -72.630164125 Ry :4DD001: 4D* -54.112123611 Ry :4D 001: 4D -51.004448108 Ry :5S 001: 5S -21.648920989 Ry :5PP001: 5P* -17.129634060 Ry :5P 001: 5P -13.129008696 Ry :4FF001: 4F* -26.676631157 Ry :4F 001: 4F -25.867072156 Ry :5DD001: 5D* -6.527441561 Ry :5D 001: 5D -5.932895066 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.375739299 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3510.174147 0.000000 7235096.359462 7238606.533609 :RTO002: 2 15.035439 0.000000 304.050385 319.085824 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.2024231 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8515901 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5456892 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14539 0.99866 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9946646 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.9257448 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5397953 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0575239 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0051726 :DIS : CHARGE DISTANCE ( 0.0575239 for atom 1 spin 1) 0.0226230 :BIG check (qbig,qrms,qtot) 0.192D-01 0.237D-01 0.226D-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 12.48864 DISTAN 0.171D+00 % :CHARG: CLM CHARGE TOTAL 14.60771 DISTAN 0.712D-01 % :REDuction and DMIX in Broyd: 1.0538 0.2000 :INFO : Dynamic rescale 0.194D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Bounds 0.741D-01 0.200D+00 0.321D+02 0.741D-01 :DIRM : MEMORY 8/8 RESCALE 1.944 RED 0.980 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.741D-01 0.311D-02 :DIRP : |BROYD|= 0.478D-03 |PRATT|= 0.171D-01 ANGLE= 16.2 DEGREES :DIRB : |BROYD|= 0.130D-02 |PRATT|= 0.396D-01 ANGLE= 33.7 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9947842 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.9255625 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5398267 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13611128 ------- UO2.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14201E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74435E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5303213E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5303213E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6133340E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6133340E-02 :DEN : DENSITY INTEGRALS = -20904.37320966 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.81747 -2.81747 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50094 -2.81747 -0.68347 v5,v5c,v5x -3.50094 -2.81747 -0.68347 :VZERY:v0,v0c,v0x -0.80215 0.00000 -0.80215 v5,v5c,v5x -0.80215 0.00000 -0.80215 :VZERX:v0,v0c,v0x -0.80215 0.00000 -0.80215 v5,v5c,v5x -0.80215 0.00000 -0.80215 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4355 E(BOTTOM)= -2.954 E(TOP)= -1.917 LOCAL ORBITAL :E1_0001: E( 1)= -0.4340 E(BOTTOM)= -1.448 E(TOP)= 0.580 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4600 E(BOTTOM)= 0.460 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)= -0.6100 E(BOTTOM)= -1.116 E(TOP)= -0.104 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3889228 -0.6158129 -0.5521663 -0.5521663 -0.5521663 :EIG00006: -0.5175666 0.3209060 0.3209060 0.3209060 0.5547929 :EIG00011: 0.5547929 0.5547929 0.8976629 0.8976629 0.8976629 :EIG00016: 0.9376843 0.9659480 0.9659480 0.9659480 1.0223078 :EIG00021: 1.0526730 1.0526730 1.5837913 1.5837913 1.5837913 :EIG00026: 1.7845390 1.7845390 1.7845390 2.1722663 2.5082563 :EIG00031: 2.5082563 2.5603368 2.5603368 2.5603368 3.0400906 :EIG00036: 3.0400906 3.0400906 3.1621476 3.1621476 3.1621476 :EIG00041: 3.2605569 3.5550012 3.5550012 3.6843469 3.6843469 :EIG00046: 3.6843469 3.6962636 3.6962636 3.6962636 3.7006074 :EIG00051: 3.7006074 3.8404706 4.0059581 4.0184651 4.0184651 :EIG00056: 4.0184651 4.0856089 4.0856089 4.0856089 4.2810764 :EIG00061: 4.2810764 4.2810764 4.4292367 4.4292367 4.4292367 :EIG00066: 4.7272178 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04000000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3889228 -2.3889228 -1.0642154 -1.0642154 -0.6158129 -0.6158129 -0.5175697 -0.5175697 -0.3959483 -0.3959483 -0.3959483 -0.3959483 0.3189795 0.3189795 0.3189795 0.3189795 0.3240327 0.3240327 0.5472245 0.5472245 0.5572546 0.5572546 0.5572546 0.5572546 0.8715479 0.8715479 0.8900795 0.8900795 0.8900795 0.8900795 0.9541734 0.9541734 0.9694891 0.9694891 0.9694891 0.9694891 0.9818898 0.9818898 1.0223078 1.0223078 1.0510055 1.0510055 1.0510055 1.0510055 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.857283 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9873 5.2120 0.4871 2.1552 0.0000 0.0000 0.0000 0.1100 0.3935 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9236 -2.3659 4.8350 -0.6555 0.0344 -0.5146 0.0150 -0.4852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0636 0.4544 0.3770 0.4972 0.4527 0.4318 2.1403 0.8262 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.545620 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8598 4.6020 0.0601 0.0171 0.0000 0.0000 0.0000 0.0198 0.0569 0.0000 0.0000 0.0000 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: 1.8380 -0.5639 0.1364 -0.5251 0.0272 -0.6690 0.0088 -0.7496 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: 0.0218 0.5079 4.4656 0.4841 0.0328 0.5717 0.0084 0.6008 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.149279 :SUM : SUM OF EIGENVALUES = -3.187032772 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.85480382379 = 15.708054244 sum_i Sigma_oo(i)*n(i)/2= 15.1100532311 *n/2= 17.071034911 :EORB -0.530383248743 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.681572650 Ry :2S 001: 2S -1588.880392517 Ry :2PP001: 2P* -1531.610963152 Ry :2P 001: 2P -1250.124262909 Ry :3S 001: 3S -400.273747781 Ry :3PP001: 3P* -374.344699664 Ry :3P 001: 3P -309.483760650 Ry :3DD001: 3D* -268.616480235 Ry :3D 001: 3D -255.466654698 Ry :4S 001: 4S -101.203102884 Ry :4PP001: 4P* -89.539684307 Ry :4P 001: 4P -72.630244375 Ry :4DD001: 4D* -54.112204007 Ry :4D 001: 4D -51.004528488 Ry :5S 001: 5S -21.649003314 Ry :5PP001: 5P* -17.129716094 Ry :5P 001: 5P -13.129089755 Ry :4FF001: 4F* -26.676712442 Ry :4F 001: 4F -25.867153407 Ry :5DD001: 5D* -6.527519965 Ry :5D 001: 5D -5.932972613 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.375716476 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3510.212191 0.000000 7235096.354369 7238606.566560 :RTO002: 2 15.035370 0.000000 304.050450 319.085820 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.2024426 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8519199 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5456200 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14560 0.99865 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9947842 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.9255625 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5398267 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0571306 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0050908 :DIS : CHARGE DISTANCE ( 0.0571306 for atom 1 spin 1) 0.0224374 :BIG check (qbig,qrms,qtot) 0.190D-01 0.235D-01 0.224D-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 12.48919 DISTAN 0.170D+00 % :CHARG: CLM CHARGE TOTAL 14.60770 DISTAN 0.707D-01 % :REDuction and DMIX in Broyd: 1.0541 0.2000 :INFO : Dynamic rescale 0.194D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Bounds 0.745D-01 0.200D+00 0.383D+02 0.745D-01 :DIRM : MEMORY 8/8 RESCALE 1.944 RED 0.994 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.745D-01 0.261D-02 :DIRP : |BROYD|= 0.757D-04 |PRATT|= 0.171D-01 ANGLE= 127.8 DEGREES :DIRB : |BROYD|= 0.296D-03 |PRATT|= 0.396D-01 ANGLE= 63.8 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9947659 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.9255527 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5398407 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13594060 ------- UO2.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14200E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74434E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5303276E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5303276E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6133486E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6133486E-02 :DEN : DENSITY INTEGRALS = -20904.36948533 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.81746 -2.81746 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50094 -2.81746 -0.68348 v5,v5c,v5x -3.50094 -2.81746 -0.68348 :VZERY:v0,v0c,v0x -0.80215 0.00000 -0.80215 v5,v5c,v5x -0.80215 0.00000 -0.80215 :VZERX:v0,v0c,v0x -0.80215 0.00000 -0.80215 v5,v5c,v5x -0.80215 0.00000 -0.80215 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4355 E(BOTTOM)= -2.954 E(TOP)= -1.917 LOCAL ORBITAL :E1_0001: E( 1)= -0.4340 E(BOTTOM)= -1.448 E(TOP)= 0.580 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4600 E(BOTTOM)= 0.460 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)= -0.6100 E(BOTTOM)= -1.116 E(TOP)= -0.104 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3889448 -0.6158120 -0.5521839 -0.5521839 -0.5521839 :EIG00006: -0.5175642 0.3209045 0.3209045 0.3209045 0.5547903 :EIG00011: 0.5547903 0.5547903 0.8976377 0.8976377 0.8976377 :EIG00016: 0.9376589 0.9659282 0.9659282 0.9659282 1.0223016 :EIG00021: 1.0526623 1.0526623 1.5837843 1.5837843 1.5837843 :EIG00026: 1.7845298 1.7845298 1.7845298 2.1722578 2.5082479 :EIG00031: 2.5082479 2.5603309 2.5603309 2.5603309 3.0400814 :EIG00036: 3.0400814 3.0400814 3.1621362 3.1621362 3.1621362 :EIG00041: 3.2605506 3.5549890 3.5549890 3.6843385 3.6843385 :EIG00046: 3.6843385 3.6962563 3.6962563 3.6962563 3.7006041 :EIG00051: 3.7006041 3.8404612 4.0059488 4.0184584 4.0184584 :EIG00056: 4.0184584 4.0856017 4.0856017 4.0856017 4.2810660 :EIG00061: 4.2810660 4.2810660 4.4292215 4.4292215 4.4292215 :EIG00066: 4.7272064 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04000000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3889448 -2.3889448 -1.0642353 -1.0642353 -0.6158120 -0.6158120 -0.5175674 -0.5175674 -0.3959652 -0.3959652 -0.3959652 -0.3959652 0.3189779 0.3189779 0.3189779 0.3189779 0.3240312 0.3240312 0.5472228 0.5472228 0.5572514 0.5572514 0.5572514 0.5572514 0.8715223 0.8715223 0.8900553 0.8900553 0.8900553 0.8900553 0.9541482 0.9541482 0.9694686 0.9694686 0.9694686 0.9694686 0.9818698 0.9818698 1.0223016 1.0223016 1.0509947 1.0509947 1.0509947 1.0509947 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.857427 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9873 5.2120 0.4871 2.1554 0.0000 0.0000 0.0000 0.1100 0.3935 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9236 -2.3659 4.8350 -0.6556 0.0344 -0.5146 0.0150 -0.4852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0636 0.4548 0.3770 0.4972 0.4527 0.4317 2.1404 0.8262 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.545590 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8598 4.6020 0.0601 0.0171 0.0000 0.0000 0.0000 0.0198 0.0569 0.0000 0.0000 0.0000 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: 1.8380 -0.5639 0.1364 -0.5251 0.0272 -0.6690 0.0088 -0.7496 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: 0.0218 0.5079 4.4656 0.4841 0.0328 0.5717 0.0084 0.6007 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.149391 :SUM : SUM OF EIGENVALUES = -3.187143990 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.85480382379 = 15.708054244 sum_i Sigma_oo(i)*n(i)/2= 15.1100532311 *n/2= 17.071034911 :EORB -0.530383248743 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.681626052 Ry :2S 001: 2S -1588.880445059 Ry :2PP001: 2P* -1531.611015882 Ry :2P 001: 2P -1250.124315455 Ry :3S 001: 3S -400.273798780 Ry :3PP001: 3P* -374.344750820 Ry :3P 001: 3P -309.483811466 Ry :3DD001: 3D* -268.616531432 Ry :3D 001: 3D -255.466705799 Ry :4S 001: 4S -101.203150365 Ry :4PP001: 4P* -89.539731817 Ry :4P 001: 4P -72.630291118 Ry :4DD001: 4D* -54.112250806 Ry :4D 001: 4D -51.004575055 Ry :5S 001: 5S -21.649042983 Ry :5PP001: 5P* -17.129755107 Ry :5P 001: 5P -13.129126865 Ry :4FF001: 4F* -26.676759245 Ry :4F 001: 4F -25.867200094 Ry :5DD001: 5D* -6.527554822 Ry :5D 001: 5D -5.933006804 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.375697515 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3510.223604 0.000000 7235096.364754 7238606.588358 :RTO002: 2 15.035313 0.000000 304.050421 319.085734 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.2024708 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8520635 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5455905 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14572 0.99865 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9947659 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.9255527 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5398407 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0570086 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0050543 :DIS : CHARGE DISTANCE ( 0.0570086 for atom 1 spin 1) 0.0223724 :BIG check (qbig,qrms,qtot) 0.190D-01 0.235D-01 0.224D-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 12.48914 DISTAN 0.170D+00 % :CHARG: CLM CHARGE TOTAL 14.60770 DISTAN 0.706D-01 % :REDuction and DMIX in Broyd: 1.0542 0.2000 :INFO : Dynamic rescale 0.199D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Bounds 0.747D-01 0.200D+00 0.242D+02 0.747D-01 :DIRM : MEMORY 8/8 RESCALE 1.995 RED 0.998 PRED 0.003 NEXT 0.004 :INFO : DMIXM and Projections 0.747D-01 0.414D-02 :DIRP : |BROYD|= 0.562D-02 |PRATT|= 0.175D-01 ANGLE= 5.2 DEGREES :DIRB : |BROYD|= 0.927D-02 |PRATT|= 0.398D-01 ANGLE= 23.8 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9959935 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.9243701 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5398182 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13584638 ------- UO2.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14212E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74463E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5305534E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5305534E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6133438E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6133438E-02 :DEN : DENSITY INTEGRALS = -20904.32528537 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.81829 -2.81829 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50186 -2.81829 -0.68356 v5,v5c,v5x -3.50186 -2.81829 -0.68356 :VZERY:v0,v0c,v0x -0.80227 0.00000 -0.80227 v5,v5c,v5x -0.80227 0.00000 -0.80227 :VZERX:v0,v0c,v0x -0.80227 0.00000 -0.80227 v5,v5c,v5x -0.80227 0.00000 -0.80227 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4360 E(BOTTOM)= -2.955 E(TOP)= -1.917 LOCAL ORBITAL :E1_0001: E( 1)= -0.4350 E(BOTTOM)= -1.448 E(TOP)= 0.578 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4600 E(BOTTOM)= 0.460 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)= -0.6100 E(BOTTOM)= -1.116 E(TOP)= -0.104 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3892073 -0.6155784 -0.5523171 -0.5523171 -0.5523171 :EIG00006: -0.5173177 0.3211149 0.3211149 0.3211149 0.5549499 :EIG00011: 0.5549499 0.5549499 0.8973140 0.8973140 0.8973140 :EIG00016: 0.9373281 0.9657012 0.9657012 0.9657012 1.0225253 :EIG00021: 1.0527434 1.0527434 1.5838613 1.5838613 1.5838613 :EIG00026: 1.7846956 1.7846956 1.7846956 2.1724318 2.5083805 :EIG00031: 2.5083805 2.5605322 2.5605322 2.5605322 3.0401803 :EIG00036: 3.0401803 3.0401803 3.1622396 3.1622396 3.1622396 :EIG00041: 3.2607017 3.5551095 3.5551095 3.6844739 3.6844739 :EIG00046: 3.6844739 3.6964180 3.6964180 3.6964180 3.7008607 :EIG00051: 3.7008607 3.8405812 4.0061095 4.0187040 4.0187040 :EIG00056: 4.0187040 4.0858038 4.0858038 4.0858038 4.2811980 :EIG00061: 4.2811980 4.2811980 4.4293106 4.4293106 4.4293106 :EIG00066: 4.7273392 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04000000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3892073 -2.3892073 -1.0644405 -1.0644405 -0.6155784 -0.6155784 -0.5173209 -0.5173209 -0.3960772 -0.3960772 -0.3960772 -0.3960772 0.3191871 0.3191871 0.3191871 0.3191871 0.3242435 0.3242435 0.5473985 0.5473985 0.5573998 0.5573998 0.5573998 0.5573998 0.8711907 0.8711907 0.8897490 0.8897490 0.8897490 0.8897490 0.9538235 0.9538235 0.9692292 0.9692292 0.9692292 0.9692292 0.9816415 0.9816415 1.0225253 1.0225253 1.0510753 1.0510753 1.0510753 1.0510753 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.859426 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9873 5.2123 0.4873 2.1569 0.0000 0.0000 0.0000 0.1101 0.3937 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9237 -2.3662 4.8355 -0.6557 0.0344 -0.5144 0.0150 -0.4850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0637 0.4546 0.3768 0.4974 0.4529 0.4320 2.1419 0.8259 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.545270 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8598 4.6017 0.0601 0.0171 0.0000 0.0000 0.0000 0.0198 0.0569 0.0000 0.0000 0.0000 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: 1.8380 -0.5637 0.1363 -0.5252 0.0272 -0.6692 0.0088 -0.7497 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: 0.0218 0.5080 4.4654 0.4843 0.0328 0.5717 0.0084 0.6009 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.150623 :SUM : SUM OF EIGENVALUES = -3.184638194 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.85480382379 = 15.708054244 sum_i Sigma_oo(i)*n(i)/2= 15.1100532311 *n/2= 17.071034911 :EORB -0.530383248743 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.682170286 Ry :2S 001: 2S -1588.881032300 Ry :2PP001: 2P* -1531.611593029 Ry :2P 001: 2P -1250.124902132 Ry :3S 001: 3S -400.274433102 Ry :3PP001: 3P* -374.345382517 Ry :3P 001: 3P -309.484445934 Ry :3DD001: 3D* -268.617162607 Ry :3D 001: 3D -255.467338540 Ry :4S 001: 4S -101.203767616 Ry :4PP001: 4P* -89.540348972 Ry :4P 001: 4P -72.630903778 Ry :4DD001: 4D* -54.112864268 Ry :4D 001: 4D -51.005187432 Ry :5S 001: 5S -21.649625252 Ry :5PP001: 5P* -17.130330867 Ry :5P 001: 5P -13.129683156 Ry :4FF001: 4F* -26.677377935 Ry :4F 001: 4F -25.867818120 Ry :5DD001: 5D* -6.528079591 Ry :5D 001: 5D -5.933521870 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.375492661 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3510.468312 0.000000 7235096.379746 7238606.848059 :RTO002: 2 15.035139 0.000000 304.050474 319.085613 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.2023564 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8540647 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5452704 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14696 0.99864 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9959935 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.9243701 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5398182 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0545243 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0048145 :DIS : CHARGE DISTANCE ( 0.0545243 for atom 1 spin 1) 0.0213844 :BIG check (qbig,qrms,qtot) 0.182D-01 0.224D-01 0.214D-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 12.49635 DISTAN 0.162D+00 % :CHARG: CLM CHARGE TOTAL 14.60769 DISTAN 0.675D-01 % :REDuction and DMIX in Broyd: 1.0561 0.2000 :INFO : Dynamic rescale 0.202D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Bounds 0.782D-01 0.200D+00 0.158D+01 0.782D-01 :DIRM : MEMORY 8/8 RESCALE 2.022 RED 0.956 PRED 0.004 NEXT 0.063 :INFO : DMIXM and Projections 0.782D-01 0.632D-01 :DIRP : |BROYD|= 0.113D+00 |PRATT|= 0.177D-01 ANGLE= 5.6 DEGREES :DIRB : |BROYD|= 0.194D+00 |PRATT|= 0.399D-01 ANGLE= 23.0 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0216888 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8990705 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5396204 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13491082 ------- UO2.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14447E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75053E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5348807E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5348807E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6127740E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6127740E-02 :DEN : DENSITY INTEGRALS = -20903.36658998 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.83515 -2.83515 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52048 -2.83515 -0.68533 v5,v5c,v5x -3.52048 -2.83515 -0.68533 :VZERY:v0,v0c,v0x -0.80468 0.00000 -0.80468 v5,v5c,v5x -0.80468 0.00000 -0.80468 :VZERX:v0,v0c,v0x -0.80468 0.00000 -0.80468 v5,v5c,v5x -0.80468 0.00000 -0.80468 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4415 E(BOTTOM)= -2.959 E(TOP)= -1.924 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6040 E(BOTTOM)= -1.110 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3950618 -0.6107285 -0.5554170 -0.5554170 -0.5554170 :EIG00006: -0.5121915 0.3254449 0.3254449 0.3254449 0.5581512 :EIG00011: 0.5581512 0.5581512 0.8901906 0.8901906 0.8901906 :EIG00016: 0.9300708 0.9607035 0.9607035 0.9607035 1.0270773 :EIG00021: 1.0542376 1.0542376 1.5852915 1.5852915 1.5852915 :EIG00026: 1.7880934 1.7880934 1.7880934 2.1758791 2.5110136 :EIG00031: 2.5110136 2.5646461 2.5646461 2.5646461 3.0421498 :EIG00036: 3.0421498 3.0421498 3.1647696 3.1647696 3.1647696 :EIG00041: 3.2641174 3.5574339 3.5574339 3.6871393 3.6871393 :EIG00046: 3.6871393 3.6996873 3.6996873 3.6996873 3.7061752 :EIG00051: 3.7061752 3.8429010 4.0092414 4.0238028 4.0238028 :EIG00056: 4.0238028 4.0899133 4.0899133 4.0899133 4.2843606 :EIG00061: 4.2843606 4.2843606 4.4319669 4.4319669 4.4319669 :EIG00066: 4.7308365 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3950618 -2.3950618 -1.0689064 -1.0689064 -0.6107285 -0.6107285 -0.5121948 -0.5121948 -0.3986787 -0.3986787 -0.3986787 -0.3986787 0.3234911 0.3234911 0.3234911 0.3234911 0.3286141 0.3286141 0.5509648 0.5509648 0.5603542 0.5603542 0.5603542 0.5603542 0.8639208 0.8639208 0.8830185 0.8830185 0.8830185 0.8830185 0.9466790 0.9466790 0.9639654 0.9639654 0.9639654 0.9639654 0.9765955 0.9765955 1.0270773 1.0270773 1.0525575 1.0525575 1.0525575 1.0525575 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.902408 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9880 5.2167 0.4918 2.1903 0.0000 0.0000 0.0000 0.1111 0.3971 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9242 -2.3721 4.8446 -0.6584 0.0346 -0.5102 0.0151 -0.4810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0638 0.4582 0.3721 0.5011 0.4572 0.4359 2.1752 0.8205 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.538098 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8594 4.5952 0.0599 0.0171 0.0000 0.0000 0.0000 0.0198 0.0568 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8375 -0.5587 0.1342 -0.5282 0.0271 -0.6712 0.0087 -0.7517 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: 0.0218 0.5113 4.4610 0.4881 0.0327 0.5719 0.0083 0.6014 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.177914 :SUM : SUM OF EIGENVALUES = -3.134719632 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.85480382379 = 15.708054244 sum_i Sigma_oo(i)*n(i)/2= 15.1100532311 *n/2= 17.071034911 :EORB -0.530383248743 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.694005341 Ry :2S 001: 2S -1588.893739292 Ry :2PP001: 2P* -1531.624094669 Ry :2P 001: 2P -1250.137597444 Ry :3S 001: 3S -400.288080381 Ry :3PP001: 3P* -374.358979487 Ry :3P 001: 3P -309.498091683 Ry :3DD001: 3D* -268.630750038 Ry :3D 001: 3D -255.480956129 Ry :4S 001: 4S -101.217007034 Ry :4PP001: 4P* -89.553587361 Ry :4P 001: 4P -72.644047685 Ry :4DD001: 4D* -54.126026430 Ry :4D 001: 4D -51.018327125 Ry :5S 001: 5S -21.662189225 Ry :5PP001: 5P* -17.142763893 Ry :5P 001: 5P -13.141722320 Ry :4FF001: 4F* -26.690651055 Ry :4F 001: 4F -25.881077228 Ry :5DD001: 5D* -6.539466590 Ry :5D 001: 5D -5.944707437 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.371480284 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3515.930548 0.000000 7235096.702011 7238612.632560 :RTO002: 2 15.030917 0.000000 304.052590 319.083507 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.2009809 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8970798 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5380981 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.17426 0.99839 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0216888 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8990705 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5396204 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019396 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015081 :DIS : CHARGE DISTANCE ( 0.0019396 for atom 1 spin 1) 0.0016519 :BIG check (qbig,qrms,qtot) 0.647D-03 0.118D-02 0.165D-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 12.63656 DISTAN 0.232D-01 % :CHARG: CLM CHARGE TOTAL 14.60736 DISTAN 0.344D-02 % :REDuction and DMIX in Broyd: 1.0967 0.2000 :INFO : Dynamic rescale 0.186D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Bounds 0.156D+00 0.200D+00 0.130D+00 0.130D+00 :DIRM : MEMORY 8/8 RESCALE 1.864 RED 0.076 PRED 0.063 NEXT 0.768 :INFO : DMIXM and Projections 0.130D+00 0.768D+00 :DIRP : |BROYD|= 0.965D-02 |PRATT|= 0.394D-02 ANGLE= 13.3 DEGREES :DIRB : |BROYD|= 0.126D-01 |PRATT|= 0.497D-02 ANGLE= 28.5 DEGREES MSEC1 MIXING SCHEME WITH 0.130 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0235032 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8978681 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5393143 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.11378442 ------- UO2.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14482E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75099E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5350464E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5350464E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6128085E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6128085E-02 :DEN : DENSITY INTEGRALS = -20903.34767472 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.83652 -2.83652 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52180 -2.83652 -0.68528 v5,v5c,v5x -3.52180 -2.83652 -0.68528 :VZERY:v0,v0c,v0x -0.80484 0.00000 -0.80484 v5,v5c,v5x -0.80484 0.00000 -0.80484 :VZERX:v0,v0c,v0x -0.80484 0.00000 -0.80484 v5,v5c,v5x -0.80484 0.00000 -0.80484 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4420 E(BOTTOM)= -2.959 E(TOP)= -1.925 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6040 E(BOTTOM)= -1.110 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3950852 -0.6104016 -0.5553220 -0.5553220 -0.5553220 :EIG00006: -0.5118624 0.3257711 0.3257711 0.3257711 0.5584260 :EIG00011: 0.5584260 0.5584260 0.8901098 0.8901098 0.8901098 :EIG00016: 0.9299766 0.9606879 0.9606879 0.9606879 1.0275184 :EIG00021: 1.0545154 1.0545154 1.5855319 1.5855319 1.5855319 :EIG00026: 1.7884609 1.7884609 1.7884609 2.1763444 2.5113151 :EIG00031: 2.5113151 2.5650026 2.5650026 2.5650026 3.0424308 :EIG00036: 3.0424308 3.0424308 3.1650630 3.1650630 3.1650630 :EIG00041: 3.2644150 3.5577975 3.5577975 3.6874546 3.6874546 :EIG00046: 3.6874546 3.7000059 3.7000059 3.7000059 3.7065676 :EIG00051: 3.7065676 3.8432112 4.0096994 4.0242632 4.0242632 :EIG00056: 4.0242632 4.0902969 4.0902969 4.0902969 4.2846810 :EIG00061: 4.2846810 4.2846810 4.4323678 4.4323678 4.4323678 :EIG00066: 4.7311577 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3950852 -2.3950852 -1.0688695 -1.0688695 -0.6104016 -0.6104016 -0.5118657 -0.5118657 -0.3985636 -0.3985636 -0.3985635 -0.3985635 0.3238168 0.3238168 0.3238168 0.3238168 0.3289413 0.3289413 0.5512509 0.5512509 0.5606212 0.5606212 0.5606212 0.5606212 0.8638320 0.8638320 0.8829490 0.8829490 0.8829490 0.8829490 0.9465913 0.9465913 0.9639422 0.9639422 0.9639422 0.9639422 0.9765811 0.9765811 1.0275184 1.0275184 1.0528348 1.0528348 1.0528348 1.0528348 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.888548 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9881 5.2169 0.4919 2.1761 0.0000 0.0000 0.0000 0.1110 0.3972 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9242 -2.3721 4.8449 -0.6583 0.0346 -0.5099 0.0151 -0.4807 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0638 0.4590 0.3720 0.5015 0.4573 0.4362 2.1610 0.8206 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.538744 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8594 4.5960 0.0598 0.0171 0.0000 0.0000 0.0000 0.0197 0.0567 0.0000 0.0000 0.0000 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: 1.8375 -0.5583 0.1341 -0.5281 0.0271 -0.6711 0.0087 -0.7515 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: 0.0218 0.5122 4.4618 0.4884 0.0327 0.5716 0.0083 0.6011 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.163670 :SUM : SUM OF EIGENVALUES = -3.140498996 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.9399459619 = 15.7541711532 sum_i Sigma_oo(i)*n(i)/2= 15.2134050903 *n/2= 17.1684051942 :EORB -0.531282000905 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.694261403 Ry :2S 001: 2S -1588.894037993 Ry :2PP001: 2P* -1531.624383514 Ry :2P 001: 2P -1250.137895702 Ry :3S 001: 3S -400.288430417 Ry :3PP001: 3P* -374.359326252 Ry :3P 001: 3P -309.498442898 Ry :3DD001: 3D* -268.631095928 Ry :3D 001: 3D -255.481303996 Ry :4S 001: 4S -101.217359461 Ry :4PP001: 4P* -89.553939515 Ry :4P 001: 4P -72.644398915 Ry :4DD001: 4D* -54.126377977 Ry :4D 001: 4D -51.018678592 Ry :5S 001: 5S -21.662525153 Ry :5PP001: 5P* -17.143092995 Ry :5P 001: 5P -13.142031066 Ry :4FF001: 4F* -26.691006877 Ry :4F 001: 4F -25.881432886 Ry :5DD001: 5D* -6.539743263 Ry :5D 001: 5D -5.944974231 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.371185027 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3516.154992 0.000000 7235096.698518 7238612.853510 :RTO002: 2 15.031281 0.000000 304.052422 319.083703 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1993069 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8832220 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5387439 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16002 0.99852 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0235032 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8978681 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5393143 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0115930 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011686 :DIS : CHARGE DISTANCE ( 0.0115930 for atom 1 spin 1) 0.0046434 :BIG check (qbig,qrms,qtot) 0.386D-02 0.478D-02 0.464D-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 12.65074 DISTAN 0.490D-01 % :CHARG: CLM CHARGE TOTAL 14.60734 DISTAN 0.146D-01 % :REDuction and DMIX in Broyd: 1.0905 0.2000 :INFO : Dynamic rescale 0.183D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Bounds 0.651D-01 0.200D+00 0.482D+00 0.651D-01 :DIRM : MEMORY 8/8 RESCALE 1.826 RED 3.108 PRED 0.768 NEXT 0.207 :INFO : DMIXM and Projections 0.651D-01 0.207D+00 :DIRP : |BROYD|= 0.776D-01 |PRATT|= 0.408D-02 ANGLE= 171.5 DEGREES :DIRB : |BROYD|= 0.125D+00 |PRATT|= 0.762D-02 ANGLE= 156.3 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0055238 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.9135932 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5404415 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12609749 ------- UO2.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14258E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74672E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5325918E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5325918E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6130401E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6130401E-02 :DEN : DENSITY INTEGRALS = -20903.86258045 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82420 -2.82420 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50881 -2.82420 -0.68461 v5,v5c,v5x -3.50881 -2.82420 -0.68461 :VZERY:v0,v0c,v0x -0.80320 0.00000 -0.80320 v5,v5c,v5x -0.80320 0.00000 -0.80320 :VZERX:v0,v0c,v0x -0.80320 0.00000 -0.80320 v5,v5c,v5x -0.80320 0.00000 -0.80320 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4390 E(BOTTOM)= -2.957 E(TOP)= -1.921 LOCAL ORBITAL :E1_0001: E( 1)= -0.4370 E(BOTTOM)= -1.450 E(TOP)= 0.576 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6080 E(BOTTOM)= -1.114 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3922883 -0.6137263 -0.5541970 -0.5541970 -0.5541970 :EIG00006: -0.5153221 0.3226869 0.3226869 0.3226869 0.5560459 :EIG00011: 0.5560459 0.5560459 0.8937021 0.8937021 0.8937021 :EIG00016: 0.9336774 0.9630787 0.9630787 0.9630787 1.0239524 :EIG00021: 1.0529024 1.0529024 1.5840789 1.5840789 1.5840789 :EIG00026: 1.7856919 1.7856919 1.7856919 2.1732220 2.5090930 :EIG00031: 2.5090930 2.5619103 2.5619103 2.5619103 3.0406246 :EIG00036: 3.0406246 3.0406246 3.1631619 3.1631619 3.1631619 :EIG00041: 3.2620474 3.5555154 3.5555154 3.6851711 3.6851711 :EIG00046: 3.6851711 3.6974316 3.6974316 3.6974316 3.7028008 :EIG00051: 3.7028008 3.8411141 4.0067462 4.0204155 4.0204155 :EIG00056: 4.0204155 4.0871166 4.0871166 4.0871166 4.2824049 :EIG00061: 4.2824049 4.2824049 4.4303086 4.4303086 4.4303086 :EIG00066: 4.7288721 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04300000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3922883 -2.3922883 -1.0669189 -1.0669189 -0.6137263 -0.6137263 -0.5153254 -0.5153254 -0.3977370 -0.3977370 -0.3977370 -0.3977370 0.3207466 0.3207466 0.3207466 0.3207466 0.3258353 0.3258353 0.5486626 0.5486626 0.5583831 0.5583831 0.5583831 0.5583831 0.8675275 0.8675275 0.8863270 0.8863270 0.8863270 0.8863270 0.9502120 0.9502120 0.9664778 0.9664778 0.9664778 0.9664778 0.9789850 0.9789850 1.0239524 1.0239524 1.0512292 1.0512292 1.0512292 1.0512292 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.865901 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9877 5.2143 0.4895 2.1588 0.0000 0.0000 0.0000 0.1106 0.3954 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9239 -2.3693 4.8396 -0.6574 0.0345 -0.5129 0.0150 -0.4835 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0637 0.4564 0.3747 0.4988 0.4550 0.4334 2.1437 0.8232 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.542401 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8596 4.5992 0.0599 0.0171 0.0000 0.0000 0.0000 0.0197 0.0568 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8377 -0.5617 0.1354 -0.5270 0.0272 -0.6706 0.0088 -0.7511 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: 0.0218 0.5097 4.4639 0.4856 0.0327 0.5710 0.0083 0.6003 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.150331 :SUM : SUM OF EIGENVALUES = -3.182219900 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.9399459619 = 15.7541711532 sum_i Sigma_oo(i)*n(i)/2= 15.2134050903 *n/2= 17.1684051942 :EORB -0.531282000905 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.687721924 Ry :2S 001: 2S -1588.886971393 Ry :2PP001: 2P* -1531.617440162 Ry :2P 001: 2P -1250.130835802 Ry :3S 001: 3S -400.280796844 Ry :3PP001: 3P* -374.351723121 Ry :3P 001: 3P -309.490810059 Ry :3DD001: 3D* -268.623498717 Ry :3D 001: 3D -255.473688545 Ry :4S 001: 4S -101.209969530 Ry :4PP001: 4P* -89.546550168 Ry :4P 001: 4P -72.637066095 Ry :4DD001: 4D* -54.119034053 Ry :4D 001: 4D -51.011348067 Ry :5S 001: 5S -21.655557897 Ry :5PP001: 5P* -17.136210661 Ry :5P 001: 5P -13.135403435 Ry :4FF001: 4F* -26.683596294 Ry :4F 001: 4F -25.874030725 Ry :5DD001: 5D* -6.533528049 Ry :5D 001: 5D -5.938886183 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.373970260 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3512.893895 0.000000 7235096.464154 7238609.358049 :RTO002: 2 15.032448 0.000000 304.051885 319.084333 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.2013158 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8605532 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5424013 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14667 0.99864 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0055238 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.9135932 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5404415 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0412163 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0023140 :DIS : CHARGE DISTANCE ( 0.0412163 for atom 1 spin 1) 0.0152814 :BIG check (qbig,qrms,qtot) 0.137D-01 0.169D-01 0.153D-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 12.53936 DISTAN 0.140D+00 % :CHARG: CLM CHARGE TOTAL 14.60755 DISTAN 0.512D-01 % :REDuction and DMIX in Broyd: 1.0668 0.2000 :INFO : Dynamic rescale 0.181D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Bounds 0.325D-01 0.200D+00 0.317D+01 0.325D-01 :DIRM : MEMORY 8/8 RESCALE 1.814 RED 3.327 PRED 0.207 NEXT 0.032 :INFO : DMIXM and Projections 0.325D-01 0.315D-01 :DIRP : |BROYD|= 0.804D-01 |PRATT|= 0.573D-02 ANGLE= 5.4 DEGREES :DIRB : |BROYD|= 0.118D+00 |PRATT|= 0.127D-01 ANGLE= 28.0 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0229784 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8998156 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5386030 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13591196 ------- UO2.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14521E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75097E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5345529E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5345529E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6129860E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6129860E-02 :DEN : DENSITY INTEGRALS = -20903.48267125 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.83660 -2.83660 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52141 -2.83660 -0.68481 v5,v5c,v5x -3.52141 -2.83660 -0.68481 :VZERY:v0,v0c,v0x -0.80475 0.00000 -0.80475 v5,v5c,v5x -0.80475 0.00000 -0.80475 :VZERX:v0,v0c,v0x -0.80475 0.00000 -0.80475 v5,v5c,v5x -0.80475 0.00000 -0.80475 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4405 E(BOTTOM)= -2.958 E(TOP)= -1.923 LOCAL ORBITAL :E1_0001: E( 1)= -0.4380 E(BOTTOM)= -1.450 E(TOP)= 0.574 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6040 E(BOTTOM)= -1.110 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3940140 -0.6105320 -0.5544915 -0.5544915 -0.5544915 :EIG00006: -0.5120399 0.3257389 0.3257389 0.3257389 0.5584937 :EIG00011: 0.5584937 0.5584937 0.8912915 0.8912915 0.8912915 :EIG00016: 0.9311572 0.9616132 0.9616132 0.9616132 1.0277184 :EIG00021: 1.0549060 1.0549060 1.5858483 1.5858483 1.5858483 :EIG00026: 1.7887112 1.7887112 1.7887112 2.1768129 2.5115441 :EIG00031: 2.5115441 2.5650824 2.5650824 2.5650824 3.0427531 :EIG00036: 3.0427531 3.0427531 3.1653940 3.1653940 3.1653940 :EIG00041: 3.2645598 3.5582357 3.5582357 3.6877114 3.6877114 :EIG00046: 3.6877114 3.7001563 3.7001563 3.7001563 3.7065053 :EIG00051: 3.7065053 3.8435153 4.0102113 4.0244219 4.0244219 :EIG00056: 4.0244219 4.0904427 4.0904427 4.0904427 4.2849592 :EIG00061: 4.2849592 4.2849592 4.4330333 4.4330333 4.4330333 :EIG00066: 4.7314365 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04500000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3940140 -2.3940140 -1.0679152 -1.0679152 -0.6105320 -0.6105320 -0.5120432 -0.5120432 -0.3977789 -0.3977789 -0.3977789 -0.3977789 0.3237881 0.3237881 0.3237881 0.3237881 0.3289034 0.3289034 0.5512746 0.5512746 0.5607183 0.5607183 0.5607183 0.5607183 0.8650270 0.8650270 0.8840839 0.8840839 0.8840839 0.8840839 0.9477624 0.9477624 0.9648984 0.9648984 0.9648984 0.9648984 0.9775178 0.9775178 1.0277184 1.0277184 1.0532264 1.0532264 1.0532264 1.0532264 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.882229 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9880 5.2165 0.4912 2.1710 0.0000 0.0000 0.0000 0.1109 0.3967 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9242 -2.3711 4.8440 -0.6575 0.0346 -0.5100 0.0151 -0.4807 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0638 0.4590 0.3725 0.5015 0.4566 0.4362 2.1559 0.8216 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.539849 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8594 4.5970 0.0598 0.0171 0.0000 0.0000 0.0000 0.0197 0.0567 0.0000 0.0000 0.0000 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: 1.8376 -0.5585 0.1344 -0.5272 0.0271 -0.6704 0.0087 -0.7508 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: 0.0218 0.5123 4.4626 0.4884 0.0326 0.5719 0.0083 0.6014 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.158882 :SUM : SUM OF EIGENVALUES = -3.136168578 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.9399459619 = 15.7541711532 sum_i Sigma_oo(i)*n(i)/2= 15.2134050903 *n/2= 17.1684051942 :EORB -0.531282000905 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.692712540 Ry :2S 001: 2S -1588.892413573 Ry :2PP001: 2P* -1531.622777459 Ry :2P 001: 2P -1250.136272571 Ry :3S 001: 3S -400.286728067 Ry :3PP001: 3P* -374.357627627 Ry :3P 001: 3P -309.496741710 Ry :3DD001: 3D* -268.629397723 Ry :3D 001: 3D -255.479603565 Ry :4S 001: 4S -101.215710202 Ry :4PP001: 4P* -89.552290197 Ry :4P 001: 4P -72.642760682 Ry :4DD001: 4D* -54.124737759 Ry :4D 001: 4D -51.017041122 Ry :5S 001: 5S -21.660936639 Ry :5PP001: 5P* -17.141512174 Ry :5P 001: 5P -13.140473895 Ry :4FF001: 4F* -26.689355972 Ry :4F 001: 4F -25.879783581 Ry :5DD001: 5D* -6.538231416 Ry :5D 001: 5D -5.943476526 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.371226542 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3515.667207 0.000000 7235096.680040 7238612.347247 :RTO002: 2 15.032593 0.000000 304.051627 319.084220 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1986262 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8769004 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5398494 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15523 0.99856 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0229784 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8998156 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5386030 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0180860 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015327 :DIS : CHARGE DISTANCE ( 0.0180860 for atom 1 spin 1) 0.0070504 :BIG check (qbig,qrms,qtot) 0.603D-02 0.744D-02 0.705D-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 12.65804 DISTAN 0.566D-01 % :CHARG: CLM CHARGE TOTAL 14.60736 DISTAN 0.225D-01 % :REDuction and DMIX in Broyd: 1.0852 0.2000 :INFO : Dynamic rescale 0.181D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Bounds 0.651D-01 0.200D+00 0.143D+01 0.651D-01 :DIRM : MEMORY 8/8 RESCALE 1.808 RED 0.433 PRED 0.032 NEXT 0.070 :INFO : DMIXM and Projections 0.651D-01 0.702D-01 :DIRP : |BROYD|= 0.314D-02 |PRATT|= 0.468D-02 ANGLE= 167.5 DEGREES :DIRB : |BROYD|= 0.589D-02 |PRATT|= 0.110D-01 ANGLE= 149.5 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0221751 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.9005943 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5386153 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13003973 ------- UO2.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14514E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75080E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5343170E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5343170E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6129781E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6129781E-02 :DEN : DENSITY INTEGRALS = -20903.51213325 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.83613 -2.83613 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52088 -2.83613 -0.68475 v5,v5c,v5x -3.52088 -2.83613 -0.68475 :VZERY:v0,v0c,v0x -0.80468 0.00000 -0.80468 v5,v5c,v5x -0.80468 0.00000 -0.80468 :VZERX:v0,v0c,v0x -0.80468 0.00000 -0.80468 v5,v5c,v5x -0.80468 0.00000 -0.80468 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4405 E(BOTTOM)= -2.958 E(TOP)= -1.923 LOCAL ORBITAL :E1_0001: E( 1)= -0.4380 E(BOTTOM)= -1.450 E(TOP)= 0.574 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6040 E(BOTTOM)= -1.110 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3938345 -0.6106563 -0.5543952 -0.5543952 -0.5543952 :EIG00006: -0.5121696 0.3256251 0.3256251 0.3256251 0.5584172 :EIG00011: 0.5584172 0.5584172 0.8915102 0.8915102 0.8915102 :EIG00016: 0.9313811 0.9617722 0.9617722 0.9617722 1.0275929 :EIG00021: 1.0548626 1.0548626 1.5858208 1.5858208 1.5858208 :EIG00026: 1.7886158 1.7886158 1.7886158 2.1767241 2.5114680 :EIG00031: 2.5114680 2.5649654 2.5649654 2.5649654 3.0427054 :EIG00036: 3.0427054 3.0427054 3.1653361 3.1653361 3.1653361 :EIG00041: 3.2644801 3.5581699 3.5581699 3.6876328 3.6876328 :EIG00046: 3.6876328 3.7000644 3.7000644 3.7000644 3.7063542 :EIG00051: 3.7063542 3.8434492 4.0101279 4.0242801 4.0242801 :EIG00056: 4.0242801 4.0903230 4.0903230 4.0903230 4.2848826 :EIG00061: 4.2848826 4.2848826 4.4329948 4.4329948 4.4329948 :EIG00066: 4.7313600 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04500000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3938345 -2.3938345 -1.0677768 -1.0677768 -0.6106563 -0.6106563 -0.5121729 -0.5121729 -0.3976972 -0.3976972 -0.3976972 -0.3976972 0.3236749 0.3236749 0.3236749 0.3236749 0.3287885 0.3287885 0.5511879 0.5511879 0.5606488 0.5606488 0.5606488 0.5606488 0.8652509 0.8652509 0.8842920 0.8842920 0.8842920 0.8842920 0.9479823 0.9479823 0.9650645 0.9650645 0.9650645 0.9650645 0.9776774 0.9776774 1.0275929 1.0275929 1.0531834 1.0531834 1.0531834 1.0531834 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.880945 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9880 5.2163 0.4911 2.1699 0.0000 0.0000 0.0000 0.1108 0.3967 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9242 -2.3709 4.8437 -0.6574 0.0345 -0.5101 0.0151 -0.4808 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0638 0.4592 0.3726 0.5014 0.4565 0.4361 2.1548 0.8218 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.540009 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8594 4.5972 0.0598 0.0171 0.0000 0.0000 0.0000 0.0197 0.0567 0.0000 0.0000 0.0000 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: 1.8376 -0.5586 0.1344 -0.5271 0.0271 -0.6703 0.0087 -0.7508 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: 0.0218 0.5122 4.4627 0.4883 0.0326 0.5719 0.0083 0.6014 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.158032 :SUM : SUM OF EIGENVALUES = -3.137327986 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.9399459619 = 15.7541711532 sum_i Sigma_oo(i)*n(i)/2= 15.2134050903 *n/2= 17.1684051942 :EORB -0.531282000905 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.692376378 Ry :2S 001: 2S -1588.892042588 Ry :2PP001: 2P* -1531.622414588 Ry :2P 001: 2P -1250.135902039 Ry :3S 001: 3S -400.286318490 Ry :3PP001: 3P* -374.357220354 Ry :3P 001: 3P -309.496331696 Ry :3DD001: 3D* -268.628990889 Ry :3D 001: 3D -255.479195367 Ry :4S 001: 4S -101.215308785 Ry :4PP001: 4P* -89.551888916 Ry :4P 001: 4P -72.642362217 Ry :4DD001: 4D* -54.124338768 Ry :4D 001: 4D -51.016642783 Ry :5S 001: 5S -21.660555794 Ry :5PP001: 5P* -17.141135357 Ry :5P 001: 5P -13.140109058 Ry :4FF001: 4F* -26.688953037 Ry :4F 001: 4F -25.879381049 Ry :5DD001: 5D* -6.537886276 Ry :5D 001: 5D -5.943137396 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.371279851 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3515.502221 0.000000 7235096.681568 7238612.183789 :RTO002: 2 15.032571 0.000000 304.051534 319.084105 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1987414 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8756150 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5400089 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15437 0.99857 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0221751 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.9005943 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5386153 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0196812 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015646 :DIS : CHARGE DISTANCE ( 0.0196812 for atom 1 spin 1) 0.0076035 :BIG check (qbig,qrms,qtot) 0.656D-02 0.809D-02 0.760D-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 12.65376 DISTAN 0.611D-01 % :CHARG: CLM CHARGE TOTAL 14.60737 DISTAN 0.244D-01 % :REDuction and DMIX in Broyd: 1.0840 0.2000 :INFO : Dynamic rescale 0.180D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Bounds 0.600D-01 0.200D+00 0.225D+01 0.600D-01 :DIRM : MEMORY 8/8 RESCALE 1.803 RED 1.085 PRED 0.070 NEXT 0.044 :INFO : DMIXM and Projections 0.600D-01 0.445D-01 :DIRP : |BROYD|= 0.193D-01 |PRATT|= 0.463D-02 ANGLE= 7.5 DEGREES :DIRB : |BROYD|= 0.287D-01 |PRATT|= 0.109D-01 ANGLE= 26.8 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0263265 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8972786 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5381975 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13068880 ------- UO2.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14582E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75184E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340630E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340630E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6127783E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6127783E-02 :DEN : DENSITY INTEGRALS = -20903.41906441 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.83941 -2.83941 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52416 -2.83941 -0.68474 v5,v5c,v5x -3.52416 -2.83941 -0.68474 :VZERY:v0,v0c,v0x -0.80503 0.00000 -0.80503 v5,v5c,v5x -0.80503 0.00000 -0.80503 :VZERX:v0,v0c,v0x -0.80503 0.00000 -0.80503 v5,v5c,v5x -0.80503 0.00000 -0.80503 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4410 E(BOTTOM)= -2.958 E(TOP)= -1.924 LOCAL ORBITAL :E1_0001: E( 1)= -0.4380 E(BOTTOM)= -1.450 E(TOP)= 0.574 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6030 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3942599 -0.6097373 -0.5544644 -0.5544644 -0.5544644 :EIG00006: -0.5112118 0.3264763 0.3264763 0.3264763 0.5591278 :EIG00011: 0.5591278 0.5591278 0.8909129 0.8909129 0.8909129 :EIG00016: 0.9307608 0.9614435 0.9614435 0.9614435 1.0285907 :EIG00021: 1.0553598 1.0553598 1.5863434 1.5863434 1.5863434 :EIG00026: 1.7893926 1.7893926 1.7893926 2.1776991 2.5120898 :EIG00031: 2.5120898 2.5657890 2.5657890 2.5657890 3.0432821 :EIG00036: 3.0432821 3.0432821 3.1658968 3.1658968 3.1658968 :EIG00041: 3.2651683 3.5588610 3.5588610 3.6882670 3.6882670 :EIG00046: 3.6882670 3.7007754 3.7007754 3.7007754 3.7073234 :EIG00051: 3.7073234 3.8440615 4.0110454 4.0253217 4.0253217 :EIG00056: 4.0253217 4.0911678 4.0911678 4.0911678 4.2855231 :EIG00061: 4.2855231 4.2855231 4.4337194 4.4337194 4.4337194 :EIG00066: 4.7320039 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04500000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3942599 -2.3942599 -1.0680243 -1.0680243 -0.6097373 -0.6097373 -0.5112151 -0.5112151 -0.3977041 -0.3977041 -0.3977041 -0.3977041 0.3245229 0.3245229 0.3245229 0.3245229 0.3296450 0.3296450 0.5519460 0.5519460 0.5613271 0.5613271 0.5613271 0.5613271 0.8646319 0.8646319 0.8837434 0.8837434 0.8837434 0.8837434 0.9473788 0.9473788 0.9647037 0.9647037 0.9647037 0.9647037 0.9773425 0.9773425 1.0285907 1.0285907 1.0536793 1.0536793 1.0536793 1.0536793 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.885278 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9881 5.2169 0.4916 2.1731 0.0000 0.0000 0.0000 0.1110 0.3971 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9242 -2.3713 4.8448 -0.6575 0.0346 -0.5093 0.0151 -0.4800 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0638 0.4597 0.3721 0.5022 0.4571 0.4369 2.1579 0.8214 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.539033 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8594 4.5963 0.0597 0.0171 0.0000 0.0000 0.0000 0.0197 0.0567 0.0000 0.0000 0.0000 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: 1.8376 -0.5577 0.1342 -0.5272 0.0271 -0.6702 0.0087 -0.7507 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: 0.0218 0.5128 4.4621 0.4891 0.0326 0.5722 0.0083 0.6017 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.160137 :SUM : SUM OF EIGENVALUES = -3.124029487 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.9399459619 = 15.7541711532 sum_i Sigma_oo(i)*n(i)/2= 15.2134050903 *n/2= 17.1684051942 :EORB -0.531282000905 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.693780016 Ry :2S 001: 2S -1588.893500615 Ry :2PP001: 2P* -1531.623859541 Ry :2P 001: 2P -1250.137359395 Ry :3S 001: 3S -400.287828396 Ry :3PP001: 3P* -374.358729029 Ry :3P 001: 3P -309.497838310 Ry :3DD001: 3D* -268.630499247 Ry :3D 001: 3D -255.480704580 Ry :4S 001: 4S -101.216741070 Ry :4PP001: 4P* -89.553321778 Ry :4P 001: 4P -72.643783244 Ry :4DD001: 4D* -54.125762273 Ry :4D 001: 4D -51.018063385 Ry :5S 001: 5S -21.661898174 Ry :5PP001: 5P* -17.142459079 Ry :5P 001: 5P -13.141376034 Ry :4FF001: 4F* -26.690386543 Ry :4F 001: 4F -25.880812680 Ry :5DD001: 5D* -6.539061709 Ry :5D 001: 5D -5.944284599 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.370208745 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3516.218509 0.000000 7235096.813388 7238613.031897 :RTO002: 2 15.031730 0.000000 304.051348 319.083078 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1984656 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8799528 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5390327 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15648 0.99855 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0263265 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8972786 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5381975 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0137594 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007421 :DIS : CHARGE DISTANCE ( 0.0137594 for atom 1 spin 1) 0.0050812 :BIG check (qbig,qrms,qtot) 0.459D-02 0.563D-02 0.508D-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 12.68238 DISTAN 0.408D-01 % :CHARG: CLM CHARGE TOTAL 14.60732 DISTAN 0.170D-01 % :REDuction and DMIX in Broyd: 1.0888 0.2000 :INFO : Dynamic rescale 0.180D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Bounds 0.868D-01 0.200D+00 0.175D+01 0.868D-01 :DIRM : MEMORY 8/8 RESCALE 1.802 RED 0.691 PRED 0.044 NEXT 0.057 :INFO : DMIXM and Projections 0.868D-01 0.570D-01 :DIRP : |BROYD|= 0.282D-02 |PRATT|= 0.448D-02 ANGLE= 170.8 DEGREES :DIRB : |BROYD|= 0.447D-02 |PRATT|= 0.109D-01 ANGLE= 140.1 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0257404 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8977920 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5382338 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12930320 ------- UO2.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14574E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75170E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5338033E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5338033E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6127249E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6127249E-02 :DEN : DENSITY INTEGRALS = -20903.43461792 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.83903 -2.83903 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52375 -2.83903 -0.68472 v5,v5c,v5x -3.52375 -2.83903 -0.68472 :VZERY:v0,v0c,v0x -0.80498 0.00000 -0.80498 v5,v5c,v5x -0.80498 0.00000 -0.80498 :VZERX:v0,v0c,v0x -0.80498 0.00000 -0.80498 v5,v5c,v5x -0.80498 0.00000 -0.80498 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4410 E(BOTTOM)= -2.958 E(TOP)= -1.924 LOCAL ORBITAL :E1_0001: E( 1)= -0.4380 E(BOTTOM)= -1.450 E(TOP)= 0.574 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6040 E(BOTTOM)= -1.110 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3941856 -0.6098384 -0.5544412 -0.5544412 -0.5544412 :EIG00006: -0.5113156 0.3263797 0.3263797 0.3263797 0.5590540 :EIG00011: 0.5590540 0.5590540 0.8910112 0.8910112 0.8910112 :EIG00016: 0.9308617 0.9615072 0.9615072 0.9615072 1.0284788 :EIG00021: 1.0552986 1.0552986 1.5862945 1.5862945 1.5862945 :EIG00026: 1.7892999 1.7892999 1.7892999 2.1776064 2.5120119 :EIG00031: 2.5120119 2.5656862 2.5656862 2.5656862 3.0432199 :EIG00036: 3.0432199 3.0432199 3.1658272 3.1658272 3.1658272 :EIG00041: 3.2650956 3.5587815 3.5587815 3.6881858 3.6881858 :EIG00046: 3.6881858 3.7006887 3.7006887 3.7006887 3.7072019 :EIG00051: 3.7072019 3.8439894 4.0109536 4.0251977 4.0251977 :EIG00056: 4.0251977 4.0910612 4.0910612 4.0910612 4.2854419 :EIG00061: 4.2854419 4.2854419 4.4336494 4.4336494 4.4336494 :EIG00066: 4.7319207 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04500000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3941856 -2.3941856 -1.0679755 -1.0679755 -0.6098384 -0.6098384 -0.5113189 -0.5113189 -0.3976899 -0.3976899 -0.3976899 -0.3976899 0.3244266 0.3244266 0.3244266 0.3244266 0.3295478 0.3295478 0.5518664 0.5518664 0.5612573 0.5612573 0.5612573 0.5612573 0.8647332 0.8647332 0.8838356 0.8838356 0.8838356 0.8838356 0.9474775 0.9474775 0.9647716 0.9647716 0.9647716 0.9647716 0.9774063 0.9774063 1.0284788 1.0284788 1.0536184 1.0536184 1.0536184 1.0536184 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.884649 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9880 5.2168 0.4916 2.1726 0.0000 0.0000 0.0000 0.1109 0.3970 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9242 -2.3712 4.8447 -0.6574 0.0346 -0.5094 0.0151 -0.4801 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0638 0.4597 0.3722 0.5021 0.4570 0.4368 2.1575 0.8214 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.539116 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8594 4.5963 0.0597 0.0171 0.0000 0.0000 0.0000 0.0197 0.0567 0.0000 0.0000 0.0000 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: 1.8376 -0.5578 0.1342 -0.5272 0.0271 -0.6702 0.0087 -0.7507 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: 0.0218 0.5128 4.4621 0.4890 0.0326 0.5722 0.0083 0.6017 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.159777 :SUM : SUM OF EIGENVALUES = -3.125381508 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.9399459619 = 15.7541711532 sum_i Sigma_oo(i)*n(i)/2= 15.2134050903 *n/2= 17.1684051942 :EORB -0.531282000905 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.693593747 Ry :2S 001: 2S -1588.893288007 Ry :2PP001: 2P* -1531.623652857 Ry :2P 001: 2P -1250.137147102 Ry :3S 001: 3S -400.287589340 Ry :3PP001: 3P* -374.358491515 Ry :3P 001: 3P -309.497599150 Ry :3DD001: 3D* -268.630261905 Ry :3D 001: 3D -255.480466357 Ry :4S 001: 4S -101.216513210 Ry :4PP001: 4P* -89.553093971 Ry :4P 001: 4P -72.643558817 Ry :4DD001: 4D* -54.125537278 Ry :4D 001: 4D -51.017839246 Ry :5S 001: 5S -21.661694430 Ry :5PP001: 5P* -17.142258489 Ry :5P 001: 5P -13.141184609 Ry :4FF001: 4F* -26.690158472 Ry :4F 001: 4F -25.880585078 Ry :5DD001: 5D* -6.538883680 Ry :5D 001: 5D -5.944110645 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.370276572 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3516.119620 0.000000 7235096.805780 7238612.925401 :RTO002: 2 15.031684 0.000000 304.051366 319.083051 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1985692 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8793225 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5391158 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15612 0.99856 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0257404 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8977920 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5382338 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0146037 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007537 :DIS : CHARGE DISTANCE ( 0.0146037 for atom 1 spin 1) 0.0053704 :BIG check (qbig,qrms,qtot) 0.487D-02 0.598D-02 0.537D-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 12.67827 DISTAN 0.439D-01 % :CHARG: CLM CHARGE TOTAL 14.60733 DISTAN 0.180D-01 % :REDuction and DMIX in Broyd: 1.0881 0.2000 :INFO : Dynamic rescale 0.180D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Bounds 0.816D-01 0.200D+00 0.336D+01 0.816D-01 :DIRM : MEMORY 8/8 RESCALE 1.800 RED 1.064 PRED 0.057 NEXT 0.030 :INFO : DMIXM and Projections 0.816D-01 0.298D-01 :DIRP : |BROYD|= 0.286D-01 |PRATT|= 0.453D-02 ANGLE= 5.4 DEGREES :DIRB : |BROYD|= 0.466D-01 |PRATT|= 0.109D-01 ANGLE= 24.2 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0327112 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8920494 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376197 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12955796 ------- UO2.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14667E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75332E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5338005E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5338005E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6123832E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6123832E-02 :DEN : DENSITY INTEGRALS = -20903.25458688 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84381 -2.84381 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52870 -2.84381 -0.68489 v5,v5c,v5x -3.52870 -2.84381 -0.68489 :VZERY:v0,v0c,v0x -0.80558 0.00000 -0.80558 v5,v5c,v5x -0.80558 0.00000 -0.80558 :VZERX:v0,v0c,v0x -0.80558 0.00000 -0.80558 v5,v5c,v5x -0.80558 0.00000 -0.80558 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4420 E(BOTTOM)= -2.959 E(TOP)= -1.925 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3951811 -0.6086115 -0.5548142 -0.5548142 -0.5548142 :EIG00006: -0.5100457 0.3275301 0.3275301 0.3275301 0.5599323 :EIG00011: 0.5599323 0.5599323 0.8897152 0.8897152 0.8897152 :EIG00016: 0.9295150 0.9606450 0.9606450 0.9606450 1.0298904 :EIG00021: 1.0559362 1.0559362 1.5868499 1.5868499 1.5868499 :EIG00026: 1.7903887 1.7903887 1.7903887 2.1789301 2.5128686 :EIG00031: 2.5128686 2.5668586 2.5668586 2.5668586 3.0439282 :EIG00036: 3.0439282 3.0439282 3.1665689 3.1665689 3.1665689 :EIG00041: 3.2659839 3.5597051 3.5597051 3.6890691 3.6890691 :EIG00046: 3.6890691 3.7016714 3.7016714 3.7016714 3.7086226 :EIG00051: 3.7086226 3.8448032 4.0122014 4.0266964 4.0266964 :EIG00056: 4.0266964 4.0922868 4.0922868 4.0922868 4.2863251 :EIG00061: 4.2863251 4.2863251 4.4345365 4.4345365 4.4345365 :EIG00066: 4.7327909 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3951811 -2.3951811 -1.0686578 -1.0686578 -0.6086115 -0.6086115 -0.5100491 -0.5100491 -0.3979534 -0.3979534 -0.3979534 -0.3979534 0.3255721 0.3255721 0.3255721 0.3255721 0.3307059 0.3307059 0.5528213 0.5528213 0.5620830 0.5620830 0.5620830 0.5620830 0.8633967 0.8633967 0.8826168 0.8826168 0.8826168 0.8826168 0.9461626 0.9461626 0.9638585 0.9638585 0.9638585 0.9638585 0.9765387 0.9765387 1.0298904 1.0298904 1.0542532 1.0542532 1.0542532 1.0542532 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.892874 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9882 5.2178 0.4924 2.1789 0.0000 0.0000 0.0000 0.1111 0.3977 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9243 -2.3723 4.8466 -0.6577 0.0346 -0.5083 0.0151 -0.4790 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0638 0.4607 0.3712 0.5031 0.4578 0.4379 2.1637 0.8205 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537873 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5952 0.0597 0.0171 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8375 -0.5565 0.1338 -0.5275 0.0271 -0.6704 0.0087 -0.7509 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: 0.0218 0.5137 4.4615 0.4900 0.0326 0.5724 0.0083 0.6020 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.164590 :SUM : SUM OF EIGENVALUES = -3.109649524 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.9399459619 = 15.7541711532 sum_i Sigma_oo(i)*n(i)/2= 15.2134050903 *n/2= 17.1684051942 :EORB -0.531282000905 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.695836387 Ry :2S 001: 2S -1588.895696282 Ry :2PP001: 2P* -1531.626021005 Ry :2P 001: 2P -1250.139553250 Ry :3S 001: 3S -400.290203338 Ry :3PP001: 3P* -374.361093556 Ry :3P 001: 3P -309.500215923 Ry :3DD001: 3D* -268.632860313 Ry :3D 001: 3D -255.483072207 Ry :4S 001: 4S -101.219111790 Ry :4PP001: 4P* -89.555691764 Ry :4P 001: 4P -72.646152362 Ry :4DD001: 4D* -54.128132403 Ry :4D 001: 4D -51.020434024 Ry :5S 001: 5S -21.664237209 Ry :5PP001: 5P* -17.144772877 Ry :5P 001: 5P -13.143612345 Ry :4FF001: 4F* -26.692772660 Ry :4F 001: 4F -25.883198402 Ry :5DD001: 5D* -6.541161492 Ry :5D 001: 5D -5.946341960 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.369295997 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.338101 0.000000 7235096.806385 7238614.144486 :RTO002: 2 15.031503 0.000000 304.051728 319.083231 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1976381 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8875552 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5378727 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16094 0.99851 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0327112 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8920494 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376197 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0035882 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001884 :DIS : CHARGE DISTANCE ( 0.0035882 for atom 1 spin 1) 0.0013216 :BIG check (qbig,qrms,qtot) 0.120D-02 0.147D-02 0.132D-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 12.72017 DISTAN 0.102D-01 % :CHARG: CLM CHARGE TOTAL 14.60724 DISTAN 0.440D-02 % :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.180D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Bounds 0.163D+00 0.200D+00 0.121D+01 0.163D+00 :DIRM : MEMORY 8/8 RESCALE 1.801 RED 0.242 PRED 0.030 NEXT 0.083 :INFO : DMIXM and Projections 0.163D+00 0.829D-01 :DIRP : |BROYD|= 0.100D-01 |PRATT|= 0.212D-02 ANGLE= 5.3 DEGREES :DIRB : |BROYD|= 0.170D-01 |PRATT|= 0.531D-02 ANGLE= 23.3 DEGREES MSEC1 MIXING SCHEME WITH 0.163 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0352220 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8899063 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5374359 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12609548 ------- UO2.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14696E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75389E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339094E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339094E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6122832E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6122832E-02 :DEN : DENSITY INTEGRALS = -20903.18657642 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84545 -2.84545 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53043 -2.84545 -0.68498 v5,v5c,v5x -3.53043 -2.84545 -0.68498 :VZERY:v0,v0c,v0x -0.80580 0.00000 -0.80580 v5,v5c,v5x -0.80580 0.00000 -0.80580 :VZERX:v0,v0c,v0x -0.80580 0.00000 -0.80580 v5,v5c,v5x -0.80580 0.00000 -0.80580 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4425 E(BOTTOM)= -2.959 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3955973 -0.6081889 -0.5549983 -0.5549983 -0.5549983 :EIG00006: -0.5096069 0.3279231 0.3279231 0.3279231 0.5602220 :EIG00011: 0.5602220 0.5602220 0.8891880 0.8891880 0.8891880 :EIG00016: 0.9289698 0.9602831 0.9602831 0.9602831 1.0303682 :EIG00021: 1.0561331 1.0561331 1.5870147 1.5870147 1.5870147 :EIG00026: 1.7907511 1.7907511 1.7907511 2.1793660 2.5131508 :EIG00031: 2.5131508 2.5672577 2.5672577 2.5672577 3.0441499 :EIG00036: 3.0441499 3.0441499 3.1668051 3.1668051 3.1668051 :EIG00041: 3.2662822 3.5599987 3.5599987 3.6893592 3.6893592 :EIG00046: 3.6893592 3.7020001 3.7020001 3.7020001 3.7091160 :EIG00051: 3.7091160 3.8450694 4.0126097 4.0272065 4.0272065 :EIG00056: 4.0272065 4.0927028 4.0927028 4.0927028 4.2866142 :EIG00061: 4.2866142 4.2866142 4.4348065 4.4348065 4.4348065 :EIG00066: 4.7330751 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3955973 -2.3955973 -1.0689587 -1.0689587 -0.6081889 -0.6081889 -0.5096102 -0.5096102 -0.3980970 -0.3980970 -0.3980970 -0.3980970 0.3259632 0.3259632 0.3259632 0.3259632 0.3311018 0.3311018 0.5531400 0.5531400 0.5623526 0.5623526 0.5623526 0.5623526 0.8628546 0.8628546 0.8821190 0.8821190 0.8821190 0.8821190 0.9456292 0.9456292 0.9634772 0.9634772 0.9634772 0.9634772 0.9761743 0.9761743 1.0303682 1.0303682 1.0544490 1.0544490 1.0544490 1.0544490 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.896145 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9882 5.2182 0.4927 2.1814 0.0000 0.0000 0.0000 0.1112 0.3980 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3727 4.8474 -0.6579 0.0346 -0.5079 0.0151 -0.4787 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4609 0.3708 0.5035 0.4581 0.4382 2.1663 0.8201 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537395 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5948 0.0597 0.0171 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8375 -0.5561 0.1336 -0.5276 0.0271 -0.6705 0.0087 -0.7510 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: 0.0218 0.5141 4.4612 0.4904 0.0326 0.5724 0.0083 0.6021 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.166588 :SUM : SUM OF EIGENVALUES = -3.104648742 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.9399459619 = 15.7541711532 sum_i Sigma_oo(i)*n(i)/2= 15.2134050903 *n/2= 17.1684051942 :EORB -0.531282000905 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.696601272 Ry :2S 001: 2S -1588.896538672 Ry :2PP001: 2P* -1531.626844582 Ry :2P 001: 2P -1250.140394647 Ry :3S 001: 3S -400.291149360 Ry :3PP001: 3P* -374.362032749 Ry :3P 001: 3P -309.501165152 Ry :3DD001: 3D* -268.633797380 Ry :3D 001: 3D -255.484013486 Ry :4S 001: 4S -101.220083540 Ry :4PP001: 4P* -89.556662770 Ry :4P 001: 4P -72.647126168 Ry :4DD001: 4D* -54.129106061 Ry :4D 001: 4D -51.021408802 Ry :5S 001: 5S -21.665214358 Ry :5PP001: 5P* -17.145740473 Ry :5P 001: 5P -13.144550713 Ry :4FF001: 4F* -26.693753551 Ry :4F 001: 4F -25.884179613 Ry :5DD001: 5D* -6.542046591 Ry :5D 001: 5D -5.947210520 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368974127 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.787275 0.000000 7235096.750132 7238614.537407 :RTO002: 2 15.031441 0.000000 304.051859 319.083300 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1973211 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8908296 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5373949 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16294 0.99849 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0352220 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8899063 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5374359 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006997 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001085 :DIS : CHARGE DISTANCE ( 0.0006997 for atom 1 spin 1) 0.0003055 :BIG check (qbig,qrms,qtot) 0.233D-03 0.292D-03 0.306D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.73469 DISTAN 0.245D-02 % :CHARG: CLM CHARGE TOTAL 14.60721 DISTAN 0.929D-03 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.179D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Bounds 0.326D+00 0.200D+00 0.392D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.791 RED 0.216 PRED 0.083 NEXT 0.255 :INFO : DMIXM and Projections 0.200D+00 0.255D+00 :DIRP : |BROYD|= 0.387D-03 |PRATT|= 0.619D-03 ANGLE= 53.5 DEGREES :DIRB : |BROYD|= 0.795D-03 |PRATT|= 0.140D-02 ANGLE= 79.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0352277 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8898840 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5374441 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12464113 ------- UO2.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14694E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75387E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339689E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339689E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6122956E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6122956E-02 :DEN : DENSITY INTEGRALS = -20903.18792583 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84538 -2.84538 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53037 -2.84538 -0.68498 v5,v5c,v5x -3.53037 -2.84538 -0.68498 :VZERY:v0,v0c,v0x -0.80580 0.00000 -0.80580 v5,v5c,v5x -0.80580 0.00000 -0.80580 :VZERX:v0,v0c,v0x -0.80580 0.00000 -0.80580 v5,v5c,v5x -0.80580 0.00000 -0.80580 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4425 E(BOTTOM)= -2.959 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3956241 -0.6082057 -0.5550234 -0.5550234 -0.5550234 :EIG00006: -0.5096238 0.3279057 0.3279057 0.3279057 0.5602035 :EIG00011: 0.5602035 0.5602035 0.8891613 0.8891613 0.8891613 :EIG00016: 0.9289434 0.9602585 0.9602585 0.9602585 1.0303511 :EIG00021: 1.0561130 1.0561130 1.5869930 1.5869930 1.5869930 :EIG00026: 1.7907321 1.7907321 1.7907321 2.1793508 2.5131326 :EIG00031: 2.5131326 2.5672393 2.5672393 2.5672393 3.0441293 :EIG00036: 3.0441293 3.0441293 3.1667846 3.1667846 3.1667846 :EIG00041: 3.2662634 3.5599760 3.5599760 3.6893398 3.6893398 :EIG00046: 3.6893398 3.7019814 3.7019814 3.7019814 3.7090993 :EIG00051: 3.7090993 3.8450516 4.0125939 4.0271876 4.0271876 :EIG00056: 4.0271876 4.0926844 4.0926844 4.0926844 4.2865941 :EIG00061: 4.2865941 4.2865941 4.4347840 4.4347840 4.4347840 :EIG00066: 4.7330547 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3956241 -2.3956241 -1.0689849 -1.0689849 -0.6082057 -0.6082057 -0.5096271 -0.5096271 -0.3981217 -0.3981217 -0.3981217 -0.3981217 0.3259458 0.3259458 0.3259458 0.3259458 0.3310844 0.3310844 0.5531218 0.5531218 0.5623340 0.5623340 0.5623340 0.5623340 0.8628278 0.8628278 0.8820927 0.8820927 0.8820927 0.8820927 0.9456028 0.9456028 0.9634524 0.9634524 0.9634524 0.9634524 0.9761497 0.9761497 1.0303511 1.0303511 1.0544289 1.0544289 1.0544289 1.0544289 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.896263 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9882 5.2182 0.4927 2.1815 0.0000 0.0000 0.0000 0.1112 0.3980 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3727 4.8474 -0.6579 0.0346 -0.5079 0.0151 -0.4787 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4611 0.3708 0.5034 0.4581 0.4382 2.1664 0.8201 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537393 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5948 0.0597 0.0171 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8375 -0.5561 0.1336 -0.5277 0.0271 -0.6706 0.0087 -0.7510 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: 0.0218 0.5141 4.4612 0.4904 0.0326 0.5724 0.0083 0.6021 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.166710 :SUM : SUM OF EIGENVALUES = -3.105085101 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.9399459619 = 15.7541711532 sum_i Sigma_oo(i)*n(i)/2= 15.2134050903 *n/2= 17.1684051942 :EORB -0.531282000905 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.696501751 Ry :2S 001: 2S -1588.896454603 Ry :2PP001: 2P* -1531.626756652 Ry :2P 001: 2P -1250.140310383 Ry :3S 001: 3S -400.291094199 Ry :3PP001: 3P* -374.361974986 Ry :3P 001: 3P -309.501112505 Ry :3DD001: 3D* -268.633738696 Ry :3D 001: 3D -255.483956396 Ry :4S 001: 4S -101.220066542 Ry :4PP001: 4P* -89.556645256 Ry :4P 001: 4P -72.647114341 Ry :4DD001: 4D* -54.129093304 Ry :4D 001: 4D -51.021397662 Ry :5S 001: 5S -21.665230999 Ry :5PP001: 5P* -17.145758169 Ry :5P 001: 5P -13.144571488 Ry :4FF001: 4F* -26.693740630 Ry :4F 001: 4F -25.884167513 Ry :5DD001: 5D* -6.542069484 Ry :5D 001: 5D -5.947234027 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368981264 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.790239 0.000000 7235096.685817 7238614.476057 :RTO002: 2 15.031447 0.000000 304.051804 319.083251 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1973296 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8909469 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5373930 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16306 0.99849 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0352277 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8898840 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5374441 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008182 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000870 :DIS : CHARGE DISTANCE ( 0.0008182 for atom 1 spin 1) 0.0003308 :BIG check (qbig,qrms,qtot) 0.273D-03 0.338D-03 0.331D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.73441 DISTAN 0.253D-02 % :CHARG: CLM CHARGE TOTAL 14.60721 DISTAN 0.103D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.193D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Bounds 0.183D+00 0.200D+00 0.135D+01 0.183D+00 :DIRM : MEMORY 8/8 RESCALE 1.928 RED 1.092 PRED 0.255 NEXT 0.074 :INFO : DMIXM and Projections 0.183D+00 0.741D-01 :DIRP : |BROYD|= 0.227D-02 |PRATT|= 0.631D-03 ANGLE= 5.6 DEGREES :DIRB : |BROYD|= 0.354D-02 |PRATT|= 0.142D-02 ANGLE= 22.9 DEGREES MSEC1 MIXING SCHEME WITH 0.183 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0347118 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8903212 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5374835 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12453750 ------- UO2.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14686E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75374E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340050E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340050E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6123335E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6123335E-02 :DEN : DENSITY INTEGRALS = -20903.20484572 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84497 -2.84497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52993 -2.84497 -0.68496 v5,v5c,v5x -3.52993 -2.84497 -0.68496 :VZERY:v0,v0c,v0x -0.80576 0.00000 -0.80576 v5,v5c,v5x -0.80576 0.00000 -0.80576 :VZERX:v0,v0c,v0x -0.80576 0.00000 -0.80576 v5,v5c,v5x -0.80576 0.00000 -0.80576 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4420 E(BOTTOM)= -2.959 E(TOP)= -1.925 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3955579 -0.6083072 -0.5550052 -0.5550052 -0.5550052 :EIG00006: -0.5097281 0.3278091 0.3278091 0.3278091 0.5601288 :EIG00011: 0.5601288 0.5601288 0.8892515 0.8892515 0.8892515 :EIG00016: 0.9290378 0.9603163 0.9603163 0.9603163 1.0302397 :EIG00021: 1.0560538 1.0560538 1.5869420 1.5869420 1.5869420 :EIG00026: 1.7906396 1.7906396 1.7906396 2.1792564 2.5130565 :EIG00031: 2.5130565 2.5671383 2.5671383 2.5671383 3.0440657 :EIG00036: 3.0440657 3.0440657 3.1667158 3.1667158 3.1667158 :EIG00041: 3.2661850 3.5598950 3.5598950 3.6892607 3.6892607 :EIG00046: 3.6892607 3.7018952 3.7018952 3.7018952 3.7089800 :EIG00051: 3.7089800 3.8449808 4.0125039 4.0270657 4.0270657 :EIG00056: 4.0270657 4.0925801 4.0925801 4.0925801 4.2865142 :EIG00061: 4.2865142 4.2865142 4.4347142 4.4347142 4.4347142 :EIG00066: 4.7329757 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3955579 -2.3955579 -1.0689427 -1.0689427 -0.6083072 -0.6083072 -0.5097314 -0.5097314 -0.3981118 -0.3981118 -0.3981118 -0.3981118 0.3258496 0.3258496 0.3258496 0.3258496 0.3309873 0.3309873 0.5530413 0.5530413 0.5622633 0.5622633 0.5622633 0.5622633 0.8629213 0.8629213 0.8821772 0.8821772 0.8821772 0.8821772 0.9456947 0.9456947 0.9635139 0.9635139 0.9635139 0.9635139 0.9762078 0.9762078 1.0302397 1.0302397 1.0543699 1.0543699 1.0543699 1.0543699 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.882858 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9882 5.2181 0.4927 2.1682 0.0000 0.0000 0.0000 0.1112 0.3979 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3726 4.8472 -0.6579 0.0346 -0.5080 0.0151 -0.4788 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4611 0.3709 0.5034 0.4581 0.4380 2.1531 0.8200 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537546 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5950 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8375 -0.5562 0.1336 -0.5277 0.0271 -0.6706 0.0087 -0.7510 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: 0.0218 0.5133 4.4614 0.4903 0.0326 0.5720 0.0083 0.6015 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.152909 :SUM : SUM OF EIGENVALUES = -3.117929657 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.95887129973 = 15.7640321693 sum_i Sigma_oo(i)*n(i)/2= 15.2361118261 *n/2= 17.2101700393 :EORB -0.532960673879 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.696221453 Ry :2S 001: 2S -1588.896174126 Ry :2PP001: 2P* -1531.626476079 Ry :2P 001: 2P -1250.140029912 Ry :3S 001: 3S -400.290822981 Ry :3PP001: 3P* -374.361702377 Ry :3P 001: 3P -309.500843390 Ry :3DD001: 3D* -268.633465516 Ry :3D 001: 3D -255.483684064 Ry :4S 001: 4S -101.219832510 Ry :4PP001: 4P* -89.556410812 Ry :4P 001: 4P -72.646885716 Ry :4DD001: 4D* -54.128863666 Ry :4D 001: 4D -51.021169608 Ry :5S 001: 5S -21.665033712 Ry :5PP001: 5P* -17.145564066 Ry :5P 001: 5P -13.144386959 Ry :4FF001: 4F* -26.693509186 Ry :4F 001: 4F -25.883936927 Ry :5DD001: 5D* -6.541898586 Ry :5D 001: 5D -5.947067316 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.369027870 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.713107 0.000000 7235096.627009 7238614.340117 :RTO002: 2 15.031269 0.000000 304.051667 319.082935 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1966283 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8775415 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5375459 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14926 0.99862 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0347118 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8903212 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5374835 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0100371 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001134 :DIS : CHARGE DISTANCE ( 0.0100371 for atom 1 spin 1) 0.0034213 :BIG check (qbig,qrms,qtot) 0.335D-02 0.410D-02 0.342D-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 12.73135 DISTAN 0.324D-01 % :CHARG: CLM CHARGE TOTAL 14.60722 DISTAN 0.125D-01 % :REDuction and DMIX in Broyd: 1.0918 0.2000 :INFO : Dynamic rescale 0.196D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Bounds 0.916D-01 0.200D+00 0.664D+01 0.916D-01 :DIRM : MEMORY 8/8 RESCALE 1.959 RED 12.256 PRED 0.074 NEXT 0.015 :INFO : DMIXM and Projections 0.916D-01 0.151D-01 :DIRP : |BROYD|= 0.732D-02 |PRATT|= 0.410D-02 ANGLE= 6.3 DEGREES :DIRB : |BROYD|= 0.110D-01 |PRATT|= 0.875D-02 ANGLE= 24.0 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0363313 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8890170 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5373258 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13789520 ------- UO2.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14709E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75413E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340308E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340308E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6122564E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6122564E-02 :DEN : DENSITY INTEGRALS = -20903.16186776 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84611 -2.84611 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53112 -2.84611 -0.68501 v5,v5c,v5x -3.53112 -2.84611 -0.68501 :VZERY:v0,v0c,v0x -0.80590 0.00000 -0.80590 v5,v5c,v5x -0.80590 0.00000 -0.80590 :VZERX:v0,v0c,v0x -0.80590 0.00000 -0.80590 v5,v5c,v5x -0.80590 0.00000 -0.80590 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4425 E(BOTTOM)= -2.959 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3957577 -0.6080294 -0.5550647 -0.5550647 -0.5550647 :EIG00006: -0.5094434 0.3280754 0.3280754 0.3280754 0.5603311 :EIG00011: 0.5603311 0.5603311 0.8889829 0.8889829 0.8889829 :EIG00016: 0.9287568 0.9601399 0.9601399 0.9601399 1.0305686 :EIG00021: 1.0562209 1.0562209 1.5870781 1.5870781 1.5870781 :EIG00026: 1.7909044 1.7909044 1.7909044 2.1795574 2.5132701 :EIG00031: 2.5132701 2.5674208 2.5674208 2.5674208 3.0442418 :EIG00036: 3.0442418 3.0442418 3.1669069 3.1669069 3.1669069 :EIG00041: 3.2664011 3.5601272 3.5601272 3.6894831 3.6894831 :EIG00046: 3.6894831 3.7021349 3.7021349 3.7021349 3.7093150 :EIG00051: 3.7093150 3.8451845 4.0127927 4.0274195 4.0274195 :EIG00056: 4.0274195 4.0928770 4.0928770 4.0928770 4.2867375 :EIG00061: 4.2867375 4.2867375 4.4349307 4.4349307 4.4349307 :EIG00066: 4.7331962 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3957577 -2.3957577 -1.0690723 -1.0690723 -0.6080294 -0.6080294 -0.5094467 -0.5094467 -0.3981471 -0.3981471 -0.3981471 -0.3981471 0.3261149 0.3261149 0.3261149 0.3261149 0.3312552 0.3312552 0.5532600 0.5532600 0.5624543 0.5624543 0.5624543 0.5624543 0.8626434 0.8626434 0.8819248 0.8819248 0.8819248 0.8819248 0.9454210 0.9454210 0.9633269 0.9633269 0.9633269 0.9633269 0.9760308 0.9760308 1.0305686 1.0305686 1.0545364 1.0545364 1.0545364 1.0545364 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.884592 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2183 0.4929 2.1695 0.0000 0.0000 0.0000 0.1112 0.3981 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3729 4.8476 -0.6580 0.0346 -0.5078 0.0151 -0.4785 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4616 0.3707 0.5036 0.4583 0.4382 2.1544 0.8198 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5948 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8375 -0.5559 0.1335 -0.5277 0.0271 -0.6706 0.0087 -0.7510 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: 0.0218 0.5137 4.4613 0.4905 0.0325 0.5721 0.0083 0.6015 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.153898 :SUM : SUM OF EIGENVALUES = -3.114178220 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.95887129973 = 15.7640321693 sum_i Sigma_oo(i)*n(i)/2= 15.2361118261 *n/2= 17.2101700393 :EORB -0.532960673879 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.696820030 Ry :2S 001: 2S -1588.896801945 Ry :2PP001: 2P* -1531.627097081 Ry :2P 001: 2P -1250.140657360 Ry :3S 001: 3S -400.291476259 Ry :3PP001: 3P* -374.362354987 Ry :3P 001: 3P -309.501495047 Ry :3DD001: 3D* -268.634118148 Ry :3D 001: 3D -255.484337106 Ry :4S 001: 4S -101.220444988 Ry :4PP001: 4P* -89.557023567 Ry :4P 001: 4P -72.647491373 Ry :4DD001: 4D* -54.129470663 Ry :4D 001: 4D -51.021774797 Ry :5S 001: 5S -21.665596687 Ry :5PP001: 5P* -17.146119353 Ry :5P 001: 5P -13.144919064 Ry :4FF001: 4F* -26.694121272 Ry :4F 001: 4F -25.884547945 Ry :5DD001: 5D* -6.542394227 Ry :5D 001: 5D -5.947551714 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368863992 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.974385 0.000000 7235096.685976 7238614.660362 :RTO002: 2 15.031373 0.000000 304.051845 319.083218 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1963566 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8792772 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5373095 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15025 0.99861 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0363313 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8890170 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5373258 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0076693 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000901 :DIS : CHARGE DISTANCE ( 0.0076693 for atom 1 spin 1) 0.0026165 :BIG check (qbig,qrms,qtot) 0.256D-02 0.313D-02 0.262D-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 12.74125 DISTAN 0.247D-01 % :CHARG: CLM CHARGE TOTAL 14.60720 DISTAN 0.952D-02 % :REDuction and DMIX in Broyd: 1.0938 0.2000 :INFO : Dynamic rescale 0.196D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Bounds 0.120D+00 0.200D+00 0.712D+01 0.120D+00 :DIRM : MEMORY 8/8 RESCALE 1.962 RED 0.764 PRED 0.015 NEXT 0.014 :INFO : DMIXM and Projections 0.120D+00 0.141D-01 :DIRP : |BROYD|= 0.816D-02 |PRATT|= 0.411D-02 ANGLE= 173.5 DEGREES :DIRB : |BROYD|= 0.122D-01 |PRATT|= 0.876D-02 ANGLE= 155.0 DEGREES MSEC1 MIXING SCHEME WITH 0.120 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0345370 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8904394 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5375118 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13720884 ------- UO2.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14684E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75371E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339550E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339550E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6123321E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6123321E-02 :DEN : DENSITY INTEGRALS = -20903.20587749 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84490 -2.84490 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52986 -2.84490 -0.68496 v5,v5c,v5x -3.52986 -2.84490 -0.68496 :VZERY:v0,v0c,v0x -0.80574 0.00000 -0.80574 v5,v5c,v5x -0.80574 0.00000 -0.80574 :VZERX:v0,v0c,v0x -0.80574 0.00000 -0.80574 v5,v5c,v5x -0.80574 0.00000 -0.80574 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4420 E(BOTTOM)= -2.959 E(TOP)= -1.925 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3955415 -0.6083249 -0.5550002 -0.5550002 -0.5550002 :EIG00006: -0.5097458 0.3277912 0.3277912 0.3277912 0.5601162 :EIG00011: 0.5601162 0.5601162 0.8892730 0.8892730 0.8892730 :EIG00016: 0.9290601 0.9603313 0.9603313 0.9603313 1.0302115 :EIG00021: 1.0560403 1.0560403 1.5869336 1.5869336 1.5869336 :EIG00026: 1.7906183 1.7906183 1.7906183 2.1792252 2.5130401 :EIG00031: 2.5130401 2.5671174 2.5671174 2.5671174 3.0440529 :EIG00036: 3.0440529 3.0440529 3.1667013 3.1667013 3.1667013 :EIG00041: 3.2661697 3.5598760 3.5598760 3.6892435 3.6892435 :EIG00046: 3.6892435 3.7018778 3.7018778 3.7018778 3.7089555 :EIG00051: 3.7089555 3.8449633 4.0124731 4.0270366 4.0270366 :EIG00056: 4.0270366 4.0925568 4.0925568 4.0925568 4.2864971 :EIG00061: 4.2864971 4.2864971 4.4346921 4.4346921 4.4346921 :EIG00066: 4.7329586 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3955415 -2.3955415 -1.0689320 -1.0689320 -0.6083249 -0.6083249 -0.5097491 -0.5097491 -0.3981088 -0.3981088 -0.3981087 -0.3981087 0.3258317 0.3258317 0.3258317 0.3258317 0.3309694 0.3309694 0.5530276 0.5530276 0.5622515 0.5622515 0.5622515 0.5622515 0.8629434 0.8629434 0.8821975 0.8821975 0.8821975 0.8821975 0.9457164 0.9457164 0.9635297 0.9635297 0.9635297 0.9635297 0.9762227 0.9762227 1.0302115 1.0302115 1.0543564 1.0543564 1.0543564 1.0543564 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.882740 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9882 5.2181 0.4927 2.1681 0.0000 0.0000 0.0000 0.1112 0.3979 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3726 4.8472 -0.6579 0.0346 -0.5080 0.0151 -0.4788 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4608 0.3709 0.5034 0.4581 0.4380 2.1530 0.8200 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537550 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5950 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8375 -0.5562 0.1336 -0.5277 0.0271 -0.6706 0.0087 -0.7510 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: 0.0218 0.5134 4.4614 0.4903 0.0326 0.5720 0.0083 0.6015 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.152842 :SUM : SUM OF EIGENVALUES = -3.118156125 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.95887129973 = 15.7640321693 sum_i Sigma_oo(i)*n(i)/2= 15.2361118261 *n/2= 17.2101700393 :EORB -0.532960673879 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.696252882 Ry :2S 001: 2S -1588.896192661 Ry :2PP001: 2P* -1531.626497750 Ry :2P 001: 2P -1250.140048605 Ry :3S 001: 3S -400.290820554 Ry :3PP001: 3P* -374.361701702 Ry :3P 001: 3P -309.500839483 Ry :3DD001: 3D* -268.633465421 Ry :3D 001: 3D -255.483682902 Ry :4S 001: 4S -101.219809432 Ry :4PP001: 4P* -89.556388043 Ry :4P 001: 4P -72.646860079 Ry :4DD001: 4D* -54.128838490 Ry :4D 001: 4D -51.021143599 Ry :5S 001: 5S -21.664994815 Ry :5PP001: 5P* -17.145525250 Ry :5P 001: 5P -13.144348396 Ry :4FF001: 4F* -26.693483644 Ry :4F 001: 4F -25.883910971 Ry :5DD001: 5D* -6.541861817 Ry :5D 001: 5D -5.947031115 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.369049674 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.692420 0.000000 7235096.662023 7238614.354443 :RTO002: 2 15.031240 0.000000 304.051724 319.082963 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1966698 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8774238 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5375500 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14919 0.99862 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0345370 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8904394 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5375118 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0102270 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000902 :DIS : CHARGE DISTANCE ( 0.0102270 for atom 1 spin 1) 0.0034691 :BIG check (qbig,qrms,qtot) 0.341D-02 0.418D-02 0.347D-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 12.73024 DISTAN 0.331D-01 % :CHARG: CLM CHARGE TOTAL 14.60722 DISTAN 0.127D-01 % :REDuction and DMIX in Broyd: 1.0917 0.2000 :INFO : Dynamic rescale 0.196D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Bounds 0.899D-01 0.200D+00 0.134D+02 0.899D-01 :DIRM : MEMORY 8/8 RESCALE 1.958 RED 1.335 PRED 0.014 NEXT 0.007 :INFO : DMIXM and Projections 0.899D-01 0.745D-02 :DIRP : |BROYD|= 0.623D-02 |PRATT|= 0.411D-02 ANGLE= 6.7 DEGREES :DIRB : |BROYD|= 0.913D-02 |PRATT|= 0.875D-02 ANGLE= 26.6 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0358954 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8894096 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5373475 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13794365 ------- UO2.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14703E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75401E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340216E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340216E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6122682E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6122682E-02 :DEN : DENSITY INTEGRALS = -20903.17765986 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84576 -2.84576 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53075 -2.84576 -0.68499 v5,v5c,v5x -3.53075 -2.84576 -0.68499 :VZERY:v0,v0c,v0x -0.80586 0.00000 -0.80586 v5,v5c,v5x -0.80586 0.00000 -0.80586 :VZERX:v0,v0c,v0x -0.80586 0.00000 -0.80586 v5,v5c,v5x -0.80586 0.00000 -0.80586 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4425 E(BOTTOM)= -2.959 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3956890 -0.6081107 -0.5550391 -0.5550391 -0.5550391 :EIG00006: -0.5095270 0.3279982 0.3279982 0.3279982 0.5602739 :EIG00011: 0.5602739 0.5602739 0.8890727 0.8890727 0.8890727 :EIG00016: 0.9288506 0.9602008 0.9602008 0.9602008 1.0304791 :EIG00021: 1.0561763 1.0561763 1.5870429 1.5870429 1.5870429 :EIG00026: 1.7908309 1.7908309 1.7908309 2.1794842 2.5132102 :EIG00031: 2.5132102 2.5673392 2.5673392 2.5673392 3.0441944 :EIG00036: 3.0441944 3.0441944 3.1668538 3.1668538 3.1668538 :EIG00041: 3.2663404 3.5600648 3.5600648 3.6894204 3.6894204 :EIG00046: 3.6894204 3.7020664 3.7020664 3.7020664 3.7092167 :EIG00051: 3.7092167 3.8451302 4.0127229 4.0273205 4.0273205 :EIG00056: 4.0273205 4.0927924 4.0927924 4.0927924 4.2866746 :EIG00061: 4.2866746 4.2866746 4.4348803 4.4348803 4.4348803 :EIG00066: 4.7331344 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3956890 -2.3956890 -1.0690251 -1.0690251 -0.6081107 -0.6081107 -0.5095304 -0.5095304 -0.3981289 -0.3981289 -0.3981289 -0.3981289 0.3260380 0.3260380 0.3260380 0.3260380 0.3311775 0.3311775 0.5531976 0.5531976 0.5624007 0.5624007 0.5624007 0.5624007 0.8627360 0.8627360 0.8820095 0.8820095 0.8820095 0.8820095 0.9455125 0.9455125 0.9633911 0.9633911 0.9633911 0.9633911 0.9760919 0.9760919 1.0304791 1.0304791 1.0544920 1.0544920 1.0544920 1.0544920 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.884023 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2182 0.4928 2.1691 0.0000 0.0000 0.0000 0.1112 0.3980 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3728 4.8475 -0.6579 0.0346 -0.5078 0.0151 -0.4786 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4612 0.3707 0.5036 0.4582 0.4381 2.1539 0.8199 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537387 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5949 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8375 -0.5560 0.1336 -0.5277 0.0271 -0.6706 0.0087 -0.7510 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: 0.0218 0.5136 4.4613 0.4904 0.0325 0.5721 0.0083 0.6016 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.153560 :SUM : SUM OF EIGENVALUES = -3.115214429 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.95887129973 = 15.7640321693 sum_i Sigma_oo(i)*n(i)/2= 15.2361118261 *n/2= 17.2101700393 :EORB -0.532960673879 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.696573098 Ry :2S 001: 2S -1588.896552096 Ry :2PP001: 2P* -1531.626847781 Ry :2P 001: 2P -1250.140407549 Ry :3S 001: 3S -400.291231055 Ry :3PP001: 3P* -374.362108829 Ry :3P 001: 3P -309.501251516 Ry :3DD001: 3D* -268.633871548 Ry :3D 001: 3D -255.484091091 Ry :4S 001: 4S -101.220230648 Ry :4PP001: 4P* -89.556808902 Ry :4P 001: 4P -72.647281674 Ry :4DD001: 4D* -54.129260092 Ry :4D 001: 4D -51.021565568 Ry :5S 001: 5S -21.665413356 Ry :5PP001: 5P* -17.145938760 Ry :5P 001: 5P -13.144746687 Ry :4FF001: 4F* -26.693908922 Ry :4F 001: 4F -25.884336323 Ry :5DD001: 5D* -6.542233670 Ry :5D 001: 5D -5.947394790 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368885709 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.888797 0.000000 7235096.639447 7238614.528244 :RTO002: 2 15.031340 0.000000 304.051710 319.083049 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1964332 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8787079 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5373867 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14991 0.99861 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0358954 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8894096 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5373475 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0084124 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000839 :DIS : CHARGE DISTANCE ( 0.0084124 for atom 1 spin 1) 0.0028601 :BIG check (qbig,qrms,qtot) 0.280D-02 0.343D-02 0.286D-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 12.73868 DISTAN 0.269D-01 % :CHARG: CLM CHARGE TOTAL 14.60721 DISTAN 0.105D-01 % :REDuction and DMIX in Broyd: 1.0932 0.2000 :INFO : Dynamic rescale 0.195D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Bounds 0.109D+00 0.200D+00 0.940D+01 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 1.954 RED 0.821 PRED 0.007 NEXT 0.011 :INFO : DMIXM and Projections 0.109D+00 0.106D-01 :DIRP : |BROYD|= 0.125D-02 |PRATT|= 0.407D-02 ANGLE= 174.6 DEGREES :DIRB : |BROYD|= 0.202D-02 |PRATT|= 0.875D-02 ANGLE= 154.1 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0356032 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8896540 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5373714 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13745060 ------- UO2.scf0 -------- --------- :ITE054: 54. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14699E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75395E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339852E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339852E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6122711E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6122711E-02 :DEN : DENSITY INTEGRALS = -20903.18511816 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84559 -2.84559 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53056 -2.84559 -0.68498 v5,v5c,v5x -3.53056 -2.84559 -0.68498 :VZERY:v0,v0c,v0x -0.80583 0.00000 -0.80583 v5,v5c,v5x -0.80583 0.00000 -0.80583 :VZERX:v0,v0c,v0x -0.80583 0.00000 -0.80583 v5,v5c,v5x -0.80583 0.00000 -0.80583 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4425 E(BOTTOM)= -2.959 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3956430 -0.6081515 -0.5550190 -0.5550190 -0.5550190 :EIG00006: -0.5095687 0.3279589 0.3279589 0.3279589 0.5602468 :EIG00011: 0.5602468 0.5602468 0.8891310 0.8891310 0.8891310 :EIG00016: 0.9289114 0.9602425 0.9602425 0.9602425 1.0304275 :EIG00021: 1.0561536 1.0561536 1.5870285 1.5870285 1.5870285 :EIG00026: 1.7907906 1.7907906 1.7907906 2.1794375 2.5131787 :EIG00031: 2.5131787 2.5672959 2.5672959 2.5672959 3.0441714 :EIG00036: 3.0441714 3.0441714 3.1668270 3.1668270 3.1668270 :EIG00041: 3.2663100 3.5600314 3.5600314 3.6893875 3.6893875 :EIG00046: 3.6893875 3.7020309 3.7020309 3.7020309 3.7091635 :EIG00051: 3.7091635 3.8451008 4.0126782 4.0272647 4.0272647 :EIG00056: 4.0272647 4.0927461 4.0927461 4.0927461 4.2866418 :EIG00061: 4.2866418 4.2866418 4.4348507 4.4348507 4.4348507 :EIG00066: 4.7331025 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3956430 -2.3956430 -1.0689920 -1.0689920 -0.6081515 -0.6081515 -0.5095720 -0.5095720 -0.3981133 -0.3981133 -0.3981133 -0.3981133 0.3259988 0.3259988 0.3259988 0.3259988 0.3311379 0.3311379 0.5531676 0.5531676 0.5623756 0.5623756 0.5623756 0.5623756 0.8627962 0.8627962 0.8820649 0.8820649 0.8820649 0.8820649 0.9455719 0.9455719 0.9634347 0.9634347 0.9634347 0.9634347 0.9761337 0.9761337 1.0304275 1.0304275 1.0544694 1.0544694 1.0544694 1.0544694 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.883672 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2182 0.4928 2.1688 0.0000 0.0000 0.0000 0.1112 0.3980 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3727 4.8474 -0.6579 0.0346 -0.5079 0.0151 -0.4786 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4610 0.3708 0.5035 0.4582 0.4381 2.1536 0.8199 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537419 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5949 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8375 -0.5560 0.1336 -0.5277 0.0271 -0.6706 0.0087 -0.7510 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: 0.0218 0.5136 4.4613 0.4904 0.0326 0.5721 0.0083 0.6016 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.153339 :SUM : SUM OF EIGENVALUES = -3.115683357 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.95887129973 = 15.7640321693 sum_i Sigma_oo(i)*n(i)/2= 15.2361118261 *n/2= 17.2101700393 :EORB -0.532960673879 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.696499113 Ry :2S 001: 2S -1588.896467042 Ry :2PP001: 2P* -1531.626765380 Ry :2P 001: 2P -1250.140322632 Ry :3S 001: 3S -400.291131138 Ry :3PP001: 3P* -374.362009943 Ry :3P 001: 3P -309.501151038 Ry :3DD001: 3D* -268.633772966 Ry :3D 001: 3D -255.483991881 Ry :4S 001: 4S -101.220125361 Ry :4PP001: 4P* -89.556703740 Ry :4P 001: 4P -72.647175920 Ry :4DD001: 4D* -54.129154398 Ry :4D 001: 4D -51.021459664 Ry :5S 001: 5S -21.665305697 Ry :5PP001: 5P* -17.145832116 Ry :5P 001: 5P -13.144643137 Ry :4FF001: 4F* -26.693802302 Ry :4F 001: 4F -25.884229624 Ry :5DD001: 5D* -6.542135912 Ry :5D 001: 5D -5.947298832 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368898954 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.838476 0.000000 7235096.651113 7238614.489590 :RTO002: 2 15.031292 0.000000 304.051681 319.082973 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1964982 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8783565 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5374193 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14969 0.99862 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0356032 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8896540 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5373714 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0088841 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000715 :DIS : CHARGE DISTANCE ( 0.0088841 for atom 1 spin 1) 0.0030090 :BIG check (qbig,qrms,qtot) 0.296D-02 0.363D-02 0.301D-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 12.73701 DISTAN 0.283D-01 % :CHARG: CLM CHARGE TOTAL 14.60721 DISTAN 0.110D-01 % :REDuction and DMIX in Broyd: 1.0928 0.2000 :INFO : Dynamic rescale 0.195D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Bounds 0.104D+00 0.200D+00 0.124D+02 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 1.946 RED 1.055 PRED 0.011 NEXT 0.008 :INFO : DMIXM and Projections 0.104D+00 0.805D-02 :DIRP : |BROYD|= 0.136D-03 |PRATT|= 0.404D-02 ANGLE= 14.5 DEGREES :DIRB : |BROYD|= 0.457D-03 |PRATT|= 0.874D-02 ANGLE= 39.7 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0356505 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8895990 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5373752 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13761414 ------- UO2.scf0 -------- --------- :ITE055: 55. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14699E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75396E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339975E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339975E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6122789E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6122789E-02 :DEN : DENSITY INTEGRALS = -20903.18321499 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84561 -2.84561 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53059 -2.84561 -0.68498 v5,v5c,v5x -3.53059 -2.84561 -0.68498 :VZERY:v0,v0c,v0x -0.80584 0.00000 -0.80584 v5,v5c,v5x -0.80584 0.00000 -0.80584 :VZERX:v0,v0c,v0x -0.80584 0.00000 -0.80584 v5,v5c,v5x -0.80584 0.00000 -0.80584 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4425 E(BOTTOM)= -2.959 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3956606 -0.6081499 -0.5550307 -0.5550307 -0.5550307 :EIG00006: -0.5095671 0.3279606 0.3279606 0.3279606 0.5602453 :EIG00011: 0.5602453 0.5602453 0.8891109 0.8891109 0.8891109 :EIG00016: 0.9288902 0.9602258 0.9602258 0.9602258 1.0304322 :EIG00021: 1.0561525 1.0561525 1.5870235 1.5870235 1.5870235 :EIG00026: 1.7907934 1.7907934 1.7907934 2.1794406 2.5131799 :EIG00031: 2.5131799 2.5672992 2.5672992 2.5672992 3.0441695 :EIG00036: 3.0441695 3.0441695 3.1668269 3.1668269 3.1668269 :EIG00041: 3.2663096 3.5600321 3.5600321 3.6893889 3.6893889 :EIG00046: 3.6893889 3.7020325 3.7020325 3.7020325 3.7091694 :EIG00051: 3.7091694 3.8451008 4.0126808 4.0272703 4.0272703 :EIG00056: 4.0272703 4.0927503 4.0927503 4.0927503 4.2866431 :EIG00061: 4.2866431 4.2866431 4.4348489 4.4348489 4.4348489 :EIG00066: 4.7331029 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3956606 -2.3956606 -1.0690067 -1.0690067 -0.6081499 -0.6081499 -0.5095705 -0.5095705 -0.3981240 -0.3981240 -0.3981240 -0.3981240 0.3260005 0.3260005 0.3260005 0.3260005 0.3311396 0.3311396 0.5531667 0.5531667 0.5623737 0.5623737 0.5623737 0.5623737 0.8627755 0.8627755 0.8820454 0.8820454 0.8820454 0.8820454 0.9455511 0.9455511 0.9634176 0.9634176 0.9634176 0.9634176 0.9761170 0.9761170 1.0304322 1.0304322 1.0544682 1.0544682 1.0544682 1.0544682 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.883779 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2182 0.4928 2.1689 0.0000 0.0000 0.0000 0.1112 0.3980 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3728 4.8474 -0.6579 0.0346 -0.5079 0.0151 -0.4786 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4612 0.3708 0.5035 0.4582 0.4381 2.1537 0.8199 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537417 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5949 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8375 -0.5560 0.1336 -0.5277 0.0271 -0.6706 0.0087 -0.7510 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: 0.0218 0.5136 4.4613 0.4904 0.0325 0.5720 0.0083 0.6016 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.153421 :SUM : SUM OF EIGENVALUES = -3.115743011 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.95887129973 = 15.7640321693 sum_i Sigma_oo(i)*n(i)/2= 15.2361118261 *n/2= 17.2101700393 :EORB -0.532960673879 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.696507643 Ry :2S 001: 2S -1588.896479284 Ry :2PP001: 2P* -1531.626776716 Ry :2P 001: 2P -1250.140334832 Ry :3S 001: 3S -400.291149239 Ry :3PP001: 3P* -374.362027584 Ry :3P 001: 3P -309.501169501 Ry :3DD001: 3D* -268.633790454 Ry :3D 001: 3D -255.484009653 Ry :4S 001: 4S -101.220148589 Ry :4PP001: 4P* -89.556726893 Ry :4P 001: 4P -72.647199892 Ry :4DD001: 4D* -54.129178261 Ry :4D 001: 4D -51.021483772 Ry :5S 001: 5S -21.665334231 Ry :5PP001: 5P* -17.145860654 Ry :5P 001: 5P -13.144671635 Ry :4FF001: 4F* -26.693826336 Ry :4F 001: 4F -25.884253774 Ry :5DD001: 5D* -6.542163658 Ry :5D 001: 5D -5.947326331 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368916804 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.849643 0.000000 7235096.640864 7238614.490507 :RTO002: 2 15.031328 0.000000 304.051715 319.083042 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1964774 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8784641 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5374168 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14978 0.99862 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0356505 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8895990 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5373752 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0087501 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000859 :DIS : CHARGE DISTANCE ( 0.0087501 for atom 1 spin 1) 0.0029740 :BIG check (qbig,qrms,qtot) 0.292D-02 0.357D-02 0.297D-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 12.73717 DISTAN 0.281D-01 % :CHARG: CLM CHARGE TOTAL 14.60721 DISTAN 0.109D-01 % :REDuction and DMIX in Broyd: 1.0929 0.2000 :INFO : Dynamic rescale 0.194D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Bounds 0.105D+00 0.200D+00 0.109D+02 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 1.939 RED 0.986 PRED 0.008 NEXT 0.009 :INFO : DMIXM and Projections 0.105D+00 0.920D-02 :DIRP : |BROYD|= 0.672D-03 |PRATT|= 0.404D-02 ANGLE= 8.1 DEGREES :DIRB : |BROYD|= 0.100D-02 |PRATT|= 0.873D-02 ANGLE= 32.3 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0358034 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8894850 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5373558 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13754723 ------- UO2.scf0 -------- --------- :ITE056: 56. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14701E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75399E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340342E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340342E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6122672E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6122672E-02 :DEN : DENSITY INTEGRALS = -20903.17946471 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84569 -2.84569 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53068 -2.84569 -0.68499 v5,v5c,v5x -3.53068 -2.84569 -0.68499 :VZERY:v0,v0c,v0x -0.80585 0.00000 -0.80585 v5,v5c,v5x -0.80585 0.00000 -0.80585 :VZERX:v0,v0c,v0x -0.80585 0.00000 -0.80585 v5,v5c,v5x -0.80585 0.00000 -0.80585 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4425 E(BOTTOM)= -2.959 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3956767 -0.6081294 -0.5550351 -0.5550351 -0.5550351 :EIG00006: -0.5095465 0.3279810 0.3279810 0.3279810 0.5602601 :EIG00011: 0.5602601 0.5602601 0.8890888 0.8890888 0.8890888 :EIG00016: 0.9288677 0.9602108 0.9602108 0.9602108 1.0304564 :EIG00021: 1.0561671 1.0561671 1.5870335 1.5870335 1.5870335 :EIG00026: 1.7908145 1.7908145 1.7908145 2.1794594 2.5131981 :EIG00031: 2.5131981 2.5673227 2.5673227 2.5673227 3.0441832 :EIG00036: 3.0441832 3.0441832 3.1668433 3.1668433 3.1668433 :EIG00041: 3.2663271 3.5600503 3.5600503 3.6894081 3.6894081 :EIG00046: 3.6894081 3.7020525 3.7020525 3.7020525 3.7091966 :EIG00051: 3.7091966 3.8451181 4.0126999 4.0272976 4.0272976 :EIG00056: 4.0272976 4.0927749 4.0927749 4.0927749 4.2866622 :EIG00061: 4.2866622 4.2866622 4.4348636 4.4348636 4.4348636 :EIG00066: 4.7331224 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3956767 -2.3956767 -1.0690169 -1.0690169 -0.6081294 -0.6081294 -0.5095499 -0.5095499 -0.3981263 -0.3981263 -0.3981263 -0.3981263 0.3260209 0.3260209 0.3260209 0.3260209 0.3311602 0.3311602 0.5531827 0.5531827 0.5623876 0.5623876 0.5623876 0.5623876 0.8627528 0.8627528 0.8820245 0.8820245 0.8820245 0.8820245 0.9455291 0.9455291 0.9634018 0.9634018 0.9634018 0.9634018 0.9761021 0.9761021 1.0304564 1.0304564 1.0544828 1.0544828 1.0544828 1.0544828 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.883914 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2182 0.4928 2.1690 0.0000 0.0000 0.0000 0.1112 0.3980 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3728 4.8475 -0.6579 0.0346 -0.5079 0.0151 -0.4786 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4615 0.3707 0.5036 0.4582 0.4381 2.1538 0.8199 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537408 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5949 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8375 -0.5560 0.1336 -0.5277 0.0271 -0.6706 0.0087 -0.7510 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: 0.0218 0.5136 4.4613 0.4904 0.0325 0.5720 0.0083 0.6015 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.153500 :SUM : SUM OF EIGENVALUES = -3.115465014 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.95887129973 = 15.7640321693 sum_i Sigma_oo(i)*n(i)/2= 15.2361118261 *n/2= 17.2101700393 :EORB -0.532960673879 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.696553692 Ry :2S 001: 2S -1588.896530711 Ry :2PP001: 2P* -1531.626826912 Ry :2P 001: 2P -1250.140386187 Ry :3S 001: 3S -400.291206132 Ry :3PP001: 3P* -374.362084166 Ry :3P 001: 3P -309.501226396 Ry :3DD001: 3D* -268.633846996 Ry :3D 001: 3D -255.484066373 Ry :4S 001: 4S -101.220202717 Ry :4PP001: 4P* -89.556781011 Ry :4P 001: 4P -72.647253197 Ry :4DD001: 4D* -54.129231685 Ry :4D 001: 4D -51.021536984 Ry :5S 001: 5S -21.665382004 Ry :5PP001: 5P* -17.145907633 Ry :5P 001: 5P -13.144716299 Ry :4FF001: 4F* -26.693880405 Ry :4F 001: 4F -25.884307728 Ry :5DD001: 5D* -6.542204978 Ry :5D 001: 5D -5.947366633 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368906082 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.872055 0.000000 7235096.644278 7238614.516333 :RTO002: 2 15.031354 0.000000 304.051711 319.083065 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1964407 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8785986 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5374075 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14985 0.99861 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0358034 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8894850 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5373558 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0085609 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000971 :DIS : CHARGE DISTANCE ( 0.0085609 for atom 1 spin 1) 0.0029184 :BIG check (qbig,qrms,qtot) 0.285D-02 0.350D-02 0.292D-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 12.73804 DISTAN 0.274D-01 % :CHARG: CLM CHARGE TOTAL 14.60721 DISTAN 0.106D-01 % :REDuction and DMIX in Broyd: 1.0930 0.2000 :INFO : Dynamic rescale 0.193D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Bounds 0.108D+00 0.200D+00 0.118D+02 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 1.929 RED 0.978 PRED 0.009 NEXT 0.008 :INFO : DMIXM and Projections 0.108D+00 0.849D-02 :DIRP : |BROYD|= 0.709D-03 |PRATT|= 0.401D-02 ANGLE= 6.3 DEGREES :DIRB : |BROYD|= 0.113D-02 |PRATT|= 0.872D-02 ANGLE= 24.4 DEGREES MSEC1 MIXING SCHEME WITH 0.108 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0359652 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8893476 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5373436 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13749183 ------- UO2.scf0 -------- --------- :ITE057: 57. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14703E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75403E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340517E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340517E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6122626E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6122626E-02 :DEN : DENSITY INTEGRALS = -20903.17511369 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84579 -2.84579 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53079 -2.84579 -0.68500 v5,v5c,v5x -3.53079 -2.84579 -0.68500 :VZERY:v0,v0c,v0x -0.80587 0.00000 -0.80587 v5,v5c,v5x -0.80587 0.00000 -0.80587 :VZERX:v0,v0c,v0x -0.80587 0.00000 -0.80587 v5,v5c,v5x -0.80587 0.00000 -0.80587 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4425 E(BOTTOM)= -2.959 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3957038 -0.6081021 -0.5550473 -0.5550473 -0.5550473 :EIG00006: -0.5095180 0.3280062 0.3280062 0.3280062 0.5602788 :EIG00011: 0.5602788 0.5602788 0.8890547 0.8890547 0.8890547 :EIG00016: 0.9288328 0.9601875 0.9601875 0.9601875 1.0304863 :EIG00021: 1.0561792 1.0561792 1.5870442 1.5870442 1.5870442 :EIG00026: 1.7908370 1.7908370 1.7908370 2.1794866 2.5132157 :EIG00031: 2.5132157 2.5673479 2.5673479 2.5673479 3.0441971 :EIG00036: 3.0441971 3.0441971 3.1668578 3.1668578 3.1668578 :EIG00041: 3.2663461 3.5600682 3.5600682 3.6894262 3.6894262 :EIG00046: 3.6894262 3.7020731 3.7020731 3.7020731 3.7092278 :EIG00051: 3.7092278 3.8451348 4.0127254 4.0273296 4.0273296 :EIG00056: 4.0273296 4.0928010 4.0928010 4.0928010 4.2866801 :EIG00061: 4.2866801 4.2866801 4.4348802 4.4348802 4.4348802 :EIG00066: 4.7331402 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3957038 -2.3957038 -1.0690366 -1.0690366 -0.6081021 -0.6081021 -0.5095214 -0.5095214 -0.3981359 -0.3981359 -0.3981359 -0.3981359 0.3260460 0.3260460 0.3260460 0.3260460 0.3311856 0.3311856 0.5532033 0.5532033 0.5624050 0.5624050 0.5624050 0.5624050 0.8627177 0.8627177 0.8819923 0.8819923 0.8819923 0.8819923 0.9454949 0.9454949 0.9633772 0.9633772 0.9633772 0.9633772 0.9760786 0.9760786 1.0304863 1.0304863 1.0544948 1.0544948 1.0544948 1.0544948 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.884116 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2183 0.4928 2.1691 0.0000 0.0000 0.0000 0.1112 0.3980 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3728 4.8475 -0.6579 0.0346 -0.5078 0.0151 -0.4786 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4613 0.3707 0.5036 0.4582 0.4381 2.1540 0.8199 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537375 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5949 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8375 -0.5560 0.1336 -0.5277 0.0271 -0.6706 0.0087 -0.7510 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: 0.0218 0.5136 4.4613 0.4904 0.0325 0.5720 0.0083 0.6016 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.153622 :SUM : SUM OF EIGENVALUES = -3.115148712 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.95887129973 = 15.7640321693 sum_i Sigma_oo(i)*n(i)/2= 15.2361118261 *n/2= 17.2101700393 :EORB -0.532960673879 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.696600939 Ry :2S 001: 2S -1588.896583670 Ry :2PP001: 2P* -1531.626878490 Ry :2P 001: 2P -1250.140439072 Ry :3S 001: 3S -400.291266748 Ry :3PP001: 3P* -374.362144260 Ry :3P 001: 3P -309.501287279 Ry :3DD001: 3D* -268.633906933 Ry :3D 001: 3D -255.484126628 Ry :4S 001: 4S -101.220265605 Ry :4PP001: 4P* -89.556843838 Ry :4P 001: 4P -72.647316219 Ry :4DD001: 4D* -54.129294687 Ry :4D 001: 4D -51.021600062 Ry :5S 001: 5S -21.665445056 Ry :5PP001: 5P* -17.145970045 Ry :5P 001: 5P -13.144776773 Ry :4FF001: 4F* -26.693943907 Ry :4F 001: 4F -25.884371254 Ry :5DD001: 5D* -6.542261991 Ry :5D 001: 5D -5.947422575 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368880297 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.901756 0.000000 7235096.639734 7238614.541489 :RTO002: 2 15.031344 0.000000 304.051706 319.083050 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1964254 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8788013 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5373746 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14998 0.99861 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0359652 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8893476 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5373436 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0082949 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000845 :DIS : CHARGE DISTANCE ( 0.0082949 for atom 1 spin 1) 0.0028213 :BIG check (qbig,qrms,qtot) 0.276D-02 0.339D-02 0.282D-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 12.73899 DISTAN 0.266D-01 % :CHARG: CLM CHARGE TOTAL 14.60721 DISTAN 0.103D-01 % :REDuction and DMIX in Broyd: 1.0932 0.2000 :INFO : Dynamic rescale 0.193D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Bounds 0.111D+00 0.200D+00 0.846D+01 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 1.931 RED 0.970 PRED 0.008 NEXT 0.012 :INFO : DMIXM and Projections 0.111D+00 0.118D-01 :DIRP : |BROYD|= 0.421D-02 |PRATT|= 0.402D-02 ANGLE= 5.1 DEGREES :DIRB : |BROYD|= 0.649D-02 |PRATT|= 0.872D-02 ANGLE= 24.8 DEGREES MSEC1 MIXING SCHEME WITH 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0369428 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8885724 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5372424 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13740245 ------- UO2.scf0 -------- --------- :ITE058: 58. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14715E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75424E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5341215E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5341215E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6121999E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6121999E-02 :DEN : DENSITY INTEGRALS = -20903.15032058 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84639 -2.84639 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53143 -2.84639 -0.68504 v5,v5c,v5x -3.53143 -2.84639 -0.68504 :VZERY:v0,v0c,v0x -0.80595 0.00000 -0.80595 v5,v5c,v5x -0.80595 0.00000 -0.80595 :VZERX:v0,v0c,v0x -0.80595 0.00000 -0.80595 v5,v5c,v5x -0.80595 0.00000 -0.80595 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4425 E(BOTTOM)= -2.959 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6010 E(BOTTOM)= -1.106 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3958362 -0.6079509 -0.5550968 -0.5550968 -0.5550968 :EIG00006: -0.5093628 0.3281508 0.3281508 0.3281508 0.5603853 :EIG00011: 0.5603853 0.5603853 0.8888815 0.8888815 0.8888815 :EIG00016: 0.9286540 0.9600696 0.9600696 0.9600696 1.0306637 :EIG00021: 1.0562645 1.0562645 1.5871108 1.5871108 1.5871108 :EIG00026: 1.7909778 1.7909778 1.7909778 2.1796449 2.5133294 :EIG00031: 2.5133294 2.5675017 2.5675017 2.5675017 3.0442865 :EIG00036: 3.0442865 3.0442865 3.1669564 3.1669564 3.1669564 :EIG00041: 3.2664548 3.5601869 3.5601869 3.6895443 3.6895443 :EIG00046: 3.6895443 3.7022017 3.7022017 3.7022017 3.7094124 :EIG00051: 3.7094124 3.8452396 4.0128770 4.0275212 4.0275212 :EIG00056: 4.0275212 4.0929623 4.0929623 4.0929623 4.2867978 :EIG00061: 4.2867978 4.2867978 4.4349880 4.4349880 4.4349880 :EIG00066: 4.7332571 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3958362 -2.3958362 -1.0691276 -1.0691276 -0.6079509 -0.6079509 -0.5093661 -0.5093661 -0.3981711 -0.3981711 -0.3981711 -0.3981711 0.3261899 0.3261899 0.3261899 0.3261899 0.3313310 0.3313310 0.5533195 0.5533195 0.5625048 0.5625048 0.5625048 0.5625048 0.8625394 0.8625394 0.8818288 0.8818288 0.8818288 0.8818288 0.9453201 0.9453201 0.9632529 0.9632529 0.9632529 0.9632529 0.9759603 0.9759603 1.0306637 1.0306637 1.0545797 1.0545797 1.0545797 1.0545797 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.885194 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2184 0.4929 2.1700 0.0000 0.0000 0.0000 0.1112 0.3981 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3729 4.8478 -0.6580 0.0346 -0.5077 0.0151 -0.4785 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4612 0.3706 0.5037 0.4583 0.4383 2.1548 0.8198 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537242 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5948 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8375 -0.5558 0.1335 -0.5277 0.0271 -0.6706 0.0087 -0.7510 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: 0.0218 0.5137 4.4613 0.4906 0.0325 0.5721 0.0083 0.6016 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.154269 :SUM : SUM OF EIGENVALUES = -3.113227253 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.95887129973 = 15.7640321693 sum_i Sigma_oo(i)*n(i)/2= 15.2361118261 *n/2= 17.2101700393 :EORB -0.532960673879 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.696897704 Ry :2S 001: 2S -1588.896908633 Ry :2PP001: 2P* -1531.627196738 Ry :2P 001: 2P -1250.140763665 Ry :3S 001: 3S -400.291625484 Ry :3PP001: 3P* -374.362500947 Ry :3P 001: 3P -309.501646560 Ry :3DD001: 3D* -268.634263087 Ry :3D 001: 3D -255.484484025 Ry :4S 001: 4S -101.220621576 Ry :4PP001: 4P* -89.557199658 Ry :4P 001: 4P -72.647670653 Ry :4DD001: 4D* -54.129649410 Ry :4D 001: 4D -51.021954512 Ry :5S 001: 5S -21.665787057 Ry :5PP001: 5P* -17.146307900 Ry :5P 001: 5P -13.145102168 Ry :4FF001: 4F* -26.694301724 Ry :4F 001: 4F -25.884728853 Ry :5DD001: 5D* -6.542566689 Ry :5D 001: 5D -5.947720889 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368773188 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.065965 0.000000 7235096.639137 7238614.705102 :RTO002: 2 15.031399 0.000000 304.051726 319.083125 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1962604 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8798799 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5372425 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15063 0.99861 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0369428 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8885724 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5372424 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0068423 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000784 :DIS : CHARGE DISTANCE ( 0.0068423 for atom 1 spin 1) 0.0023331 :BIG check (qbig,qrms,qtot) 0.228D-02 0.279D-02 0.233D-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 12.74464 DISTAN 0.220D-01 % :CHARG: CLM CHARGE TOTAL 14.60720 DISTAN 0.850D-02 % :REDuction and DMIX in Broyd: 1.0944 0.2000 :INFO : Dynamic rescale 0.193D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Bounds 0.134D+00 0.200D+00 0.262D+01 0.134D+00 :DIRM : MEMORY 8/8 RESCALE 1.926 RED 0.825 PRED 0.012 NEXT 0.038 :INFO : DMIXM and Projections 0.134D+00 0.381D-01 :DIRP : |BROYD|= 0.204D-01 |PRATT|= 0.402D-02 ANGLE= 5.2 DEGREES :DIRB : |BROYD|= 0.312D-01 |PRATT|= 0.872D-02 ANGLE= 24.8 DEGREES MSEC1 MIXING SCHEME WITH 0.134 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0416690 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8848729 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367290 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13693930 ------- UO2.scf0 -------- --------- :ITE059: 59. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14777E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75530E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5343396E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5343396E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6118761E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6118761E-02 :DEN : DENSITY INTEGRALS = -20903.03305906 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84932 -2.84932 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53457 -2.84932 -0.68525 v5,v5c,v5x -3.53457 -2.84932 -0.68525 :VZERY:v0,v0c,v0x -0.80637 0.00000 -0.80637 v5,v5c,v5x -0.80637 0.00000 -0.80637 :VZERX:v0,v0c,v0x -0.80637 0.00000 -0.80637 v5,v5c,v5x -0.80637 0.00000 -0.80637 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3964398 -0.6072111 -0.5553045 -0.5553045 -0.5553045 :EIG00006: -0.5086077 0.3288604 0.3288604 0.3288604 0.5609126 :EIG00011: 0.5609126 0.5609126 0.8881131 0.8881131 0.8881131 :EIG00016: 0.9278680 0.9595697 0.9595697 0.9595697 1.0315422 :EIG00021: 1.0566981 1.0566981 1.5874526 1.5874526 1.5874526 :EIG00026: 1.7917337 1.7917337 1.7917337 2.1804417 2.5138960 :EIG00031: 2.5138960 2.5682593 2.5682593 2.5682593 3.0448188 :EIG00036: 3.0448188 3.0448188 3.1679884 3.1679884 3.1679884 :EIG00041: 3.2674384 3.5607876 3.5607876 3.6901334 3.6901334 :EIG00046: 3.6901334 3.7028392 3.7028392 3.7028392 3.7103157 :EIG00051: 3.7103157 3.8457778 4.0136425 4.0285536 4.0285536 :EIG00056: 4.0285536 4.0937586 4.0937586 4.0937586 4.2879377 :EIG00061: 4.2879377 4.2879377 4.4365980 4.4365980 4.4365980 :EIG00066: 4.7347135 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3964398 -2.3964398 -1.0695303 -1.0695303 -0.6072111 -0.6072111 -0.5086110 -0.5086110 -0.3983093 -0.3983093 -0.3983093 -0.3983093 0.3268968 0.3268968 0.3268968 0.3268968 0.3320450 0.3320450 0.5538926 0.5538926 0.5630009 0.5630009 0.5630009 0.5630009 0.8617660 0.8617660 0.8811176 0.8811176 0.8811176 0.8811176 0.9445389 0.9445389 0.9627172 0.9627172 0.9627172 0.9627172 0.9754433 0.9754433 1.0315422 1.0315422 1.0550114 1.0550114 1.0550114 1.0550114 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.889942 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2190 0.4934 2.1736 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3735 4.8490 -0.6582 0.0346 -0.5071 0.0152 -0.4778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4618 0.3700 0.5043 0.4588 0.4389 2.1584 0.8192 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536629 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5942 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5551 0.1332 -0.5279 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5143 4.4610 0.4912 0.0325 0.5722 0.0083 0.6019 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.157032 :SUM : SUM OF EIGENVALUES = -3.103653237 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.95887129973 = 15.7640321693 sum_i Sigma_oo(i)*n(i)/2= 15.2361118261 *n/2= 17.2101700393 :EORB -0.532960673879 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698350499 Ry :2S 001: 2S -1588.898484583 Ry :2PP001: 2P* -1531.628743399 Ry :2P 001: 2P -1250.142338007 Ry :3S 001: 3S -400.293344363 Ry :3PP001: 3P* -374.364211623 Ry :3P 001: 3P -309.503366676 Ry :3DD001: 3D* -268.635971711 Ry :3D 001: 3D -255.486197629 Ry :4S 001: 4S -101.222308957 Ry :4PP001: 4P* -89.558886606 Ry :4P 001: 4P -72.649348821 Ry :4DD001: 4D* -54.131329369 Ry :4D 001: 4D -51.023632555 Ry :5S 001: 5S -21.667396587 Ry :5PP001: 5P* -17.147897331 Ry :5P 001: 5P -13.146631097 Ry :4FF001: 4F* -26.695996207 Ry :4F 001: 4F -25.886421969 Ry :5DD001: 5D* -6.543995949 Ry :5D 001: 5D -5.949119405 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368256550 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.816188 0.000000 7235096.667745 7238615.483933 :RTO002: 2 15.031702 0.000000 304.051863 319.083566 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1954990 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8846334 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366291 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15339 0.99858 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0416690 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8848729 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367290 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006355 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000989 :DIS : CHARGE DISTANCE ( 0.0006355 for atom 1 spin 1) 0.0002778 :BIG check (qbig,qrms,qtot) 0.212D-03 0.266D-03 0.278D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.77233 DISTAN 0.784D-03 % :CHARG: CLM CHARGE TOTAL 14.60714 DISTAN 0.857D-03 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.200D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Bounds 0.269D+00 0.200D+00 0.163D+00 0.163D+00 :DIRM : MEMORY 8/8 RESCALE 2.001 RED 0.090 PRED 0.038 NEXT 0.612 :INFO : DMIXM and Projections 0.163D+00 0.612D+00 :DIRP : |BROYD|= 0.810D-03 |PRATT|= 0.181D-03 ANGLE= 24.8 DEGREES :DIRB : |BROYD|= 0.133D-02 |PRATT|= 0.964D-03 ANGLE= 45.5 DEGREES MSEC1 MIXING SCHEME WITH 0.163 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0418591 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8847445 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366982 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13492411 ------- UO2.scf0 -------- --------- :ITE060: 60. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14780E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75534E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5343492E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5343492E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6118425E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6118425E-02 :DEN : DENSITY INTEGRALS = -20903.02483874 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84943 -2.84943 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53469 -2.84943 -0.68526 v5,v5c,v5x -3.53469 -2.84943 -0.68526 :VZERY:v0,v0c,v0x -0.80639 0.00000 -0.80639 v5,v5c,v5x -0.80639 0.00000 -0.80639 :VZERX:v0,v0c,v0x -0.80639 0.00000 -0.80639 v5,v5c,v5x -0.80639 0.00000 -0.80639 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3964709 -0.6071893 -0.5553173 -0.5553173 -0.5553173 :EIG00006: -0.5085858 0.3288829 0.3288829 0.3288829 0.5609260 :EIG00011: 0.5609260 0.5609260 0.8880706 0.8880706 0.8880706 :EIG00016: 0.9278233 0.9595375 0.9595375 0.9595375 1.0315719 :EIG00021: 1.0567130 1.0567130 1.5874596 1.5874596 1.5874596 :EIG00026: 1.7917575 1.7917575 1.7917575 2.1804656 2.5139159 :EIG00031: 2.5139159 2.5682863 2.5682863 2.5682863 3.0448315 :EIG00036: 3.0448315 3.0448315 3.1680042 3.1680042 3.1680042 :EIG00041: 3.2674550 3.5608082 3.5608082 3.6901559 3.6901559 :EIG00046: 3.6901559 3.7028607 3.7028607 3.7028607 3.7103480 :EIG00051: 3.7103480 3.8457949 4.0136668 4.0285867 4.0285867 :EIG00056: 4.0285867 4.0937881 4.0937881 4.0937881 4.2879581 :EIG00061: 4.2879581 4.2879581 4.4366113 4.4366113 4.4366113 :EIG00066: 4.7347318 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3964709 -2.3964709 -1.0695520 -1.0695520 -0.6071893 -0.6071893 -0.5085892 -0.5085892 -0.3983191 -0.3983191 -0.3983191 -0.3983191 0.3269191 0.3269191 0.3269191 0.3269191 0.3320675 0.3320675 0.5539078 0.5539078 0.5630130 0.5630130 0.5630130 0.5630130 0.8617220 0.8617220 0.8810768 0.8810768 0.8810768 0.8810768 0.9444954 0.9444954 0.9626838 0.9626838 0.9626838 0.9626838 0.9754113 0.9754113 1.0315719 1.0315719 1.0550262 1.0550262 1.0550262 1.0550262 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.880280 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2190 0.4934 2.1639 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3736 4.8490 -0.6582 0.0346 -0.5070 0.0152 -0.4778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4616 0.3700 0.5043 0.4587 0.4389 2.1488 0.8194 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536743 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5551 0.1332 -0.5279 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5143 4.4612 0.4912 0.0325 0.5719 0.0083 0.6017 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.146506 :SUM : SUM OF EIGENVALUES = -3.112034375 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97319906611 = 15.7721487125 sum_i Sigma_oo(i)*n(i)/2= 15.2542589905 *n/2= 17.2165662051 :EORB -0.532377711935 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698467819 Ry :2S 001: 2S -1588.898605409 Ry :2PP001: 2P* -1531.628863417 Ry :2P 001: 2P -1250.142458781 Ry :3S 001: 3S -400.293466600 Ry :3PP001: 3P* -374.364334028 Ry :3P 001: 3P -309.503488333 Ry :3DD001: 3D* -268.636094215 Ry :3D 001: 3D -255.486320029 Ry :4S 001: 4S -101.222418897 Ry :4PP001: 4P* -89.558996646 Ry :4P 001: 4P -72.649456611 Ry :4DD001: 4D* -54.131437487 Ry :4D 001: 4D -51.023740055 Ry :5S 001: 5S -21.667489099 Ry :5PP001: 5P* -17.147988050 Ry :5P 001: 5P -13.146716529 Ry :4FF001: 4F* -26.696105205 Ry :4F 001: 4F -25.886530629 Ry :5DD001: 5D* -6.544074280 Ry :5D 001: 5D -5.949195592 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368254406 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.854426 0.000000 7235096.689701 7238615.544126 :RTO002: 2 15.031882 0.000000 304.051885 319.083767 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1944084 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8749715 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367432 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14287 0.99868 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0418591 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8847445 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366982 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0077276 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002070 :DIS : CHARGE DISTANCE ( 0.0077276 for atom 1 spin 1) 0.0027139 :BIG check (qbig,qrms,qtot) 0.258D-02 0.316D-02 0.271D-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 12.77337 DISTAN 0.255D-01 % :CHARG: CLM CHARGE TOTAL 14.60713 DISTAN 0.986D-02 % :REDuction and DMIX in Broyd: 1.0937 0.2000 :INFO : Dynamic rescale 0.200D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Bounds 0.816D-01 0.200D+00 0.283D+01 0.816D-01 :DIRM : MEMORY 8/8 RESCALE 2.002 RED 12.843 PRED 0.612 NEXT 0.035 :INFO : DMIXM and Projections 0.816D-01 0.353D-01 :DIRP : |BROYD|= 0.133D-02 |PRATT|= 0.295D-02 ANGLE= 167.9 DEGREES :DIRB : |BROYD|= 0.207D-02 |PRATT|= 0.619D-02 ANGLE= 157.5 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0415569 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8849623 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367404 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.14284364 ------- UO2.scf0 -------- --------- :ITE061: 61. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14775E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75526E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5343914E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5343914E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6118920E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6118920E-02 :DEN : DENSITY INTEGRALS = -20903.03676566 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84921 -2.84921 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53445 -2.84921 -0.68524 v5,v5c,v5x -3.53445 -2.84921 -0.68524 :VZERY:v0,v0c,v0x -0.80636 0.00000 -0.80636 v5,v5c,v5x -0.80636 0.00000 -0.80636 :VZERX:v0,v0c,v0x -0.80636 0.00000 -0.80636 v5,v5c,v5x -0.80636 0.00000 -0.80636 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3964337 -0.6072348 -0.5553080 -0.5553080 -0.5553080 :EIG00006: -0.5086314 0.3288368 0.3288368 0.3288368 0.5608937 :EIG00011: 0.5608937 0.5608937 0.8881239 0.8881239 0.8881239 :EIG00016: 0.9278806 0.9595754 0.9595754 0.9595754 1.0315132 :EIG00021: 1.0566793 1.0566793 1.5874376 1.5874376 1.5874376 :EIG00026: 1.7917077 1.7917077 1.7917077 2.1804164 2.5138744 :EIG00031: 2.5138744 2.5682328 2.5682328 2.5682328 3.0447997 :EIG00036: 3.0447997 3.0447997 3.1679670 3.1679670 3.1679670 :EIG00041: 3.2674175 3.5607627 3.5607627 3.6901107 3.6901107 :EIG00046: 3.6901107 3.7028155 3.7028155 3.7028155 3.7102859 :EIG00051: 3.7102859 3.8457579 4.0136180 4.0285218 4.0285218 :EIG00056: 4.0285218 4.0937307 4.0937307 4.0937307 4.2879142 :EIG00061: 4.2879142 4.2879142 4.4365756 4.4365756 4.4365756 :EIG00066: 4.7346906 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3964337 -2.3964337 -1.0695290 -1.0695290 -0.6072348 -0.6072348 -0.5086348 -0.5086348 -0.3983144 -0.3983144 -0.3983144 -0.3983144 0.3268732 0.3268732 0.3268732 0.3268732 0.3320213 0.3320213 0.5538727 0.5538727 0.5629827 0.5629827 0.5629827 0.5629827 0.8617776 0.8617776 0.8811275 0.8811275 0.8811275 0.8811275 0.9445509 0.9445509 0.9627234 0.9627234 0.9627234 0.9627234 0.9754489 0.9754489 1.0315132 1.0315132 1.0549926 1.0549926 1.0549926 1.0549926 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.879965 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2190 0.4933 2.1637 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3735 4.8490 -0.6582 0.0346 -0.5071 0.0152 -0.4779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4616 0.3700 0.5042 0.4587 0.4389 2.1485 0.8194 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536761 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5551 0.1332 -0.5279 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5143 4.4612 0.4912 0.0325 0.5719 0.0083 0.6016 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.146316 :SUM : SUM OF EIGENVALUES = -3.112657315 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97319906611 = 15.7721487125 sum_i Sigma_oo(i)*n(i)/2= 15.2542589905 *n/2= 17.2165662051 :EORB -0.532377711935 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698266439 Ry :2S 001: 2S -1588.898405993 Ry :2PP001: 2P* -1531.628663438 Ry :2P 001: 2P -1250.142259345 Ry :3S 001: 3S -400.293277170 Ry :3PP001: 3P* -374.364143306 Ry :3P 001: 3P -309.503300678 Ry :3DD001: 3D* -268.635902997 Ry :3D 001: 3D -255.486129596 Ry :4S 001: 4S -101.222260209 Ry :4PP001: 4P* -89.558837614 Ry :4P 001: 4P -72.649302433 Ry :4DD001: 4D* -54.131282513 Ry :4D 001: 4D -51.023586423 Ry :5S 001: 5S -21.667362550 Ry :5PP001: 5P* -17.147864060 Ry :5P 001: 5P -13.146600164 Ry :4FF001: 4F* -26.695949012 Ry :4F 001: 4F -25.886375155 Ry :5DD001: 5D* -6.543967990 Ry :5D 001: 5D -5.949092363 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368252091 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.798892 0.000000 7235096.638516 7238615.437408 :RTO002: 2 15.031804 0.000000 304.051789 319.083593 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1944973 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8746563 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367610 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14268 0.99868 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0415569 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8849623 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367404 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0081617 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001903 :DIS : CHARGE DISTANCE ( 0.0081617 for atom 1 spin 1) 0.0028475 :BIG check (qbig,qrms,qtot) 0.272D-02 0.333D-02 0.285D-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 12.77165 DISTAN 0.268D-01 % :CHARG: CLM CHARGE TOTAL 14.60714 DISTAN 0.104D-01 % :REDuction and DMIX in Broyd: 1.0934 0.2000 :INFO : Dynamic rescale 0.200D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 32 :INFO : Bounds 0.772D-01 0.200D+00 0.443D+01 0.772D-01 :DIRM : MEMORY 8/8 RESCALE 2.003 RED 1.057 PRED 0.035 NEXT 0.023 :INFO : DMIXM and Projections 0.772D-01 0.226D-01 :DIRP : |BROYD|= 0.618D-03 |PRATT|= 0.294D-02 ANGLE= 95.1 DEGREES :DIRB : |BROYD|= 0.151D-02 |PRATT|= 0.619D-02 ANGLE= 74.0 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0415726 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8849653 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367311 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.14298069 ------- UO2.scf0 -------- --------- :ITE062: 62. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14777E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75528E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5342665E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5342665E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6118290E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6118290E-02 :DEN : DENSITY INTEGRALS = -20903.02609545 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84929 -2.84929 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53455 -2.84929 -0.68526 v5,v5c,v5x -3.53455 -2.84929 -0.68526 :VZERY:v0,v0c,v0x -0.80636 0.00000 -0.80636 v5,v5c,v5x -0.80636 0.00000 -0.80636 :VZERX:v0,v0c,v0x -0.80636 0.00000 -0.80636 v5,v5c,v5x -0.80636 0.00000 -0.80636 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3964438 -0.6072278 -0.5553088 -0.5553088 -0.5553088 :EIG00006: -0.5086252 0.3288463 0.3288463 0.3288463 0.5608976 :EIG00011: 0.5608976 0.5608976 0.8881047 0.8881047 0.8881047 :EIG00016: 0.9278574 0.9595586 0.9595586 0.9595586 1.0315218 :EIG00021: 1.0566898 1.0566898 1.5874403 1.5874403 1.5874403 :EIG00026: 1.7917195 1.7917195 1.7917195 2.1804123 2.5138863 :EIG00031: 2.5138863 2.5682478 2.5682478 2.5682478 3.0448067 :EIG00036: 3.0448067 3.0448067 3.1679778 3.1679778 3.1679778 :EIG00041: 3.2674239 3.5607756 3.5607756 3.6901266 3.6901266 :EIG00046: 3.6901266 3.7028279 3.7028279 3.7028279 3.7103020 :EIG00051: 3.7103020 3.8457633 4.0136157 4.0285348 4.0285348 :EIG00056: 4.0285348 4.0937470 4.0937470 4.0937470 4.2879275 :EIG00061: 4.2879275 4.2879275 4.4365725 4.4365725 4.4365725 :EIG00066: 4.7346996 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3964438 -2.3964438 -1.0695340 -1.0695340 -0.6072278 -0.6072278 -0.5086286 -0.5086286 -0.3983139 -0.3983139 -0.3983139 -0.3983139 0.3268827 0.3268827 0.3268827 0.3268827 0.3320307 0.3320307 0.5538773 0.5538773 0.5629862 0.5629862 0.5629862 0.5629862 0.8617569 0.8617569 0.8811085 0.8811085 0.8811085 0.8811085 0.9445290 0.9445290 0.9627065 0.9627065 0.9627065 0.9627065 0.9754326 0.9754326 1.0315218 1.0315218 1.0550031 1.0550031 1.0550031 1.0550031 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.880055 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2190 0.4933 2.1637 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3736 4.8490 -0.6582 0.0346 -0.5071 0.0152 -0.4779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4619 0.3700 0.5042 0.4587 0.4389 2.1486 0.8194 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536775 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5551 0.1332 -0.5279 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5143 4.4612 0.4912 0.0325 0.5719 0.0083 0.6016 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.146384 :SUM : SUM OF EIGENVALUES = -3.112546885 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97319906611 = 15.7721487125 sum_i Sigma_oo(i)*n(i)/2= 15.2542589905 *n/2= 17.2165662051 :EORB -0.532377711935 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698512167 Ry :2S 001: 2S -1588.898631499 Ry :2PP001: 2P* -1531.628893932 Ry :2P 001: 2P -1250.142485100 Ry :3S 001: 3S -400.293463287 Ry :3PP001: 3P* -374.364333190 Ry :3P 001: 3P -309.503482922 Ry :3DD001: 3D* -268.636094177 Ry :3D 001: 3D -255.486318489 Ry :4S 001: 4S -101.222386273 Ry :4PP001: 4P* -89.558964455 Ry :4P 001: 4P -72.649420339 Ry :4DD001: 4D* -54.131401843 Ry :4D 001: 4D -51.023703220 Ry :5S 001: 5S -21.667432275 Ry :5PP001: 5P* -17.147931073 Ry :5P 001: 5P -13.146659145 Ry :4FF001: 4F* -26.696069009 Ry :4F 001: 4F -25.886493837 Ry :5DD001: 5D* -6.544018691 Ry :5D 001: 5D -5.949140599 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368304847 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.819776 0.000000 7235096.741243 7238615.561019 :RTO002: 2 15.031872 0.000000 304.051972 319.083844 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1944480 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8747464 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367746 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14274 0.99868 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0415726 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8849653 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367311 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0080637 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001972 :DIS : CHARGE DISTANCE ( 0.0080637 for atom 1 spin 1) 0.0028194 :BIG check (qbig,qrms,qtot) 0.269D-02 0.329D-02 0.282D-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 12.77158 DISTAN 0.267D-01 % :CHARG: CLM CHARGE TOTAL 14.60714 DISTAN 0.102D-01 % :REDuction and DMIX in Broyd: 1.0934 0.2000 :INFO : Dynamic rescale 0.200D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 33 :INFO : Bounds 0.784D-01 0.200D+00 0.444D+01 0.784D-01 :DIRM : MEMORY 8/8 RESCALE 2.001 RED 0.985 PRED 0.023 NEXT 0.023 :INFO : DMIXM and Projections 0.784D-01 0.225D-01 :DIRP : |BROYD|= 0.115D-03 |PRATT|= 0.297D-02 ANGLE= 36.2 DEGREES :DIRB : |BROYD|= 0.191D-03 |PRATT|= 0.619D-02 ANGLE= 92.1 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0415875 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8849690 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367217 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.14292320 ------- UO2.scf0 -------- --------- :ITE063: 63. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14778E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75528E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5342705E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5342705E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6118289E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6118289E-02 :DEN : DENSITY INTEGRALS = -20903.02742643 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84929 -2.84929 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53455 -2.84929 -0.68526 v5,v5c,v5x -3.53455 -2.84929 -0.68526 :VZERY:v0,v0c,v0x -0.80637 0.00000 -0.80637 v5,v5c,v5x -0.80637 0.00000 -0.80637 :VZERX:v0,v0c,v0x -0.80637 0.00000 -0.80637 v5,v5c,v5x -0.80637 0.00000 -0.80637 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3964367 -0.6072288 -0.5553031 -0.5553031 -0.5553031 :EIG00006: -0.5086266 0.3288462 0.3288462 0.3288462 0.5608981 :EIG00011: 0.5608981 0.5608981 0.8881126 0.8881126 0.8881126 :EIG00016: 0.9278654 0.9595647 0.9595647 0.9595647 1.0315249 :EIG00021: 1.0566931 1.0566931 1.5874425 1.5874425 1.5874425 :EIG00026: 1.7917222 1.7917222 1.7917222 2.1804189 2.5138884 :EIG00031: 2.5138884 2.5682488 2.5682488 2.5682488 3.0448092 :EIG00036: 3.0448092 3.0448092 3.1679805 3.1679805 3.1679805 :EIG00041: 3.2674253 3.5607795 3.5607795 3.6901288 3.6901288 :EIG00046: 3.6901288 3.7028294 3.7028294 3.7028294 3.7103021 :EIG00051: 3.7103021 3.8457665 4.0136226 4.0285374 4.0285374 :EIG00056: 4.0285374 4.0937488 4.0937488 4.0937488 4.2879299 :EIG00061: 4.2879299 4.2879299 4.4365795 4.4365795 4.4365795 :EIG00066: 4.7347022 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3964367 -2.3964367 -1.0695276 -1.0695276 -0.6072288 -0.6072288 -0.5086300 -0.5086300 -0.3983086 -0.3983086 -0.3983085 -0.3983085 0.3268826 0.3268826 0.3268826 0.3268826 0.3320306 0.3320306 0.5538775 0.5538775 0.5629869 0.5629869 0.5629869 0.5629869 0.8617649 0.8617649 0.8811161 0.8811161 0.8811161 0.8811161 0.9445369 0.9445369 0.9627128 0.9627128 0.9627128 0.9627128 0.9754389 0.9754389 1.0315249 1.0315249 1.0550064 1.0550064 1.0550064 1.0550064 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.880021 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2190 0.4933 2.1637 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3735 4.8490 -0.6582 0.0346 -0.5071 0.0152 -0.4779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4618 0.3700 0.5042 0.4587 0.4389 2.1486 0.8194 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536782 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5551 0.1332 -0.5279 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5143 4.4612 0.4912 0.0325 0.5719 0.0083 0.6016 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.146360 :SUM : SUM OF EIGENVALUES = -3.112516273 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97319906611 = 15.7721487125 sum_i Sigma_oo(i)*n(i)/2= 15.2542589905 *n/2= 17.2165662051 :EORB -0.532377711935 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698489361 Ry :2S 001: 2S -1588.898609736 Ry :2PP001: 2P* -1531.628871911 Ry :2P 001: 2P -1250.142463322 Ry :3S 001: 3S -400.293443714 Ry :3PP001: 3P* -374.364313393 Ry :3P 001: 3P -309.503463592 Ry :3DD001: 3D* -268.636074303 Ry :3D 001: 3D -255.486298750 Ry :4S 001: 4S -101.222370577 Ry :4PP001: 4P* -89.558948710 Ry :4P 001: 4P -72.649405173 Ry :4DD001: 4D* -54.131386586 Ry :4D 001: 4D -51.023688125 Ry :5S 001: 5S -21.667420207 Ry :5PP001: 5P* -17.147919182 Ry :5P 001: 5P -13.146647785 Ry :4FF001: 4F* -26.696053679 Ry :4F 001: 4F -25.886478593 Ry :5DD001: 5D* -6.544007936 Ry :5D 001: 5D -5.949130027 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368301882 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.815940 0.000000 7235096.735060 7238615.551000 :RTO002: 2 15.031884 0.000000 304.051950 319.083833 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1944424 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8747125 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367822 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14272 0.99868 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0415875 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8849690 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367217 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0080951 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002038 :DIS : CHARGE DISTANCE ( 0.0080951 for atom 1 spin 1) 0.0028342 :BIG check (qbig,qrms,qtot) 0.270D-02 0.331D-02 0.283D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.77172 DISTAN 0.267D-01 % :CHARG: CLM CHARGE TOTAL 14.60714 DISTAN 0.103D-01 % :REDuction and DMIX in Broyd: 1.0934 0.2000 :INFO : Dynamic rescale 0.200D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 34 :INFO : Bounds 0.782D-01 0.200D+00 0.419D+01 0.782D-01 :DIRM : MEMORY 8/8 RESCALE 2.000 RED 1.003 PRED 0.023 NEXT 0.024 :INFO : DMIXM and Projections 0.782D-01 0.239D-01 :DIRP : |BROYD|= 0.685D-03 |PRATT|= 0.295D-02 ANGLE= 167.0 DEGREES :DIRB : |BROYD|= 0.896D-03 |PRATT|= 0.619D-02 ANGLE= 140.9 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0414514 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8850341 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367573 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.14294854 ------- UO2.scf0 -------- --------- :ITE064: 64. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14775E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75525E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5343012E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5343012E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6118617E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6118617E-02 :DEN : DENSITY INTEGRALS = -20903.02930435 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84921 -2.84921 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53447 -2.84921 -0.68526 v5,v5c,v5x -3.53447 -2.84921 -0.68526 :VZERY:v0,v0c,v0x -0.80635 0.00000 -0.80635 v5,v5c,v5x -0.80635 0.00000 -0.80635 :VZERX:v0,v0c,v0x -0.80635 0.00000 -0.80635 v5,v5c,v5x -0.80635 0.00000 -0.80635 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3964394 -0.6072517 -0.5553130 -0.5553130 -0.5553130 :EIG00006: -0.5086498 0.3288232 0.3288232 0.3288232 0.5608781 :EIG00011: 0.5608781 0.5608781 0.8881143 0.8881143 0.8881143 :EIG00016: 0.9278673 0.9595625 0.9595625 0.9595625 1.0314944 :EIG00021: 1.0566733 1.0566733 1.5874237 1.5874237 1.5874237 :EIG00026: 1.7916971 1.7916971 1.7916971 2.1803853 2.5138674 :EIG00031: 2.5138674 2.5682243 2.5682243 2.5682243 3.0447889 :EIG00036: 3.0447889 3.0447889 3.1679604 3.1679604 3.1679604 :EIG00041: 3.2674039 3.5607543 3.5607543 3.6901068 3.6901068 :EIG00046: 3.6901068 3.7028072 3.7028072 3.7028072 3.7102759 :EIG00051: 3.7102759 3.8457445 4.0135894 4.0285062 4.0285062 :EIG00056: 4.0285062 4.0937227 4.0937227 4.0937227 4.2879081 :EIG00061: 4.2879081 4.2879081 4.4365504 4.4365504 4.4365504 :EIG00066: 4.7346802 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3964394 -2.3964394 -1.0695341 -1.0695341 -0.6072517 -0.6072517 -0.5086532 -0.5086532 -0.3983196 -0.3983196 -0.3983196 -0.3983196 0.3268597 0.3268597 0.3268597 0.3268597 0.3320076 0.3320076 0.5538567 0.5538567 0.5629674 0.5629674 0.5629674 0.5629674 0.8617670 0.8617670 0.8811171 0.8811171 0.8811171 0.8811171 0.9445384 0.9445384 0.9627110 0.9627110 0.9627110 0.9627110 0.9754365 0.9754365 1.0314944 1.0314944 1.0549866 1.0549866 1.0549866 1.0549866 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.879977 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2190 0.4933 2.1637 0.0000 0.0000 0.0000 0.1113 0.3984 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3735 4.8489 -0.6582 0.0346 -0.5071 0.0152 -0.4779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4616 0.3700 0.5042 0.4587 0.4389 2.1485 0.8194 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536791 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5551 0.1333 -0.5279 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5142 4.4612 0.4912 0.0325 0.5719 0.0083 0.6016 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.146353 :SUM : SUM OF EIGENVALUES = -3.112947838 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97319906611 = 15.7721487125 sum_i Sigma_oo(i)*n(i)/2= 15.2542589905 *n/2= 17.2165662051 :EORB -0.532377711935 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698444394 Ry :2S 001: 2S -1588.898566275 Ry :2PP001: 2P* -1531.628828082 Ry :2P 001: 2P -1250.142419852 Ry :3S 001: 3S -400.293403994 Ry :3PP001: 3P* -374.364273270 Ry :3P 001: 3P -309.503424363 Ry :3DD001: 3D* -268.636034038 Ry :3D 001: 3D -255.486258733 Ry :4S 001: 4S -101.222339070 Ry :4PP001: 4P* -89.558917108 Ry :4P 001: 4P -72.649374892 Ry :4DD001: 4D* -54.131356098 Ry :4D 001: 4D -51.023658007 Ry :5S 001: 5S -21.667397935 Ry :5PP001: 5P* -17.147897674 Ry :5P 001: 5P -13.146628538 Ry :4FF001: 4F* -26.696022968 Ry :4F 001: 4F -25.886448076 Ry :5DD001: 5D* -6.543991601 Ry :5D 001: 5D -5.949114572 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368337675 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.801584 0.000000 7235096.719049 7238615.520632 :RTO002: 2 15.031885 0.000000 304.051988 319.083873 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1944625 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8746685 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367909 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14271 0.99868 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0414514 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8850341 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367573 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0081796 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002248 :DIS : CHARGE DISTANCE ( 0.0081796 for atom 1 spin 1) 0.0028764 :BIG check (qbig,qrms,qtot) 0.273D-02 0.334D-02 0.288D-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 12.77080 DISTAN 0.272D-01 % :CHARG: CLM CHARGE TOTAL 14.60714 DISTAN 0.104D-01 % :REDuction and DMIX in Broyd: 1.0933 0.2000 :INFO : Dynamic rescale 0.200D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 35 :INFO : Bounds 0.772D-01 0.200D+00 0.519D+01 0.772D-01 :DIRM : MEMORY 8/8 RESCALE 1.998 RED 1.013 PRED 0.024 NEXT 0.019 :INFO : DMIXM and Projections 0.772D-01 0.193D-01 :DIRP : |BROYD|= 0.173D-02 |PRATT|= 0.297D-02 ANGLE= 8.8 DEGREES :DIRB : |BROYD|= 0.235D-02 |PRATT|= 0.619D-02 ANGLE= 31.4 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0418079 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8848108 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366906 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.14294402 ------- UO2.scf0 -------- --------- :ITE065: 65. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14781E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75533E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5342595E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5342595E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6117985E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6117985E-02 :DEN : DENSITY INTEGRALS = -20903.02288234 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84943 -2.84943 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53469 -2.84943 -0.68527 v5,v5c,v5x -3.53469 -2.84943 -0.68527 :VZERY:v0,v0c,v0x -0.80638 0.00000 -0.80638 v5,v5c,v5x -0.80638 0.00000 -0.80638 :VZERX:v0,v0c,v0x -0.80638 0.00000 -0.80638 v5,v5c,v5x -0.80638 0.00000 -0.80638 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3964563 -0.6071846 -0.5553059 -0.5553059 -0.5553059 :EIG00006: -0.5085804 0.3288871 0.3288871 0.3288871 0.5609322 :EIG00011: 0.5609322 0.5609322 0.8880847 0.8880847 0.8880847 :EIG00016: 0.9278382 0.9595498 0.9595498 0.9595498 1.0315699 :EIG00021: 1.0567165 1.0567165 1.5874684 1.5874684 1.5874684 :EIG00026: 1.7917577 1.7917577 1.7917577 2.1804608 2.5139181 :EIG00031: 2.5139181 2.5682883 2.5682883 2.5682883 3.0448365 :EIG00036: 3.0448365 3.0448365 3.1680068 3.1680068 3.1680068 :EIG00041: 3.2674595 3.5608102 3.5608102 3.6901588 3.6901588 :EIG00046: 3.6901588 3.7028635 3.7028635 3.7028635 3.7103481 :EIG00051: 3.7103481 3.8457961 4.0136622 4.0285848 4.0285848 :EIG00056: 4.0285848 4.0937885 4.0937885 4.0937885 4.2879601 :EIG00061: 4.2879601 4.2879601 4.4366111 4.4366111 4.4366111 :EIG00066: 4.7347336 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3964563 -2.3964563 -1.0695388 -1.0695388 -0.6071846 -0.6071846 -0.5085838 -0.5085838 -0.3983084 -0.3983084 -0.3983084 -0.3983084 0.3269234 0.3269234 0.3269234 0.3269234 0.3320718 0.3320718 0.5539139 0.5539139 0.5630194 0.5630194 0.5630194 0.5630194 0.8617363 0.8617363 0.8810905 0.8810905 0.8810905 0.8810905 0.9445100 0.9445100 0.9626964 0.9626964 0.9626964 0.9626964 0.9754235 0.9754235 1.0315699 1.0315699 1.0550298 1.0550298 1.0550298 1.0550298 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.880222 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2190 0.4934 2.1639 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3736 4.8490 -0.6582 0.0346 -0.5070 0.0152 -0.4778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4618 0.3700 0.5043 0.4587 0.4389 2.1487 0.8194 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536734 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5551 0.1332 -0.5279 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5143 4.4612 0.4912 0.0325 0.5719 0.0083 0.6016 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.146454 :SUM : SUM OF EIGENVALUES = -3.111873316 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97319906611 = 15.7721487125 sum_i Sigma_oo(i)*n(i)/2= 15.2542589905 *n/2= 17.2165662051 :EORB -0.532377711935 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698557350 Ry :2S 001: 2S -1588.898681404 Ry :2PP001: 2P* -1531.628942693 Ry :2P 001: 2P -1250.142534933 Ry :3S 001: 3S -400.293519158 Ry :3PP001: 3P* -374.364388669 Ry :3P 001: 3P -309.503538938 Ry :3DD001: 3D* -268.636149544 Ry :3D 001: 3D -255.486374090 Ry :4S 001: 4S -101.222442323 Ry :4PP001: 4P* -89.559020467 Ry :4P 001: 4P -72.649476104 Ry :4DD001: 4D* -54.131457639 Ry :4D 001: 4D -51.023758961 Ry :5S 001: 5S -21.667484910 Ry :5PP001: 5P* -17.147982839 Ry :5P 001: 5P -13.146708332 Ry :4FF001: 4F* -26.696125282 Ry :4F 001: 4F -25.886550073 Ry :5DD001: 5D* -6.544063793 Ry :5D 001: 5D -5.949184448 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368235550 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.850973 0.000000 7235096.742620 7238615.593592 :RTO002: 2 15.031832 0.000000 304.051901 319.083733 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1944336 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8749132 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367337 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14281 0.99868 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0418079 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8848108 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366906 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0078226 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001523 :DIS : CHARGE DISTANCE ( 0.0078226 for atom 1 spin 1) 0.0027091 :BIG check (qbig,qrms,qtot) 0.261D-02 0.319D-02 0.271D-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 12.77309 DISTAN 0.257D-01 % :CHARG: CLM CHARGE TOTAL 14.60713 DISTAN 0.994D-02 % :REDuction and DMIX in Broyd: 1.0936 0.2000 :INFO : Dynamic rescale 0.200D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 36 :INFO : Bounds 0.810D-01 0.200D+00 0.478D+01 0.810D-01 :DIRM : MEMORY 8/8 RESCALE 1.997 RED 0.953 PRED 0.019 NEXT 0.021 :INFO : DMIXM and Projections 0.810D-01 0.209D-01 :DIRP : |BROYD|= 0.449D-03 |PRATT|= 0.294D-02 ANGLE= 6.4 DEGREES :DIRB : |BROYD|= 0.625D-03 |PRATT|= 0.619D-02 ANGLE= 36.7 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0419015 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8847444 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366771 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.14288960 ------- UO2.scf0 -------- --------- :ITE066: 66. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14782E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75535E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5342704E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5342704E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6117918E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6117918E-02 :DEN : DENSITY INTEGRALS = -20903.02164029 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84948 -2.84948 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53476 -2.84948 -0.68527 v5,v5c,v5x -3.53476 -2.84948 -0.68527 :VZERY:v0,v0c,v0x -0.80639 0.00000 -0.80639 v5,v5c,v5x -0.80639 0.00000 -0.80639 :VZERX:v0,v0c,v0x -0.80639 0.00000 -0.80639 v5,v5c,v5x -0.80639 0.00000 -0.80639 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3964602 -0.6071683 -0.5553036 -0.5553036 -0.5553036 :EIG00006: -0.5085640 0.3289032 0.3289032 0.3289032 0.5609452 :EIG00011: 0.5609452 0.5609452 0.8880780 0.8880780 0.8880780 :EIG00016: 0.9278320 0.9595466 0.9595466 0.9595466 1.0315868 :EIG00021: 1.0567287 1.0567287 1.5874793 1.5874793 1.5874793 :EIG00026: 1.7917735 1.7917735 1.7917735 2.1804735 2.5139323 :EIG00031: 2.5139323 2.5683059 2.5683059 2.5683059 3.0448490 :EIG00036: 3.0448490 3.0448490 3.1680207 3.1680207 3.1680207 :EIG00041: 3.2674744 3.5608246 3.5608246 3.6901735 3.6901735 :EIG00046: 3.6901735 3.7028792 3.7028792 3.7028792 3.7103675 :EIG00051: 3.7103675 3.8458098 4.0136751 4.0286040 4.0286040 :EIG00056: 4.0286040 4.0938063 4.0938063 4.0938063 4.2879754 :EIG00061: 4.2879754 4.2879754 4.4366236 4.4366236 4.4366236 :EIG00066: 4.7347498 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3964602 -2.3964602 -1.0695395 -1.0695395 -0.6071683 -0.6071683 -0.5085673 -0.5085673 -0.3983050 -0.3983050 -0.3983050 -0.3983050 0.3269394 0.3269394 0.3269394 0.3269394 0.3320879 0.3320879 0.5539276 0.5539276 0.5630319 0.5630319 0.5630319 0.5630319 0.8617294 0.8617294 0.8810845 0.8810845 0.8810845 0.8810845 0.9445040 0.9445040 0.9626928 0.9626928 0.9626928 0.9626928 0.9754203 0.9754203 1.0315868 1.0315868 1.0550419 1.0550419 1.0550419 1.0550419 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.880273 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2190 0.4934 2.1639 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3736 4.8490 -0.6582 0.0346 -0.5070 0.0152 -0.4778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4617 0.3700 0.5043 0.4588 0.4390 2.1487 0.8194 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536724 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5550 0.1332 -0.5279 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5143 4.4612 0.4912 0.0325 0.5720 0.0083 0.6017 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.146475 :SUM : SUM OF EIGENVALUES = -3.111612361 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97319906611 = 15.7721487125 sum_i Sigma_oo(i)*n(i)/2= 15.2542589905 *n/2= 17.2165662051 :EORB -0.532377711935 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698570711 Ry :2S 001: 2S -1588.898698330 Ry :2PP001: 2P* -1531.628958794 Ry :2P 001: 2P -1250.142551815 Ry :3S 001: 3S -400.293540376 Ry :3PP001: 3P* -374.364409590 Ry :3P 001: 3P -309.503560293 Ry :3DD001: 3D* -268.636170397 Ry :3D 001: 3D -255.486395117 Ry :4S 001: 4S -101.222464057 Ry :4PP001: 4P* -89.559042168 Ry :4P 001: 4P -72.649497636 Ry :4DD001: 4D* -54.131479185 Ry :4D 001: 4D -51.023780466 Ry :5S 001: 5S -21.667504579 Ry :5PP001: 5P* -17.148002131 Ry :5P 001: 5P -13.146726533 Ry :4FF001: 4F* -26.696147144 Ry :4F 001: 4F -25.886571912 Ry :5DD001: 5D* -6.544080372 Ry :5D 001: 5D -5.949200532 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368222278 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.862817 0.000000 7235096.741275 7238615.604092 :RTO002: 2 15.031839 0.000000 304.051896 319.083735 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1944232 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8749644 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367239 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14284 0.99868 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0419015 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8847444 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366771 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0077387 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001486 :DIS : CHARGE DISTANCE ( 0.0077387 for atom 1 spin 1) 0.0026787 :BIG check (qbig,qrms,qtot) 0.258D-02 0.316D-02 0.268D-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 12.77364 DISTAN 0.253D-01 % :CHARG: CLM CHARGE TOTAL 14.60713 DISTAN 0.983D-02 % :REDuction and DMIX in Broyd: 1.0937 0.2000 :INFO : Dynamic rescale 0.200D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 37 :INFO : Bounds 0.819D-01 0.200D+00 0.602D+01 0.819D-01 :DIRM : MEMORY 8/8 RESCALE 1.997 RED 0.989 PRED 0.021 NEXT 0.017 :INFO : DMIXM and Projections 0.819D-01 0.166D-01 :DIRP : |BROYD|= 0.231D-02 |PRATT|= 0.293D-02 ANGLE= 173.2 DEGREES :DIRB : |BROYD|= 0.341D-02 |PRATT|= 0.619D-02 ANGLE= 149.6 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0413946 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8851403 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367325 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.14288072 ------- UO2.scf0 -------- --------- :ITE067: 67. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14775E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75523E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5342255E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5342255E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6118338E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6118338E-02 :DEN : DENSITY INTEGRALS = -20903.03314183 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84916 -2.84916 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53437 -2.84916 -0.68522 v5,v5c,v5x -3.53437 -2.84916 -0.68522 :VZERY:v0,v0c,v0x -0.80634 0.00000 -0.80634 v5,v5c,v5x -0.80634 0.00000 -0.80634 :VZERX:v0,v0c,v0x -0.80634 0.00000 -0.80634 v5,v5c,v5x -0.80634 0.00000 -0.80634 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3964149 -0.6072599 -0.5552987 -0.5552987 -0.5552987 :EIG00006: -0.5086574 0.3288140 0.3288140 0.3288140 0.5608760 :EIG00011: 0.5608760 0.5608760 0.8881423 0.8881423 0.8881423 :EIG00016: 0.9278941 0.9595864 0.9595864 0.9595864 1.0314993 :EIG00021: 1.0566688 1.0566688 1.5874270 1.5874270 1.5874270 :EIG00026: 1.7916914 1.7916914 1.7916914 2.1804189 2.5138577 :EIG00031: 2.5138577 2.5682089 2.5682089 2.5682089 3.0447869 :EIG00036: 3.0447869 3.0447869 3.1679500 3.1679500 3.1679500 :EIG00041: 3.2673955 3.5607537 3.5607537 3.6900960 3.6900960 :EIG00046: 3.6900960 3.7027947 3.7027947 3.7027947 3.7102577 :EIG00051: 3.7102577 3.8457412 4.0136204 4.0285016 4.0285016 :EIG00056: 4.0285016 4.0937097 4.0937097 4.0937097 4.2878955 :EIG00061: 4.2878955 4.2878955 4.4365724 4.4365724 4.4365724 :EIG00066: 4.7346657 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3964149 -2.3964149 -1.0695145 -1.0695145 -0.6072599 -0.6072599 -0.5086608 -0.5086608 -0.3983071 -0.3983071 -0.3983071 -0.3983071 0.3268506 0.3268506 0.3268506 0.3268506 0.3319984 0.3319984 0.5538535 0.5538535 0.5629660 0.5629660 0.5629660 0.5629660 0.8617953 0.8617953 0.8811444 0.8811444 0.8811444 0.8811444 0.9445652 0.9445652 0.9627354 0.9627354 0.9627354 0.9627354 0.9754604 0.9754604 1.0314993 1.0314993 1.0549823 1.0549823 1.0549823 1.0549823 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.879836 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2190 0.4933 2.1636 0.0000 0.0000 0.0000 0.1113 0.3984 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3735 4.8489 -0.6582 0.0346 -0.5071 0.0152 -0.4779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4617 0.3700 0.5042 0.4587 0.4389 2.1484 0.8194 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536791 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5551 0.1333 -0.5279 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5142 4.4612 0.4911 0.0325 0.5719 0.0083 0.6016 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.146247 :SUM : SUM OF EIGENVALUES = -3.112950066 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97319906611 = 15.7721487125 sum_i Sigma_oo(i)*n(i)/2= 15.2542589905 *n/2= 17.2165662051 :EORB -0.532377711935 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698422346 Ry :2S 001: 2S -1588.898532727 Ry :2PP001: 2P* -1531.628797140 Ry :2P 001: 2P -1250.142386423 Ry :3S 001: 3S -400.293356826 Ry :3PP001: 3P* -374.364227059 Ry :3P 001: 3P -309.503376712 Ry :3DD001: 3D* -268.635988027 Ry :3D 001: 3D -255.486212159 Ry :4S 001: 4S -101.222289264 Ry :4PP001: 4P* -89.558867412 Ry :4P 001: 4P -72.649325529 Ry :4DD001: 4D* -54.131306720 Ry :4D 001: 4D -51.023608702 Ry :5S 001: 5S -21.667351835 Ry :5PP001: 5P* -17.147852087 Ry :5P 001: 5P -13.146584363 Ry :4FF001: 4F* -26.695972642 Ry :4F 001: 4F -25.886397789 Ry :5DD001: 5D* -6.543949482 Ry :5D 001: 5D -5.949073082 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368276596 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.784452 0.000000 7235096.730436 7238615.514888 :RTO002: 2 15.031806 0.000000 304.051847 319.083653 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1944976 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8745270 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367909 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14261 0.99868 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0413946 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8851403 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367325 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0083592 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001776 :DIS : CHARGE DISTANCE ( 0.0083592 for atom 1 spin 1) 0.0029048 :BIG check (qbig,qrms,qtot) 0.279D-02 0.341D-02 0.290D-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 12.77083 DISTAN 0.276D-01 % :CHARG: CLM CHARGE TOTAL 14.60714 DISTAN 0.106D-01 % :REDuction and DMIX in Broyd: 1.0932 0.2000 :INFO : Dynamic rescale 0.200D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 38 :INFO : Bounds 0.758D-01 0.200D+00 0.296D+01 0.758D-01 :DIRM : MEMORY 8/8 RESCALE 1.996 RED 1.081 PRED 0.017 NEXT 0.034 :INFO : DMIXM and Projections 0.758D-01 0.338D-01 :DIRP : |BROYD|= 0.362D-02 |PRATT|= 0.295D-02 ANGLE= 9.0 DEGREES :DIRB : |BROYD|= 0.542D-02 |PRATT|= 0.619D-02 ANGLE= 21.3 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0422058 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8845437 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366253 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.14302023 ------- UO2.scf0 -------- --------- :ITE068: 68. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14788E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75542E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5341232E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5341232E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6117112E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6117112E-02 :DEN : DENSITY INTEGRALS = -20903.00684142 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84972 -2.84972 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53498 -2.84972 -0.68526 v5,v5c,v5x -3.53498 -2.84972 -0.68526 :VZERY:v0,v0c,v0x -0.80641 0.00000 -0.80641 v5,v5c,v5x -0.80641 0.00000 -0.80641 :VZERX:v0,v0c,v0x -0.80641 0.00000 -0.80641 v5,v5c,v5x -0.80641 0.00000 -0.80641 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3965095 -0.6071226 -0.5553222 -0.5553222 -0.5553222 :EIG00006: -0.5085173 0.3289476 0.3289476 0.3289476 0.5609763 :EIG00011: 0.5609763 0.5609763 0.8880088 0.8880088 0.8880088 :EIG00016: 0.9277538 0.9594977 0.9594977 0.9594977 1.0316612 :EIG00021: 1.0567565 1.0567565 1.5874974 1.5874974 1.5874974 :EIG00026: 1.7918246 1.7918246 1.7918246 2.1805616 2.5139677 :EIG00031: 2.5139677 2.5683530 2.5683530 2.5683530 3.0448770 :EIG00036: 3.0448770 3.0448770 3.1680481 3.1680481 3.1680481 :EIG00041: 3.2675045 3.5608724 3.5608724 3.6902126 3.6902126 :EIG00046: 3.6902126 3.7029173 3.7029173 3.7029173 3.7104261 :EIG00051: 3.7104261 3.8458431 4.0137586 4.0286772 4.0286772 :EIG00056: 4.0286772 4.0938610 4.0938610 4.0938610 4.2880104 :EIG00061: 4.2880104 4.2880104 4.4366761 4.4366761 4.4366761 :EIG00066: 4.7347770 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3965095 -2.3965095 -1.0695732 -1.0695732 -0.6071226 -0.6071226 -0.5085206 -0.5085206 -0.3983186 -0.3983186 -0.3983186 -0.3983186 0.3269836 0.3269836 0.3269836 0.3269836 0.3321326 0.3321326 0.5539619 0.5539619 0.5630606 0.5630606 0.5630606 0.5630606 0.8616568 0.8616568 0.8810187 0.8810187 0.8810187 0.8810187 0.9444289 0.9444289 0.9626416 0.9626416 0.9626416 0.9626416 0.9753716 0.9753716 1.0316612 1.0316612 1.0550696 1.0550696 1.0550696 1.0550696 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.880674 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2191 0.4934 2.1642 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3736 4.8491 -0.6582 0.0346 -0.5070 0.0152 -0.4778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4617 0.3699 0.5043 0.4588 0.4390 2.1491 0.8193 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536690 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5550 0.1332 -0.5279 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5144 4.4611 0.4913 0.0325 0.5720 0.0083 0.6017 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.146733 :SUM : SUM OF EIGENVALUES = -3.111049098 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97319906611 = 15.7721487125 sum_i Sigma_oo(i)*n(i)/2= 15.2542589905 *n/2= 17.2165662051 :EORB -0.532377711935 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698848207 Ry :2S 001: 2S -1588.898960467 Ry :2PP001: 2P* -1531.629224545 Ry :2P 001: 2P -1250.142814120 Ry :3S 001: 3S -400.293774138 Ry :3PP001: 3P* -374.364646197 Ry :3P 001: 3P -309.503791059 Ry :3DD001: 3D* -268.636407889 Ry :3D 001: 3D -255.486630915 Ry :4S 001: 4S -101.222653052 Ry :4PP001: 4P* -89.559231766 Ry :4P 001: 4P -72.649681327 Ry :4DD001: 4D* -54.131663939 Ry :4D 001: 4D -51.023963582 Ry :5S 001: 5S -21.667657669 Ry :5PP001: 5P* -17.148152456 Ry :5P 001: 5P -13.146868380 Ry :4FF001: 4F* -26.696332584 Ry :4F 001: 4F -25.886756458 Ry :5DD001: 5D* -6.544210604 Ry :5D 001: 5D -5.949327213 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368199586 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.927737 0.000000 7235096.820136 7238615.747873 :RTO002: 2 15.031862 0.000000 304.051972 319.083834 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1943481 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8753661 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366896 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14309 0.99868 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0422058 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8845437 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366253 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0072173 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001406 :DIS : CHARGE DISTANCE ( 0.0072173 for atom 1 spin 1) 0.0024995 :BIG check (qbig,qrms,qtot) 0.241D-02 0.295D-02 0.250D-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 12.77558 DISTAN 0.238D-01 % :CHARG: CLM CHARGE TOTAL 14.60713 DISTAN 0.915D-02 % :REDuction and DMIX in Broyd: 1.0941 0.2000 :INFO : Dynamic rescale 0.192D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 39 :INFO : Bounds 0.878D-01 0.200D+00 0.898D+00 0.878D-01 :DIRM : MEMORY 8/8 RESCALE 1.920 RED 0.863 PRED 0.034 NEXT 0.111 :INFO : DMIXM and Projections 0.878D-01 0.111D+00 :DIRP : |BROYD|= 0.243D-01 |PRATT|= 0.284D-02 ANGLE= 4.2 DEGREES :DIRB : |BROYD|= 0.360D-01 |PRATT|= 0.614D-02 ANGLE= 25.6 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0477599 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8803406 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5359497 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.14269027 ------- UO2.scf0 -------- --------- :ITE069: 69. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14868E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75670E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5341874E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5341874E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6111826E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6111826E-02 :DEN : DENSITY INTEGRALS = -20902.88111657 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85324 -2.85324 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53886 -2.85324 -0.68561 v5,v5c,v5x -3.53886 -2.85324 -0.68561 :VZERY:v0,v0c,v0x -0.80693 0.00000 -0.80693 v5,v5c,v5x -0.80693 0.00000 -0.80693 :VZERX:v0,v0c,v0x -0.80693 0.00000 -0.80693 v5,v5c,v5x -0.80693 0.00000 -0.80693 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4440 E(BOTTOM)= -2.960 E(TOP)= -1.928 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.5990 E(BOTTOM)= -1.104 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3970706 -0.6061674 -0.5554401 -0.5554401 -0.5554401 :EIG00006: -0.5075378 0.3298670 0.3298670 0.3298670 0.5616873 :EIG00011: 0.5616873 0.5616873 0.8872311 0.8872311 0.8872311 :EIG00016: 0.9269741 0.9590073 0.9590073 0.9590073 1.0326964 :EIG00021: 1.0573462 1.0573462 1.5880143 1.5880143 1.5880143 :EIG00026: 1.7927000 1.7927000 1.7927000 2.1814213 2.5147108 :EIG00031: 2.5147108 2.5693291 2.5693291 2.5693291 3.0455024 :EIG00036: 3.0455024 3.0455024 3.1687279 3.1687279 3.1687279 :EIG00041: 3.2682779 3.5616340 3.5616340 3.6909832 3.6909832 :EIG00046: 3.6909832 3.7037570 3.7037570 3.7037570 3.7115563 :EIG00051: 3.7115563 3.8465474 4.0145921 4.0298169 4.0298169 :EIG00056: 4.0298169 4.0948603 4.0948603 4.0948603 4.2887918 :EIG00061: 4.2887918 4.2887918 4.4373476 4.4373476 4.4373476 :EIG00066: 4.7355762 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3970706 -2.3970706 -1.0699121 -1.0699121 -0.6061674 -0.6061674 -0.5075412 -0.5075412 -0.3983599 -0.3983599 -0.3983599 -0.3983599 0.3278999 0.3278999 0.3278999 0.3278999 0.3330569 0.3330569 0.5547269 0.5547269 0.5637346 0.5637346 0.5637346 0.5637346 0.8608574 0.8608574 0.8802922 0.8802922 0.8802922 0.8802922 0.9436647 0.9436647 0.9621190 0.9621190 0.9621190 0.9621190 0.9748770 0.9748770 1.0326964 1.0326964 1.0556573 1.0556573 1.0556573 1.0556573 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.885848 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9885 5.2197 0.4939 2.1681 0.0000 0.0000 0.0000 0.1114 0.3989 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9246 -2.3742 4.8505 -0.6582 0.0346 -0.5061 0.0152 -0.4769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4628 0.3693 0.5051 0.4593 0.4398 2.1529 0.8188 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.535905 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5937 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5540 0.1329 -0.5280 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5151 4.4608 0.4921 0.0324 0.5722 0.0083 0.6019 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.149549 :SUM : SUM OF EIGENVALUES = -3.097512225 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97319906611 = 15.7721487125 sum_i Sigma_oo(i)*n(i)/2= 15.2542589905 *n/2= 17.2165662051 :EORB -0.532377711935 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.700494027 Ry :2S 001: 2S -1588.900750087 Ry :2PP001: 2P* -1531.630980405 Ry :2P 001: 2P -1250.144601877 Ry :3S 001: 3S -400.295721094 Ry :3PP001: 3P* -374.366584511 Ry :3P 001: 3P -309.505738120 Ry :3DD001: 3D* -268.638344357 Ry :3D 001: 3D -255.488572532 Ry :4S 001: 4S -101.224531948 Ry :4PP001: 4P* -89.561110391 Ry :4P 001: 4P -72.651541853 Ry :4DD001: 4D* -54.133527308 Ry :4D 001: 4D -51.025822390 Ry :5S 001: 5S -21.669381709 Ry :5PP001: 5P* -17.149850581 Ry :5P 001: 5P -13.148489492 Ry :4FF001: 4F* -26.698213655 Ry :4F 001: 4F -25.888634837 Ry :5DD001: 5D* -6.545712996 Ry :5D 001: 5D -5.950793182 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367428010 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.787465 0.000000 7235096.915709 7238616.703173 :RTO002: 2 15.032021 0.000000 304.052052 319.084072 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1935592 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8805460 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5359051 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14592 0.99865 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0477599 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8803406 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5359497 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003323 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001949 :DIS : CHARGE DISTANCE ( 0.0003323 for atom 1 spin 1) 0.0002407 :BIG check (qbig,qrms,qtot) 0.111D-03 0.176D-03 0.241D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.80792 DISTAN 0.118D-02 % :CHARG: CLM CHARGE TOTAL 14.60705 DISTAN 0.110D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.199D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 40 :INFO : Bounds 0.176D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 1.987 RED 0.108 PRED 0.111 NEXT 0.996 :INFO : DMIXM and Projections 0.100D+00 0.996D+00 :DIRP : |BROYD|= 0.279D-03 |PRATT|= 0.167D-03 ANGLE= 10.7 DEGREES :DIRB : |BROYD|= 0.811D-03 |PRATT|= 0.763D-03 ANGLE= 16.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0477274 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8803715 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5359505 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.14084131 ------- UO2.scf0 -------- --------- :ITE070: 70. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14867E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75668E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5341524E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5341524E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6111951E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6111951E-02 :DEN : DENSITY INTEGRALS = -20902.88370275 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85319 -2.85319 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53880 -2.85319 -0.68561 v5,v5c,v5x -3.53880 -2.85319 -0.68561 :VZERY:v0,v0c,v0x -0.80693 0.00000 -0.80693 v5,v5c,v5x -0.80693 0.00000 -0.80693 :VZERX:v0,v0c,v0x -0.80693 0.00000 -0.80693 v5,v5c,v5x -0.80693 0.00000 -0.80693 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4440 E(BOTTOM)= -2.960 E(TOP)= -1.928 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.5990 E(BOTTOM)= -1.104 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3970715 -0.6061864 -0.5554449 -0.5554449 -0.5554449 :EIG00006: -0.5075580 0.3298502 0.3298502 0.3298502 0.5616706 :EIG00011: 0.5616706 0.5616706 0.8872336 0.8872336 0.8872336 :EIG00016: 0.9269800 0.9590029 0.9590029 0.9590029 1.0326810 :EIG00021: 1.0573354 1.0573354 1.5880008 1.5880008 1.5880008 :EIG00026: 1.7926865 1.7926865 1.7926865 2.1814091 2.5146986 :EIG00031: 2.5146986 2.5693146 2.5693146 2.5693146 3.0454904 :EIG00036: 3.0454904 3.0454904 3.1687173 3.1687173 3.1687173 :EIG00041: 3.2682640 3.5616215 3.5616215 3.6909713 3.6909713 :EIG00046: 3.6909713 3.7037441 3.7037441 3.7037441 3.7115405 :EIG00051: 3.7115405 3.8465360 4.0145806 4.0298009 4.0298009 :EIG00056: 4.0298009 4.0948465 4.0948465 4.0948465 4.2887803 :EIG00061: 4.2887803 4.2887803 4.4373356 4.4373356 4.4373356 :EIG00066: 4.7355647 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3970715 -2.3970715 -1.0699150 -1.0699150 -0.6061864 -0.6061864 -0.5075614 -0.5075614 -0.3983653 -0.3983653 -0.3983653 -0.3983653 0.3278831 0.3278831 0.3278831 0.3278831 0.3330400 0.3330400 0.5547096 0.5547096 0.5637183 0.5637183 0.5637183 0.5637183 0.8608608 0.8608608 0.8802935 0.8802935 0.8802935 0.8802935 0.9436698 0.9436698 0.9621155 0.9621155 0.9621155 0.9621155 0.9748728 0.9748728 1.0326810 1.0326810 1.0556464 1.0556464 1.0556464 1.0556464 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.880791 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9885 5.2197 0.4939 2.1631 0.0000 0.0000 0.0000 0.1114 0.3989 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9246 -2.3742 4.8505 -0.6582 0.0346 -0.5061 0.0152 -0.4769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4623 0.3693 0.5051 0.4593 0.4400 2.1479 0.8187 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.535858 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5936 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5540 0.1329 -0.5280 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5152 4.4607 0.4921 0.0324 0.5721 0.0083 0.6018 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.144113 :SUM : SUM OF EIGENVALUES = -3.102679446 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.98703329508 = 15.7789206333 sum_i Sigma_oo(i)*n(i)/2= 15.2697454884 *n/2= 17.2314760867 :EORB -0.53245677095 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.700421301 Ry :2S 001: 2S -1588.900682722 Ry :2PP001: 2P* -1531.630911669 Ry :2P 001: 2P -1250.144534449 Ry :3S 001: 3S -400.295665251 Ry :3PP001: 3P* -374.366527573 Ry :3P 001: 3P -309.505683439 Ry :3DD001: 3D* -268.638287012 Ry :3D 001: 3D -255.488515864 Ry :4S 001: 4S -101.224495067 Ry :4PP001: 4P* -89.561073275 Ry :4P 001: 4P -72.651507827 Ry :4DD001: 4D* -54.133492807 Ry :4D 001: 4D -51.025788765 Ry :5S 001: 5S -21.669364536 Ry :5PP001: 5P* -17.149834298 Ry :5P 001: 5P -13.148475784 Ry :4FF001: 4F* -26.698178861 Ry :4F 001: 4F -25.888600487 Ry :5DD001: 5D* -6.545701766 Ry :5D 001: 5D -5.950782687 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367459151 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.770237 0.000000 7235096.882891 7238616.653127 :RTO002: 2 15.031964 0.000000 304.052053 319.084018 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1932747 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8754885 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5358582 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14048 0.99870 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0477274 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8803715 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5359505 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039991 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001700 :DIS : CHARGE DISTANCE ( 0.0039991 for atom 1 spin 1) 0.0014464 :BIG check (qbig,qrms,qtot) 0.133D-02 0.164D-02 0.145D-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 12.80757 DISTAN 0.123D-01 % :CHARG: CLM CHARGE TOTAL 14.60705 DISTAN 0.510D-02 % :REDuction and DMIX in Broyd: 1.0967 0.2000 :INFO : Dynamic rescale 0.199D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 41 :INFO : Bounds 0.502D-01 0.200D+00 0.525D+00 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 1.994 RED 5.086 PRED 0.996 NEXT 0.191 :INFO : DMIXM and Projections 0.502D-01 0.191D+00 :DIRP : |BROYD|= 0.685D-02 |PRATT|= 0.874D-03 ANGLE= 5.4 DEGREES :DIRB : |BROYD|= 0.101D-01 |PRATT|= 0.194D-02 ANGLE= 26.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0492541 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8792150 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5357654 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.14576025 ------- UO2.scf0 -------- --------- :ITE071: 71. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14889E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75703E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5341356E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5341356E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6110424E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6110424E-02 :DEN : DENSITY INTEGRALS = -20902.84680051 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85417 -2.85417 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53987 -2.85417 -0.68570 v5,v5c,v5x -3.53987 -2.85417 -0.68570 :VZERY:v0,v0c,v0x -0.80707 0.00000 -0.80707 v5,v5c,v5x -0.80707 0.00000 -0.80707 :VZERX:v0,v0c,v0x -0.80707 0.00000 -0.80707 v5,v5c,v5x -0.80707 0.00000 -0.80707 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4440 E(BOTTOM)= -2.960 E(TOP)= -1.928 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.5990 E(BOTTOM)= -1.104 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3972366 -0.6059314 -0.5554856 -0.5554856 -0.5554856 :EIG00006: -0.5072970 0.3300963 0.3300963 0.3300963 0.5618578 :EIG00011: 0.5618578 0.5618578 0.8870067 0.8870067 0.8870067 :EIG00016: 0.9267492 0.9588561 0.9588561 0.9588561 1.0329664 :EIG00021: 1.0574933 1.0574933 1.5881339 1.5881339 1.5881339 :EIG00026: 1.7929252 1.7929252 1.7929252 2.1816515 2.5148988 :EIG00031: 2.5148988 2.5695781 2.5695781 2.5695781 3.0456563 :EIG00036: 3.0456563 3.0456563 3.1688989 3.1688989 3.1688989 :EIG00041: 3.2684704 3.5618293 3.5618293 3.6911797 3.6911797 :EIG00046: 3.6911797 3.7039695 3.7039695 3.7039695 3.7118473 :EIG00051: 3.7118473 3.8467254 4.0148153 4.0301136 4.0301136 :EIG00056: 4.0301136 4.0951186 4.0951186 4.0951186 4.2889906 :EIG00061: 4.2889906 4.2889906 4.4375193 4.4375193 4.4375193 :EIG00066: 4.7357770 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3972366 -2.3972366 -1.0700176 -1.0700176 -0.6059314 -0.6059314 -0.5073004 -0.5073004 -0.3983847 -0.3983847 -0.3983847 -0.3983847 0.3281284 0.3281284 0.3281284 0.3281284 0.3332875 0.3332875 0.5549116 0.5549116 0.5638951 0.5638951 0.5638951 0.5638951 0.8606271 0.8606271 0.8800808 0.8800808 0.8800808 0.8800808 0.9434441 0.9434441 0.9619598 0.9619598 0.9619598 0.9619598 0.9747250 0.9747250 1.0329664 1.0329664 1.0558038 1.0558038 1.0558038 1.0558038 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.882287 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9885 5.2199 0.4941 2.1642 0.0000 0.0000 0.0000 0.1114 0.3990 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9246 -2.3744 4.8508 -0.6583 0.0346 -0.5059 0.0152 -0.4767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4625 0.3691 0.5053 0.4594 0.4402 2.1490 0.8185 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.535651 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5935 0.0594 0.0170 0.0000 0.0000 0.0000 0.0196 0.0564 0.0000 0.0000 0.0000 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: 1.8374 -0.5538 0.1328 -0.5280 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5154 4.4606 0.4923 0.0324 0.5722 0.0083 0.6019 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.144953 :SUM : SUM OF EIGENVALUES = -3.099121289 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.98703329508 = 15.7789206333 sum_i Sigma_oo(i)*n(i)/2= 15.2697454884 *n/2= 17.2314760867 :EORB -0.53245677095 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.700914871 Ry :2S 001: 2S -1588.901211610 Ry :2PP001: 2P* -1531.631432251 Ry :2P 001: 2P -1250.145062875 Ry :3S 001: 3S -400.296230900 Ry :3PP001: 3P* -374.367091444 Ry :3P 001: 3P -309.506248579 Ry :3DD001: 3D* -268.638850542 Ry :3D 001: 3D -255.489080460 Ry :4S 001: 4S -101.225035045 Ry :4PP001: 4P* -89.561613291 Ry :4P 001: 4P -72.652042200 Ry :4DD001: 4D* -54.134028113 Ry :4D 001: 4D -51.026322635 Ry :5S 001: 5S -21.669859020 Ry :5PP001: 5P* -17.150321471 Ry :5P 001: 5P -13.148941136 Ry :4FF001: 4F* -26.698718991 Ry :4F 001: 4F -25.889139771 Ry :5DD001: 5D* -6.546133447 Ry :5D 001: 5D -5.951204030 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367274156 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3520.016029 0.000000 7235096.920786 7238616.936815 :RTO002: 2 15.032041 0.000000 304.052120 319.084162 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1930333 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8769862 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5356511 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14132 0.99869 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0492541 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8792150 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5357654 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019559 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002364 :DIS : CHARGE DISTANCE ( 0.0019559 for atom 1 spin 1) 0.0008096 :BIG check (qbig,qrms,qtot) 0.652D-03 0.810D-03 0.810D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.81642 DISTAN 0.545D-02 % :CHARG: CLM CHARGE TOTAL 14.60703 DISTAN 0.262D-02 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.202D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 42 :INFO : Bounds 0.100D+00 0.200D+00 0.274D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.019 RED 0.500 PRED 0.191 NEXT 0.365 :INFO : DMIXM and Projections 0.100D+00 0.365D+00 :DIRP : |BROYD|= 0.280D-02 |PRATT|= 0.785D-03 ANGLE= 7.6 DEGREES :DIRB : |BROYD|= 0.446D-02 |PRATT|= 0.195D-02 ANGLE= 26.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0499211 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8787078 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5356855 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.14519743 ------- UO2.scf0 -------- --------- :ITE072: 72. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14898E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75717E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340704E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340704E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6109826E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6109826E-02 :DEN : DENSITY INTEGRALS = -20902.83063758 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85456 -2.85456 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54029 -2.85456 -0.68574 v5,v5c,v5x -3.54029 -2.85456 -0.68574 :VZERY:v0,v0c,v0x -0.80713 0.00000 -0.80713 v5,v5c,v5x -0.80713 0.00000 -0.80713 :VZERX:v0,v0c,v0x -0.80713 0.00000 -0.80713 v5,v5c,v5x -0.80713 0.00000 -0.80713 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4445 E(BOTTOM)= -2.961 E(TOP)= -1.928 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.5990 E(BOTTOM)= -1.104 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3973278 -0.6058493 -0.5555215 -0.5555215 -0.5555215 :EIG00006: -0.5072147 0.3301786 0.3301786 0.3301786 0.5619117 :EIG00011: 0.5619117 0.5619117 0.8868891 0.8868891 0.8868891 :EIG00016: 0.9266271 0.9587687 0.9587687 0.9587687 1.0330778 :EIG00021: 1.0575474 1.0575474 1.5881648 1.5881648 1.5881648 :EIG00026: 1.7930156 1.7930156 1.7930156 2.1817511 2.5149706 :EIG00031: 2.5149706 2.5696744 2.5696744 2.5696744 3.0457090 :EIG00036: 3.0457090 3.0457090 3.1689628 3.1689628 3.1689628 :EIG00041: 3.2685367 3.5619068 3.5619068 3.6912563 3.6912563 :EIG00046: 3.6912563 3.7040498 3.7040498 3.7040498 3.7119629 :EIG00051: 3.7119629 3.8467926 4.0149117 4.0302353 4.0302353 :EIG00056: 4.0302353 4.0952228 4.0952228 4.0952228 4.2890673 :EIG00061: 4.2890673 4.2890673 4.4375856 4.4375856 4.4375856 :EIG00066: 4.7358509 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3973278 -2.3973278 -1.0700811 -1.0700811 -0.6058493 -0.6058493 -0.5072181 -0.5072181 -0.3984111 -0.3984111 -0.3984111 -0.3984111 0.3282103 0.3282103 0.3282103 0.3282103 0.3333702 0.3333702 0.5549714 0.5549714 0.5639449 0.5639449 0.5639449 0.5639449 0.8605058 0.8605058 0.8799685 0.8799685 0.8799685 0.8799685 0.9433248 0.9433248 0.9618690 0.9618690 0.9618690 0.9618690 0.9746377 0.9746377 1.0330778 1.0330778 1.0558576 1.0558576 1.0558576 1.0558576 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.882984 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9885 5.2200 0.4941 2.1648 0.0000 0.0000 0.0000 0.1114 0.3991 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9246 -2.3745 4.8510 -0.6583 0.0346 -0.5058 0.0152 -0.4767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4627 0.3690 0.5054 0.4595 0.4403 2.1496 0.8185 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.535611 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5934 0.0594 0.0170 0.0000 0.0000 0.0000 0.0196 0.0564 0.0000 0.0000 0.0000 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: 1.8374 -0.5537 0.1328 -0.5281 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5155 4.4606 0.4924 0.0324 0.5722 0.0083 0.6019 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.145403 :SUM : SUM OF EIGENVALUES = -3.098135716 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.98703329508 = 15.7789206333 sum_i Sigma_oo(i)*n(i)/2= 15.2697454884 *n/2= 17.2314760867 :EORB -0.53245677095 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.701087730 Ry :2S 001: 2S -1588.901404152 Ry :2PP001: 2P* -1531.631620025 Ry :2P 001: 2P -1250.145255170 Ry :3S 001: 3S -400.296449554 Ry :3PP001: 3P* -374.367308397 Ry :3P 001: 3P -309.506468011 Ry :3DD001: 3D* -268.639066971 Ry :3D 001: 3D -255.489297942 Ry :4S 001: 4S -101.225259956 Ry :4PP001: 4P* -89.561838020 Ry :4P 001: 4P -72.652267717 Ry :4DD001: 4D* -54.134253599 Ry :4D 001: 4D -51.026548431 Ry :5S 001: 5S -21.670086582 Ry :5PP001: 5P* -17.150546750 Ry :5P 001: 5P -13.149159399 Ry :4FF001: 4F* -26.698946334 Ry :4F 001: 4F -25.889367204 Ry :5DD001: 5D* -6.546338731 Ry :5D 001: 5D -5.951405282 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367268908 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3520.104870 0.000000 7235096.905172 7238617.010042 :RTO002: 2 15.032202 0.000000 304.052213 319.084415 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1928658 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8776841 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5356111 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14177 0.99869 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0499211 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8787078 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5356855 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009963 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001726 :DIS : CHARGE DISTANCE ( 0.0009963 for atom 1 spin 1) 0.0004472 :BIG check (qbig,qrms,qtot) 0.332D-03 0.419D-03 0.447D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.82000 DISTAN 0.251D-02 % :CHARG: CLM CHARGE TOTAL 14.60702 DISTAN 0.151D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.206D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 43 :INFO : Bounds 0.180D+00 0.200D+00 0.249D+00 0.180D+00 :DIRM : MEMORY 8/8 RESCALE 2.065 RED 0.557 PRED 0.365 NEXT 0.401 :INFO : DMIXM and Projections 0.180D+00 0.401D+00 :DIRP : |BROYD|= 0.118D-01 |PRATT|= 0.663D-03 ANGLE= 15.3 DEGREES :DIRB : |BROYD|= 0.184D-01 |PRATT|= 0.195D-02 ANGLE= 33.0 DEGREES MSEC1 MIXING SCHEME WITH 0.180 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0526133 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8766864 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5353501 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.14487199 ------- UO2.scf0 -------- --------- :ITE073: 73. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14931E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75774E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5337016E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5337016E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6107047E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6107047E-02 :DEN : DENSITY INTEGRALS = -20902.76742249 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85610 -2.85610 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54196 -2.85610 -0.68586 v5,v5c,v5x -3.54196 -2.85610 -0.68586 :VZERY:v0,v0c,v0x -0.80736 0.00000 -0.80736 v5,v5c,v5x -0.80736 0.00000 -0.80736 :VZERX:v0,v0c,v0x -0.80736 0.00000 -0.80736 v5,v5c,v5x -0.80736 0.00000 -0.80736 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4445 E(BOTTOM)= -2.961 E(TOP)= -1.928 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.5990 E(BOTTOM)= -1.104 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3976914 -0.6055040 -0.5556646 -0.5556646 -0.5556646 :EIG00006: -0.5068661 0.3305197 0.3305197 0.3305197 0.5621410 :EIG00011: 0.5621410 0.5621410 0.8864208 0.8864208 0.8864208 :EIG00016: 0.9261453 0.9584236 0.9584236 0.9584236 1.0335348 :EIG00021: 1.0577618 1.0577618 1.5883015 1.5883015 1.5883015 :EIG00026: 1.7933790 1.7933790 1.7933790 2.1821724 2.5152569 :EIG00031: 2.5152569 2.5700621 2.5700621 2.5700621 3.0459254 :EIG00036: 3.0459254 3.0459254 3.1692162 3.1692162 3.1692162 :EIG00041: 3.2688106 3.5622172 3.5622172 3.6915603 3.6915603 :EIG00046: 3.6915603 3.7043733 3.7043733 3.7043733 3.7124292 :EIG00051: 3.7124292 3.8470623 4.0153172 4.0307293 4.0307293 :EIG00056: 4.0307293 4.0956397 4.0956397 4.0956397 4.2893717 :EIG00061: 4.2893717 4.2893717 4.4378639 4.4378639 4.4378639 :EIG00066: 4.7361453 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3976914 -2.3976914 -1.0703343 -1.0703343 -0.6055040 -0.6055040 -0.5068695 -0.5068695 -0.3985164 -0.3985164 -0.3985164 -0.3985164 0.3285501 0.3285501 0.3285501 0.3285501 0.3337133 0.3337133 0.5552253 0.5552253 0.5641571 0.5641571 0.5641571 0.5641571 0.8600241 0.8600241 0.8795220 0.8795220 0.8795220 0.8795220 0.9428535 0.9428535 0.9615106 0.9615106 0.9615106 0.9615106 0.9742925 0.9742925 1.0335348 1.0335348 1.0560708 1.0560708 1.0560708 1.0560708 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.895280 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9885 5.2203 0.4943 2.1765 0.0000 0.0000 0.0000 0.1115 0.3992 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9247 -2.3748 4.8517 -0.6584 0.0346 -0.5055 0.0152 -0.4764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4632 0.3687 0.5057 0.4597 0.4405 2.1613 0.8180 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.535438 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8591 4.5932 0.0594 0.0170 0.0000 0.0000 0.0000 0.0196 0.0564 0.0000 0.0000 0.0000 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: 1.8374 -0.5534 0.1327 -0.5282 0.0270 -0.6708 0.0087 -0.7512 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: 0.0218 0.5156 4.4606 0.4927 0.0324 0.5726 0.0083 0.6022 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.157638 :SUM : SUM OF EIGENVALUES = -3.085061933 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.99608205474 = 15.7831442069 sum_i Sigma_oo(i)*n(i)/2= 15.2798345618 *n/2= 17.221190947 :EORB -0.531035755433 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.701765827 Ry :2S 001: 2S -1588.902159337 Ry :2PP001: 2P* -1531.632356404 Ry :2P 001: 2P -1250.146009355 Ry :3S 001: 3S -400.297309028 Ry :3PP001: 3P* -374.368160998 Ry :3P 001: 3P -309.507330793 Ry :3DD001: 3D* -268.639917398 Ry :3D 001: 3D -255.490152630 Ry :4S 001: 4S -101.226149215 Ry :4PP001: 4P* -89.562726512 Ry :4P 001: 4P -72.653160343 Ry :4DD001: 4D* -54.135145961 Ry :4D 001: 4D -51.027442311 Ry :5S 001: 5S -21.670993012 Ry :5PP001: 5P* -17.151444291 Ry :5P 001: 5P -13.150029538 Ry :4FF001: 4F* -26.699845803 Ry :4F 001: 4F -25.890267172 Ry :5DD001: 5D* -6.547157372 Ry :5D 001: 5D -5.952207912 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367150420 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3520.536289 0.000000 7235096.837778 7238617.374068 :RTO002: 2 15.032691 0.000000 304.052425 319.085116 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1931523 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8899830 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5354379 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15401 0.99858 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0526133 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8766864 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5353501 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0103676 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001466 :DIS : CHARGE DISTANCE ( 0.0103676 for atom 1 spin 1) 0.0035536 :BIG check (qbig,qrms,qtot) 0.346D-02 0.423D-02 0.355D-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 12.83467 DISTAN 0.348D-01 % :CHARG: CLM CHARGE TOTAL 14.60699 DISTAN 0.129D-01 % :REDuction and DMIX in Broyd: 1.0916 0.2000 :INFO : Dynamic rescale 0.206D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 44 :INFO : Bounds 0.901D-01 0.200D+00 0.342D+01 0.901D-01 :DIRM : MEMORY 8/8 RESCALE 2.060 RED 9.320 PRED 0.401 NEXT 0.029 :INFO : DMIXM and Projections 0.901D-01 0.293D-01 :DIRP : |BROYD|= 0.232D-01 |PRATT|= 0.459D-02 ANGLE= 3.8 DEGREES :DIRB : |BROYD|= 0.339D-01 |PRATT|= 0.910D-02 ANGLE= 23.2 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0475316 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8805106 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5359789 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13328346 ------- UO2.scf0 -------- --------- :ITE074: 74. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14860E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75660E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339032E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339032E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6112100E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6112100E-02 :DEN : DENSITY INTEGRALS = -20902.88640591 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85294 -2.85294 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53852 -2.85294 -0.68557 v5,v5c,v5x -3.53852 -2.85294 -0.68557 :VZERY:v0,v0c,v0x -0.80690 0.00000 -0.80690 v5,v5c,v5x -0.80690 0.00000 -0.80690 :VZERX:v0,v0c,v0x -0.80690 0.00000 -0.80690 v5,v5c,v5x -0.80690 0.00000 -0.80690 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4440 E(BOTTOM)= -2.960 E(TOP)= -1.928 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3971245 -0.6063021 -0.5555079 -0.5555079 -0.5555079 :EIG00006: -0.5076800 0.3297442 0.3297442 0.3297442 0.5615643 :EIG00011: 0.5615643 0.5615643 0.8871886 0.8871886 0.8871886 :EIG00016: 0.9269272 0.9589373 0.9589373 0.9589373 1.0326076 :EIG00021: 1.0572608 1.0572608 1.5878998 1.5878998 1.5878998 :EIG00026: 1.7926089 1.7926089 1.7926089 2.1813705 2.5146182 :EIG00031: 2.5146182 2.5692194 2.5692194 2.5692194 3.0454041 :EIG00036: 3.0454041 3.0454041 3.1686373 3.1686373 3.1686373 :EIG00041: 3.2681691 3.5615476 3.5615476 3.6908927 3.6908927 :EIG00046: 3.6908927 3.7036546 3.7036546 3.7036546 3.7114434 :EIG00051: 3.7114434 3.8464599 4.0145412 4.0297156 4.0297156 :EIG00056: 4.0297156 4.0947618 4.0947618 4.0947618 4.2886980 :EIG00061: 4.2886980 4.2886980 4.4372686 4.4372686 4.4372686 :EIG00066: 4.7354699 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3971245 -2.3971245 -1.0699732 -1.0699732 -0.6063021 -0.6063021 -0.5076834 -0.5076834 -0.3984302 -0.3984302 -0.3984302 -0.3984302 0.3277774 0.3277774 0.3277774 0.3277774 0.3329337 0.3329337 0.5546005 0.5546005 0.5636138 0.5636138 0.5636138 0.5636138 0.8608146 0.8608146 0.8802447 0.8802447 0.8802447 0.8802447 0.9436183 0.9436183 0.9620525 0.9620525 0.9620525 0.9620525 0.9748088 0.9748088 1.0326076 1.0326076 1.0555717 1.0555717 1.0555718 1.0555718 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.890312 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9885 5.2197 0.4939 2.1726 0.0000 0.0000 0.0000 0.1114 0.3989 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9246 -2.3742 4.8504 -0.6583 0.0346 -0.5063 0.0152 -0.4771 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4625 0.3693 0.5051 0.4593 0.4398 2.1575 0.8186 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536035 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5938 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5542 0.1329 -0.5281 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5150 4.4608 0.4920 0.0325 0.5724 0.0083 0.6020 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.154756 :SUM : SUM OF EIGENVALUES = -3.096003384 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.99608205474 = 15.7831442069 sum_i Sigma_oo(i)*n(i)/2= 15.2798345618 *n/2= 17.221190947 :EORB -0.531035755433 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.700259642 Ry :2S 001: 2S -1588.900527075 Ry :2PP001: 2P* -1531.630754102 Ry :2P 001: 2P -1250.144378731 Ry :3S 001: 3S -400.295532713 Ry :3PP001: 3P* -374.366392702 Ry :3P 001: 3P -309.505553807 Ry :3DD001: 3D* -268.638151081 Ry :3D 001: 3D -255.488381444 Ry :4S 001: 4S -101.224417146 Ry :4PP001: 4P* -89.560994788 Ry :4P 001: 4P -72.651440007 Ry :4DD001: 4D* -54.133423557 Ry :4D 001: 4D -51.025722573 Ry :5S 001: 5S -21.669361988 Ry :5PP001: 5P* -17.149835347 Ry :5P 001: 5P -13.148486871 Ry :4FF001: 4F* -26.698108146 Ry :4F 001: 4F -25.888531278 Ry :5DD001: 5D* -6.545721461 Ry :5D 001: 5D -5.950804872 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367666659 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.747003 0.000000 7235096.784493 7238616.531497 :RTO002: 2 15.032242 0.000000 304.052171 319.084412 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1940440 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8850090 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5360349 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15112 0.99860 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0475316 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8805106 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5359789 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0034699 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000831 :DIS : CHARGE DISTANCE ( 0.0034699 for atom 1 spin 1) 0.0012120 :BIG check (qbig,qrms,qtot) 0.116D-02 0.142D-02 0.121D-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 12.80564 DISTAN 0.120D-01 % :CHARG: CLM CHARGE TOTAL 14.60706 DISTAN 0.426D-02 % :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.205D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 45 :INFO : Bounds 0.180D+00 0.200D+00 0.144D+01 0.180D+00 :DIRM : MEMORY 8/8 RESCALE 2.048 RED 0.334 PRED 0.029 NEXT 0.069 :INFO : DMIXM and Projections 0.180D+00 0.693D-01 :DIRP : |BROYD|= 0.908D-02 |PRATT|= 0.315D-02 ANGLE= 3.7 DEGREES :DIRB : |BROYD|= 0.132D-01 |PRATT|= 0.608D-02 ANGLE= 22.9 DEGREES MSEC1 MIXING SCHEME WITH 0.180 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0455421 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8820045 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5362267 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13523719 ------- UO2.scf0 -------- --------- :ITE075: 75. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14831E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75615E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339522E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339522E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6113842E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6113842E-02 :DEN : DENSITY INTEGRALS = -20902.92915071 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85170 -2.85170 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53717 -2.85170 -0.68547 v5,v5c,v5x -3.53717 -2.85170 -0.68547 :VZERY:v0,v0c,v0x -0.80672 0.00000 -0.80672 v5,v5c,v5x -0.80672 0.00000 -0.80672 :VZERX:v0,v0c,v0x -0.80672 0.00000 -0.80672 v5,v5c,v5x -0.80672 0.00000 -0.80672 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3969220 -0.6066139 -0.5554613 -0.5554613 -0.5554613 :EIG00006: -0.5079970 0.3294396 0.3294396 0.3294396 0.5613353 :EIG00011: 0.5613353 0.5613353 0.8874659 0.8874659 0.8874659 :EIG00016: 0.9272092 0.9591198 0.9591198 0.9591198 1.0322421 :EIG00021: 1.0570562 1.0570562 1.5877367 1.5877367 1.5877367 :EIG00026: 1.7923014 1.7923014 1.7923014 2.1810536 2.5143618 :EIG00031: 2.5143618 2.5688855 2.5688855 2.5688855 3.0451930 :EIG00036: 3.0451930 3.0451930 3.1684015 3.1684015 3.1684015 :EIG00041: 3.2679101 3.5612772 3.5612772 3.6906255 3.6906255 :EIG00046: 3.6906255 3.7033678 3.7033678 3.7033678 3.7110555 :EIG00051: 3.7110555 3.8462151 4.0142333 4.0293151 4.0293151 :EIG00056: 4.0293151 4.0944137 4.0944137 4.0944137 4.2884264 :EIG00061: 4.2884264 4.2884264 4.4370251 4.4370251 4.4370251 :EIG00066: 4.7351960 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3969220 -2.3969220 -1.0698489 -1.0698489 -0.6066139 -0.6066139 -0.5080004 -0.5080004 -0.3984106 -0.3984106 -0.3984106 -0.3984106 0.3274738 0.3274738 0.3274738 0.3274738 0.3326275 0.3326275 0.5543536 0.5543536 0.5633973 0.5633973 0.5633973 0.5633973 0.8611002 0.8611002 0.8805052 0.8805052 0.8805052 0.8805052 0.9438940 0.9438940 0.9622455 0.9622455 0.9622455 0.9622455 0.9749919 0.9749919 1.0322421 1.0322421 1.0553680 1.0553680 1.0553680 1.0553680 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.888482 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2195 0.4937 2.1712 0.0000 0.0000 0.0000 0.1114 0.3987 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9246 -2.3740 4.8500 -0.6583 0.0346 -0.5065 0.0152 -0.4773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4621 0.3695 0.5048 0.4591 0.4395 2.1561 0.8188 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536255 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5940 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5545 0.1330 -0.5280 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5147 4.4609 0.4917 0.0325 0.5723 0.0083 0.6019 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.153731 :SUM : SUM OF EIGENVALUES = -3.100380547 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.99608205474 = 15.7831442069 sum_i Sigma_oo(i)*n(i)/2= 15.2798345618 *n/2= 17.221190947 :EORB -0.531035755433 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699726790 Ry :2S 001: 2S -1588.899944167 Ry :2PP001: 2P* -1531.630183060 Ry :2P 001: 2P -1250.143796464 Ry :3S 001: 3S -400.294891500 Ry :3PP001: 3P* -374.365754890 Ry :3P 001: 3P -309.504911975 Ry :3DD001: 3D* -268.637514120 Ry :3D 001: 3D -255.487742423 Ry :4S 001: 4S -101.223787186 Ry :4PP001: 4P* -89.560365027 Ry :4P 001: 4P -72.650813759 Ry :4DD001: 4D* -54.132796633 Ry :4D 001: 4D -51.025096427 Ry :5S 001: 5S -21.668764194 Ry :5PP001: 5P* -17.149245499 Ry :5P 001: 5P -13.147920892 Ry :4FF001: 4F* -26.697475454 Ry :4F 001: 4F -25.887899130 Ry :5DD001: 5D* -6.545194594 Ry :5D 001: 5D -5.950290072 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367854134 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.460938 0.000000 7235096.775565 7238616.236502 :RTO002: 2 15.032021 0.000000 304.052056 319.084077 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1944065 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8831777 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5362553 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15009 0.99861 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0455421 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8820045 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5362267 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008896 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000531 :DIS : CHARGE DISTANCE ( 0.0008896 for atom 1 spin 1) 0.0003319 :BIG check (qbig,qrms,qtot) 0.297D-03 0.364D-03 0.332D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.79422 DISTAN 0.332D-02 % :CHARG: CLM CHARGE TOTAL 14.60708 DISTAN 0.105D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.202D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 46 :INFO : Bounds 0.360D+00 0.200D+00 0.769D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.020 RED 0.255 PRED 0.069 NEXT 0.130 :INFO : DMIXM and Projections 0.200D+00 0.130D+00 :DIRP : |BROYD|= 0.528D-02 |PRATT|= 0.951D-03 ANGLE= 4.4 DEGREES :DIRB : |BROYD|= 0.754D-02 |PRATT|= 0.172D-02 ANGLE= 21.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0443850 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8828684 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5363733 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13592122 ------- UO2.scf0 -------- --------- :ITE076: 76. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14814E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75589E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339909E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339909E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6114635E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6114635E-02 :DEN : DENSITY INTEGRALS = -20902.94983580 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85096 -2.85096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53638 -2.85096 -0.68542 v5,v5c,v5x -3.53638 -2.85096 -0.68542 :VZERY:v0,v0c,v0x -0.80662 0.00000 -0.80662 v5,v5c,v5x -0.80662 0.00000 -0.80662 :VZERX:v0,v0c,v0x -0.80662 0.00000 -0.80662 v5,v5c,v5x -0.80662 0.00000 -0.80662 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3968257 -0.6067950 -0.5554506 -0.5554506 -0.5554506 :EIG00006: -0.5081800 0.3292612 0.3292612 0.3292612 0.5611986 :EIG00011: 0.5611986 0.5611986 0.8876015 0.8876015 0.8876015 :EIG00016: 0.9273474 0.9592049 0.9592049 0.9592049 1.0320215 :EIG00021: 1.0569280 1.0569280 1.5876352 1.5876352 1.5876352 :EIG00026: 1.7921140 1.7921140 1.7921140 2.1808547 2.5142057 :EIG00031: 2.5142057 2.5686876 2.5686876 2.5686876 3.0450617 :EIG00036: 3.0450617 3.0450617 3.1682548 3.1682548 3.1682548 :EIG00041: 3.2677543 3.5611083 3.5611083 3.6904639 3.6904639 :EIG00046: 3.6904639 3.7031956 3.7031956 3.7031956 3.7108278 :EIG00051: 3.7108278 3.8460643 4.0140394 4.0290747 4.0290747 :EIG00056: 4.0290747 4.0942059 4.0942059 4.0942059 4.2882603 :EIG00061: 4.2882603 4.2882603 4.4368650 4.4368650 4.4368650 :EIG00066: 4.7350277 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3968257 -2.3968257 -1.0697954 -1.0697954 -0.6067950 -0.6067950 -0.5081834 -0.5081834 -0.3984147 -0.3984147 -0.3984146 -0.3984146 0.3272959 0.3272959 0.3272959 0.3272959 0.3324482 0.3324482 0.5542074 0.5542074 0.5632671 0.5632671 0.5632671 0.5632671 0.8612403 0.8612403 0.8806319 0.8806319 0.8806319 0.8806319 0.9440289 0.9440289 0.9623363 0.9623363 0.9623363 0.9623363 0.9750771 0.9750771 1.0320215 1.0320215 1.0552402 1.0552402 1.0552402 1.0552402 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.887551 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2193 0.4936 2.1705 0.0000 0.0000 0.0000 0.1113 0.3987 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3739 4.8497 -0.6583 0.0346 -0.5067 0.0152 -0.4775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4619 0.3696 0.5047 0.4590 0.4394 2.1554 0.8189 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536356 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5940 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5547 0.1331 -0.5280 0.0270 -0.6708 0.0087 -0.7512 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: 0.0218 0.5145 4.4609 0.4916 0.0325 0.5722 0.0083 0.6018 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.153233 :SUM : SUM OF EIGENVALUES = -3.103048267 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.99608205474 = 15.7831442069 sum_i Sigma_oo(i)*n(i)/2= 15.2798345618 *n/2= 17.221190947 :EORB -0.531035755433 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699469660 Ry :2S 001: 2S -1588.899660561 Ry :2PP001: 2P* -1531.629905722 Ry :2P 001: 2P -1250.143513194 Ry :3S 001: 3S -400.294576510 Ry :3PP001: 3P* -374.365441795 Ry :3P 001: 3P -309.504596495 Ry :3DD001: 3D* -268.637201504 Ry :3D 001: 3D -255.487428658 Ry :4S 001: 4S -101.223474712 Ry :4PP001: 4P* -89.560052684 Ry :4P 001: 4P -72.650502536 Ry :4DD001: 4D* -54.132485115 Ry :4D 001: 4D -51.024785100 Ry :5S 001: 5S -21.668461959 Ry :5PP001: 5P* -17.148947023 Ry :5P 001: 5P -13.147633798 Ry :4FF001: 4F* -26.697160989 Ry :4F 001: 4F -25.887584841 Ry :5DD001: 5D* -6.544927130 Ry :5D 001: 5D -5.950028701 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367950103 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.297265 0.000000 7235096.778390 7238616.075655 :RTO002: 2 15.031855 0.000000 304.051974 319.083829 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1946397 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8822448 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5363558 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14960 0.99862 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0443850 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8828684 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5363733 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005229 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000200 :DIS : CHARGE DISTANCE ( 0.0005229 for atom 1 spin 1) 0.0001876 :BIG check (qbig,qrms,qtot) 0.174D-03 0.214D-03 0.188D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.78746 DISTAN 0.161D-02 % :CHARG: CLM CHARGE TOTAL 14.60710 DISTAN 0.683D-03 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.203D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 47 :INFO : Bounds 0.332D+00 0.200D+00 0.106D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.032 RED 0.602 PRED 0.130 NEXT 0.094 :INFO : DMIXM and Projections 0.200D+00 0.942D-01 :DIRP : |BROYD|= 0.827D-03 |PRATT|= 0.464D-03 ANGLE= 5.3 DEGREES :DIRB : |BROYD|= 0.157D-02 |PRATT|= 0.103D-02 ANGLE= 20.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0445920 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8827155 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5363462 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13623999 ------- UO2.scf0 -------- --------- :ITE077: 77. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14816E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75592E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339811E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339811E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6114195E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6114195E-02 :DEN : DENSITY INTEGRALS = -20902.94171249 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85105 -2.85105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53651 -2.85105 -0.68545 v5,v5c,v5x -3.53651 -2.85105 -0.68545 :VZERY:v0,v0c,v0x -0.80664 0.00000 -0.80664 v5,v5c,v5x -0.80664 0.00000 -0.80664 :VZERX:v0,v0c,v0x -0.80664 0.00000 -0.80664 v5,v5c,v5x -0.80664 0.00000 -0.80664 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3968703 -0.6067722 -0.5554745 -0.5554745 -0.5554745 :EIG00006: -0.5081565 0.3292833 0.3292833 0.3292833 0.5612103 :EIG00011: 0.5612103 0.5612103 0.8875456 0.8875456 0.8875456 :EIG00016: 0.9272902 0.9591608 0.9591608 0.9591608 1.0320459 :EIG00021: 1.0569364 1.0569364 1.5876380 1.5876380 1.5876380 :EIG00026: 1.7921327 1.7921327 1.7921327 2.1808684 2.5142212 :EIG00031: 2.5142212 2.5687127 2.5687127 2.5687127 3.0450696 :EIG00036: 3.0450696 3.0450696 3.1682658 3.1682658 3.1682658 :EIG00041: 3.2677692 3.5611207 3.5611207 3.6904816 3.6904816 :EIG00046: 3.6904816 3.7032147 3.7032147 3.7032147 3.7108596 :EIG00051: 3.7108596 3.8460765 4.0140526 4.0291029 4.0291029 :EIG00056: 4.0291029 4.0942321 4.0942321 4.0942321 4.2882763 :EIG00061: 4.2882763 4.2882763 4.4368671 4.4368671 4.4368671 :EIG00066: 4.7350424 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3968703 -2.3968703 -1.0698296 -1.0698296 -0.6067722 -0.6067722 -0.5081598 -0.5081598 -0.3984351 -0.3984351 -0.3984351 -0.3984351 0.3273179 0.3273179 0.3273179 0.3273179 0.3324706 0.3324706 0.5542216 0.5542216 0.5632771 0.5632771 0.5632771 0.5632771 0.8611830 0.8611830 0.8805780 0.8805780 0.8805780 0.8805780 0.9439728 0.9439728 0.9622909 0.9622909 0.9622909 0.9622909 0.9750330 0.9750330 1.0320459 1.0320459 1.0552485 1.0552485 1.0552485 1.0552485 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.891808 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2194 0.4936 2.1747 0.0000 0.0000 0.0000 0.1114 0.3987 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3740 4.8498 -0.6583 0.0346 -0.5067 0.0152 -0.4775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4621 0.3696 0.5046 0.4590 0.4393 2.1596 0.8186 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536261 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5939 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5546 0.1331 -0.5281 0.0270 -0.6708 0.0087 -0.7512 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: 0.0218 0.5146 4.4609 0.4916 0.0325 0.5721 0.0083 0.6018 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.157529 :SUM : SUM OF EIGENVALUES = -3.099960430 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.98251677287 = 15.7761339109 sum_i Sigma_oo(i)*n(i)/2= 15.2634550586 *n/2= 17.2321575599 :EORB -0.532838816602 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699556560 Ry :2S 001: 2S -1588.899757265 Ry :2PP001: 2P* -1531.630000047 Ry :2P 001: 2P -1250.143609768 Ry :3S 001: 3S -400.294685896 Ry :3PP001: 3P* -374.365550378 Ry :3P 001: 3P -309.504706184 Ry :3DD001: 3D* -268.637309839 Ry :3D 001: 3D -255.487537485 Ry :4S 001: 4S -101.223584881 Ry :4PP001: 4P* -89.560162773 Ry :4P 001: 4P -72.650612352 Ry :4DD001: 4D* -54.132594956 Ry :4D 001: 4D -51.024894895 Ry :5S 001: 5S -21.668567325 Ry :5PP001: 5P* -17.149051004 Ry :5P 001: 5P -13.147733655 Ry :4FF001: 4F* -26.697271808 Ry :4F 001: 4F -25.887695611 Ry :5DD001: 5D* -6.545020499 Ry :5D 001: 5D -5.950120093 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367939157 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.342734 0.000000 7235096.776169 7238616.118903 :RTO002: 2 15.031833 0.000000 304.051981 319.083815 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1948676 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8865021 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5362610 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15389 0.99858 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0445920 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8827155 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5363462 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029657 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000711 :DIS : CHARGE DISTANCE ( 0.0029657 for atom 1 spin 1) 0.0010360 :BIG check (qbig,qrms,qtot) 0.989D-03 0.121D-02 0.104D-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 12.78844 DISTAN 0.927D-02 % :CHARG: CLM CHARGE TOTAL 14.60710 DISTAN 0.378D-02 % :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.204D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 48 :INFO : Bounds 0.100D+00 0.200D+00 0.373D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.039 RED 5.577 PRED 0.094 NEXT 0.027 :INFO : DMIXM and Projections 0.100D+00 0.268D-01 :DIRP : |BROYD|= 0.157D-02 |PRATT|= 0.134D-02 ANGLE= 5.5 DEGREES :DIRB : |BROYD|= 0.258D-02 |PRATT|= 0.289D-02 ANGLE= 22.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0442222 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8829961 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5363909 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13496021 ------- UO2.scf0 -------- --------- :ITE078: 78. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14812E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75585E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340011E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340011E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6114700E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6114700E-02 :DEN : DENSITY INTEGRALS = -20902.95271564 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85085 -2.85085 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53627 -2.85085 -0.68542 v5,v5c,v5x -3.53627 -2.85085 -0.68542 :VZERY:v0,v0c,v0x -0.80660 0.00000 -0.80660 v5,v5c,v5x -0.80660 0.00000 -0.80660 :VZERX:v0,v0c,v0x -0.80660 0.00000 -0.80660 v5,v5c,v5x -0.80660 0.00000 -0.80660 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3968107 -0.6068220 -0.5554479 -0.5554479 -0.5554479 :EIG00006: -0.5082074 0.3292351 0.3292351 0.3292351 0.5611785 :EIG00011: 0.5611785 0.5611785 0.8876219 0.8876219 0.8876219 :EIG00016: 0.9273677 0.9592177 0.9592177 0.9592177 1.0319891 :EIG00021: 1.0569104 1.0569104 1.5876206 1.5876206 1.5876206 :EIG00026: 1.7920872 1.7920872 1.7920872 2.1808243 2.5141840 :EIG00031: 2.5141840 2.5686594 2.5686594 2.5686594 3.0450430 :EIG00036: 3.0450430 3.0450430 3.1682344 3.1682344 3.1682344 :EIG00041: 3.2677319 3.5610844 3.5610844 3.6904415 3.6904415 :EIG00046: 3.6904415 3.7031712 3.7031712 3.7031712 3.7107950 :EIG00051: 3.7107950 3.8460430 4.0140102 4.0290396 4.0290396 :EIG00056: 4.0290396 4.0941764 4.0941764 4.0941764 4.2882371 :EIG00061: 4.2882371 4.2882371 4.4368415 4.4368415 4.4368415 :EIG00066: 4.7350042 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3968107 -2.3968107 -1.0697865 -1.0697865 -0.6068220 -0.6068220 -0.5082107 -0.5082107 -0.3984141 -0.3984141 -0.3984141 -0.3984141 0.3272699 0.3272699 0.3272699 0.3272699 0.3324220 0.3324220 0.5541858 0.5541858 0.5632480 0.5632480 0.5632480 0.5632480 0.8612613 0.8612613 0.8806510 0.8806510 0.8806510 0.8806510 0.9440488 0.9440488 0.9623500 0.9623500 0.9623500 0.9623500 0.9750901 0.9750901 1.0319891 1.0319891 1.0552227 1.0552227 1.0552227 1.0552227 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.891368 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2193 0.4936 2.1744 0.0000 0.0000 0.0000 0.1113 0.3987 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3739 4.8497 -0.6583 0.0346 -0.5067 0.0152 -0.4775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4620 0.3697 0.5045 0.4590 0.4393 2.1592 0.8187 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536306 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5940 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5547 0.1331 -0.5280 0.0270 -0.6708 0.0087 -0.7512 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: 0.0218 0.5146 4.4609 0.4915 0.0325 0.5721 0.0083 0.6018 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.157245 :SUM : SUM OF EIGENVALUES = -3.100510537 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.98251677287 = 15.7761339109 sum_i Sigma_oo(i)*n(i)/2= 15.2634550586 *n/2= 17.2321575599 :EORB -0.532838816602 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699433921 Ry :2S 001: 2S -1588.899621375 Ry :2PP001: 2P* -1531.629867353 Ry :2P 001: 2P -1250.143474051 Ry :3S 001: 3S -400.294533152 Ry :3PP001: 3P* -374.365398697 Ry :3P 001: 3P -309.504553050 Ry :3DD001: 3D* -268.637158472 Ry :3D 001: 3D -255.487385467 Ry :4S 001: 4S -101.223431126 Ry :4PP001: 4P* -89.560009119 Ry :4P 001: 4P -72.650458982 Ry :4DD001: 4D* -54.132441536 Ry :4D 001: 4D -51.024741507 Ry :5S 001: 5S -21.668418683 Ry :5PP001: 5P* -17.148904205 Ry :5P 001: 5P -13.147592384 Ry :4FF001: 4F* -26.697117050 Ry :4F 001: 4F -25.887540907 Ry :5DD001: 5D* -6.544888302 Ry :5D 001: 5D -5.949990681 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367966118 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.276942 0.000000 7235096.779719 7238616.056660 :RTO002: 2 15.031796 0.000000 304.051963 319.083759 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1949323 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8860620 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5363063 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15361 0.99858 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0442222 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8829961 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5363909 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023841 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000714 :DIS : CHARGE DISTANCE ( 0.0023841 for atom 1 spin 1) 0.0008423 :BIG check (qbig,qrms,qtot) 0.795D-03 0.974D-03 0.842D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.78650 DISTAN 0.752D-02 % :CHARG: CLM CHARGE TOTAL 14.60710 DISTAN 0.305D-02 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.197D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 49 :INFO : Bounds 0.124D+00 0.200D+00 0.607D+01 0.124D+00 :DIRM : MEMORY 8/8 RESCALE 1.972 RED 0.807 PRED 0.027 NEXT 0.016 :INFO : DMIXM and Projections 0.124D+00 0.165D-01 :DIRP : |BROYD|= 0.312D-02 |PRATT|= 0.130D-02 ANGLE= 175.2 DEGREES :DIRB : |BROYD|= 0.490D-02 |PRATT|= 0.287D-02 ANGLE= 155.9 DEGREES MSEC1 MIXING SCHEME WITH 0.124 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0449553 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8824438 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5363005 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13516732 ------- UO2.scf0 -------- --------- :ITE079: 79. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14822E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75601E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339759E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339759E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6113875E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6113875E-02 :DEN : DENSITY INTEGRALS = -20902.93430410 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85128 -2.85128 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53675 -2.85128 -0.68548 v5,v5c,v5x -3.53675 -2.85128 -0.68548 :VZERY:v0,v0c,v0x -0.80667 0.00000 -0.80667 v5,v5c,v5x -0.80667 0.00000 -0.80667 :VZERX:v0,v0c,v0x -0.80667 0.00000 -0.80667 v5,v5c,v5x -0.80667 0.00000 -0.80667 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3969065 -0.6067152 -0.5554827 -0.5554827 -0.5554827 :EIG00006: -0.5080985 0.3293389 0.3293389 0.3293389 0.5612523 :EIG00011: 0.5612523 0.5612523 0.8874963 0.8874963 0.8874963 :EIG00016: 0.9272412 0.9591281 0.9591281 0.9591281 1.0321104 :EIG00021: 1.0569733 1.0569733 1.5876682 1.5876682 1.5876682 :EIG00026: 1.7921876 1.7921876 1.7921876 2.1809222 2.5142677 :EIG00031: 2.5142677 2.5687735 2.5687735 2.5687735 3.0451080 :EIG00036: 3.0451080 3.0451080 3.1683088 3.1683088 3.1683088 :EIG00041: 3.2678169 3.5611686 3.5611686 3.6905300 3.6905300 :EIG00046: 3.6905300 3.7032671 3.7032671 3.7032671 3.7109300 :EIG00051: 3.7109300 3.8461207 4.0141050 4.0291742 4.0291742 :EIG00056: 4.0291742 4.0942949 4.0942949 4.0942949 4.2883256 :EIG00061: 4.2883256 4.2883256 4.4369092 4.4369092 4.4369092 :EIG00066: 4.7350929 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3969065 -2.3969065 -1.0698517 -1.0698517 -0.6067152 -0.6067152 -0.5081018 -0.5081018 -0.3984384 -0.3984384 -0.3984384 -0.3984384 0.3273733 0.3273733 0.3273733 0.3273733 0.3325265 0.3325265 0.5542668 0.5542668 0.5633168 0.5633168 0.5633168 0.5633168 0.8611324 0.8611324 0.8805317 0.8805317 0.8805317 0.8805317 0.9439247 0.9439247 0.9622565 0.9622565 0.9622565 0.9622565 0.9750002 0.9750002 1.0321104 1.0321104 1.0552852 1.0552852 1.0552852 1.0552852 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.892154 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2194 0.4937 2.1750 0.0000 0.0000 0.0000 0.1114 0.3987 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3740 4.8498 -0.6583 0.0346 -0.5066 0.0152 -0.4774 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4620 0.3696 0.5046 0.4591 0.4394 2.1598 0.8186 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536220 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5939 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5546 0.1331 -0.5281 0.0270 -0.6708 0.0087 -0.7512 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: 0.0218 0.5146 4.4608 0.4916 0.0325 0.5722 0.0083 0.6018 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.157724 :SUM : SUM OF EIGENVALUES = -3.099146702 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.98251677287 = 15.7761339109 sum_i Sigma_oo(i)*n(i)/2= 15.2634550586 *n/2= 17.2321575599 :EORB -0.532838816602 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699644375 Ry :2S 001: 2S -1588.899855487 Ry :2PP001: 2P* -1531.630095800 Ry :2P 001: 2P -1250.143707857 Ry :3S 001: 3S -400.294796747 Ry :3PP001: 3P* -374.365660436 Ry :3P 001: 3P -309.504817292 Ry :3DD001: 3D* -268.637419690 Ry :3D 001: 3D -255.487647814 Ry :4S 001: 4S -101.223695582 Ry :4PP001: 4P* -89.560273407 Ry :4P 001: 4P -72.650722566 Ry :4DD001: 4D* -54.132705255 Ry :4D 001: 4D -51.025005116 Ry :5S 001: 5S -21.668673539 Ry :5PP001: 5P* -17.149155839 Ry :5P 001: 5P -13.147834362 Ry :4FF001: 4F* -26.697383203 Ry :4F 001: 4F -25.887806941 Ry :5DD001: 5D* -6.545114330 Ry :5D 001: 5D -5.950211802 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367901675 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.397302 0.000000 7235096.774092 7238616.171395 :RTO002: 2 15.031873 0.000000 304.051993 319.083867 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1947981 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8868493 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5362200 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15409 0.99858 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0449553 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8824438 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5363005 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0034477 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000707 :DIS : CHARGE DISTANCE ( 0.0034477 for atom 1 spin 1) 0.0011963 :BIG check (qbig,qrms,qtot) 0.115D-02 0.141D-02 0.120D-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 12.79051 DISTAN 0.109D-01 % :CHARG: CLM CHARGE TOTAL 14.60709 DISTAN 0.438D-02 % :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.197D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 50 :INFO : Bounds 0.861D-01 0.200D+00 0.702D+01 0.861D-01 :DIRM : MEMORY 8/8 RESCALE 1.969 RED 1.438 PRED 0.016 NEXT 0.014 :INFO : DMIXM and Projections 0.861D-01 0.142D-01 :DIRP : |BROYD|= 0.328D-03 |PRATT|= 0.131D-02 ANGLE= 8.8 DEGREES :DIRB : |BROYD|= 0.562D-03 |PRATT|= 0.287D-02 ANGLE= 25.1 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0448765 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8825015 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5363110 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13482729 ------- UO2.scf0 -------- --------- :ITE080: 80. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14821E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75599E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339810E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339810E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6114000E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6114000E-02 :DEN : DENSITY INTEGRALS = -20902.93652419 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85124 -2.85124 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53670 -2.85124 -0.68547 v5,v5c,v5x -3.53670 -2.85124 -0.68547 :VZERY:v0,v0c,v0x -0.80666 0.00000 -0.80666 v5,v5c,v5x -0.80666 0.00000 -0.80666 :VZERX:v0,v0c,v0x -0.80666 0.00000 -0.80666 v5,v5c,v5x -0.80666 0.00000 -0.80666 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3968941 -0.6067257 -0.5554771 -0.5554771 -0.5554771 :EIG00006: -0.5081092 0.3293288 0.3293288 0.3293288 0.5612456 :EIG00011: 0.5612456 0.5612456 0.8875121 0.8875121 0.8875121 :EIG00016: 0.9272569 0.9591401 0.9591401 0.9591401 1.0320993 :EIG00021: 1.0569681 1.0569681 1.5876644 1.5876644 1.5876644 :EIG00026: 1.7921787 1.7921787 1.7921787 2.1809144 2.5142601 :EIG00031: 2.5142601 2.5687625 2.5687625 2.5687625 3.0451026 :EIG00036: 3.0451026 3.0451026 3.1683024 3.1683024 3.1683024 :EIG00041: 3.2678090 3.5611617 3.5611617 3.6905218 3.6905218 :EIG00046: 3.6905218 3.7032580 3.7032580 3.7032580 3.7109167 :EIG00051: 3.7109167 3.8461139 4.0140976 4.0291617 4.0291617 :EIG00056: 4.0291617 4.0942836 4.0942836 4.0942836 4.2883176 :EIG00061: 4.2883176 4.2883176 4.4369049 4.4369049 4.4369049 :EIG00066: 4.7350849 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3968941 -2.3968941 -1.0698427 -1.0698427 -0.6067257 -0.6067257 -0.5081126 -0.5081126 -0.3984340 -0.3984340 -0.3984340 -0.3984340 0.3273633 0.3273633 0.3273633 0.3273633 0.3325163 0.3325163 0.5542593 0.5542593 0.5633107 0.5633107 0.5633107 0.5633107 0.8611485 0.8611485 0.8805468 0.8805468 0.8805468 0.8805468 0.9439401 0.9439401 0.9622688 0.9622688 0.9622688 0.9622688 0.9750122 0.9750122 1.0320993 1.0320993 1.0552801 1.0552801 1.0552801 1.0552801 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.892052 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2194 0.4937 2.1749 0.0000 0.0000 0.0000 0.1114 0.3987 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3740 4.8498 -0.6583 0.0346 -0.5066 0.0152 -0.4774 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4620 0.3696 0.5046 0.4591 0.4394 2.1598 0.8186 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536230 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5939 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5546 0.1331 -0.5281 0.0270 -0.6708 0.0087 -0.7512 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: 0.0218 0.5146 4.4608 0.4916 0.0325 0.5722 0.0083 0.6018 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.157657 :SUM : SUM OF EIGENVALUES = -3.099269009 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.98251677287 = 15.7761339109 sum_i Sigma_oo(i)*n(i)/2= 15.2634550586 *n/2= 17.2321575599 :EORB -0.532838816602 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699621232 Ry :2S 001: 2S -1588.899829094 Ry :2PP001: 2P* -1531.630070193 Ry :2P 001: 2P -1250.143681507 Ry :3S 001: 3S -400.294766087 Ry :3PP001: 3P* -374.365630060 Ry :3P 001: 3P -309.504786504 Ry :3DD001: 3D* -268.637389399 Ry :3D 001: 3D -255.487617350 Ry :4S 001: 4S -101.223664127 Ry :4PP001: 4P* -89.560241984 Ry :4P 001: 4P -72.650691137 Ry :4DD001: 4D* -54.132673827 Ry :4D 001: 4D -51.024973676 Ry :5S 001: 5S -21.668642761 Ry :5PP001: 5P* -17.149125437 Ry :5P 001: 5P -13.147805082 Ry :4FF001: 4F* -26.697351471 Ry :4F 001: 4F -25.887775210 Ry :5DD001: 5D* -6.545086921 Ry :5D 001: 5D -5.950184967 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367909774 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.383569 0.000000 7235096.775963 7238616.159531 :RTO002: 2 15.031868 0.000000 304.051995 319.083863 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1948130 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8867467 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5362302 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15402 0.99858 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0448765 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8825015 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5363110 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0033178 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000706 :DIS : CHARGE DISTANCE ( 0.0033178 for atom 1 spin 1) 0.0011530 :BIG check (qbig,qrms,qtot) 0.111D-02 0.136D-02 0.115D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.79010 DISTAN 0.105D-01 % :CHARG: CLM CHARGE TOTAL 14.60709 DISTAN 0.421D-02 % :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.195D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 51 :INFO : Bounds 0.895D-01 0.200D+00 0.102D+02 0.895D-01 :DIRM : MEMORY 8/8 RESCALE 1.951 RED 0.962 PRED 0.014 NEXT 0.010 :INFO : DMIXM and Projections 0.895D-01 0.983D-02 :DIRP : |BROYD|= 0.106D-02 |PRATT|= 0.130D-02 ANGLE= 174.8 DEGREES :DIRB : |BROYD|= 0.157D-02 |PRATT|= 0.286D-02 ANGLE= 154.3 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0451168 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8823337 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5362747 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13487703 ------- UO2.scf0 -------- --------- :ITE081: 81. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14824E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75604E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339604E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339604E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6113654E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6113654E-02 :DEN : DENSITY INTEGRALS = -20902.93125778 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85137 -2.85137 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53686 -2.85137 -0.68548 v5,v5c,v5x -3.53686 -2.85137 -0.68548 :VZERY:v0,v0c,v0x -0.80668 0.00000 -0.80668 v5,v5c,v5x -0.80668 0.00000 -0.80668 :VZERX:v0,v0c,v0x -0.80668 0.00000 -0.80668 v5,v5c,v5x -0.80668 0.00000 -0.80668 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3969182 -0.6066893 -0.5554828 -0.5554828 -0.5554828 :EIG00006: -0.5080721 0.3293643 0.3293643 0.3293643 0.5612723 :EIG00011: 0.5612723 0.5612723 0.8874787 0.8874787 0.8874787 :EIG00016: 0.9272228 0.9591178 0.9591178 0.9591178 1.0321418 :EIG00021: 1.0569915 1.0569915 1.5876837 1.5876837 1.5876837 :EIG00026: 1.7922138 1.7922138 1.7922138 2.1809517 2.5142895 :EIG00031: 2.5142895 2.5688010 2.5688010 2.5688010 3.0451269 :EIG00036: 3.0451269 3.0451269 3.1683290 3.1683290 3.1683290 :EIG00041: 3.2678391 3.5611923 3.5611923 3.6905526 3.6905526 :EIG00046: 3.6905526 3.7032911 3.7032911 3.7032911 3.7109614 :EIG00051: 3.7109614 3.8461420 4.0141338 4.0292078 4.0292078 :EIG00056: 4.0292078 4.0943237 4.0943237 4.0943237 4.2883485 :EIG00061: 4.2883485 4.2883485 4.4369328 4.4369328 4.4369328 :EIG00066: 4.7351159 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3969182 -2.3969182 -1.0698577 -1.0698577 -0.6066893 -0.6066893 -0.5080754 -0.5080754 -0.3984366 -0.3984366 -0.3984366 -0.3984366 0.3273987 0.3273987 0.3273987 0.3273987 0.3325520 0.3325520 0.5542881 0.5542881 0.5633359 0.5633359 0.5633359 0.5633359 0.8611141 0.8611141 0.8805154 0.8805154 0.8805154 0.8805154 0.9439068 0.9439068 0.9622453 0.9622453 0.9622453 0.9622453 0.9749899 0.9749899 1.0321418 1.0321418 1.0553034 1.0553034 1.0553034 1.0553034 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.892274 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2194 0.4937 2.1751 0.0000 0.0000 0.0000 0.1114 0.3987 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3740 4.8499 -0.6583 0.0346 -0.5066 0.0152 -0.4774 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4623 0.3696 0.5046 0.4591 0.4394 2.1599 0.8186 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536202 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5939 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5546 0.1330 -0.5281 0.0270 -0.6708 0.0087 -0.7512 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: 0.0218 0.5147 4.4608 0.4916 0.0325 0.5722 0.0083 0.6018 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.157782 :SUM : SUM OF EIGENVALUES = -3.098759242 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.98251677287 = 15.7761339109 sum_i Sigma_oo(i)*n(i)/2= 15.2634550586 *n/2= 17.2321575599 :EORB -0.532838816602 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699688375 Ry :2S 001: 2S -1588.899902014 Ry :2PP001: 2P* -1531.630141721 Ry :2P 001: 2P -1250.143754347 Ry :3S 001: 3S -400.294845738 Ry :3PP001: 3P* -374.365709339 Ry :3P 001: 3P -309.504866178 Ry :3DD001: 3D* -268.637468578 Ry :3D 001: 3D -255.487696755 Ry :4S 001: 4S -101.223741626 Ry :4PP001: 4P* -89.560319468 Ry :4P 001: 4P -72.650768098 Ry :4DD001: 4D* -54.132750887 Ry :4D 001: 4D -51.025050616 Ry :5S 001: 5S -21.668715843 Ry :5PP001: 5P* -17.149197503 Ry :5P 001: 5P -13.147874093 Ry :4FF001: 4F* -26.697429260 Ry :4F 001: 4F -25.887852918 Ry :5DD001: 5D* -6.545150979 Ry :5D 001: 5D -5.950247502 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367878560 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.419963 0.000000 7235096.778724 7238616.198687 :RTO002: 2 15.031882 0.000000 304.051989 319.083871 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1947734 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8869689 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5362017 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15415 0.99857 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0451168 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8823337 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5362747 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0036272 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000697 :DIS : CHARGE DISTANCE ( 0.0036272 for atom 1 spin 1) 0.0012555 :BIG check (qbig,qrms,qtot) 0.121D-02 0.148D-02 0.126D-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 12.79149 DISTAN 0.116D-01 % :CHARG: CLM CHARGE TOTAL 14.60709 DISTAN 0.460D-02 % :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.191D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 52 :INFO : Bounds 0.818D-01 0.200D+00 0.752D+01 0.818D-01 :DIRM : MEMORY 8/8 RESCALE 1.915 RED 1.094 PRED 0.010 NEXT 0.013 :INFO : DMIXM and Projections 0.818D-01 0.133D-01 :DIRP : |BROYD|= 0.201D-02 |PRATT|= 0.128D-02 ANGLE= 3.5 DEGREES :DIRB : |BROYD|= 0.302D-02 |PRATT|= 0.285D-02 ANGLE= 24.8 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0446473 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8826837 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5363345 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13479411 ------- UO2.scf0 -------- --------- :ITE082: 82. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14817E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75594E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339638E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339638E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6114164E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6114164E-02 :DEN : DENSITY INTEGRALS = -20902.94253513 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85108 -2.85108 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53654 -2.85108 -0.68545 v5,v5c,v5x -3.53654 -2.85108 -0.68545 :VZERY:v0,v0c,v0x -0.80664 0.00000 -0.80664 v5,v5c,v5x -0.80664 0.00000 -0.80664 :VZERX:v0,v0c,v0x -0.80664 0.00000 -0.80664 v5,v5c,v5x -0.80664 0.00000 -0.80664 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3968671 -0.6067647 -0.5554696 -0.5554696 -0.5554696 :EIG00006: -0.5081491 0.3292912 0.3292912 0.3292912 0.5612173 :EIG00011: 0.5612173 0.5612173 0.8875488 0.8875488 0.8875488 :EIG00016: 0.9272941 0.9591642 0.9591642 0.9591642 1.0320573 :EIG00021: 1.0569442 1.0569442 1.5876448 1.5876448 1.5876448 :EIG00026: 1.7921426 1.7921426 1.7921426 2.1808816 2.5142294 :EIG00031: 2.5142294 2.5687218 2.5687218 2.5687218 3.0450777 :EIG00036: 3.0450777 3.0450777 3.1682746 3.1682746 3.1682746 :EIG00041: 3.2677776 3.5611306 3.5611306 3.6904898 3.6904898 :EIG00046: 3.6904898 3.7032234 3.7032234 3.7032234 3.7108693 :EIG00051: 3.7108693 3.8460854 4.0140656 4.0291147 4.0291147 :EIG00056: 4.0291147 4.0942418 4.0942418 4.0942418 4.2882853 :EIG00061: 4.2882853 4.2882853 4.4368797 4.4368797 4.4368797 :EIG00066: 4.7350521 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3968671 -2.3968671 -1.0698256 -1.0698256 -0.6067647 -0.6067647 -0.5081525 -0.5081525 -0.3984299 -0.3984299 -0.3984299 -0.3984299 0.3273257 0.3273257 0.3273257 0.3273257 0.3324784 0.3324784 0.5542286 0.5542286 0.5632840 0.5632840 0.5632840 0.5632840 0.8611863 0.8611863 0.8805813 0.8805813 0.8805813 0.8805813 0.9439765 0.9439765 0.9622944 0.9622944 0.9622944 0.9622944 0.9750365 0.9750365 1.0320573 1.0320573 1.0552562 1.0552562 1.0552562 1.0552562 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.891814 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2194 0.4936 2.1747 0.0000 0.0000 0.0000 0.1114 0.3987 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3740 4.8498 -0.6583 0.0346 -0.5067 0.0152 -0.4775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4620 0.3696 0.5046 0.4590 0.4394 2.1596 0.8186 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536263 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5939 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5546 0.1331 -0.5280 0.0270 -0.6708 0.0087 -0.7512 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: 0.0218 0.5146 4.4609 0.4916 0.0325 0.5722 0.0083 0.6018 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.157523 :SUM : SUM OF EIGENVALUES = -3.099802242 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.98251677287 = 15.7761339109 sum_i Sigma_oo(i)*n(i)/2= 15.2634550586 *n/2= 17.2321575599 :EORB -0.532838816602 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699543199 Ry :2S 001: 2S -1588.899744666 Ry :2PP001: 2P* -1531.629987251 Ry :2P 001: 2P -1250.143597158 Ry :3S 001: 3S -400.294674916 Ry :3PP001: 3P* -374.365539245 Ry :3P 001: 3P -309.504695362 Ry :3DD001: 3D* -268.637298650 Ry :3D 001: 3D -255.487526390 Ry :4S 001: 4S -101.223576678 Ry :4PP001: 4P* -89.560154541 Ry :4P 001: 4P -72.650604650 Ry :4DD001: 4D* -54.132587199 Ry :4D 001: 4D -51.024887296 Ry :5S 001: 5S -21.668563567 Ry :5PP001: 5P* -17.149047464 Ry :5P 001: 5P -13.147730721 Ry :4FF001: 4F* -26.697264048 Ry :4F 001: 4F -25.887687929 Ry :5DD001: 5D* -6.545017965 Ry :5D 001: 5D -5.950117666 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367931658 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.344866 0.000000 7235096.770559 7238616.115425 :RTO002: 2 15.031847 0.000000 304.051971 319.083819 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1948520 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8865090 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5362626 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15389 0.99858 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0446473 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8826837 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5363345 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029943 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000599 :DIS : CHARGE DISTANCE ( 0.0029943 for atom 1 spin 1) 0.0010380 :BIG check (qbig,qrms,qtot) 0.998D-03 0.122D-02 0.104D-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 12.78881 DISTAN 0.946D-02 % :CHARG: CLM CHARGE TOTAL 14.60709 DISTAN 0.381D-02 % :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.192D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 53 :INFO : Bounds 0.989D-01 0.200D+00 0.627D+01 0.989D-01 :DIRM : MEMORY 8/8 RESCALE 1.924 RED 0.827 PRED 0.013 NEXT 0.016 :INFO : DMIXM and Projections 0.989D-01 0.160D-01 :DIRP : |BROYD|= 0.511D-03 |PRATT|= 0.128D-02 ANGLE= 8.0 DEGREES :DIRB : |BROYD|= 0.768D-03 |PRATT|= 0.285D-02 ANGLE= 37.0 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0445360 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8827588 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5363526 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13496853 ------- UO2.scf0 -------- --------- :ITE083: 83. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14816E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75591E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339764E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339764E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6114257E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6114257E-02 :DEN : DENSITY INTEGRALS = -20902.94323673 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85102 -2.85102 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53647 -2.85102 -0.68545 v5,v5c,v5x -3.53647 -2.85102 -0.68545 :VZERY:v0,v0c,v0x -0.80663 0.00000 -0.80663 v5,v5c,v5x -0.80663 0.00000 -0.80663 :VZERX:v0,v0c,v0x -0.80663 0.00000 -0.80663 v5,v5c,v5x -0.80663 0.00000 -0.80663 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3968625 -0.6067814 -0.5554715 -0.5554715 -0.5554715 :EIG00006: -0.5081659 0.3292746 0.3292746 0.3292746 0.5612040 :EIG00011: 0.5612040 0.5612040 0.8875557 0.8875557 0.8875557 :EIG00016: 0.9272998 0.9591680 0.9591680 0.9591680 1.0320376 :EIG00021: 1.0569318 1.0569318 1.5876338 1.5876338 1.5876338 :EIG00026: 1.7921255 1.7921255 1.7921255 2.1808635 2.5142148 :EIG00031: 2.5142148 2.5687036 2.5687036 2.5687036 3.0450646 :EIG00036: 3.0450646 3.0450646 3.1682601 3.1682601 3.1682601 :EIG00041: 3.2677620 3.5611151 3.5611151 3.6904748 3.6904748 :EIG00046: 3.6904748 3.7032071 3.7032071 3.7032071 3.7108488 :EIG00051: 3.7108488 3.8460706 4.0140478 4.0290932 4.0290932 :EIG00056: 4.0290932 4.0942230 4.0942230 4.0942230 4.2882695 :EIG00061: 4.2882695 4.2882695 4.4368637 4.4368637 4.4368637 :EIG00066: 4.7350352 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3968625 -2.3968625 -1.0698242 -1.0698242 -0.6067814 -0.6067814 -0.5081693 -0.5081693 -0.3984330 -0.3984330 -0.3984329 -0.3984329 0.3273092 0.3273092 0.3273092 0.3273092 0.3324618 0.3324618 0.5542146 0.5542146 0.5632713 0.5632713 0.5632713 0.5632713 0.8611933 0.8611933 0.8805877 0.8805877 0.8805877 0.8805877 0.9439823 0.9439823 0.9622985 0.9622985 0.9622985 0.9622985 0.9750403 0.9750403 1.0320376 1.0320376 1.0552439 1.0552439 1.0552439 1.0552439 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.891760 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2194 0.4936 2.1747 0.0000 0.0000 0.0000 0.1114 0.3987 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3740 4.8497 -0.6583 0.0346 -0.5067 0.0152 -0.4775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4623 0.3696 0.5045 0.4590 0.4393 2.1595 0.8186 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536271 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5939 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5547 0.1331 -0.5280 0.0270 -0.6708 0.0087 -0.7512 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: 0.0218 0.5146 4.4609 0.4916 0.0325 0.5721 0.0083 0.6017 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.157501 :SUM : SUM OF EIGENVALUES = -3.100066042 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.98251677287 = 15.7761339109 sum_i Sigma_oo(i)*n(i)/2= 15.2634550586 *n/2= 17.2321575599 :EORB -0.532838816602 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699539597 Ry :2S 001: 2S -1588.899737876 Ry :2PP001: 2P* -1531.629981231 Ry :2P 001: 2P -1250.143590411 Ry :3S 001: 3S -400.294663556 Ry :3PP001: 3P* -374.365528229 Ry :3P 001: 3P -309.504683772 Ry :3DD001: 3D* -268.637287740 Ry :3D 001: 3D -255.487515271 Ry :4S 001: 4S -101.223562507 Ry :4PP001: 4P* -89.560140417 Ry :4P 001: 4P -72.650590134 Ry :4DD001: 4D* -54.132572723 Ry :4D 001: 4D -51.024872694 Ry :5S 001: 5S -21.668546493 Ry :5PP001: 5P* -17.149030475 Ry :5P 001: 5P -13.147714015 Ry :4FF001: 4F* -26.697249335 Ry :4F 001: 4F -25.887673158 Ry :5DD001: 5D* -6.545002218 Ry :5D 001: 5D -5.950102226 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367947207 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.332989 0.000000 7235096.776639 7238616.109627 :RTO002: 2 15.031837 0.000000 304.051983 319.083820 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1948675 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8864548 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5362706 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15386 0.99858 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0445360 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8827588 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5363526 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028962 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000671 :DIS : CHARGE DISTANCE ( 0.0028962 for atom 1 spin 1) 0.0010102 :BIG check (qbig,qrms,qtot) 0.965D-03 0.118D-02 0.101D-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 12.78814 DISTAN 0.903D-02 % :CHARG: CLM CHARGE TOTAL 14.60710 DISTAN 0.369D-02 % :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.194D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 54 :INFO : Bounds 0.102D+00 0.200D+00 0.626D+01 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 1.940 RED 0.965 PRED 0.016 NEXT 0.016 :INFO : DMIXM and Projections 0.102D+00 0.160D-01 :DIRP : |BROYD|= 0.233D-03 |PRATT|= 0.127D-02 ANGLE= 168.4 DEGREES :DIRB : |BROYD|= 0.418D-03 |PRATT|= 0.286D-02 ANGLE= 153.3 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0445942 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8827098 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5363480 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13497765 ------- UO2.scf0 -------- --------- :ITE084: 84. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14816E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75593E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339868E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339868E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6114236E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6114236E-02 :DEN : DENSITY INTEGRALS = -20902.94131578 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85106 -2.85106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53651 -2.85106 -0.68545 v5,v5c,v5x -3.53651 -2.85106 -0.68545 :VZERY:v0,v0c,v0x -0.80664 0.00000 -0.80664 v5,v5c,v5x -0.80664 0.00000 -0.80664 :VZERX:v0,v0c,v0x -0.80664 0.00000 -0.80664 v5,v5c,v5x -0.80664 0.00000 -0.80664 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3968728 -0.6067724 -0.5554764 -0.5554764 -0.5554764 :EIG00006: -0.5081566 0.3292832 0.3292832 0.3292832 0.5612098 :EIG00011: 0.5612098 0.5612098 0.8875427 0.8875427 0.8875427 :EIG00016: 0.9272875 0.9591583 0.9591583 0.9591583 1.0320453 :EIG00021: 1.0569356 1.0569356 1.5876371 1.5876371 1.5876371 :EIG00026: 1.7921322 1.7921322 1.7921322 2.1808669 2.5142208 :EIG00031: 2.5142208 2.5687126 2.5687126 2.5687126 3.0450688 :EIG00036: 3.0450688 3.0450688 3.1682652 3.1682652 3.1682652 :EIG00041: 3.2677687 3.5611199 3.5611199 3.6904812 3.6904812 :EIG00046: 3.6904812 3.7032145 3.7032145 3.7032145 3.7108598 :EIG00051: 3.7108598 3.8460758 4.0140512 4.0291026 4.0291026 :EIG00056: 4.0291026 4.0942319 4.0942319 4.0942319 4.2882758 :EIG00061: 4.2882758 4.2882758 4.4368654 4.4368654 4.4368654 :EIG00066: 4.7350420 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3968728 -2.3968728 -1.0698318 -1.0698318 -0.6067724 -0.6067724 -0.5081599 -0.5081599 -0.3984369 -0.3984369 -0.3984368 -0.3984368 0.3273177 0.3273177 0.3273177 0.3273177 0.3324704 0.3324704 0.5542211 0.5542211 0.5632765 0.5632765 0.5632765 0.5632765 0.8611802 0.8611802 0.8805753 0.8805753 0.8805753 0.8805753 0.9439701 0.9439701 0.9622884 0.9622884 0.9622884 0.9622884 0.9750305 0.9750305 1.0320453 1.0320453 1.0552477 1.0552477 1.0552477 1.0552477 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.891839 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2194 0.4936 2.1748 0.0000 0.0000 0.0000 0.1114 0.3987 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3740 4.8498 -0.6583 0.0346 -0.5067 0.0152 -0.4775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4624 0.3696 0.5046 0.4590 0.4393 2.1596 0.8186 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536260 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5939 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5546 0.1331 -0.5281 0.0270 -0.6708 0.0087 -0.7512 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: 0.0218 0.5146 4.4609 0.4916 0.0325 0.5721 0.0083 0.6017 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.157552 :SUM : SUM OF EIGENVALUES = -3.099967211 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.98251677287 = 15.7761339109 sum_i Sigma_oo(i)*n(i)/2= 15.2634550586 *n/2= 17.2321575599 :EORB -0.532838816602 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699560819 Ry :2S 001: 2S -1588.899761865 Ry :2PP001: 2P* -1531.630004572 Ry :2P 001: 2P -1250.143614365 Ry :3S 001: 3S -400.294690849 Ry :3PP001: 3P* -374.365555307 Ry :3P 001: 3P -309.504711143 Ry :3DD001: 3D* -268.637314766 Ry :3D 001: 3D -255.487542425 Ry :4S 001: 4S -101.223589756 Ry :4PP001: 4P* -89.560167645 Ry :4P 001: 4P -72.650617175 Ry :4DD001: 4D* -54.132599782 Ry :4D 001: 4D -51.024899706 Ry :5S 001: 5S -21.668571640 Ry :5PP001: 5P* -17.149055263 Ry :5P 001: 5P -13.147737756 Ry :4FF001: 4F* -26.697276661 Ry :4F 001: 4F -25.887700457 Ry :5DD001: 5D* -6.545024404 Ry :5D 001: 5D -5.950123939 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367941719 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.344038 0.000000 7235096.776185 7238616.120224 :RTO002: 2 15.031838 0.000000 304.051986 319.083824 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1948616 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8865335 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5362598 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15391 0.99858 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0445942 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8827098 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5363480 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029947 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000728 :DIS : CHARGE DISTANCE ( 0.0029947 for atom 1 spin 1) 0.0010468 :BIG check (qbig,qrms,qtot) 0.998D-03 0.122D-02 0.105D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.78842 DISTAN 0.931D-02 % :CHARG: CLM CHARGE TOTAL 14.60710 DISTAN 0.382D-02 % :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.197D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 55 :INFO : Bounds 0.991D-01 0.200D+00 0.735D+01 0.991D-01 :DIRM : MEMORY 8/8 RESCALE 1.971 RED 1.034 PRED 0.016 NEXT 0.014 :INFO : DMIXM and Projections 0.991D-01 0.136D-01 :DIRP : |BROYD|= 0.774D-04 |PRATT|= 0.129D-02 ANGLE= 25.1 DEGREES :DIRB : |BROYD|= 0.253D-03 |PRATT|= 0.287D-02 ANGLE= 56.6 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0445692 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8827398 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5363455 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13494172 ------- UO2.scf0 -------- --------- :ITE085: 85. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14816E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75592E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339692E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339692E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6114092E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6114092E-02 :DEN : DENSITY INTEGRALS = -20902.94229433 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85104 -2.85104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53649 -2.85104 -0.68545 v5,v5c,v5x -3.53649 -2.85104 -0.68545 :VZERY:v0,v0c,v0x -0.80663 0.00000 -0.80663 v5,v5c,v5x -0.80663 0.00000 -0.80663 :VZERX:v0,v0c,v0x -0.80663 0.00000 -0.80663 v5,v5c,v5x -0.80663 0.00000 -0.80663 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3968665 -0.6067750 -0.5554727 -0.5554727 -0.5554727 :EIG00006: -0.5081593 0.3292805 0.3292805 0.3292805 0.5612087 :EIG00011: 0.5612087 0.5612087 0.8875500 0.8875500 0.8875500 :EIG00016: 0.9272940 0.9591642 0.9591642 0.9591642 1.0320426 :EIG00021: 1.0569347 1.0569347 1.5876373 1.5876373 1.5876373 :EIG00026: 1.7921298 1.7921298 1.7921298 2.1808665 2.5142188 :EIG00031: 2.5142188 2.5687092 2.5687092 2.5687092 3.0450680 :EIG00036: 3.0450680 3.0450680 3.1682635 3.1682635 3.1682635 :EIG00041: 3.2677669 3.5611183 3.5611183 3.6904791 3.6904791 :EIG00046: 3.6904791 3.7032119 3.7032119 3.7032119 3.7108553 :EIG00051: 3.7108553 3.8460742 4.0140507 4.0290988 4.0290988 :EIG00056: 4.0290988 4.0942284 4.0942284 4.0942284 4.2882735 :EIG00061: 4.2882735 4.2882735 4.4368658 4.4368658 4.4368658 :EIG00066: 4.7350394 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3968665 -2.3968665 -1.0698268 -1.0698268 -0.6067750 -0.6067750 -0.5081626 -0.5081626 -0.3984337 -0.3984337 -0.3984337 -0.3984337 0.3273151 0.3273151 0.3273151 0.3273151 0.3324678 0.3324678 0.5542197 0.5542197 0.5632756 0.5632756 0.5632756 0.5632756 0.8611874 0.8611874 0.8805823 0.8805823 0.8805823 0.8805823 0.9439767 0.9439767 0.9622945 0.9622945 0.9622945 0.9622945 0.9750365 0.9750365 1.0320426 1.0320426 1.0552468 1.0552468 1.0552468 1.0552468 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.891799 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2194 0.4936 2.1747 0.0000 0.0000 0.0000 0.1114 0.3987 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3740 4.8498 -0.6583 0.0346 -0.5067 0.0152 -0.4775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4620 0.3696 0.5046 0.4590 0.4394 2.1596 0.8186 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536263 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5939 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5546 0.1331 -0.5280 0.0270 -0.6708 0.0087 -0.7512 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: 0.0218 0.5146 4.4609 0.4916 0.0325 0.5721 0.0083 0.6018 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.157521 :SUM : SUM OF EIGENVALUES = -3.099978196 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.98251677287 = 15.7761339109 sum_i Sigma_oo(i)*n(i)/2= 15.2634550586 *n/2= 17.2321575599 :EORB -0.532838816602 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699550536 Ry :2S 001: 2S -1588.899750455 Ry :2PP001: 2P* -1531.629993408 Ry :2P 001: 2P -1250.143602967 Ry :3S 001: 3S -400.294678246 Ry :3PP001: 3P* -374.365542789 Ry :3P 001: 3P -309.504698499 Ry :3DD001: 3D* -268.637302258 Ry :3D 001: 3D -255.487529869 Ry :4S 001: 4S -101.223577024 Ry :4PP001: 4P* -89.560154923 Ry :4P 001: 4P -72.650604530 Ry :4DD001: 4D* -54.132587132 Ry :4D 001: 4D -51.024887078 Ry :5S 001: 5S -21.668559851 Ry :5PP001: 5P* -17.149043595 Ry :5P 001: 5P -13.147726437 Ry :4FF001: 4F* -26.697263931 Ry :4F 001: 4F -25.887687737 Ry :5DD001: 5D* -6.545013590 Ry :5D 001: 5D -5.950113281 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367935161 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.339331 0.000000 7235096.777045 7238616.116376 :RTO002: 2 15.031828 0.000000 304.051971 319.083799 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1948647 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8864940 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5362626 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15388 0.99858 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0445692 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8827398 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5363455 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029456 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000715 :DIS : CHARGE DISTANCE ( 0.0029456 for atom 1 spin 1) 0.0010295 :BIG check (qbig,qrms,qtot) 0.982D-03 0.120D-02 0.103D-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 12.78834 DISTAN 0.919D-02 % :CHARG: CLM CHARGE TOTAL 14.60710 DISTAN 0.376D-02 % :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.197D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 56 :INFO : Bounds 0.101D+00 0.200D+00 0.114D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 1.967 RED 0.985 PRED 0.014 NEXT 0.087 :INFO : DMIXM and Projections 0.101D+00 0.873D-01 :DIRP : |BROYD|= 0.838D-02 |PRATT|= 0.129D-02 ANGLE= 6.7 DEGREES :DIRB : |BROYD|= 0.132D-01 |PRATT|= 0.287D-02 ANGLE= 29.2 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0426563 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8842046 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5365695 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13496214 ------- UO2.scf0 -------- --------- :ITE086: 86. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14792E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75550E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339402E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339402E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115350E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115350E-02 :DEN : DENSITY INTEGRALS = -20902.98130675 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84990 -2.84990 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53520 -2.84990 -0.68530 v5,v5c,v5x -3.53520 -2.84990 -0.68530 :VZERY:v0,v0c,v0x -0.80645 0.00000 -0.80645 v5,v5c,v5x -0.80645 0.00000 -0.80645 :VZERX:v0,v0c,v0x -0.80645 0.00000 -0.80645 v5,v5c,v5x -0.80645 0.00000 -0.80645 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3966582 -0.6070781 -0.5554132 -0.5554132 -0.5554132 :EIG00006: -0.5084699 0.3289876 0.3289876 0.3289876 0.5609900 :EIG00011: 0.5609900 0.5609900 0.8878245 0.8878245 0.8878245 :EIG00016: 0.9275502 0.9593524 0.9593524 0.9593524 1.0317268 :EIG00021: 1.0567563 1.0567563 1.5874820 1.5874820 1.5874820 :EIG00026: 1.7918590 1.7918590 1.7918590 2.1806251 2.5139856 :EIG00031: 2.5139856 2.5683938 2.5683938 2.5683938 3.0448761 :EIG00036: 3.0448761 3.0448761 3.1680484 3.1680484 3.1680484 :EIG00041: 3.2675160 3.5608905 3.5608905 3.6902367 3.6902367 :EIG00046: 3.6902367 3.7029416 3.7029416 3.7029416 3.7104878 :EIG00051: 3.7104878 3.8458526 4.0138156 4.0287421 4.0287421 :EIG00056: 4.0287421 4.0939091 4.0939091 4.0939091 4.2880249 :EIG00061: 4.2880249 4.2880249 4.4366788 4.4366788 4.4366788 :EIG00066: 4.7347778 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3966582 -2.3966582 -1.0696926 -1.0696926 -0.6070781 -0.6070781 -0.5084732 -0.5084732 -0.3984001 -0.3984001 -0.3984001 -0.3984001 0.3270232 0.3270232 0.3270232 0.3270232 0.3321732 0.3321732 0.5539826 0.5539826 0.5630697 0.5630697 0.5630697 0.5630697 0.8614651 0.8614651 0.8808410 0.8808410 0.8808410 0.8808410 0.9442316 0.9442316 0.9624920 0.9624920 0.9624920 0.9624920 0.9752263 0.9752263 1.0317268 1.0317268 1.0550691 1.0550691 1.0550691 1.0550691 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.890019 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2191 0.4935 2.1734 0.0000 0.0000 0.0000 0.1113 0.3986 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3738 4.8493 -0.6583 0.0346 -0.5069 0.0152 -0.4778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4619 0.3698 0.5043 0.4589 0.4391 2.1582 0.8188 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536506 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5941 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5550 0.1332 -0.5280 0.0270 -0.6708 0.0087 -0.7512 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: 0.0218 0.5143 4.4610 0.4913 0.0325 0.5721 0.0083 0.6016 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.156494 :SUM : SUM OF EIGENVALUES = -3.104107045 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.98251677287 = 15.7761339109 sum_i Sigma_oo(i)*n(i)/2= 15.2634550586 *n/2= 17.2321575599 :EORB -0.532838816602 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699122282 Ry :2S 001: 2S -1588.899256802 Ry :2PP001: 2P* -1531.629515229 Ry :2P 001: 2P -1250.143110150 Ry :3S 001: 3S -400.294102848 Ry :3PP001: 3P* -374.364972862 Ry :3P 001: 3P -309.504120699 Ry :3DD001: 3D* -268.636733776 Ry :3D 001: 3D -255.486958104 Ry :4S 001: 4S -101.222989664 Ry :4PP001: 4P* -89.559568131 Ry :4P 001: 4P -72.650018743 Ry :4DD001: 4D* -54.132001141 Ry :4D 001: 4D -51.024301145 Ry :5S 001: 5S -21.667989618 Ry :5PP001: 5P* -17.148480348 Ry :5P 001: 5P -13.147183988 Ry :4FF001: 4F* -26.696671748 Ry :4F 001: 4F -25.887095701 Ry :5DD001: 5D* -6.544506294 Ry :5D 001: 5D -5.949616834 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368163404 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.049663 0.000000 7235096.814008 7238615.863671 :RTO002: 2 15.031701 0.000000 304.051976 319.083676 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1951317 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8847113 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5365061 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15286 0.99859 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0426563 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8842046 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5365695 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004785 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000530 :DIS : CHARGE DISTANCE ( 0.0004785 for atom 1 spin 1) 0.0001949 :BIG check (qbig,qrms,qtot) 0.159D-03 0.198D-03 0.195D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.77771 DISTAN 0.973D-03 % :CHARG: CLM CHARGE TOTAL 14.60713 DISTAN 0.684D-03 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.202D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 57 :INFO : Bounds 0.200D+00 0.200D+00 0.191D+00 0.191D+00 :DIRM : MEMORY 8/8 RESCALE 2.015 RED 0.169 PRED 0.087 NEXT 0.524 :INFO : DMIXM and Projections 0.191D+00 0.524D+00 :DIRP : |BROYD|= 0.861D-03 |PRATT|= 0.265D-03 ANGLE= 29.9 DEGREES :DIRB : |BROYD|= 0.174D-02 |PRATT|= 0.923D-03 ANGLE= 29.8 DEGREES MSEC1 MIXING SCHEME WITH 0.191 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0424453 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8843785 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5365881 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13565355 ------- UO2.scf0 -------- --------- :ITE087: 87. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14789E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75545E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339962E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339962E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115762E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115762E-02 :DEN : DENSITY INTEGRALS = -20902.99128028 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84977 -2.84977 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53506 -2.84977 -0.68529 v5,v5c,v5x -3.53506 -2.84977 -0.68529 :VZERY:v0,v0c,v0x -0.80643 0.00000 -0.80643 v5,v5c,v5x -0.80643 0.00000 -0.80643 :VZERX:v0,v0c,v0x -0.80643 0.00000 -0.80643 v5,v5c,v5x -0.80643 0.00000 -0.80643 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3966058 -0.6071094 -0.5553845 -0.5553845 -0.5553845 :EIG00006: -0.5085029 0.3289591 0.3289591 0.3289591 0.5609725 :EIG00011: 0.5609725 0.5609725 0.8878900 0.8878900 0.8878900 :EIG00016: 0.9276180 0.9594019 0.9594019 0.9594019 1.0316880 :EIG00021: 1.0567478 1.0567478 1.5874764 1.5874764 1.5874764 :EIG00026: 1.7918341 1.7918341 1.7918341 2.1805866 2.5139690 :EIG00031: 2.5139690 2.5683659 2.5683659 2.5683659 3.0448655 :EIG00036: 3.0448655 3.0448655 3.1680379 3.1680379 3.1680379 :EIG00041: 3.2674991 3.5608721 3.5608721 3.6902182 3.6902182 :EIG00046: 3.6902182 3.7029207 3.7029207 3.7029207 3.7104503 :EIG00051: 3.7104503 3.8458380 4.0137803 4.0287023 4.0287023 :EIG00056: 4.0287023 4.0938788 4.0938788 4.0938788 4.2880088 :EIG00061: 4.2880088 4.2880088 4.4366636 4.4366636 4.4366636 :EIG00066: 4.7347648 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3966058 -2.3966058 -1.0696521 -1.0696521 -0.6071094 -0.6071094 -0.5085062 -0.5085062 -0.3983754 -0.3983754 -0.3983754 -0.3983754 0.3269949 0.3269949 0.3269949 0.3269949 0.3321445 0.3321445 0.5539619 0.5539619 0.5630542 0.5630542 0.5630542 0.5630542 0.8615323 0.8615323 0.8809036 0.8809036 0.8809036 0.8809036 0.9442980 0.9442980 0.9625433 0.9625433 0.9625433 0.9625433 0.9752761 0.9752761 1.0316880 1.0316880 1.0550607 1.0550607 1.0550607 1.0550607 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.876816 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2191 0.4934 2.1603 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3737 4.8492 -0.6582 0.0346 -0.5070 0.0152 -0.4778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4618 0.3699 0.5043 0.4588 0.4392 2.1451 0.8187 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536445 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5942 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5550 0.1332 -0.5280 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5143 4.4610 0.4913 0.0324 0.5716 0.0083 0.6012 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.142070 :SUM : SUM OF EIGENVALUES = -3.116679083 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97857256143 = 15.7743957115 sum_i Sigma_oo(i)*n(i)/2= 15.2605249586 *n/2= 17.2013304394 :EORB -0.530862959056 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698983126 Ry :2S 001: 2S -1588.899115895 Ry :2PP001: 2P* -1531.629374789 Ry :2P 001: 2P -1250.142969276 Ry :3S 001: 3S -400.293961598 Ry :3PP001: 3P* -374.364831373 Ry :3P 001: 3P -309.503980001 Ry :3DD001: 3D* -268.636592214 Ry :3D 001: 3D -255.486816672 Ry :4S 001: 4S -101.222858274 Ry :4PP001: 4P* -89.559436642 Ry :4P 001: 4P -72.649888601 Ry :4DD001: 4D* -54.131870747 Ry :4D 001: 4D -51.024171104 Ry :5S 001: 5S -21.667868112 Ry :5PP001: 5P* -17.148360380 Ry :5P 001: 5P -13.147068713 Ry :4FF001: 4F* -26.696540664 Ry :4F 001: 4F -25.886964833 Ry :5DD001: 5D* -6.544398293 Ry :5D 001: 5D -5.949511065 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368188266 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.989286 0.000000 7235096.795992 7238615.785278 :RTO002: 2 15.031671 0.000000 304.051957 319.083628 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1940313 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8715087 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364453 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.13843 0.99872 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0424453 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8843785 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5365881 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0100341 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001471 :DIS : CHARGE DISTANCE ( 0.0100341 for atom 1 spin 1) 0.0034428 :BIG check (qbig,qrms,qtot) 0.334D-02 0.410D-02 0.344D-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 12.77657 DISTAN 0.344D-01 % :CHARG: CLM CHARGE TOTAL 14.60713 DISTAN 0.125D-01 % :REDuction and DMIX in Broyd: 1.0918 0.2000 :INFO : Dynamic rescale 0.200D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 58 :INFO : Bounds 0.955D-01 0.200D+00 0.353D+01 0.955D-01 :DIRM : MEMORY 8/8 RESCALE 2.001 RED 20.177 PRED 0.524 NEXT 0.028 :INFO : DMIXM and Projections 0.955D-01 0.284D-01 :DIRP : |BROYD|= 0.432D-02 |PRATT|= 0.466D-02 ANGLE= 4.6 DEGREES :DIRB : |BROYD|= 0.677D-02 |PRATT|= 0.931D-02 ANGLE= 25.5 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0434339 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8836225 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364718 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.14618284 ------- UO2.scf0 -------- --------- :ITE088: 88. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14802E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75567E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339684E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339684E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6114875E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6114875E-02 :DEN : DENSITY INTEGRALS = -20902.96756713 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85035 -2.85035 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53572 -2.85035 -0.68536 v5,v5c,v5x -3.53572 -2.85035 -0.68536 :VZERY:v0,v0c,v0x -0.80653 0.00000 -0.80653 v5,v5c,v5x -0.80653 0.00000 -0.80653 :VZERX:v0,v0c,v0x -0.80653 0.00000 -0.80653 v5,v5c,v5x -0.80653 0.00000 -0.80653 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3967303 -0.6069582 -0.5554280 -0.5554280 -0.5554280 :EIG00006: -0.5083478 0.3291050 0.3291050 0.3291050 0.5610785 :EIG00011: 0.5610785 0.5610785 0.8877273 0.8877273 0.8877273 :EIG00016: 0.9274595 0.9592873 0.9592873 0.9592873 1.0318538 :EIG00021: 1.0568337 1.0568337 1.5875472 1.5875472 1.5875472 :EIG00026: 1.7919712 1.7919712 1.7919712 2.1807207 2.5140836 :EIG00031: 2.5140836 2.5685230 2.5685230 2.5685230 3.0449572 :EIG00036: 3.0449572 3.0449572 3.1681407 3.1681407 3.1681407 :EIG00041: 3.2676196 3.5609867 3.5609867 3.6903384 3.6903384 :EIG00046: 3.6903384 3.7030535 3.7030535 3.7030535 3.7106362 :EIG00051: 3.7106362 3.8459460 4.0139098 4.0288865 4.0288865 :EIG00056: 4.0288865 4.0940402 4.0940402 4.0940402 4.2881301 :EIG00061: 4.2881301 4.2881301 4.4367584 4.4367584 4.4367584 :EIG00066: 4.7348888 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3967303 -2.3967303 -1.0697362 -1.0697362 -0.6069582 -0.6069582 -0.5083511 -0.5083511 -0.3984049 -0.3984049 -0.3984049 -0.3984049 0.3271403 0.3271403 0.3271403 0.3271403 0.3322912 0.3322912 0.5540779 0.5540779 0.5631535 0.5631535 0.5631535 0.5631535 0.8613666 0.8613666 0.8807496 0.8807496 0.8807496 0.8807496 0.9441415 0.9441415 0.9624235 0.9624235 0.9624235 0.9624235 0.9751608 0.9751608 1.0318538 1.0318538 1.0551462 1.0551462 1.0551462 1.0551462 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.877847 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2192 0.4935 2.1611 0.0000 0.0000 0.0000 0.1113 0.3986 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3738 4.8495 -0.6583 0.0346 -0.5068 0.0152 -0.4776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4621 0.3697 0.5045 0.4589 0.4392 2.1459 0.8186 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536317 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5941 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5548 0.1331 -0.5280 0.0270 -0.6707 0.0087 -0.7512 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: 0.0218 0.5146 4.4609 0.4914 0.0324 0.5716 0.0083 0.6012 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.142688 :SUM : SUM OF EIGENVALUES = -3.114711490 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97857256143 = 15.7743957115 sum_i Sigma_oo(i)*n(i)/2= 15.2605249586 *n/2= 17.2013304394 :EORB -0.530862959056 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699262077 Ry :2S 001: 2S -1588.899424709 Ry :2PP001: 2P* -1531.629676492 Ry :2P 001: 2P -1250.143277700 Ry :3S 001: 3S -400.294306646 Ry :3PP001: 3P* -374.365174174 Ry :3P 001: 3P -309.504325742 Ry :3DD001: 3D* -268.636934420 Ry :3D 001: 3D -255.487160238 Ry :4S 001: 4S -101.223202184 Ry :4PP001: 4P* -89.559780367 Ry :4P 001: 4P -72.650231048 Ry :4DD001: 4D* -54.132213444 Ry :4D 001: 4D -51.024513558 Ry :5S 001: 5S -21.668198293 Ry :5PP001: 5P* -17.148686459 Ry :5P 001: 5P -13.147382495 Ry :4FF001: 4F* -26.696886537 Ry :4F 001: 4F -25.887310505 Ry :5DD001: 5D* -6.544691696 Ry :5D 001: 5D -5.949798188 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368080959 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.149184 0.000000 7235096.791528 7238615.940712 :RTO002: 2 15.031735 0.000000 304.051976 319.083711 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1938768 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8725400 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5363168 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.13905 0.99871 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0434339 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8836225 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364718 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0086326 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001422 :DIS : CHARGE DISTANCE ( 0.0086326 for atom 1 spin 1) 0.0029723 :BIG check (qbig,qrms,qtot) 0.288D-02 0.353D-02 0.297D-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 12.78204 DISTAN 0.299D-01 % :CHARG: CLM CHARGE TOTAL 14.60712 DISTAN 0.107D-01 % :REDuction and DMIX in Broyd: 1.0930 0.2000 :INFO : Dynamic rescale 0.199D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 59 :INFO : Bounds 0.111D+00 0.200D+00 0.399D+01 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 1.988 RED 0.861 PRED 0.028 NEXT 0.025 :INFO : DMIXM and Projections 0.111D+00 0.251D-01 :DIRP : |BROYD|= 0.562D-02 |PRATT|= 0.466D-02 ANGLE= 175.8 DEGREES :DIRB : |BROYD|= 0.880D-02 |PRATT|= 0.929D-02 ANGLE= 156.4 DEGREES MSEC1 MIXING SCHEME WITH 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0421339 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8846092 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366285 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.14574956 ------- UO2.scf0 -------- --------- :ITE089: 89. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14785E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75539E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340391E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340391E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6116245E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6116245E-02 :DEN : DENSITY INTEGRALS = -20903.00052077 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84958 -2.84958 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53486 -2.84958 -0.68527 v5,v5c,v5x -3.53486 -2.84958 -0.68527 :VZERY:v0,v0c,v0x -0.80641 0.00000 -0.80641 v5,v5c,v5x -0.80641 0.00000 -0.80641 :VZERX:v0,v0c,v0x -0.80641 0.00000 -0.80641 v5,v5c,v5x -0.80641 0.00000 -0.80641 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3965601 -0.6071528 -0.5553660 -0.5553660 -0.5553660 :EIG00006: -0.5085471 0.3289170 0.3289170 0.3289170 0.5609433 :EIG00011: 0.5609433 0.5609433 0.8879499 0.8879499 0.8879499 :EIG00016: 0.9276812 0.9594452 0.9594452 0.9594452 1.0316322 :EIG00021: 1.0567227 1.0567227 1.5874593 1.5874593 1.5874593 :EIG00026: 1.7917909 1.7917909 1.7917909 2.1805346 2.5139353 :EIG00031: 2.5139353 2.5683197 2.5683197 2.5683197 3.0448399 :EIG00036: 3.0448399 3.0448399 3.1680092 3.1680092 3.1680092 :EIG00041: 3.2674665 3.5608353 3.5608353 3.6901821 3.6901821 :EIG00046: 3.6901821 3.7028826 3.7028826 3.7028826 3.7103945 :EIG00051: 3.7103945 3.8458067 4.0137304 4.0286428 4.0286428 :EIG00056: 4.0286428 4.0938292 4.0938292 4.0938292 4.2879738 :EIG00061: 4.2879738 4.2879738 4.4366309 4.4366309 4.4366309 :EIG00066: 4.7347318 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3965601 -2.3965601 -1.0696201 -1.0696201 -0.6071528 -0.6071528 -0.5085505 -0.5085505 -0.3983616 -0.3983616 -0.3983616 -0.3983616 0.3269530 0.3269530 0.3269530 0.3269530 0.3321021 0.3321021 0.5539297 0.5539297 0.5630272 0.5630272 0.5630272 0.5630272 0.8615943 0.8615943 0.8809607 0.8809607 0.8809607 0.8809607 0.9443596 0.9443596 0.9625884 0.9625884 0.9625884 0.9625884 0.9753193 0.9753193 1.0316322 1.0316322 1.0550358 1.0550358 1.0550358 1.0550358 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.876454 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2191 0.4934 2.1600 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3737 4.8491 -0.6582 0.0346 -0.5070 0.0152 -0.4778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4618 0.3699 0.5043 0.4588 0.4391 2.1449 0.8188 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536482 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5942 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5550 0.1332 -0.5280 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5144 4.4610 0.4912 0.0324 0.5716 0.0083 0.6012 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.141840 :SUM : SUM OF EIGENVALUES = -3.117204648 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97857256143 = 15.7743957115 sum_i Sigma_oo(i)*n(i)/2= 15.2605249586 *n/2= 17.2013304394 :EORB -0.530862959056 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698862336 Ry :2S 001: 2S -1588.898989107 Ry :2PP001: 2P* -1531.629249466 Ry :2P 001: 2P -1250.142842571 Ry :3S 001: 3S -400.293828457 Ry :3PP001: 3P* -374.364698474 Ry :3P 001: 3P -309.503847059 Ry :3DD001: 3D* -268.636459378 Ry :3D 001: 3D -255.486683679 Ry :4S 001: 4S -101.222730863 Ry :4PP001: 4P* -89.559309204 Ry :4P 001: 4P -72.649762088 Ry :4DD001: 4D* -54.131744048 Ry :4D 001: 4D -51.024044629 Ry :5S 001: 5S -21.667747974 Ry :5PP001: 5P* -17.148241784 Ry :5P 001: 5P -13.146954798 Ry :4FF001: 4F* -26.696413026 Ry :4F 001: 4F -25.886837344 Ry :5DD001: 5D* -6.544291959 Ry :5D 001: 5D -5.949407064 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368212609 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.934525 0.000000 7235096.786825 7238615.721350 :RTO002: 2 15.031635 0.000000 304.051935 319.083570 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1940916 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8711455 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364817 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.13820 0.99872 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0421339 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8846092 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366285 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0105162 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001475 :DIS : CHARGE DISTANCE ( 0.0105162 for atom 1 spin 1) 0.0036037 :BIG check (qbig,qrms,qtot) 0.351D-02 0.429D-02 0.360D-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 12.77483 DISTAN 0.359D-01 % :CHARG: CLM CHARGE TOTAL 14.60714 DISTAN 0.131D-01 % :REDuction and DMIX in Broyd: 1.0914 0.2000 :INFO : Dynamic rescale 0.198D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 60 :INFO : Bounds 0.911D-01 0.200D+00 0.484D+01 0.911D-01 :DIRM : MEMORY 8/8 RESCALE 1.976 RED 1.216 PRED 0.025 NEXT 0.021 :INFO : DMIXM and Projections 0.911D-01 0.207D-01 :DIRP : |BROYD|= 0.260D-03 |PRATT|= 0.458D-02 ANGLE= 165.4 DEGREES :DIRB : |BROYD|= 0.460D-03 |PRATT|= 0.928D-02 ANGLE= 142.0 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0420754 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8846477 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366384 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.14635089 ------- UO2.scf0 -------- --------- :ITE090: 90. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14784E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75537E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340564E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340564E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6116394E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6116394E-02 :DEN : DENSITY INTEGRALS = -20903.00229142 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84955 -2.84955 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53483 -2.84955 -0.68527 v5,v5c,v5x -3.53483 -2.84955 -0.68527 :VZERY:v0,v0c,v0x -0.80640 0.00000 -0.80640 v5,v5c,v5x -0.80640 0.00000 -0.80640 :VZERX:v0,v0c,v0x -0.80640 0.00000 -0.80640 v5,v5c,v5x -0.80640 0.00000 -0.80640 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3965527 -0.6071596 -0.5553636 -0.5553636 -0.5553636 :EIG00006: -0.5085537 0.3289101 0.3289101 0.3289101 0.5609386 :EIG00011: 0.5609386 0.5609386 0.8879603 0.8879603 0.8879603 :EIG00016: 0.9276941 0.9594524 0.9594524 0.9594524 1.0316200 :EIG00021: 1.0567171 1.0567171 1.5874567 1.5874567 1.5874567 :EIG00026: 1.7917817 1.7917817 1.7917817 2.1805211 2.5139285 :EIG00031: 2.5139285 2.5683114 2.5683114 2.5683114 3.0448349 :EIG00036: 3.0448349 3.0448349 3.1680034 3.1680034 3.1680034 :EIG00041: 3.2674613 3.5608266 3.5608266 3.6901747 3.6901747 :EIG00046: 3.6901747 3.7028757 3.7028757 3.7028757 3.7103845 :EIG00051: 3.7103845 3.8458004 4.0137174 4.0286305 4.0286305 :EIG00056: 4.0286305 4.0938195 4.0938195 4.0938195 4.2879668 :EIG00061: 4.2879668 4.2879668 4.4366219 4.4366219 4.4366219 :EIG00066: 4.7347261 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3965527 -2.3965527 -1.0696152 -1.0696152 -0.6071596 -0.6071596 -0.5085571 -0.5085571 -0.3983600 -0.3983600 -0.3983599 -0.3983599 0.3269461 0.3269461 0.3269461 0.3269461 0.3320951 0.3320951 0.5539245 0.5539245 0.5630228 0.5630228 0.5630228 0.5630228 0.8616055 0.8616055 0.8809705 0.8809705 0.8809705 0.8809705 0.9443717 0.9443717 0.9625960 0.9625960 0.9625960 0.9625960 0.9753264 0.9753264 1.0316200 1.0316200 1.0550302 1.0550302 1.0550302 1.0550302 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.876395 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2191 0.4934 2.1600 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3737 4.8491 -0.6582 0.0346 -0.5070 0.0152 -0.4778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4617 0.3699 0.5043 0.4588 0.4391 2.1448 0.8188 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536481 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5942 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5550 0.1332 -0.5280 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5143 4.4610 0.4912 0.0324 0.5716 0.0083 0.6012 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.141802 :SUM : SUM OF EIGENVALUES = -3.117291663 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97857256143 = 15.7743957115 sum_i Sigma_oo(i)*n(i)/2= 15.2605249586 *n/2= 17.2013304394 :EORB -0.530862959056 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698836882 Ry :2S 001: 2S -1588.898963406 Ry :2PP001: 2P* -1531.629223839 Ry :2P 001: 2P -1250.142816876 Ry :3S 001: 3S -400.293802785 Ry :3PP001: 3P* -374.364672741 Ry :3P 001: 3P -309.503821510 Ry :3DD001: 3D* -268.636433631 Ry :3D 001: 3D -255.486657965 Ry :4S 001: 4S -101.222707255 Ry :4PP001: 4P* -89.559285573 Ry :4P 001: 4P -72.649738701 Ry :4DD001: 4D* -54.131720609 Ry :4D 001: 4D -51.024021251 Ry :5S 001: 5S -21.667725994 Ry :5PP001: 5P* -17.148220106 Ry :5P 001: 5P -13.146934053 Ry :4FF001: 4F* -26.696389443 Ry :4F 001: 4F -25.886813802 Ry :5DD001: 5D* -6.544272725 Ry :5D 001: 5D -5.949388296 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368212864 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.925158 0.000000 7235096.783140 7238615.708298 :RTO002: 2 15.031622 0.000000 304.051925 319.083547 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1941117 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8710873 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364815 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.13816 0.99872 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0420754 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8846477 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366384 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0105993 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001497 :DIS : CHARGE DISTANCE ( 0.0105993 for atom 1 spin 1) 0.0036329 :BIG check (qbig,qrms,qtot) 0.353D-02 0.433D-02 0.363D-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 12.77448 DISTAN 0.362D-01 % :CHARG: CLM CHARGE TOTAL 14.60714 DISTAN 0.132D-01 % :REDuction and DMIX in Broyd: 1.0914 0.2000 :INFO : Dynamic rescale 0.197D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 61 :INFO : Bounds 0.904D-01 0.200D+00 0.513D+01 0.904D-01 :DIRM : MEMORY 8/8 RESCALE 1.966 RED 1.008 PRED 0.021 NEXT 0.019 :INFO : DMIXM and Projections 0.904D-01 0.195D-01 :DIRP : |BROYD|= 0.277D-02 |PRATT|= 0.455D-02 ANGLE= 3.5 DEGREES :DIRB : |BROYD|= 0.407D-02 |PRATT|= 0.927D-02 ANGLE= 24.5 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0427029 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8841844 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5365564 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.14637923 ------- UO2.scf0 -------- --------- :ITE091: 91. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14793E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75551E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340333E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340333E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115720E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115720E-02 :DEN : DENSITY INTEGRALS = -20902.98918918 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84992 -2.84992 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53524 -2.84992 -0.68531 v5,v5c,v5x -3.53524 -2.84992 -0.68531 :VZERY:v0,v0c,v0x -0.80646 0.00000 -0.80646 v5,v5c,v5x -0.80646 0.00000 -0.80646 :VZERX:v0,v0c,v0x -0.80646 0.00000 -0.80646 v5,v5c,v5x -0.80646 0.00000 -0.80646 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3966170 -0.6070646 -0.5553793 -0.5553793 -0.5553793 :EIG00006: -0.5084575 0.3290031 0.3290031 0.3290031 0.5610082 :EIG00011: 0.5610082 0.5610082 0.8878725 0.8878725 0.8878725 :EIG00016: 0.9276030 0.9593942 0.9593942 0.9593942 1.0317326 :EIG00021: 1.0567802 1.0567802 1.5875055 1.5875055 1.5875055 :EIG00026: 1.7918766 1.7918766 1.7918766 2.1806182 2.5140077 :EIG00031: 2.5140077 2.5684142 2.5684142 2.5684142 3.0448994 :EIG00036: 3.0448994 3.0448994 3.1680762 3.1680762 3.1680762 :EIG00041: 3.2675405 3.5609097 3.5609097 3.6902574 3.6902574 :EIG00046: 3.6902574 3.7029639 3.7029639 3.7029639 3.7105038 :EIG00051: 3.7105038 3.8458755 4.0138119 4.0287537 4.0287537 :EIG00056: 4.0287537 4.0939269 4.0939269 4.0939269 4.2880507 :EIG00061: 4.2880507 4.2880507 4.4366963 4.4366963 4.4366963 :EIG00066: 4.7348102 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3966170 -2.3966170 -1.0696552 -1.0696552 -0.6070646 -0.6070646 -0.5084608 -0.5084608 -0.3983673 -0.3983673 -0.3983673 -0.3983673 0.3270388 0.3270388 0.3270388 0.3270388 0.3321886 0.3321886 0.5539996 0.5539996 0.5630886 0.5630886 0.5630886 0.5630886 0.8615147 0.8615147 0.8808879 0.8808879 0.8808879 0.8808879 0.9442830 0.9442830 0.9625344 0.9625344 0.9625344 0.9625344 0.9752681 0.9752681 1.0317326 1.0317326 1.0550931 1.0550931 1.0550931 1.0550931 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.876961 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2191 0.4934 2.1604 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3737 4.8493 -0.6582 0.0346 -0.5069 0.0152 -0.4777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4619 0.3698 0.5044 0.4588 0.4392 2.1452 0.8187 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536419 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5942 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5549 0.1332 -0.5280 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5144 4.4610 0.4913 0.0324 0.5716 0.0083 0.6012 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.142124 :SUM : SUM OF EIGENVALUES = -3.115970173 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97857256143 = 15.7743957115 sum_i Sigma_oo(i)*n(i)/2= 15.2605249586 *n/2= 17.2013304394 :EORB -0.530862959056 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698991321 Ry :2S 001: 2S -1588.899135522 Ry :2PP001: 2P* -1531.629391736 Ry :2P 001: 2P -1250.142988764 Ry :3S 001: 3S -400.293996547 Ry :3PP001: 3P* -374.364865161 Ry :3P 001: 3P -309.504015697 Ry :3DD001: 3D* -268.636625687 Ry :3D 001: 3D -255.486850836 Ry :4S 001: 4S -101.222900790 Ry :4PP001: 4P* -89.559478998 Ry :4P 001: 4P -72.649931527 Ry :4DD001: 4D* -54.131913574 Ry :4D 001: 4D -51.024214120 Ry :5S 001: 5S -21.667912925 Ry :5PP001: 5P* -17.148404673 Ry :5P 001: 5P -13.147111506 Ry :4FF001: 4F* -26.696584295 Ry :4F 001: 4F -25.887008556 Ry :5DD001: 5D* -6.544438148 Ry :5D 001: 5D -5.949550004 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368155115 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.019661 0.000000 7235096.779400 7238615.799061 :RTO002: 2 15.031692 0.000000 304.051952 319.083644 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1939935 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8716531 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364194 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.13849 0.99872 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0427029 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8841844 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5365564 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0097906 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001372 :DIS : CHARGE DISTANCE ( 0.0097906 for atom 1 spin 1) 0.0033550 :BIG check (qbig,qrms,qtot) 0.326D-02 0.400D-02 0.335D-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 12.77807 DISTAN 0.334D-01 % :CHARG: CLM CHARGE TOTAL 14.60713 DISTAN 0.122D-01 % :REDuction and DMIX in Broyd: 1.0920 0.2000 :INFO : Dynamic rescale 0.196D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 62 :INFO : Bounds 0.979D-01 0.200D+00 0.144D+02 0.979D-01 :DIRM : MEMORY 8/8 RESCALE 1.955 RED 0.924 PRED 0.019 NEXT 0.007 :INFO : DMIXM and Projections 0.979D-01 0.695D-02 :DIRP : |BROYD|= 0.140D-01 |PRATT|= 0.453D-02 ANGLE= 3.7 DEGREES :DIRB : |BROYD|= 0.208D-01 |PRATT|= 0.925D-02 ANGLE= 24.7 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0459020 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8818000 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5361490 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.14616171 ------- UO2.scf0 -------- --------- :ITE092: 92. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14837E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75622E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339428E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339428E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6112501E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6112501E-02 :DEN : DENSITY INTEGRALS = -20902.92163361 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85182 -2.85182 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53734 -2.85182 -0.68552 v5,v5c,v5x -3.53734 -2.85182 -0.68552 :VZERY:v0,v0c,v0x -0.80676 0.00000 -0.80676 v5,v5c,v5x -0.80676 0.00000 -0.80676 :VZERX:v0,v0c,v0x -0.80676 0.00000 -0.80676 v5,v5c,v5x -0.80676 0.00000 -0.80676 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3969527 -0.6065732 -0.5554657 -0.5554657 -0.5554657 :EIG00006: -0.5079577 0.3294825 0.3294825 0.3294825 0.5613671 :EIG00011: 0.5613671 0.5613671 0.8874178 0.8874178 0.8874178 :EIG00016: 0.9271395 0.9590914 0.9590914 0.9590914 1.0323012 :EIG00021: 1.0570974 1.0570974 1.5877569 1.5877569 1.5877569 :EIG00026: 1.7923562 1.7923562 1.7923562 2.1811005 2.5144092 :EIG00031: 2.5144092 2.5689399 2.5689399 2.5689399 3.0452273 :EIG00036: 3.0452273 3.0452273 3.1684445 3.1684445 3.1684445 :EIG00041: 3.2679480 3.5613259 3.5613259 3.6906759 3.6906759 :EIG00046: 3.6906759 3.7034146 3.7034146 3.7034146 3.7111152 :EIG00051: 3.7111152 3.8462562 4.0142807 4.0293785 4.0293785 :EIG00056: 4.0293785 4.0944728 4.0944728 4.0944728 4.2884760 :EIG00061: 4.2884760 4.2884760 4.4370644 4.4370644 4.4370644 :EIG00066: 4.7352396 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3969527 -2.3969527 -1.0698660 -1.0698660 -0.6065732 -0.6065732 -0.5079611 -0.5079611 -0.3984107 -0.3984107 -0.3984107 -0.3984107 0.3275166 0.3275166 0.3275166 0.3275166 0.3326706 0.3326706 0.5543872 0.5543872 0.5634276 0.5634276 0.5634276 0.5634276 0.8610463 0.8610463 0.8804602 0.8804602 0.8804602 0.8804602 0.9438297 0.9438297 0.9622147 0.9622147 0.9622147 0.9622147 0.9749643 0.9749643 1.0323012 1.0323012 1.0554089 1.0554089 1.0554089 1.0554089 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.879863 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2195 0.4937 2.1626 0.0000 0.0000 0.0000 0.1113 0.3987 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9246 -2.3741 4.8500 -0.6583 0.0346 -0.5065 0.0152 -0.4773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4624 0.3695 0.5048 0.4591 0.4396 2.1475 0.8184 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536080 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5939 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0564 0.0000 0.0000 0.0000 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: 1.8374 -0.5544 0.1330 -0.5280 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5148 4.4608 0.4917 0.0324 0.5717 0.0083 0.6014 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.143784 :SUM : SUM OF EIGENVALUES = -3.109183592 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97857256143 = 15.7743957115 sum_i Sigma_oo(i)*n(i)/2= 15.2605249586 *n/2= 17.2013304394 :EORB -0.530862959056 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699788249 Ry :2S 001: 2S -1588.900024245 Ry :2PP001: 2P* -1531.630258600 Ry :2P 001: 2P -1250.143876300 Ry :3S 001: 3S -400.294997163 Ry :3PP001: 3P* -374.365858810 Ry :3P 001: 3P -309.505018536 Ry :3DD001: 3D* -268.637617478 Ry :3D 001: 3D -255.487846848 Ry :4S 001: 4S -101.223900005 Ry :4PP001: 4P* -89.560477636 Ry :4P 001: 4P -72.650926776 Ry :4DD001: 4D* -54.132909558 Ry :4D 001: 4D -51.025209522 Ry :5S 001: 5S -21.668875547 Ry :5PP001: 5P* -17.149355105 Ry :5P 001: 5P -13.148025310 Ry :4FF001: 4F* -26.697590024 Ry :4F 001: 4F -25.888013747 Ry :5DD001: 5D* -6.545290385 Ry :5D 001: 5D -5.950383236 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367836310 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.505785 0.000000 7235096.760278 7238616.266063 :RTO002: 2 15.032028 0.000000 304.052061 319.084088 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1934307 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8745586 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5360795 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14015 0.99870 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0459020 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8818000 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5361490 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0056483 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000869 :DIS : CHARGE DISTANCE ( 0.0056483 for atom 1 spin 1) 0.0019407 :BIG check (qbig,qrms,qtot) 0.188D-02 0.231D-02 0.194D-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 12.79631 DISTAN 0.192D-01 % :CHARG: CLM CHARGE TOTAL 14.60709 DISTAN 0.703D-02 % :REDuction and DMIX in Broyd: 1.0954 0.2000 :INFO : Dynamic rescale 0.194D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 63 :INFO : Bounds 0.170D+00 0.200D+00 0.865D+01 0.170D+00 :DIRM : MEMORY 8/8 RESCALE 1.942 RED 0.577 PRED 0.007 NEXT 0.012 :INFO : DMIXM and Projections 0.170D+00 0.116D-01 :DIRP : |BROYD|= 0.205D-02 |PRATT|= 0.450D-02 ANGLE= 3.7 DEGREES :DIRB : |BROYD|= 0.305D-02 |PRATT|= 0.924D-02 ANGLE= 23.4 DEGREES MSEC1 MIXING SCHEME WITH 0.170 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0463725 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8814478 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5360899 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.14504125 ------- UO2.scf0 -------- --------- :ITE093: 93. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14844E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75633E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339174E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339174E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6112015E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6112015E-02 :DEN : DENSITY INTEGRALS = -20902.91045236 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85210 -2.85210 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53765 -2.85210 -0.68554 v5,v5c,v5x -3.53765 -2.85210 -0.68554 :VZERY:v0,v0c,v0x -0.80680 0.00000 -0.80680 v5,v5c,v5x -0.80680 0.00000 -0.80680 :VZERX:v0,v0c,v0x -0.80680 0.00000 -0.80680 v5,v5c,v5x -0.80680 0.00000 -0.80680 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3970057 -0.6064984 -0.5554810 -0.5554810 -0.5554810 :EIG00006: -0.5078811 0.3295547 0.3295547 0.3295547 0.5614215 :EIG00011: 0.5614215 0.5614215 0.8873462 0.8873462 0.8873462 :EIG00016: 0.9270658 0.9590441 0.9590441 0.9590441 1.0323871 :EIG00021: 1.0571429 1.0571429 1.5877944 1.5877944 1.5877944 :EIG00026: 1.7924269 1.7924269 1.7924269 2.1811754 2.5144676 :EIG00031: 2.5144676 2.5690172 2.5690172 2.5690172 3.0452752 :EIG00036: 3.0452752 3.0452752 3.1684971 3.1684971 3.1684971 :EIG00041: 3.2680080 3.5613869 3.5613869 3.6907368 3.6907368 :EIG00046: 3.6907368 3.7034805 3.7034805 3.7034805 3.7112058 :EIG00051: 3.7112058 3.8463117 4.0143531 4.0294719 4.0294719 :EIG00056: 4.0294719 4.0945531 4.0945531 4.0945531 4.2885373 :EIG00061: 4.2885373 4.2885373 4.4371194 4.4371194 4.4371194 :EIG00066: 4.7353009 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3970057 -2.3970057 -1.0699002 -1.0699002 -0.6064984 -0.6064984 -0.5078844 -0.5078844 -0.3984195 -0.3984195 -0.3984195 -0.3984195 0.3275885 0.3275885 0.3275885 0.3275885 0.3327432 0.3327432 0.5544461 0.5544461 0.5634789 0.5634789 0.5634789 0.5634789 0.8609725 0.8609725 0.8803929 0.8803929 0.8803929 0.8803929 0.9437578 0.9437578 0.9621646 0.9621646 0.9621646 0.9621646 0.9749167 0.9749167 1.0323871 1.0323871 1.0554543 1.0554543 1.0554543 1.0554543 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.880325 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2196 0.4937 2.1630 0.0000 0.0000 0.0000 0.1113 0.3988 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9246 -2.3741 4.8501 -0.6583 0.0346 -0.5064 0.0152 -0.4772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4623 0.3694 0.5048 0.4591 0.4397 2.1478 0.8184 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536011 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5938 0.0594 0.0170 0.0000 0.0000 0.0000 0.0196 0.0564 0.0000 0.0000 0.0000 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: 1.8374 -0.5544 0.1330 -0.5280 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5149 4.4608 0.4918 0.0324 0.5718 0.0083 0.6014 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.144045 :SUM : SUM OF EIGENVALUES = -3.108171685 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97857256143 = 15.7743957115 sum_i Sigma_oo(i)*n(i)/2= 15.2605249586 *n/2= 17.2013304394 :EORB -0.530862959056 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699934953 Ry :2S 001: 2S -1588.900181620 Ry :2PP001: 2P* -1531.630413447 Ry :2P 001: 2P -1250.144033532 Ry :3S 001: 3S -400.295166003 Ry :3PP001: 3P* -374.366027070 Ry :3P 001: 3P -309.505187286 Ry :3DD001: 3D* -268.637785615 Ry :3D 001: 3D -255.488015337 Ry :4S 001: 4S -101.224062534 Ry :4PP001: 4P* -89.560640164 Ry :4P 001: 4P -72.651087932 Ry :4DD001: 4D* -54.133070960 Ry :4D 001: 4D -51.025370587 Ry :5S 001: 5S -21.669027035 Ry :5PP001: 5P* -17.149504519 Ry :5P 001: 5P -13.148168501 Ry :4FF001: 4F* -26.697752837 Ry :4F 001: 4F -25.888176351 Ry :5DD001: 5D* -6.545423658 Ry :5D 001: 5D -5.950513458 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367778204 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.580122 0.000000 7235096.768856 7238616.348978 :RTO002: 2 15.032055 0.000000 304.052066 319.084121 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1933655 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8750211 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5360115 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14041 0.99870 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0463725 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8814478 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5360899 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0050161 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000762 :DIS : CHARGE DISTANCE ( 0.0050161 for atom 1 spin 1) 0.0017228 :BIG check (qbig,qrms,qtot) 0.167D-02 0.205D-02 0.172D-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 12.79900 DISTAN 0.171D-01 % :CHARG: CLM CHARGE TOTAL 14.60708 DISTAN 0.625D-02 % :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.193D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 64 :INFO : Bounds 0.200D+00 0.200D+00 0.872D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.930 RED 0.889 PRED 0.012 NEXT 0.011 :INFO : DMIXM and Projections 0.200D+00 0.115D-01 :DIRP : |BROYD|= 0.274D-02 |PRATT|= 0.469D-02 ANGLE= 3.9 DEGREES :DIRB : |BROYD|= 0.410D-02 |PRATT|= 0.967D-02 ANGLE= 23.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0470115 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8809780 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5360052 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.14486857 ------- UO2.scf0 -------- --------- :ITE094: 94. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14853E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75647E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5338701E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5338701E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6111314E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6111314E-02 :DEN : DENSITY INTEGRALS = -20902.89554838 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85248 -2.85248 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53806 -2.85248 -0.68558 v5,v5c,v5x -3.53806 -2.85248 -0.68558 :VZERY:v0,v0c,v0x -0.80686 0.00000 -0.80686 v5,v5c,v5x -0.80686 0.00000 -0.80686 :VZERX:v0,v0c,v0x -0.80686 0.00000 -0.80686 v5,v5c,v5x -0.80686 0.00000 -0.80686 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4440 E(BOTTOM)= -2.960 E(TOP)= -1.928 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3970753 -0.6064011 -0.5555002 -0.5555002 -0.5555002 :EIG00006: -0.5077819 0.3296494 0.3296494 0.3296494 0.5614920 :EIG00011: 0.5614920 0.5614920 0.8872518 0.8872518 0.8872518 :EIG00016: 0.9269689 0.9589807 0.9589807 0.9589807 1.0325026 :EIG00021: 1.0572046 1.0572046 1.5878434 1.5878434 1.5878434 :EIG00026: 1.7925219 1.7925219 1.7925219 2.1812776 2.5145460 :EIG00031: 2.5145460 2.5691204 2.5691204 2.5691204 3.0453392 :EIG00036: 3.0453392 3.0453392 3.1685680 3.1685680 3.1685680 :EIG00041: 3.2680872 3.5614697 3.5614697 3.6908189 3.6908189 :EIG00046: 3.6908189 3.7035685 3.7035685 3.7035685 3.7113265 :EIG00051: 3.7113265 3.8463871 4.0144523 4.0295972 4.0295972 :EIG00056: 4.0295972 4.0946611 4.0946611 4.0946611 4.2886197 :EIG00061: 4.2886197 4.2886197 4.4371946 4.4371946 4.4371946 :EIG00066: 4.7353834 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3970753 -2.3970753 -1.0699445 -1.0699445 -0.6064011 -0.6064011 -0.5077853 -0.5077853 -0.3984301 -0.3984301 -0.3984300 -0.3984300 0.3276829 0.3276829 0.3276829 0.3276829 0.3328384 0.3328384 0.5545224 0.5545224 0.5635453 0.5635453 0.5635453 0.5635453 0.8608751 0.8608751 0.8803040 0.8803040 0.8803040 0.8803040 0.9436631 0.9436631 0.9620978 0.9620978 0.9620978 0.9620978 0.9748530 0.9748530 1.0325026 1.0325026 1.0555158 1.0555158 1.0555158 1.0555158 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.880926 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2196 0.4938 2.1634 0.0000 0.0000 0.0000 0.1113 0.3988 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9246 -2.3742 4.8503 -0.6583 0.0346 -0.5063 0.0152 -0.4772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4625 0.3693 0.5049 0.4592 0.4397 2.1483 0.8183 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.535941 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5937 0.0594 0.0170 0.0000 0.0000 0.0000 0.0196 0.0564 0.0000 0.0000 0.0000 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: 1.8374 -0.5543 0.1330 -0.5281 0.0270 -0.6708 0.0087 -0.7511 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: 0.0218 0.5150 4.4608 0.4919 0.0324 0.5718 0.0083 0.6015 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.144389 :SUM : SUM OF EIGENVALUES = -3.106841989 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97857256143 = 15.7743957115 sum_i Sigma_oo(i)*n(i)/2= 15.2605249586 *n/2= 17.2013304394 :EORB -0.530862959056 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.700129883 Ry :2S 001: 2S -1588.900390605 Ry :2PP001: 2P* -1531.630619094 Ry :2P 001: 2P -1250.144242327 Ry :3S 001: 3S -400.295390156 Ry :3PP001: 3P* -374.366250458 Ry :3P 001: 3P -309.505411316 Ry :3DD001: 3D* -268.638008840 Ry :3D 001: 3D -255.488239024 Ry :4S 001: 4S -101.224278360 Ry :4PP001: 4P* -89.560855989 Ry :4P 001: 4P -72.651301969 Ry :4DD001: 4D* -54.133285323 Ry :4D 001: 4D -51.025584513 Ry :5S 001: 5S -21.669228475 Ry :5PP001: 5P* -17.149703196 Ry :5P 001: 5P -13.148358876 Ry :4FF001: 4F* -26.697969067 Ry :4F 001: 4F -25.888392309 Ry :5DD001: 5D* -6.545600755 Ry :5D 001: 5D -5.950686468 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367709234 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.661971 0.000000 7235096.780212 7238616.442183 :RTO002: 2 15.032110 0.000000 304.052077 319.084188 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1932500 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8756226 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5359410 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14075 0.99870 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0470115 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8809780 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5360052 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0041746 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000627 :DIS : CHARGE DISTANCE ( 0.0041746 for atom 1 spin 1) 0.0014334 :BIG check (qbig,qrms,qtot) 0.139D-02 0.170D-02 0.143D-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 12.80264 DISTAN 0.143D-01 % :CHARG: CLM CHARGE TOTAL 14.60708 DISTAN 0.519D-02 % :REDuction and DMIX in Broyd: 1.0966 0.2000 :INFO : Dynamic rescale 0.192D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 65 :INFO : Bounds 0.240D+00 0.200D+00 0.619D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.917 RED 0.832 PRED 0.011 NEXT 0.016 :INFO : DMIXM and Projections 0.200D+00 0.162D-01 :DIRP : |BROYD|= 0.238D-02 |PRATT|= 0.389D-02 ANGLE= 3.9 DEGREES :DIRB : |BROYD|= 0.356D-02 |PRATT|= 0.803D-02 ANGLE= 23.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0475683 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8805693 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5359312 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.14463322 ------- UO2.scf0 -------- --------- :ITE095: 95. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14860E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75659E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5338237E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5338237E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6110665E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6110665E-02 :DEN : DENSITY INTEGRALS = -20902.88252016 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85282 -2.85282 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53842 -2.85282 -0.68560 v5,v5c,v5x -3.53842 -2.85282 -0.68560 :VZERY:v0,v0c,v0x -0.80691 0.00000 -0.80691 v5,v5c,v5x -0.80691 0.00000 -0.80691 :VZERX:v0,v0c,v0x -0.80691 0.00000 -0.80691 v5,v5c,v5x -0.80691 0.00000 -0.80691 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4440 E(BOTTOM)= -2.960 E(TOP)= -1.928 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3971359 -0.6063158 -0.5555167 -0.5555167 -0.5555167 :EIG00006: -0.5076951 0.3297323 0.3297323 0.3297323 0.5615539 :EIG00011: 0.5615539 0.5615539 0.8871694 0.8871694 0.8871694 :EIG00016: 0.9268832 0.9589257 0.9589257 0.9589257 1.0326058 :EIG00021: 1.0572591 1.0572591 1.5878863 1.5878863 1.5878863 :EIG00026: 1.7926062 1.7926062 1.7926062 2.1813716 2.5146148 :EIG00031: 2.5146148 2.5692105 2.5692105 2.5692105 3.0453956 :EIG00036: 3.0453956 3.0453956 3.1686301 3.1686301 3.1686301 :EIG00041: 3.2681563 3.5615436 3.5615436 3.6908909 3.6908909 :EIG00046: 3.6908909 3.7036453 3.7036453 3.7036453 3.7114320 :EIG00051: 3.7114320 3.8464528 4.0145432 4.0297084 4.0297084 :EIG00056: 4.0297084 4.0947559 4.0947559 4.0947559 4.2886920 :EIG00061: 4.2886920 4.2886920 4.4372634 4.4372634 4.4372634 :EIG00066: 4.7354549 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3971359 -2.3971359 -1.0699829 -1.0699829 -0.6063158 -0.6063158 -0.5076985 -0.5076985 -0.3984389 -0.3984389 -0.3984389 -0.3984389 0.3277655 0.3277655 0.3277655 0.3277655 0.3329218 0.3329218 0.5545895 0.5545895 0.5636037 0.5636037 0.5636037 0.5636037 0.8607899 0.8607899 0.8802264 0.8802264 0.8802264 0.8802264 0.9435797 0.9435797 0.9620398 0.9620398 0.9620398 0.9620398 0.9747979 0.9747979 1.0326058 1.0326058 1.0555700 1.0555700 1.0555700 1.0555700 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.881448 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9885 5.2197 0.4938 2.1638 0.0000 0.0000 0.0000 0.1113 0.3989 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9246 -2.3743 4.8504 -0.6583 0.0346 -0.5063 0.0152 -0.4771 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4624 0.3693 0.5050 0.4592 0.4398 2.1487 0.8182 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.535880 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5937 0.0594 0.0170 0.0000 0.0000 0.0000 0.0196 0.0564 0.0000 0.0000 0.0000 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: 1.8374 -0.5542 0.1329 -0.5281 0.0270 -0.6708 0.0087 -0.7511 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: 0.0218 0.5151 4.4608 0.4920 0.0324 0.5718 0.0083 0.6015 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.144692 :SUM : SUM OF EIGENVALUES = -3.105672371 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97857256143 = 15.7743957115 sum_i Sigma_oo(i)*n(i)/2= 15.2605249586 *n/2= 17.2013304394 :EORB -0.530862959056 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.700302441 Ry :2S 001: 2S -1588.900574470 Ry :2PP001: 2P* -1531.630800257 Ry :2P 001: 2P -1250.144426035 Ry :3S 001: 3S -400.295586142 Ry :3PP001: 3P* -374.366445863 Ry :3P 001: 3P -309.505607141 Ry :3DD001: 3D* -268.638204118 Ry :3D 001: 3D -255.488434656 Ry :4S 001: 4S -101.224466695 Ry :4PP001: 4P* -89.561044334 Ry :4P 001: 4P -72.651488787 Ry :4DD001: 4D* -54.133472425 Ry :4D 001: 4D -51.025771243 Ry :5S 001: 5S -21.669404581 Ry :5PP001: 5P* -17.149876901 Ry :5P 001: 5P -13.148525347 Ry :4FF001: 4F* -26.698157732 Ry :4F 001: 4F -25.888580739 Ry :5DD001: 5D* -6.545755599 Ry :5D 001: 5D -5.950837730 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367649003 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.748959 0.000000 7235096.791321 7238616.540280 :RTO002: 2 15.032157 0.000000 304.052090 319.084247 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1931536 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8761451 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5358798 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14106 0.99870 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0475683 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8805693 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5359312 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0034413 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000506 :DIS : CHARGE DISTANCE ( 0.0034413 for atom 1 spin 1) 0.0011808 :BIG check (qbig,qrms,qtot) 0.115D-02 0.141D-02 0.118D-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 12.80584 DISTAN 0.118D-01 % :CHARG: CLM CHARGE TOTAL 14.60707 DISTAN 0.427D-02 % :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.186D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 66 :INFO : Bounds 0.243D+00 0.200D+00 0.282D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.862 RED 0.824 PRED 0.016 NEXT 0.035 :INFO : DMIXM and Projections 0.200D+00 0.355D-01 :DIRP : |BROYD|= 0.110D-01 |PRATT|= 0.313D-02 ANGLE= 3.7 DEGREES :DIRB : |BROYD|= 0.167D-01 |PRATT|= 0.658D-02 ANGLE= 23.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0502002 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8786190 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5355904 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.14442676 ------- UO2.scf0 -------- --------- :ITE096: 96. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14897E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75717E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336776E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336776E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6107955E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6107955E-02 :DEN : DENSITY INTEGRALS = -20902.82433629 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85439 -2.85439 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54014 -2.85439 -0.68574 v5,v5c,v5x -3.54014 -2.85439 -0.68574 :VZERY:v0,v0c,v0x -0.80714 0.00000 -0.80714 v5,v5c,v5x -0.80714 0.00000 -0.80714 :VZERX:v0,v0c,v0x -0.80714 0.00000 -0.80714 v5,v5c,v5x -0.80714 0.00000 -0.80714 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4445 E(BOTTOM)= -2.961 E(TOP)= -1.928 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.5990 E(BOTTOM)= -1.104 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3974141 -0.6059092 -0.5555890 -0.5555890 -0.5555890 :EIG00006: -0.5072810 0.3301279 0.3301279 0.3301279 0.5618502 :EIG00011: 0.5618502 0.5618502 0.8867915 0.8867915 0.8867915 :EIG00016: 0.9264966 0.9586749 0.9586749 0.9586749 1.0330844 :EIG00021: 1.0575187 1.0575187 1.5880944 1.5880944 1.5880944 :EIG00026: 1.7930032 1.7930032 1.7930032 2.1817930 2.5149433 :EIG00031: 2.5149433 2.5696411 2.5696411 2.5696411 3.0456656 :EIG00036: 3.0456656 3.0456656 3.1689294 3.1689294 3.1689294 :EIG00041: 3.2684829 3.5618899 3.5618899 3.6912335 3.6912335 :EIG00046: 3.6912335 3.7040139 3.7040139 3.7040139 3.7119344 :EIG00051: 3.7119344 3.8467640 4.0149516 4.0302292 4.0302292 :EIG00056: 4.0302292 4.0952053 4.0952053 4.0952053 4.2890386 :EIG00061: 4.2890386 4.2890386 4.4375792 4.4375792 4.4375792 :EIG00066: 4.7358028 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3974141 -2.3974141 -1.0701579 -1.0701579 -0.6059092 -0.6059092 -0.5072843 -0.5072843 -0.3984758 -0.3984758 -0.3984758 -0.3984758 0.3281597 0.3281597 0.3281597 0.3281597 0.3333195 0.3333195 0.5549097 0.5549097 0.5638834 0.5638834 0.5638834 0.5638834 0.8604004 0.8604004 0.8798710 0.8798710 0.8798710 0.8798710 0.9432019 0.9432019 0.9617748 0.9617748 0.9617748 0.9617748 0.9745460 0.9745460 1.0330844 1.0330844 1.0558286 1.0558286 1.0558286 1.0558286 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.883895 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9885 5.2200 0.4940 2.1657 0.0000 0.0000 0.0000 0.1114 0.3990 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9246 -2.3745 4.8510 -0.6584 0.0346 -0.5059 0.0152 -0.4767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4627 0.3690 0.5054 0.4594 0.4402 2.1505 0.8180 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.535586 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5934 0.0594 0.0170 0.0000 0.0000 0.0000 0.0196 0.0564 0.0000 0.0000 0.0000 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: 1.8374 -0.5538 0.1328 -0.5281 0.0270 -0.6708 0.0087 -0.7512 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: 0.0218 0.5153 4.4606 0.4923 0.0324 0.5719 0.0083 0.6016 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.146087 :SUM : SUM OF EIGENVALUES = -3.100054339 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97857256143 = 15.7743957115 sum_i Sigma_oo(i)*n(i)/2= 15.2605249586 *n/2= 17.2013304394 :EORB -0.530862959056 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.701039928 Ry :2S 001: 2S -1588.901374948 Ry :2PP001: 2P* -1531.631585742 Ry :2P 001: 2P -1250.145225674 Ry :3S 001: 3S -400.296458690 Ry :3PP001: 3P* -374.367314367 Ry :3P 001: 3P -309.506480078 Ry :3DD001: 3D* -268.639071636 Ry :3D 001: 3D -255.489304626 Ry :4S 001: 4S -101.225318567 Ry :4PP001: 4P* -89.561896024 Ry :4P 001: 4P -72.652335134 Ry :4DD001: 4D* -54.134319796 Ry :4D 001: 4D -51.026617391 Ry :5S 001: 5S -21.670210451 Ry :5PP001: 5P* -17.150672108 Ry :5P 001: 5P -13.149288486 Ry :4FF001: 4F* -26.699012717 Ry :4F 001: 4F -25.889434900 Ry :5DD001: 5D* -6.546466291 Ry :5D 001: 5D -5.951532252 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367366179 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3520.135310 0.000000 7235096.813253 7238616.948562 :RTO002: 2 15.032387 0.000000 304.052153 319.084540 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1926901 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8785950 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5355856 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14246 0.99868 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0502002 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8786190 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5355904 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000700 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000096 :DIS : CHARGE DISTANCE ( 0.0000700 for atom 1 spin 1) 0.0000297 :BIG check (qbig,qrms,qtot) 0.233D-04 0.291D-04 0.297D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.82090 DISTAN 0.241D-03 % :CHARG: CLM CHARGE TOTAL 14.60704 DISTAN 0.128D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.190D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 67 :INFO : Bounds 0.400D+00 0.200D+00 0.106D+00 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 1.897 RED 0.028 PRED 0.035 NEXT 0.940 :INFO : DMIXM and Projections 0.106D+00 0.940D+00 :DIRP : |BROYD|= 0.509D-04 |PRATT|= 0.345D-04 ANGLE= 68.8 DEGREES :DIRB : |BROYD|= 0.188D-03 |PRATT|= 0.984D-04 ANGLE= 35.8 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0501954 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8786238 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5355904 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.14348945 ------- UO2.scf0 -------- --------- :ITE097: 97. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14897E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75717E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336645E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336645E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6107983E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6107983E-02 :DEN : DENSITY INTEGRALS = -20902.82452317 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85440 -2.85440 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54013 -2.85440 -0.68573 v5,v5c,v5x -3.54013 -2.85440 -0.68573 :VZERY:v0,v0c,v0x -0.80714 0.00000 -0.80714 v5,v5c,v5x -0.80714 0.00000 -0.80714 :VZERX:v0,v0c,v0x -0.80714 0.00000 -0.80714 v5,v5c,v5x -0.80714 0.00000 -0.80714 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4445 E(BOTTOM)= -2.961 E(TOP)= -1.928 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.5990 E(BOTTOM)= -1.104 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3974117 -0.6059090 -0.5555872 -0.5555872 -0.5555872 :EIG00006: -0.5072807 0.3301280 0.3301280 0.3301280 0.5618507 :EIG00011: 0.5618507 0.5618507 0.8867944 0.8867944 0.8867944 :EIG00016: 0.9264997 0.9586773 0.9586773 0.9586773 1.0330869 :EIG00021: 1.0575190 1.0575190 1.5880954 1.5880954 1.5880954 :EIG00026: 1.7930040 1.7930040 1.7930040 2.1817992 2.5149432 :EIG00031: 2.5149432 2.5696407 2.5696407 2.5696407 3.0456663 :EIG00036: 3.0456663 3.0456663 3.1689293 3.1689293 3.1689293 :EIG00041: 3.2684829 3.5618915 3.5618915 3.6912333 3.6912333 :EIG00046: 3.6912333 3.7040136 3.7040136 3.7040136 3.7119340 :EIG00051: 3.7119340 3.8467647 4.0149574 4.0302308 4.0302308 :EIG00056: 4.0302308 4.0952053 4.0952053 4.0952053 4.2890383 :EIG00061: 4.2890383 4.2890383 4.4375835 4.4375835 4.4375835 :EIG00066: 4.7358024 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3974117 -2.3974117 -1.0701558 -1.0701558 -0.6059090 -0.6059090 -0.5072840 -0.5072840 -0.3984741 -0.3984741 -0.3984741 -0.3984741 0.3281598 0.3281598 0.3281598 0.3281598 0.3333196 0.3333196 0.5549102 0.5549102 0.5638840 0.5638840 0.5638840 0.5638840 0.8604034 0.8604034 0.8798738 0.8798738 0.8798738 0.8798738 0.9432049 0.9432049 0.9617773 0.9617773 0.9617773 0.9617773 0.9745484 0.9745484 1.0330869 1.0330869 1.0558289 1.0558289 1.0558289 1.0558289 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.894618 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9885 5.2200 0.4941 2.1764 0.0000 0.0000 0.0000 0.1114 0.3991 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9246 -2.3745 4.8510 -0.6584 0.0346 -0.5059 0.0152 -0.4767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4627 0.3690 0.5051 0.4594 0.4403 2.1612 0.8183 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.535770 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5935 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5538 0.1328 -0.5281 0.0270 -0.6708 0.0087 -0.7512 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: 0.0218 0.5155 4.4607 0.4923 0.0325 0.5724 0.0083 0.6021 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.158099 :SUM : SUM OF EIGENVALUES = -3.089350588 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.99211987297 = 15.7814876439 sum_i Sigma_oo(i)*n(i)/2= 15.2753737401 *n/2= 17.245597473 :EORB -0.533120817184 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.701045220 Ry :2S 001: 2S -1588.901377771 Ry :2PP001: 2P* -1531.631589150 Ry :2P 001: 2P -1250.145228525 Ry :3S 001: 3S -400.296457968 Ry :3PP001: 3P* -374.367313919 Ry :3P 001: 3P -309.506479162 Ry :3DD001: 3D* -268.639071271 Ry :3D 001: 3D -255.489304096 Ry :4S 001: 4S -101.225315619 Ry :4PP001: 4P* -89.561893118 Ry :4P 001: 4P -72.652331995 Ry :4DD001: 4D* -54.134316698 Ry :4D 001: 4D -51.026614223 Ry :5S 001: 5S -21.670206239 Ry :5PP001: 5P* -17.150667915 Ry :5P 001: 5P -13.149284332 Ry :4FF001: 4F* -26.699009467 Ry :4F 001: 4F -25.889431615 Ry :5DD001: 5D* -6.546462302 Ry :5D 001: 5D -5.951528312 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367363496 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3520.143080 0.000000 7235096.817900 7238616.960980 :RTO002: 2 15.032451 0.000000 304.052150 319.084602 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1936095 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8893184 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5357704 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15447 0.99857 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0501954 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8786238 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5355904 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0083870 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001401 :DIS : CHARGE DISTANCE ( 0.0083870 for atom 1 spin 1) 0.0028891 :BIG check (qbig,qrms,qtot) 0.280D-02 0.342D-02 0.289D-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 12.82090 DISTAN 0.285D-01 % :CHARG: CLM CHARGE TOTAL 14.60704 DISTAN 0.104D-01 % :REDuction and DMIX in Broyd: 1.0932 0.2000 :INFO : Dynamic rescale 0.190D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 68 :INFO : Bounds 0.532D-01 0.200D+00 0.622D+01 0.532D-01 :DIRM : MEMORY 8/8 RESCALE 1.899 RED 86.985 PRED 0.940 NEXT 0.016 :INFO : DMIXM and Projections 0.532D-01 0.161D-01 :DIRP : |BROYD|= 0.527D-02 |PRATT|= 0.204D-02 ANGLE= 4.1 DEGREES :DIRB : |BROYD|= 0.791D-02 |PRATT|= 0.428D-02 ANGLE= 24.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0489538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8795411 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5357526 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13506905 ------- UO2.scf0 -------- --------- :ITE098: 98. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14880E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75690E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5337486E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5337486E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6109279E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6109279E-02 :DEN : DENSITY INTEGRALS = -20902.85221519 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85365 -2.85365 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53933 -2.85365 -0.68567 v5,v5c,v5x -3.53933 -2.85365 -0.68567 :VZERY:v0,v0c,v0x -0.80703 0.00000 -0.80703 v5,v5c,v5x -0.80703 0.00000 -0.80703 :VZERX:v0,v0c,v0x -0.80703 0.00000 -0.80703 v5,v5c,v5x -0.80703 0.00000 -0.80703 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4440 E(BOTTOM)= -2.960 E(TOP)= -1.928 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.5990 E(BOTTOM)= -1.104 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3972807 -0.6061003 -0.5555533 -0.5555533 -0.5555533 :EIG00006: -0.5074755 0.3299419 0.3299419 0.3299419 0.5617114 :EIG00011: 0.5617114 0.5617114 0.8869725 0.8869725 0.8869725 :EIG00016: 0.9266825 0.9587956 0.9587956 0.9587956 1.0328593 :EIG00021: 1.0573965 1.0573965 1.5879974 1.5879974 1.5879974 :EIG00026: 1.7928162 1.7928162 1.7928162 2.1815959 2.5147885 :EIG00031: 2.5147885 2.5694381 2.5694381 2.5694381 3.0455390 :EIG00036: 3.0455390 3.0455390 3.1687886 3.1687886 3.1687886 :EIG00041: 3.2683263 3.5617271 3.5617271 3.6910718 3.6910718 :EIG00046: 3.6910718 3.7038403 3.7038403 3.7038403 3.7116975 :EIG00051: 3.7116975 3.8466160 4.0147603 4.0299841 4.0299841 :EIG00056: 4.0299841 4.0949933 4.0949933 4.0949933 4.2888752 :EIG00061: 4.2888752 4.2888752 4.4374320 4.4374320 4.4374320 :EIG00066: 4.7356391 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3972807 -2.3972807 -1.0700735 -1.0700735 -0.6061003 -0.6061003 -0.5074789 -0.5074789 -0.3984570 -0.3984570 -0.3984570 -0.3984570 0.3279743 0.3279743 0.3279743 0.3279743 0.3331324 0.3331324 0.5547595 0.5547595 0.5637525 0.5637525 0.5637525 0.5637525 0.8605871 0.8605871 0.8800414 0.8800414 0.8800414 0.8800414 0.9433834 0.9433834 0.9619022 0.9619022 0.9619022 0.9619022 0.9746672 0.9746672 1.0328593 1.0328593 1.0557070 1.0557070 1.0557070 1.0557070 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.893440 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9885 5.2199 0.4940 2.1755 0.0000 0.0000 0.0000 0.1114 0.3990 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9246 -2.3744 4.8508 -0.6583 0.0346 -0.5061 0.0152 -0.4769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4626 0.3691 0.5050 0.4594 0.4401 2.1603 0.8184 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.535913 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5937 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5540 0.1329 -0.5281 0.0270 -0.6708 0.0087 -0.7512 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: 0.0218 0.5154 4.4608 0.4921 0.0325 0.5724 0.0083 0.6020 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.157422 :SUM : SUM OF EIGENVALUES = -3.092007456 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.99211987297 = 15.7814876439 sum_i Sigma_oo(i)*n(i)/2= 15.2753737401 *n/2= 17.245597473 :EORB -0.533120817184 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.700688175 Ry :2S 001: 2S -1588.900992805 Ry :2PP001: 2P* -1531.631210834 Ry :2P 001: 2P -1250.144843936 Ry :3S 001: 3S -400.296041708 Ry :3PP001: 3P* -374.366899343 Ry :3P 001: 3P -309.506062898 Ry :3DD001: 3D* -268.638657092 Ry :3D 001: 3D -255.488888895 Ry :4S 001: 4S -101.224911401 Ry :4PP001: 4P* -89.561488948 Ry :4P 001: 4P -72.651930613 Ry :4DD001: 4D* -54.133914786 Ry :4D 001: 4D -51.026212965 Ry :5S 001: 5S -21.669825313 Ry :5PP001: 5P* -17.150292074 Ry :5P 001: 5P -13.148923797 Ry :4FF001: 4F* -26.698604040 Ry :4F 001: 4F -25.889026617 Ry :5DD001: 5D* -6.546126669 Ry :5D 001: 5D -5.951200357 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367497065 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.969729 0.000000 7235096.802947 7238616.772676 :RTO002: 2 15.032339 0.000000 304.052121 319.084460 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1938266 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8881383 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5359126 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15379 0.99858 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0489538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8795411 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5357526 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0067436 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001229 :DIS : CHARGE DISTANCE ( 0.0067436 for atom 1 spin 1) 0.0023298 :BIG check (qbig,qrms,qtot) 0.225D-02 0.275D-02 0.233D-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 12.81378 DISTAN 0.230D-01 % :CHARG: CLM CHARGE TOTAL 14.60705 DISTAN 0.840D-02 % :REDuction and DMIX in Broyd: 1.0945 0.2000 :INFO : Dynamic rescale 0.190D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 69 :INFO : Bounds 0.661D-01 0.200D+00 0.756D+01 0.661D-01 :DIRM : MEMORY 8/8 RESCALE 1.899 RED 0.805 PRED 0.016 NEXT 0.013 :INFO : DMIXM and Projections 0.661D-01 0.132D-01 :DIRP : |BROYD|= 0.374D-02 |PRATT|= 0.205D-02 ANGLE= 175.8 DEGREES :DIRB : |BROYD|= 0.560D-02 |PRATT|= 0.428D-02 ANGLE= 155.7 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0498351 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8788926 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5356361 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13552257 ------- UO2.scf0 -------- --------- :ITE099: 99. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14892E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75709E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336781E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336781E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6108360E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6108360E-02 :DEN : DENSITY INTEGRALS = -20902.83265023 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85418 -2.85418 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53990 -2.85418 -0.68571 v5,v5c,v5x -3.53990 -2.85418 -0.68571 :VZERY:v0,v0c,v0x -0.80711 0.00000 -0.80711 v5,v5c,v5x -0.80711 0.00000 -0.80711 :VZERX:v0,v0c,v0x -0.80711 0.00000 -0.80711 v5,v5c,v5x -0.80711 0.00000 -0.80711 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4445 E(BOTTOM)= -2.961 E(TOP)= -1.928 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.5990 E(BOTTOM)= -1.104 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3973721 -0.6059651 -0.5555762 -0.5555762 -0.5555762 :EIG00006: -0.5073379 0.3300736 0.3300736 0.3300736 0.5618101 :EIG00011: 0.5618101 0.5618101 0.8868478 0.8868478 0.8868478 :EIG00016: 0.9265543 0.9587128 0.9587128 0.9587128 1.0330222 :EIG00021: 1.0574839 1.0574839 1.5880671 1.5880671 1.5880671 :EIG00026: 1.7929502 1.7929502 1.7929502 2.1817436 2.5148984 :EIG00031: 2.5148984 2.5695816 2.5695816 2.5695816 3.0456297 :EIG00036: 3.0456297 3.0456297 3.1688886 3.1688886 3.1688886 :EIG00041: 3.2684372 3.5618449 3.5618449 3.6911866 3.6911866 :EIG00046: 3.6911866 3.7039632 3.7039632 3.7039632 3.7118650 :EIG00051: 3.7118650 3.8467222 4.0149034 4.0301601 4.0301601 :EIG00056: 4.0301601 4.0951440 4.0951440 4.0951440 4.2889911 :EIG00061: 4.2889911 4.2889911 4.4375420 4.4375420 4.4375420 :EIG00066: 4.7357549 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3973721 -2.3973721 -1.0701305 -1.0701305 -0.6059651 -0.6059651 -0.5073412 -0.5073412 -0.3984681 -0.3984681 -0.3984681 -0.3984681 0.3281056 0.3281056 0.3281056 0.3281056 0.3332649 0.3332649 0.5548662 0.5548662 0.5638457 0.5638457 0.5638457 0.5638457 0.8604584 0.8604584 0.8799241 0.8799241 0.8799241 0.8799241 0.9432583 0.9432583 0.9618148 0.9618148 0.9618148 0.9618148 0.9745841 0.9745841 1.0330222 1.0330222 1.0557940 1.0557940 1.0557940 1.0557940 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.894262 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9885 5.2200 0.4940 2.1761 0.0000 0.0000 0.0000 0.1114 0.3990 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9246 -2.3745 4.8510 -0.6584 0.0346 -0.5060 0.0152 -0.4768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4628 0.3690 0.5051 0.4594 0.4402 2.1609 0.8183 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.535817 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5936 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5538 0.1328 -0.5281 0.0270 -0.6708 0.0087 -0.7512 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: 0.0218 0.5155 4.4608 0.4923 0.0325 0.5724 0.0083 0.6021 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.157892 :SUM : SUM OF EIGENVALUES = -3.090122202 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.99211987297 = 15.7814876439 sum_i Sigma_oo(i)*n(i)/2= 15.2753737401 *n/2= 17.245597473 :EORB -0.533120817184 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.700943957 Ry :2S 001: 2S -1588.901267201 Ry :2PP001: 2P* -1531.631480793 Ry :2P 001: 2P -1250.145118077 Ry :3S 001: 3S -400.296336605 Ry :3PP001: 3P* -374.367193177 Ry :3P 001: 3P -309.506357703 Ry :3DD001: 3D* -268.638950684 Ry :3D 001: 3D -255.489183132 Ry :4S 001: 4S -101.225196677 Ry :4PP001: 4P* -89.561774210 Ry :4P 001: 4P -72.652213790 Ry :4DD001: 4D* -54.134198358 Ry :4D 001: 4D -51.026496040 Ry :5S 001: 5S -21.670093482 Ry :5PP001: 5P* -17.150556639 Ry :5P 001: 5P -13.149177509 Ry :4FF001: 4F* -26.698890034 Ry :4F 001: 4F -25.889312290 Ry :5DD001: 5D* -6.546362766 Ry :5D 001: 5D -5.951431023 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367403271 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3520.087025 0.000000 7235096.815910 7238616.902936 :RTO002: 2 15.032424 0.000000 304.052142 319.084566 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1936666 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8889616 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5358166 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15426 0.99857 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0498351 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8788926 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5356361 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0078972 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001388 :DIS : CHARGE DISTANCE ( 0.0078972 for atom 1 spin 1) 0.0027249 :BIG check (qbig,qrms,qtot) 0.263D-02 0.323D-02 0.272D-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 12.81884 DISTAN 0.268D-01 % :CHARG: CLM CHARGE TOTAL 14.60704 DISTAN 0.984D-02 % :REDuction and DMIX in Broyd: 1.0936 0.2000 :INFO : Dynamic rescale 0.190D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 70 :INFO : Bounds 0.564D-01 0.200D+00 0.883D+01 0.564D-01 :DIRM : MEMORY 8/8 RESCALE 1.900 RED 1.171 PRED 0.013 NEXT 0.011 :INFO : DMIXM and Projections 0.564D-01 0.113D-01 :DIRP : |BROYD|= 0.323D-03 |PRATT|= 0.204D-02 ANGLE= 7.6 DEGREES :DIRB : |BROYD|= 0.472D-03 |PRATT|= 0.428D-02 ANGLE= 26.4 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0497590 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8789462 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5356474 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13520706 ------- UO2.scf0 -------- --------- :ITE100:100. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14891E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75708E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336951E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336951E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6108438E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6108438E-02 :DEN : DENSITY INTEGRALS = -20902.83429606 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85413 -2.85413 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53985 -2.85413 -0.68571 v5,v5c,v5x -3.53985 -2.85413 -0.68571 :VZERY:v0,v0c,v0x -0.80710 0.00000 -0.80710 v5,v5c,v5x -0.80710 0.00000 -0.80710 :VZERX:v0,v0c,v0x -0.80710 0.00000 -0.80710 v5,v5c,v5x -0.80710 0.00000 -0.80710 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4445 E(BOTTOM)= -2.961 E(TOP)= -1.928 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.5990 E(BOTTOM)= -1.104 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3973657 -0.6059765 -0.5555754 -0.5555754 -0.5555754 :EIG00006: -0.5073495 0.3300623 0.3300623 0.3300623 0.5618015 :EIG00011: 0.5618015 0.5618015 0.8868570 0.8868570 0.8868570 :EIG00016: 0.9265639 0.9587188 0.9587188 0.9587188 1.0330064 :EIG00021: 1.0574759 1.0574759 1.5880607 1.5880607 1.5880607 :EIG00026: 1.7929378 1.7929378 1.7929378 2.1817268 2.5148887 :EIG00031: 2.5148887 2.5695693 2.5695693 2.5695693 3.0456214 :EIG00036: 3.0456214 3.0456214 3.1688798 3.1688798 3.1688798 :EIG00041: 3.2684277 3.5618334 3.5618334 3.6911765 3.6911765 :EIG00046: 3.6911765 3.7039526 3.7039526 3.7039526 3.7118507 :EIG00051: 3.7118507 3.8467125 4.0148872 4.0301437 4.0301437 :EIG00056: 4.0301437 4.0951306 4.0951306 4.0951306 4.2889809 :EIG00061: 4.2889809 4.2889809 4.4375297 4.4375297 4.4375297 :EIG00066: 4.7357450 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3973657 -2.3973657 -1.0701269 -1.0701269 -0.6059765 -0.6059765 -0.5073529 -0.5073529 -0.3984682 -0.3984682 -0.3984682 -0.3984682 0.3280944 0.3280944 0.3280944 0.3280944 0.3332535 0.3332535 0.5548569 0.5548569 0.5638375 0.5638375 0.5638375 0.5638375 0.8604679 0.8604679 0.8799327 0.8799327 0.8799327 0.8799327 0.9432676 0.9432676 0.9618211 0.9618211 0.9618211 0.9618211 0.9745900 0.9745900 1.0330064 1.0330064 1.0557860 1.0557860 1.0557860 1.0557860 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.894201 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9885 5.2200 0.4940 2.1761 0.0000 0.0000 0.0000 0.1114 0.3990 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9246 -2.3745 4.8509 -0.6584 0.0346 -0.5060 0.0152 -0.4768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4628 0.3690 0.5051 0.4594 0.4402 2.1609 0.8183 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.535822 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5936 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5538 0.1328 -0.5281 0.0270 -0.6708 0.0087 -0.7512 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: 0.0218 0.5154 4.4608 0.4922 0.0325 0.5724 0.0083 0.6020 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.157861 :SUM : SUM OF EIGENVALUES = -3.090290940 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.99211987297 = 15.7814876439 sum_i Sigma_oo(i)*n(i)/2= 15.2753737401 *n/2= 17.245597473 :EORB -0.533120817184 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.700917942 Ry :2S 001: 2S -1588.901241009 Ry :2PP001: 2P* -1531.631454649 Ry :2P 001: 2P -1250.145091892 Ry :3S 001: 3S -400.296310702 Ry :3PP001: 3P* -374.367167204 Ry :3P 001: 3P -309.506331927 Ry :3DD001: 3D* -268.638924683 Ry :3D 001: 3D -255.489157173 Ry :4S 001: 4S -101.225173015 Ry :4PP001: 4P* -89.561750524 Ry :4P 001: 4P -72.652190438 Ry :4DD001: 4D* -54.134174946 Ry :4D 001: 4D -51.026472718 Ry :5S 001: 5S -21.670072192 Ry :5PP001: 5P* -17.150535669 Ry :5P 001: 5P -13.149157508 Ry :4FF001: 4F* -26.698866494 Ry :4F 001: 4F -25.889288801 Ry :5DD001: 5D* -6.546344267 Ry :5D 001: 5D -5.951412986 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367411514 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3520.076351 0.000000 7235096.811709 7238616.888059 :RTO002: 2 15.032417 0.000000 304.052141 319.084558 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1936854 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8889007 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5358221 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15423 0.99857 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0497590 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8789462 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5356474 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0078075 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001351 :DIS : CHARGE DISTANCE ( 0.0078075 for atom 1 spin 1) 0.0026926 :BIG check (qbig,qrms,qtot) 0.260D-02 0.319D-02 0.269D-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 12.81839 DISTAN 0.265D-01 % :CHARG: CLM CHARGE TOTAL 14.60704 DISTAN 0.973D-02 % :REDuction and DMIX in Broyd: 1.0936 0.2000 :INFO : Dynamic rescale 0.190D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 71 :INFO : Bounds 0.571D-01 0.200D+00 0.999D+01 0.571D-01 :DIRM : MEMORY 8/8 RESCALE 1.900 RED 0.989 PRED 0.011 NEXT 0.010 :INFO : DMIXM and Projections 0.571D-01 0.100D-01 :DIRP : |BROYD|= 0.111D-02 |PRATT|= 0.204D-02 ANGLE= 172.8 DEGREES :DIRB : |BROYD|= 0.162D-02 |PRATT|= 0.428D-02 ANGLE= 153.5 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0500198 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8787610 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5356096 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13522896 ------- UO2.scf0 -------- --------- :ITE101:101. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14895E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75714E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336422E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336422E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6108178E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6108178E-02 :DEN : DENSITY INTEGRALS = -20902.82887182 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85430 -2.85430 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54001 -2.85430 -0.68571 v5,v5c,v5x -3.54001 -2.85430 -0.68571 :VZERY:v0,v0c,v0x -0.80713 0.00000 -0.80713 v5,v5c,v5x -0.80713 0.00000 -0.80713 :VZERX:v0,v0c,v0x -0.80713 0.00000 -0.80713 v5,v5c,v5x -0.80713 0.00000 -0.80713 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4445 E(BOTTOM)= -2.961 E(TOP)= -1.928 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.5990 E(BOTTOM)= -1.104 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3973873 -0.6059365 -0.5555778 -0.5555778 -0.5555778 :EIG00006: -0.5073089 0.3301016 0.3301016 0.3301016 0.5618316 :EIG00011: 0.5618316 0.5618316 0.8868262 0.8868262 0.8868262 :EIG00016: 0.9265316 0.9586990 0.9586990 0.9586990 1.0330606 :EIG00021: 1.0575038 1.0575038 1.5880833 1.5880833 1.5880833 :EIG00026: 1.7929805 1.7929805 1.7929805 2.1817838 2.5149223 :EIG00031: 2.5149223 2.5696120 2.5696120 2.5696120 3.0456505 :EIG00036: 3.0456505 3.0456505 3.1689107 3.1689107 3.1689107 :EIG00041: 3.2684609 3.5618730 3.5618730 3.6912116 3.6912116 :EIG00046: 3.6912116 3.7039895 3.7039895 3.7039895 3.7119004 :EIG00051: 3.7119004 3.8467461 4.0149422 4.0302002 4.0302002 :EIG00056: 4.0302002 4.0951768 4.0951768 4.0951768 4.2890163 :EIG00061: 4.2890163 4.2890163 4.4375721 4.4375721 4.4375721 :EIG00066: 4.7357797 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3973873 -2.3973873 -1.0701389 -1.0701389 -0.6059365 -0.6059365 -0.5073123 -0.5073123 -0.3984674 -0.3984674 -0.3984673 -0.3984673 0.3281335 0.3281335 0.3281335 0.3281335 0.3332930 0.3332930 0.5548892 0.5548892 0.5638661 0.5638661 0.5638661 0.5638661 0.8604359 0.8604359 0.8799039 0.8799039 0.8799039 0.8799039 0.9432363 0.9432363 0.9618001 0.9618001 0.9618001 0.9618001 0.9745702 0.9745702 1.0330606 1.0330606 1.0558138 1.0558138 1.0558138 1.0558138 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.894407 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9885 5.2200 0.4941 2.1762 0.0000 0.0000 0.0000 0.1114 0.3990 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9246 -2.3745 4.8510 -0.6584 0.0346 -0.5059 0.0152 -0.4768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4628 0.3690 0.5051 0.4594 0.4402 2.1610 0.8183 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.535801 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5936 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5538 0.1328 -0.5281 0.0270 -0.6708 0.0087 -0.7511 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: 0.0218 0.5154 4.4608 0.4923 0.0325 0.5724 0.0083 0.6020 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.157968 :SUM : SUM OF EIGENVALUES = -3.089702056 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.99211987297 = 15.7814876439 sum_i Sigma_oo(i)*n(i)/2= 15.2753737401 *n/2= 17.245597473 :EORB -0.533120817184 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.701001618 Ry :2S 001: 2S -1588.901326024 Ry :2PP001: 2P* -1531.631539328 Ry :2P 001: 2P -1250.145176877 Ry :3S 001: 3S -400.296395931 Ry :3PP001: 3P* -374.367252570 Ry :3P 001: 3P -309.506416813 Ry :3DD001: 3D* -268.639010110 Ry :3D 001: 3D -255.489242520 Ry :4S 001: 4S -101.225251849 Ry :4PP001: 4P* -89.561829421 Ry :4P 001: 4P -72.652268360 Ry :4DD001: 4D* -54.134253045 Ry :4D 001: 4D -51.026550559 Ry :5S 001: 5S -21.670143920 Ry :5PP001: 5P* -17.150606347 Ry :5P 001: 5P -13.149224994 Ry :4FF001: 4F* -26.698945046 Ry :4F 001: 4F -25.889367204 Ry :5DD001: 5D* -6.546406733 Ry :5D 001: 5D -5.951473904 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367382843 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3520.113456 0.000000 7235096.823820 7238616.937276 :RTO002: 2 15.032445 0.000000 304.052145 319.084590 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1936287 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8891072 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5358011 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15434 0.99857 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0500198 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8787610 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5356096 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0081134 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001464 :DIS : CHARGE DISTANCE ( 0.0081134 for atom 1 spin 1) 0.0028020 :BIG check (qbig,qrms,qtot) 0.270D-02 0.331D-02 0.280D-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 12.81994 DISTAN 0.276D-01 % :CHARG: CLM CHARGE TOTAL 14.60704 DISTAN 0.101D-01 % :REDuction and DMIX in Broyd: 1.0934 0.2000 :INFO : Dynamic rescale 0.190D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 72 :INFO : Bounds 0.549D-01 0.200D+00 0.121D+02 0.549D-01 :DIRM : MEMORY 8/8 RESCALE 1.900 RED 1.040 PRED 0.010 NEXT 0.008 :INFO : DMIXM and Projections 0.549D-01 0.827D-02 :DIRP : |BROYD|= 0.633D-03 |PRATT|= 0.205D-02 ANGLE= 6.0 DEGREES :DIRB : |BROYD|= 0.996D-03 |PRATT|= 0.428D-02 ANGLE= 23.6 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0498679 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8788748 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5356286 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13515762 ------- UO2.scf0 -------- --------- :ITE102:102. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14893E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75710E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336358E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336358E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6108356E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6108356E-02 :DEN : DENSITY INTEGRALS = -20902.83274409 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85422 -2.85422 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53991 -2.85422 -0.68569 v5,v5c,v5x -3.53991 -2.85422 -0.68569 :VZERY:v0,v0c,v0x -0.80711 0.00000 -0.80711 v5,v5c,v5x -0.80711 0.00000 -0.80711 :VZERX:v0,v0c,v0x -0.80711 0.00000 -0.80711 v5,v5c,v5x -0.80711 0.00000 -0.80711 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4445 E(BOTTOM)= -2.961 E(TOP)= -1.928 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.5990 E(BOTTOM)= -1.104 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3973673 -0.6059583 -0.5555703 -0.5555703 -0.5555703 :EIG00006: -0.5073312 0.3300804 0.3300804 0.3300804 0.5618166 :EIG00011: 0.5618166 0.5618166 0.8868527 0.8868527 0.8868527 :EIG00016: 0.9265584 0.9587175 0.9587175 0.9587175 1.0330376 :EIG00021: 1.0574909 1.0574909 1.5880738 1.5880738 1.5880738 :EIG00026: 1.7929605 1.7929605 1.7929605 2.1817682 2.5149049 :EIG00031: 2.5149049 2.5695884 2.5695884 2.5695884 3.0456374 :EIG00036: 3.0456374 3.0456374 3.1688952 3.1688952 3.1688952 :EIG00041: 3.2684433 3.5618567 3.5618567 3.6911933 3.6911933 :EIG00046: 3.6911933 3.7039697 3.7039697 3.7039697 3.7118727 :EIG00051: 3.7118727 3.8467305 4.0149268 4.0301738 4.0301738 :EIG00056: 4.0301738 4.0951528 4.0951528 4.0951528 4.2889979 :EIG00061: 4.2889979 4.2889979 4.4375608 4.4375608 4.4375608 :EIG00066: 4.7357612 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3973673 -2.3973673 -1.0701251 -1.0701251 -0.6059583 -0.6059583 -0.5073345 -0.5073345 -0.3984620 -0.3984620 -0.3984620 -0.3984620 0.3281124 0.3281124 0.3281124 0.3281124 0.3332716 0.3332716 0.5548727 0.5548727 0.5638521 0.5638521 0.5638521 0.5638521 0.8604630 0.8604630 0.8799289 0.8799289 0.8799289 0.8799289 0.9432625 0.9432625 0.9618195 0.9618195 0.9618195 0.9618195 0.9745888 0.9745888 1.0330376 1.0330376 1.0558010 1.0558010 1.0558010 1.0558010 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.894257 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9885 5.2200 0.4940 2.1761 0.0000 0.0000 0.0000 0.1114 0.3990 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9246 -2.3745 4.8510 -0.6584 0.0346 -0.5060 0.0152 -0.4768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4627 0.3690 0.5051 0.4594 0.4402 2.1609 0.8183 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.535818 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5936 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5538 0.1328 -0.5281 0.0270 -0.6708 0.0087 -0.7511 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: 0.0218 0.5155 4.4608 0.4923 0.0325 0.5724 0.0083 0.6021 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.157878 :SUM : SUM OF EIGENVALUES = -3.089972260 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.99211987297 = 15.7814876439 sum_i Sigma_oo(i)*n(i)/2= 15.2753737401 *n/2= 17.245597473 :EORB -0.533120817184 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.700957447 Ry :2S 001: 2S -1588.901276482 Ry :2PP001: 2P* -1531.631491054 Ry :2P 001: 2P -1250.145127401 Ry :3S 001: 3S -400.296339996 Ry :3PP001: 3P* -374.367197025 Ry :3P 001: 3P -309.506360772 Ry :3DD001: 3D* -268.638954666 Ry :3D 001: 3D -255.489186840 Ry :4S 001: 4S -101.225196468 Ry :4PP001: 4P* -89.561774067 Ry :4P 001: 4P -72.652213294 Ry :4DD001: 4D* -54.134197923 Ry :4D 001: 4D -51.026495495 Ry :5S 001: 5S -21.670091051 Ry :5PP001: 5P* -17.150554148 Ry :5P 001: 5P -13.149174800 Ry :4FF001: 4F* -26.698889330 Ry :4F 001: 4F -25.889311531 Ry :5DD001: 5D* -6.546359831 Ry :5D 001: 5D -5.951428014 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367396223 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3520.088613 0.000000 7235096.825110 7238616.913723 :RTO002: 2 15.032426 0.000000 304.052140 319.084567 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1936552 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8889562 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5358181 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15425 0.99857 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0498679 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8788748 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5356286 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0079028 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001445 :DIS : CHARGE DISTANCE ( 0.0079028 for atom 1 spin 1) 0.0027306 :BIG check (qbig,qrms,qtot) 0.263D-02 0.323D-02 0.273D-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 12.81911 DISTAN 0.269D-01 % :CHARG: CLM CHARGE TOTAL 14.60704 DISTAN 0.984D-02 % :REDuction and DMIX in Broyd: 1.0936 0.2000 :INFO : Dynamic rescale 0.190D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 73 :INFO : Bounds 0.564D-01 0.200D+00 0.110D+02 0.564D-01 :DIRM : MEMORY 8/8 RESCALE 1.900 RED 0.974 PRED 0.008 NEXT 0.009 :INFO : DMIXM and Projections 0.564D-01 0.910D-02 :DIRP : |BROYD|= 0.399D-03 |PRATT|= 0.205D-02 ANGLE= 4.6 DEGREES :DIRB : |BROYD|= 0.615D-03 |PRATT|= 0.428D-02 ANGLE= 24.1 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0497714 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8789447 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5356419 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13522261 ------- UO2.scf0 -------- --------- :ITE103:103. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14891E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75708E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336440E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336440E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6108464E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6108464E-02 :DEN : DENSITY INTEGRALS = -20902.83517768 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85416 -2.85416 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53985 -2.85416 -0.68568 v5,v5c,v5x -3.53985 -2.85416 -0.68568 :VZERY:v0,v0c,v0x -0.80710 0.00000 -0.80710 v5,v5c,v5x -0.80710 0.00000 -0.80710 :VZERX:v0,v0c,v0x -0.80710 0.00000 -0.80710 v5,v5c,v5x -0.80710 0.00000 -0.80710 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4445 E(BOTTOM)= -2.961 E(TOP)= -1.928 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.5990 E(BOTTOM)= -1.104 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3973560 -0.6059720 -0.5555667 -0.5555667 -0.5555667 :EIG00006: -0.5073451 0.3300669 0.3300669 0.3300669 0.5618069 :EIG00011: 0.5618069 0.5618069 0.8868678 0.8868678 0.8868678 :EIG00016: 0.9265738 0.9587280 0.9587280 0.9587280 1.0330211 :EIG00021: 1.0574822 1.0574822 1.5880674 1.5880674 1.5880674 :EIG00026: 1.7929469 1.7929469 1.7929469 2.1817538 2.5148937 :EIG00031: 2.5148937 2.5695735 2.5695735 2.5695735 3.0456286 :EIG00036: 3.0456286 3.0456286 3.1688853 3.1688853 3.1688853 :EIG00041: 3.2684322 3.5618450 3.5618450 3.6911815 3.6911815 :EIG00046: 3.6911815 3.7039572 3.7039572 3.7039572 3.7118552 :EIG00051: 3.7118552 3.8467199 4.0149128 4.0301558 4.0301558 :EIG00056: 4.0301558 4.0951372 4.0951372 4.0951372 4.2889862 :EIG00061: 4.2889862 4.2889862 4.4375505 4.4375505 4.4375505 :EIG00066: 4.7357495 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3973560 -2.3973560 -1.0701177 -1.0701177 -0.6059720 -0.6059720 -0.5073485 -0.5073485 -0.3984597 -0.3984597 -0.3984597 -0.3984597 0.3280990 0.3280990 0.3280990 0.3280990 0.3332581 0.3332581 0.5548622 0.5548622 0.5638430 0.5638430 0.5638430 0.5638430 0.8604786 0.8604786 0.8799432 0.8799432 0.8799432 0.8799432 0.9432776 0.9432776 0.9618305 0.9618305 0.9618305 0.9618305 0.9745993 0.9745993 1.0330211 1.0330211 1.0557923 1.0557923 1.0557923 1.0557923 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.894151 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9885 5.2200 0.4940 2.1760 0.0000 0.0000 0.0000 0.1114 0.3990 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9246 -2.3745 4.8509 -0.6584 0.0346 -0.5060 0.0152 -0.4768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4628 0.3690 0.5051 0.4594 0.4402 2.1608 0.8183 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.535827 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5936 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5538 0.1328 -0.5281 0.0270 -0.6708 0.0087 -0.7511 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: 0.0218 0.5155 4.4608 0.4922 0.0325 0.5724 0.0083 0.6020 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.157812 :SUM : SUM OF EIGENVALUES = -3.090160933 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.99211987297 = 15.7814876439 sum_i Sigma_oo(i)*n(i)/2= 15.2753737401 *n/2= 17.245597473 :EORB -0.533120817184 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.700924355 Ry :2S 001: 2S -1588.901241676 Ry :2PP001: 2P* -1531.631456654 Ry :2P 001: 2P -1250.145092620 Ry :3S 001: 3S -400.296303597 Ry :3PP001: 3P* -374.367160680 Ry :3P 001: 3P -309.506324450 Ry :3DD001: 3D* -268.638918325 Ry :3D 001: 3D -255.489150467 Ry :4S 001: 4S -101.225162144 Ry :4PP001: 4P* -89.561739732 Ry :4P 001: 4P -72.652179329 Ry :4DD001: 4D* -54.134163888 Ry :4D 001: 4D -51.026461555 Ry :5S 001: 5S -21.670059379 Ry :5PP001: 5P* -17.150522910 Ry :5P 001: 5P -13.149144870 Ry :4FF001: 4F* -26.698855013 Ry :4F 001: 4F -25.889277270 Ry :5DD001: 5D* -6.546331968 Ry :5D 001: 5D -5.951400787 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367405129 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3520.073651 0.000000 7235096.822285 7238616.895935 :RTO002: 2 15.032417 0.000000 304.052138 319.084555 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1936780 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8888501 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5358268 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15418 0.99857 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0497714 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8789447 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5356419 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0077629 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001412 :DIS : CHARGE DISTANCE ( 0.0077629 for atom 1 spin 1) 0.0026818 :BIG check (qbig,qrms,qtot) 0.259D-02 0.317D-02 0.268D-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 12.81857 DISTAN 0.265D-01 % :CHARG: CLM CHARGE TOTAL 14.60704 DISTAN 0.967D-02 % :REDuction and DMIX in Broyd: 1.0937 0.2000 :INFO : Dynamic rescale 0.190D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 74 :INFO : Bounds 0.574D-01 0.200D+00 0.107D+02 0.574D-01 :DIRM : MEMORY 8/8 RESCALE 1.900 RED 0.982 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.574D-01 0.934D-02 :DIRP : |BROYD|= 0.579D-03 |PRATT|= 0.205D-02 ANGLE= 175.0 DEGREES :DIRB : |BROYD|= 0.843D-03 |PRATT|= 0.428D-02 ANGLE= 152.8 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0499032 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8788473 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5356247 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13526909 ------- UO2.scf0 -------- --------- :ITE104:104. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14894E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75711E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336261E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336261E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6108335E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6108335E-02 :DEN : DENSITY INTEGRALS = -20902.83279747 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85425 -2.85425 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53993 -2.85425 -0.68568 v5,v5c,v5x -3.53993 -2.85425 -0.68568 :VZERY:v0,v0c,v0x -0.80711 0.00000 -0.80711 v5,v5c,v5x -0.80711 0.00000 -0.80711 :VZERX:v0,v0c,v0x -0.80711 0.00000 -0.80711 v5,v5c,v5x -0.80711 0.00000 -0.80711 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4445 E(BOTTOM)= -2.961 E(TOP)= -1.928 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.5990 E(BOTTOM)= -1.104 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3973662 -0.6059497 -0.5555672 -0.5555672 -0.5555672 :EIG00006: -0.5073224 0.3300886 0.3300886 0.3300886 0.5618240 :EIG00011: 0.5618240 0.5618240 0.8868530 0.8868530 0.8868530 :EIG00016: 0.9265580 0.9587193 0.9587193 0.9587193 1.0330495 :EIG00021: 1.0574974 1.0574974 1.5880804 1.5880804 1.5880804 :EIG00026: 1.7929697 1.7929697 1.7929697 2.1817828 2.5149119 :EIG00031: 2.5149119 2.5695967 2.5695967 2.5695967 3.0456447 :EIG00036: 3.0456447 3.0456447 3.1689023 3.1689023 3.1689023 :EIG00041: 3.2684507 3.5618659 3.5618659 3.6912003 3.6912003 :EIG00046: 3.6912003 3.7039773 3.7039773 3.7039773 3.7118820 :EIG00051: 3.7118820 3.8467381 4.0149406 4.0301855 4.0301855 :EIG00056: 4.0301855 4.0951618 4.0951618 4.0951618 4.2890054 :EIG00061: 4.2890054 4.2890054 4.4375728 4.4375728 4.4375728 :EIG00066: 4.7357687 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3973662 -2.3973662 -1.0701231 -1.0701231 -0.6059497 -0.6059497 -0.5073257 -0.5073257 -0.3984585 -0.3984585 -0.3984585 -0.3984585 0.3281206 0.3281206 0.3281206 0.3281206 0.3332799 0.3332799 0.5548804 0.5548804 0.5638594 0.5638594 0.5638594 0.5638594 0.8604632 0.8604632 0.8799295 0.8799295 0.8799295 0.8799295 0.9432624 0.9432624 0.9618211 0.9618211 0.9618211 0.9618211 0.9745905 0.9745905 1.0330495 1.0330495 1.0558075 1.0558075 1.0558075 1.0558075 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.894265 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9885 5.2200 0.4940 2.1761 0.0000 0.0000 0.0000 0.1114 0.3990 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9246 -2.3745 4.8510 -0.6584 0.0346 -0.5059 0.0152 -0.4768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4627 0.3690 0.5051 0.4594 0.4402 2.1609 0.8183 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.535810 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5936 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5538 0.1328 -0.5281 0.0270 -0.6708 0.0087 -0.7511 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: 0.0218 0.5154 4.4608 0.4923 0.0325 0.5724 0.0083 0.6021 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.157873 :SUM : SUM OF EIGENVALUES = -3.089823291 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.99211987297 = 15.7814876439 sum_i Sigma_oo(i)*n(i)/2= 15.2753737401 *n/2= 17.245597473 :EORB -0.533120817184 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.700956510 Ry :2S 001: 2S -1588.901276164 Ry :2PP001: 2P* -1531.631490574 Ry :2P 001: 2P -1250.145127073 Ry :3S 001: 3S -400.296340859 Ry :3PP001: 3P* -374.367197784 Ry :3P 001: 3P -309.506361735 Ry :3DD001: 3D* -268.638955387 Ry :3D 001: 3D -255.489187626 Ry :4S 001: 4S -101.225198811 Ry :4PP001: 4P* -89.561776389 Ry :4P 001: 4P -72.652215821 Ry :4DD001: 4D* -54.134200410 Ry :4D 001: 4D -51.026498039 Ry :5S 001: 5S -21.670094182 Ry :5PP001: 5P* -17.150557230 Ry :5P 001: 5P -13.149177731 Ry :4FF001: 4F* -26.698891803 Ry :4F 001: 4F -25.889314032 Ry :5DD001: 5D* -6.546362423 Ry :5D 001: 5D -5.951430498 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367388036 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3520.092831 0.000000 7235096.824131 7238616.916961 :RTO002: 2 15.032426 0.000000 304.052141 319.084566 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1936568 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8889650 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5358104 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15424 0.99857 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0499032 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8788473 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5356247 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0079261 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001422 :DIS : CHARGE DISTANCE ( 0.0079261 for atom 1 spin 1) 0.0027368 :BIG check (qbig,qrms,qtot) 0.264D-02 0.324D-02 0.274D-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 12.81936 DISTAN 0.271D-01 % :CHARG: CLM CHARGE TOTAL 14.60704 DISTAN 0.987D-02 % :REDuction and DMIX in Broyd: 1.0935 0.2000 :INFO : Dynamic rescale 0.190D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 75 :INFO : Bounds 0.562D-01 0.200D+00 0.123D+02 0.562D-01 :DIRM : MEMORY 8/8 RESCALE 1.901 RED 1.021 PRED 0.009 NEXT 0.008 :INFO : DMIXM and Projections 0.562D-01 0.815D-02 :DIRP : |BROYD|= 0.154D-01 |PRATT|= 0.205D-02 ANGLE= 4.1 DEGREES :DIRB : |BROYD|= 0.229D-01 |PRATT|= 0.428D-02 ANGLE= 24.3 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0462905 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8814992 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5361052 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13523310 ------- UO2.scf0 -------- --------- :ITE105:105. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14842E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75630E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339765E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339765E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6112153E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6112153E-02 :DEN : DENSITY INTEGRALS = -20902.90994528 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85204 -2.85204 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53761 -2.85204 -0.68557 v5,v5c,v5x -3.53761 -2.85204 -0.68557 :VZERY:v0,v0c,v0x -0.80679 0.00000 -0.80679 v5,v5c,v5x -0.80679 0.00000 -0.80679 :VZERX:v0,v0c,v0x -0.80679 0.00000 -0.80679 v5,v5c,v5x -0.80679 0.00000 -0.80679 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4440 E(BOTTOM)= -2.960 E(TOP)= -1.928 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3970130 -0.6065136 -0.5554922 -0.5554922 -0.5554922 :EIG00006: -0.5078958 0.3295389 0.3295389 0.3295389 0.5614072 :EIG00011: 0.5614072 0.5614072 0.8873400 0.8873400 0.8873400 :EIG00016: 0.9270647 0.9590368 0.9590368 0.9590368 1.0323566 :EIG00021: 1.0571256 1.0571256 1.5877807 1.5877807 1.5877807 :EIG00026: 1.7924034 1.7924034 1.7924034 2.1811330 2.5144506 :EIG00031: 2.5144506 2.5689994 2.5689994 2.5689994 3.0452579 :EIG00036: 3.0452579 3.0452579 3.1684797 3.1684797 3.1684797 :EIG00041: 3.2679932 3.5613616 3.5613616 3.6907193 3.6907193 :EIG00046: 3.6907193 3.7034636 3.7034636 3.7034636 3.7111863 :EIG00051: 3.7111863 3.8462937 4.0143128 4.0294431 4.0294431 :EIG00056: 4.0294431 4.0945316 4.0945316 4.0945316 4.2885188 :EIG00061: 4.2885188 4.2885188 4.4370848 4.4370848 4.4370848 :EIG00066: 4.7352839 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3970130 -2.3970130 -1.0699095 -1.0699095 -0.6065136 -0.6065136 -0.5078992 -0.5078992 -0.3984314 -0.3984314 -0.3984314 -0.3984314 0.3275727 0.3275727 0.3275727 0.3275727 0.3327274 0.3327274 0.5544317 0.5544317 0.5634648 0.5634648 0.5634648 0.5634648 0.8609674 0.8609674 0.8803865 0.8803865 0.8803865 0.8803865 0.9437555 0.9437555 0.9621575 0.9621575 0.9621575 0.9621575 0.9749093 0.9749093 1.0323566 1.0323566 1.0554371 1.0554371 1.0554371 1.0554371 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.891036 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2196 0.4938 2.1736 0.0000 0.0000 0.0000 0.1113 0.3988 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9246 -2.3741 4.8501 -0.6583 0.0346 -0.5064 0.0152 -0.4773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4622 0.3694 0.5046 0.4591 0.4397 2.1585 0.8186 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536204 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5939 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5544 0.1330 -0.5281 0.0270 -0.6708 0.0087 -0.7512 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: 0.0218 0.5150 4.4609 0.4918 0.0325 0.5722 0.0083 0.6019 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.156079 :SUM : SUM OF EIGENVALUES = -3.097803529 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.99211987297 = 15.7814876439 sum_i Sigma_oo(i)*n(i)/2= 15.2753737401 *n/2= 17.245597473 :EORB -0.533120817184 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699941602 Ry :2S 001: 2S -1588.900187785 Ry :2PP001: 2P* -1531.630419794 Ry :2P 001: 2P -1250.144039716 Ry :3S 001: 3S -400.295170319 Ry :3PP001: 3P* -374.366031569 Ry :3P 001: 3P -309.505191389 Ry :3DD001: 3D* -268.637790197 Ry :3D 001: 3D -255.488019802 Ry :4S 001: 4S -101.224063251 Ry :4PP001: 4P* -89.560640927 Ry :4P 001: 4P -72.651088126 Ry :4DD001: 4D* -54.133071268 Ry :4D 001: 4D -51.025370742 Ry :5S 001: 5S -21.669025668 Ry :5PP001: 5P* -17.149503259 Ry :5P 001: 5P -13.148167584 Ry :4FF001: 4F* -26.697753283 Ry :4F 001: 4F -25.888176721 Ry :5DD001: 5D* -6.545423495 Ry :5D 001: 5D -5.950513531 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367782462 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.565634 0.000000 7235096.769175 7238616.334808 :RTO002: 2 15.032087 0.000000 304.052051 319.084139 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1943044 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8857321 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5362039 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15244 0.99859 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0462905 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8814992 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5361052 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0033300 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000804 :DIS : CHARGE DISTANCE ( 0.0033300 for atom 1 spin 1) 0.0011636 :BIG check (qbig,qrms,qtot) 0.111D-02 0.136D-02 0.116D-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 12.79842 DISTAN 0.113D-01 % :CHARG: CLM CHARGE TOTAL 14.60708 DISTAN 0.416D-02 % :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.187D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 76 :INFO : Bounds 0.112D+00 0.200D+00 0.167D+01 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 1.868 RED 0.420 PRED 0.008 NEXT 0.060 :INFO : DMIXM and Projections 0.112D+00 0.598D-01 :DIRP : |BROYD|= 0.109D-01 |PRATT|= 0.168D-02 ANGLE= 4.1 DEGREES :DIRB : |BROYD|= 0.164D-01 |PRATT|= 0.358D-02 ANGLE= 24.2 DEGREES MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0436817 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8834096 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364543 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13641284 ------- UO2.scf0 -------- --------- :ITE106:106. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14804E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75572E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5342319E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5342319E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6114987E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6114987E-02 :DEN : DENSITY INTEGRALS = -20902.96567478 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85046 -2.85046 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53593 -2.85046 -0.68548 v5,v5c,v5x -3.53593 -2.85046 -0.68548 :VZERY:v0,v0c,v0x -0.80656 0.00000 -0.80656 v5,v5c,v5x -0.80656 0.00000 -0.80656 :VZERX:v0,v0c,v0x -0.80656 0.00000 -0.80656 v5,v5c,v5x -0.80656 0.00000 -0.80656 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3967553 -0.6069133 -0.5554354 -0.5554354 -0.5554354 :EIG00006: -0.5083017 0.3291479 0.3291479 0.3291479 0.5611124 :EIG00011: 0.5611124 0.5611124 0.8876944 0.8876944 0.8876944 :EIG00016: 0.9274347 0.9592705 0.9592705 0.9592705 1.0318652 :EIG00021: 1.0568593 1.0568593 1.5875702 1.5875702 1.5875702 :EIG00026: 1.7919991 1.7919991 1.7919991 2.1806792 2.5141198 :EIG00031: 2.5141198 2.5685713 2.5685713 2.5685713 3.0449832 :EIG00036: 3.0449832 3.0449832 3.1681765 3.1681765 3.1681765 :EIG00041: 3.2676623 3.5610025 3.5610025 3.6903738 3.6903738 :EIG00046: 3.6903738 3.7030957 3.7030957 3.7030957 3.7106881 :EIG00051: 3.7106881 3.8459744 4.0138733 4.0289144 4.0289144 :EIG00056: 4.0289144 4.0940799 4.0940799 4.0940799 4.2881693 :EIG00061: 4.2881693 4.2881693 4.4367434 4.4367434 4.4367434 :EIG00066: 4.7349359 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3967553 -2.3967553 -1.0697526 -1.0697526 -0.6069133 -0.6069133 -0.5083051 -0.5083051 -0.3984090 -0.3984090 -0.3984090 -0.3984090 0.3271830 0.3271830 0.3271830 0.3271830 0.3323344 0.3323344 0.5541141 0.5541141 0.5631857 0.5631857 0.5631857 0.5631857 0.8613346 0.8613346 0.8807196 0.8807196 0.8807196 0.8807196 0.9441155 0.9441155 0.9624047 0.9624047 0.9624047 0.9624047 0.9751435 0.9751435 1.0318652 1.0318652 1.0551718 1.0551718 1.0551718 1.0551718 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.888744 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2193 0.4936 2.1719 0.0000 0.0000 0.0000 0.1113 0.3986 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3739 4.8495 -0.6583 0.0346 -0.5068 0.0152 -0.4776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4619 0.3697 0.5043 0.4589 0.4394 2.1567 0.8189 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536460 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5941 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5548 0.1331 -0.5280 0.0270 -0.6708 0.0087 -0.7512 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: 0.0218 0.5146 4.4610 0.4914 0.0325 0.5722 0.0083 0.6018 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.154776 :SUM : SUM OF EIGENVALUES = -3.103435885 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.99211987297 = 15.7814876439 sum_i Sigma_oo(i)*n(i)/2= 15.2753737401 *n/2= 17.245597473 :EORB -0.533120817184 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699224657 Ry :2S 001: 2S -1588.899413447 Ry :2PP001: 2P* -1531.629659177 Ry :2P 001: 2P -1250.143266157 Ry :3S 001: 3S -400.294330451 Ry :3PP001: 3P* -374.365195302 Ry :3P 001: 3P -309.504351316 Ry :3DD001: 3D* -268.636954816 Ry :3D 001: 3D -255.487182228 Ry :4S 001: 4S -101.223244507 Ry :4PP001: 4P* -89.559822324 Ry :4P 001: 4P -72.650274629 Ry :4DD001: 4D* -54.132256799 Ry :4D 001: 4D -51.024557450 Ry :5S 001: 5S -21.668251860 Ry :5PP001: 5P* -17.148739862 Ry :5P 001: 5P -13.147435548 Ry :4FF001: 4F* -26.696931771 Ry :4F 001: 4F -25.887356006 Ry :5DD001: 5D* -6.544742753 Ry :5D 001: 5D -5.949848609 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368046831 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.190383 0.000000 7235096.739842 7238615.930225 :RTO002: 2 15.031799 0.000000 304.051970 319.083769 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1947799 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8834372 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364603 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15114 0.99860 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0436817 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8834096 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364543 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000475 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000330 :DIS : CHARGE DISTANCE ( 0.0000475 for atom 1 spin 1) 0.0000378 :BIG check (qbig,qrms,qtot) 0.158D-04 0.272D-04 0.378D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.78341 DISTAN 0.136D-03 % :CHARG: CLM CHARGE TOTAL 14.60711 DISTAN 0.239D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.196D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 77 :INFO : Bounds 0.225D+00 0.200D+00 0.119D+00 0.119D+00 :DIRM : MEMORY 8/8 RESCALE 1.959 RED 0.051 PRED 0.060 NEXT 0.840 :INFO : DMIXM and Projections 0.119D+00 0.840D+00 :DIRP : |BROYD|= 0.869D-04 |PRATT|= 0.225D-04 ANGLE= 98.6 DEGREES :DIRB : |BROYD|= 0.424D-03 |PRATT|= 0.194D-03 ANGLE= 18.4 DEGREES MSEC1 MIXING SCHEME WITH 0.119 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0436554 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8834286 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364580 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13727845 ------- UO2.scf0 -------- --------- :ITE107:107. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14804E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75572E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5342532E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5342532E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115039E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115039E-02 :DEN : DENSITY INTEGRALS = -20902.96603815 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85045 -2.85045 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53591 -2.85045 -0.68546 v5,v5c,v5x -3.53591 -2.85045 -0.68546 :VZERY:v0,v0c,v0x -0.80656 0.00000 -0.80656 v5,v5c,v5x -0.80656 0.00000 -0.80656 :VZERX:v0,v0c,v0x -0.80656 0.00000 -0.80656 v5,v5c,v5x -0.80656 0.00000 -0.80656 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3967515 -0.6069136 -0.5554335 -0.5554335 -0.5554335 :EIG00006: -0.5083017 0.3291470 0.3291470 0.3291470 0.5611127 :EIG00011: 0.5611127 0.5611127 0.8876988 0.8876988 0.8876988 :EIG00016: 0.9274406 0.9592746 0.9592746 0.9592746 1.0318647 :EIG00021: 1.0568577 1.0568577 1.5875712 1.5875712 1.5875712 :EIG00026: 1.7919971 1.7919971 1.7919971 2.1806822 2.5141175 :EIG00031: 2.5141175 2.5685685 2.5685685 2.5685685 3.0449826 :EIG00036: 3.0449826 3.0449826 3.1681741 3.1681741 3.1681741 :EIG00041: 3.2676611 3.5610012 3.5610012 3.6903713 3.6903713 :EIG00046: 3.6903713 3.7030933 3.7030933 3.7030933 3.7106851 :EIG00051: 3.7106851 3.8459732 4.0138761 4.0289128 4.0289128 :EIG00056: 4.0289128 4.0940770 4.0940770 4.0940770 4.2881664 :EIG00061: 4.2881664 4.2881664 4.4367451 4.4367451 4.4367451 :EIG00066: 4.7349332 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3967515 -2.3967515 -1.0697498 -1.0697498 -0.6069136 -0.6069136 -0.5083050 -0.5083050 -0.3984075 -0.3984075 -0.3984075 -0.3984075 0.3271820 0.3271820 0.3271820 0.3271820 0.3323334 0.3323334 0.5541143 0.5541143 0.5631860 0.5631860 0.5631860 0.5631860 0.8613395 0.8613395 0.8807240 0.8807240 0.8807240 0.8807240 0.9441211 0.9441211 0.9624088 0.9624088 0.9624088 0.9624088 0.9751475 0.9751475 1.0318647 1.0318647 1.0551701 1.0551701 1.0551701 1.0551701 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.891937 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2193 0.4936 2.1751 0.0000 0.0000 0.0000 0.1113 0.3986 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3739 4.8495 -0.6583 0.0346 -0.5068 0.0152 -0.4776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4622 0.3697 0.5044 0.4589 0.4392 2.1599 0.8187 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536444 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5941 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5548 0.1331 -0.5280 0.0270 -0.6708 0.0087 -0.7512 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: 0.0218 0.5146 4.4610 0.4915 0.0325 0.5720 0.0083 0.6018 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.158159 :SUM : SUM OF EIGENVALUES = -3.100415792 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97771675416 = 15.7738451788 sum_i Sigma_oo(i)*n(i)/2= 15.2584571785 *n/2= 17.2218303637 :EORB -0.532432576517 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699229155 Ry :2S 001: 2S -1588.899415129 Ry :2PP001: 2P* -1531.629661516 Ry :2P 001: 2P -1250.143267866 Ry :3S 001: 3S -400.294328176 Ry :3PP001: 3P* -374.365193326 Ry :3P 001: 3P -309.504348831 Ry :3DD001: 3D* -268.636952929 Ry :3D 001: 3D -255.487180159 Ry :4S 001: 4S -101.223239731 Ry :4PP001: 4P* -89.559817590 Ry :4P 001: 4P -72.650269565 Ry :4DD001: 4D* -54.132251775 Ry :4D 001: 4D -51.024552324 Ry :5S 001: 5S -21.668244710 Ry :5PP001: 5P* -17.148732691 Ry :5P 001: 5P -13.147428321 Ry :4FF001: 4F* -26.696926559 Ry :4F 001: 4F -25.887350746 Ry :5DD001: 5D* -6.544735728 Ry :5D 001: 5D -5.949841652 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368037754 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.193045 0.000000 7235096.746280 7238615.939325 :RTO002: 2 15.031832 0.000000 304.051956 319.083789 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1950015 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8866309 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364443 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15452 0.99857 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0436554 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8834286 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364580 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025249 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000270 :DIS : CHARGE DISTANCE ( 0.0025249 for atom 1 spin 1) 0.0008597 :BIG check (qbig,qrms,qtot) 0.842D-03 0.103D-02 0.860D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.78331 DISTAN 0.806D-02 % :CHARG: CLM CHARGE TOTAL 14.60711 DISTAN 0.331D-02 % :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.197D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 78 :INFO : Bounds 0.595D-01 0.200D+00 0.343D+01 0.595D-01 :DIRM : MEMORY 8/8 RESCALE 1.972 RED 15.370 PRED 0.840 NEXT 0.029 :INFO : DMIXM and Projections 0.595D-01 0.291D-01 :DIRP : |BROYD|= 0.156D-02 |PRATT|= 0.670D-03 ANGLE= 4.9 DEGREES :DIRB : |BROYD|= 0.230D-02 |PRATT|= 0.149D-02 ANGLE= 25.7 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0433050 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8836877 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5365037 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13359177 ------- UO2.scf0 -------- --------- :ITE108:108. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14799E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75564E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5342690E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5342690E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115396E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115396E-02 :DEN : DENSITY INTEGRALS = -20902.97395687 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85023 -2.85023 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53569 -2.85023 -0.68546 v5,v5c,v5x -3.53569 -2.85023 -0.68546 :VZERY:v0,v0c,v0x -0.80653 0.00000 -0.80653 v5,v5c,v5x -0.80653 0.00000 -0.80653 :VZERX:v0,v0c,v0x -0.80653 0.00000 -0.80653 v5,v5c,v5x -0.80653 0.00000 -0.80653 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3967155 -0.6069700 -0.5554250 -0.5554250 -0.5554250 :EIG00006: -0.5083593 0.3290925 0.3290925 0.3290925 0.5610711 :EIG00011: 0.5610711 0.5610711 0.8877483 0.8877483 0.8877483 :EIG00016: 0.9274904 0.9593068 0.9593068 0.9593068 1.0317971 :EIG00021: 1.0568223 1.0568223 1.5875415 1.5875415 1.5875415 :EIG00026: 1.7919426 1.7919426 1.7919426 2.1806188 2.5140731 :EIG00031: 2.5140731 2.5685103 2.5685103 2.5685103 3.0449451 :EIG00036: 3.0449451 3.0449451 3.1681339 3.1681339 3.1681339 :EIG00041: 3.2676156 3.5609529 3.5609529 3.6903250 3.6903250 :EIG00046: 3.6903250 3.7030435 3.7030435 3.7030435 3.7106170 :EIG00051: 3.7106170 3.8459300 4.0138148 4.0288403 4.0288403 :EIG00056: 4.0288403 4.0940160 4.0940160 4.0940160 4.2881199 :EIG00061: 4.2881199 4.2881199 4.4366983 4.4366983 4.4366983 :EIG00066: 4.7348867 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3967155 -2.3967155 -1.0697276 -1.0697276 -0.6069700 -0.6069700 -0.5083626 -0.5083626 -0.3984037 -0.3984037 -0.3984037 -0.3984037 0.3271278 0.3271278 0.3271278 0.3271278 0.3322787 0.3322787 0.5540695 0.5540695 0.5631467 0.5631467 0.5631467 0.5631467 0.8613903 0.8613903 0.8807704 0.8807704 0.8807704 0.8807704 0.9441699 0.9441699 0.9624429 0.9624429 0.9624429 0.9624429 0.9751799 0.9751799 1.0317971 1.0317971 1.0551349 1.0551349 1.0551349 1.0551349 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.891594 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2192 0.4935 2.1748 0.0000 0.0000 0.0000 0.1113 0.3986 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3738 4.8494 -0.6583 0.0346 -0.5068 0.0152 -0.4776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4621 0.3698 0.5044 0.4589 0.4391 2.1597 0.8187 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536488 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5941 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5548 0.1331 -0.5280 0.0270 -0.6707 0.0087 -0.7512 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: 0.0218 0.5146 4.4610 0.4914 0.0325 0.5720 0.0083 0.6017 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.157963 :SUM : SUM OF EIGENVALUES = -3.101216565 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97771675416 = 15.7738451788 sum_i Sigma_oo(i)*n(i)/2= 15.2584571785 *n/2= 17.2218303637 :EORB -0.532432576517 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699120724 Ry :2S 001: 2S -1588.899300482 Ry :2PP001: 2P* -1531.629548361 Ry :2P 001: 2P -1250.143153310 Ry :3S 001: 3S -400.294207084 Ry :3PP001: 3P* -374.365072521 Ry :3P 001: 3P -309.504227882 Ry :3DD001: 3D* -268.636832181 Ry :3D 001: 3D -255.487059236 Ry :4S 001: 4S -101.223123834 Ry :4PP001: 4P* -89.559701678 Ry :4P 001: 4P -72.650154676 Ry :4DD001: 4D* -54.132136705 Ry :4D 001: 4D -51.024437510 Ry :5S 001: 5S -21.668137130 Ry :5PP001: 5P* -17.148626618 Ry :5P 001: 5P -13.147326785 Ry :4FF001: 4F* -26.696810592 Ry :4F 001: 4F -25.887234935 Ry :5DD001: 5D* -6.544641401 Ry :5D 001: 5D -5.949749544 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368082348 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.138735 0.000000 7235096.737503 7238615.876238 :RTO002: 2 15.031811 0.000000 304.051955 319.083765 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1950621 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8862872 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364881 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15433 0.99857 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0433050 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8836877 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5365037 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020534 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000342 :DIS : CHARGE DISTANCE ( 0.0020534 for atom 1 spin 1) 0.0007072 :BIG check (qbig,qrms,qtot) 0.684D-03 0.839D-03 0.707D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.78126 DISTAN 0.648D-02 % :CHARG: CLM CHARGE TOTAL 14.60712 DISTAN 0.273D-02 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.199D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 79 :INFO : Bounds 0.723D-01 0.200D+00 0.314D+01 0.723D-01 :DIRM : MEMORY 8/8 RESCALE 1.989 RED 0.822 PRED 0.029 NEXT 0.032 :INFO : DMIXM and Projections 0.723D-01 0.318D-01 :DIRP : |BROYD|= 0.304D-03 |PRATT|= 0.660D-03 ANGLE= 172.4 DEGREES :DIRB : |BROYD|= 0.594D-03 |PRATT|= 0.149D-02 ANGLE= 146.5 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0433691 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8836388 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364960 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13372480 ------- UO2.scf0 -------- --------- :ITE109:109. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14800E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75565E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5342854E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5342854E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115353E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115353E-02 :DEN : DENSITY INTEGRALS = -20902.97219004 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85027 -2.85027 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53573 -2.85027 -0.68546 v5,v5c,v5x -3.53573 -2.85027 -0.68546 :VZERY:v0,v0c,v0x -0.80653 0.00000 -0.80653 v5,v5c,v5x -0.80653 0.00000 -0.80653 :VZERX:v0,v0c,v0x -0.80653 0.00000 -0.80653 v5,v5c,v5x -0.80653 0.00000 -0.80653 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3967231 -0.6069580 -0.5554273 -0.5554273 -0.5554273 :EIG00006: -0.5083468 0.3291037 0.3291037 0.3291037 0.5610799 :EIG00011: 0.5610799 0.5610799 0.8877378 0.8877378 0.8877378 :EIG00016: 0.9274813 0.9593002 0.9593002 0.9593002 1.0318103 :EIG00021: 1.0568284 1.0568284 1.5875478 1.5875478 1.5875478 :EIG00026: 1.7919525 1.7919525 1.7919525 2.1806316 2.5140811 :EIG00031: 2.5140811 2.5685213 2.5685213 2.5685213 3.0449522 :EIG00036: 3.0449522 3.0449522 3.1681407 3.1681407 3.1681407 :EIG00041: 3.2676246 3.5609615 3.5609615 3.6903333 3.6903333 :EIG00046: 3.6903333 3.7030528 3.7030528 3.7030528 3.7106301 :EIG00051: 3.7106301 3.8459380 4.0138272 4.0288543 4.0288543 :EIG00056: 4.0288543 4.0940272 4.0940272 4.0940272 4.2881279 :EIG00061: 4.2881279 4.2881279 4.4367071 4.4367071 4.4367071 :EIG00066: 4.7348950 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3967231 -2.3967231 -1.0697326 -1.0697326 -0.6069580 -0.6069580 -0.5083501 -0.5083501 -0.3984051 -0.3984051 -0.3984051 -0.3984051 0.3271389 0.3271389 0.3271389 0.3271389 0.3322899 0.3322899 0.5540790 0.5540790 0.5631550 0.5631550 0.5631550 0.5631550 0.8613798 0.8613798 0.8807606 0.8807606 0.8807606 0.8807606 0.9441607 0.9441607 0.9624358 0.9624358 0.9624358 0.9624358 0.9751731 0.9751731 1.0318103 1.0318103 1.0551409 1.0551409 1.0551409 1.0551409 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.891682 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2192 0.4935 2.1749 0.0000 0.0000 0.0000 0.1113 0.3986 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3738 4.8495 -0.6583 0.0346 -0.5068 0.0152 -0.4776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4621 0.3698 0.5044 0.4589 0.4391 2.1597 0.8187 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536474 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5941 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5548 0.1331 -0.5280 0.0270 -0.6707 0.0087 -0.7512 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: 0.0218 0.5146 4.4610 0.4914 0.0325 0.5720 0.0083 0.6017 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.158016 :SUM : SUM OF EIGENVALUES = -3.101042193 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97771675416 = 15.7738451788 sum_i Sigma_oo(i)*n(i)/2= 15.2584571785 *n/2= 17.2218303637 :EORB -0.532432576517 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699148857 Ry :2S 001: 2S -1588.899328835 Ry :2PP001: 2P* -1531.629576654 Ry :2P 001: 2P -1250.143181652 Ry :3S 001: 3S -400.294235137 Ry :3PP001: 3P* -374.365100647 Ry :3P 001: 3P -309.504255798 Ry :3DD001: 3D* -268.636860337 Ry :3D 001: 3D -255.487087348 Ry :4S 001: 4S -101.223149364 Ry :4PP001: 4P* -89.559727233 Ry :4P 001: 4P -72.650179813 Ry :4DD001: 4D* -54.132161909 Ry :4D 001: 4D -51.024462600 Ry :5S 001: 5S -21.668159559 Ry :5PP001: 5P* -17.148648690 Ry :5P 001: 5P -13.147347789 Ry :4FF001: 4F* -26.696835935 Ry :4F 001: 4F -25.887260216 Ry :5DD001: 5D* -6.544660847 Ry :5D 001: 5D -5.949768514 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368068087 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.149799 0.000000 7235096.742309 7238615.892108 :RTO002: 2 15.031804 0.000000 304.051948 319.083753 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1950551 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8863752 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364739 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15438 0.99857 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0433691 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8836388 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364960 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021586 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000307 :DIS : CHARGE DISTANCE ( 0.0021586 for atom 1 spin 1) 0.0007400 :BIG check (qbig,qrms,qtot) 0.720D-03 0.881D-03 0.740D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.78165 DISTAN 0.682D-02 % :CHARG: CLM CHARGE TOTAL 14.60711 DISTAN 0.288D-02 % :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.201D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 80 :INFO : Bounds 0.688D-01 0.200D+00 0.401D+01 0.688D-01 :DIRM : MEMORY 8/8 RESCALE 2.006 RED 1.052 PRED 0.032 NEXT 0.025 :INFO : DMIXM and Projections 0.688D-01 0.249D-01 :DIRP : |BROYD|= 0.790D-03 |PRATT|= 0.666D-03 ANGLE= 173.6 DEGREES :DIRB : |BROYD|= 0.147D-02 |PRATT|= 0.150D-02 ANGLE= 149.3 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0435385 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8835126 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364744 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13368780 ------- UO2.scf0 -------- --------- :ITE110:110. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14802E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75569E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5343314E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5343314E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115203E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115203E-02 :DEN : DENSITY INTEGRALS = -20902.96773224 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85038 -2.85038 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53584 -2.85038 -0.68546 v5,v5c,v5x -3.53584 -2.85038 -0.68546 :VZERY:v0,v0c,v0x -0.80655 0.00000 -0.80655 v5,v5c,v5x -0.80655 0.00000 -0.80655 :VZERX:v0,v0c,v0x -0.80655 0.00000 -0.80655 v5,v5c,v5x -0.80655 0.00000 -0.80655 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3967435 -0.6069299 -0.5554337 -0.5554337 -0.5554337 :EIG00006: -0.5083177 0.3291304 0.3291304 0.3291304 0.5611000 :EIG00011: 0.5611000 0.5611000 0.8877100 0.8877100 0.8877100 :EIG00016: 0.9274569 0.9592817 0.9592817 0.9592817 1.0318414 :EIG00021: 1.0568438 1.0568438 1.5875618 1.5875618 1.5875618 :EIG00026: 1.7919771 1.7919771 1.7919771 2.1806594 2.5141014 :EIG00031: 2.5141014 2.5685491 2.5685491 2.5685491 3.0449691 :EIG00036: 3.0449691 3.0449691 3.1681584 3.1681584 3.1681584 :EIG00041: 3.2676465 3.5609826 3.5609826 3.6903545 3.6903545 :EIG00046: 3.6903545 3.7030761 3.7030761 3.7030761 3.7106631 :EIG00051: 3.7106631 3.8459580 4.0138547 4.0288884 4.0288884 :EIG00056: 4.0288884 4.0940556 4.0940556 4.0940556 4.2881486 :EIG00061: 4.2881486 4.2881486 4.4367266 4.4367266 4.4367266 :EIG00066: 4.7349165 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3967435 -2.3967435 -1.0697459 -1.0697459 -0.6069299 -0.6069299 -0.5083211 -0.5083211 -0.3984091 -0.3984091 -0.3984090 -0.3984090 0.3271655 0.3271655 0.3271655 0.3271655 0.3323168 0.3323168 0.5541009 0.5541009 0.5631739 0.5631739 0.5631739 0.5631739 0.8613520 0.8613520 0.8807344 0.8807344 0.8807344 0.8807344 0.9441360 0.9441360 0.9624163 0.9624163 0.9624163 0.9624163 0.9751545 0.9751545 1.0318414 1.0318414 1.0551563 1.0551563 1.0551563 1.0551563 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.891847 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2193 0.4936 2.1750 0.0000 0.0000 0.0000 0.1113 0.3986 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3739 4.8495 -0.6583 0.0346 -0.5068 0.0152 -0.4776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4622 0.3697 0.5044 0.4589 0.4392 2.1599 0.8187 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536447 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5941 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5548 0.1331 -0.5280 0.0270 -0.6708 0.0087 -0.7512 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: 0.0218 0.5146 4.4610 0.4914 0.0325 0.5720 0.0083 0.6017 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.158108 :SUM : SUM OF EIGENVALUES = -3.100674188 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97771675416 = 15.7738451788 sum_i Sigma_oo(i)*n(i)/2= 15.2584571785 *n/2= 17.2218303637 :EORB -0.532432576517 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699212274 Ry :2S 001: 2S -1588.899394868 Ry :2PP001: 2P* -1531.629642056 Ry :2P 001: 2P -1250.143247641 Ry :3S 001: 3S -400.294303442 Ry :3PP001: 3P* -374.365168896 Ry :3P 001: 3P -309.504323938 Ry :3DD001: 3D* -268.636928589 Ry :3D 001: 3D -255.487155632 Ry :4S 001: 4S -101.223213546 Ry :4PP001: 4P* -89.559791440 Ry :4P 001: 4P -72.650243251 Ry :4DD001: 4D* -54.132225473 Ry :4D 001: 4D -51.024525961 Ry :5S 001: 5S -21.668217730 Ry :5PP001: 5P* -17.148705994 Ry :5P 001: 5P -13.147402499 Ry :4FF001: 4F* -26.696899962 Ry :4F 001: 4F -25.887324127 Ry :5DD001: 5D* -6.544711625 Ry :5D 001: 5D -5.949818087 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368041009 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.177517 0.000000 7235096.749439 7238615.926956 :RTO002: 2 15.031801 0.000000 304.051940 319.083742 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1950363 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8865408 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364469 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15447 0.99857 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0435385 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8835126 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364744 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023856 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000294 :DIS : CHARGE DISTANCE ( 0.0023856 for atom 1 spin 1) 0.0008148 :BIG check (qbig,qrms,qtot) 0.795D-03 0.974D-03 0.815D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.78265 DISTAN 0.759D-02 % :CHARG: CLM CHARGE TOTAL 14.60711 DISTAN 0.319D-02 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.202D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 81 :INFO : Bounds 0.619D-01 0.200D+00 0.543D+01 0.619D-01 :DIRM : MEMORY 8/8 RESCALE 2.023 RED 1.111 PRED 0.025 NEXT 0.018 :INFO : DMIXM and Projections 0.619D-01 0.184D-01 :DIRP : |BROYD|= 0.125D-02 |PRATT|= 0.673D-03 ANGLE= 175.4 DEGREES :DIRB : |BROYD|= 0.198D-02 |PRATT|= 0.150D-02 ANGLE= 156.6 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0438154 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8833092 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364377 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13362646 ------- UO2.scf0 -------- --------- :ITE111:111. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14806E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75575E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5343687E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5343687E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6114903E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6114903E-02 :DEN : DENSITY INTEGRALS = -20902.96110483 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85054 -2.85054 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53602 -2.85054 -0.68548 v5,v5c,v5x -3.53602 -2.85054 -0.68548 :VZERY:v0,v0c,v0x -0.80657 0.00000 -0.80657 v5,v5c,v5x -0.80657 0.00000 -0.80657 :VZERX:v0,v0c,v0x -0.80657 0.00000 -0.80657 v5,v5c,v5x -0.80657 0.00000 -0.80657 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3967759 -0.6068894 -0.5554439 -0.5554439 -0.5554439 :EIG00006: -0.5082765 0.3291700 0.3291700 0.3291700 0.5611287 :EIG00011: 0.5611287 0.5611287 0.8876662 0.8876662 0.8876662 :EIG00016: 0.9274154 0.9592515 0.9592515 0.9592515 1.0318878 :EIG00021: 1.0568689 1.0568689 1.5875813 1.5875813 1.5875813 :EIG00026: 1.7920158 1.7920158 1.7920158 2.1806973 2.5141342 :EIG00031: 2.5141342 2.5685929 2.5685929 2.5685929 3.0449950 :EIG00036: 3.0449950 3.0449950 3.1681877 3.1681877 3.1681877 :EIG00041: 3.2676797 3.5610157 3.5610157 3.6903889 3.6903889 :EIG00046: 3.6903889 3.7031131 3.7031131 3.7031131 3.7107145 :EIG00051: 3.7107145 3.8459889 4.0138925 4.0289402 4.0289402 :EIG00056: 4.0289402 4.0941008 4.0941008 4.0941008 4.2881828 :EIG00061: 4.2881828 4.2881828 4.4367544 4.4367544 4.4367544 :EIG00066: 4.7349514 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3967759 -2.3967759 -1.0697671 -1.0697671 -0.6068894 -0.6068894 -0.5082798 -0.5082798 -0.3984154 -0.3984154 -0.3984154 -0.3984154 0.3272050 0.3272050 0.3272050 0.3272050 0.3323567 0.3323567 0.5541322 0.5541322 0.5632008 0.5632008 0.5632008 0.5632008 0.8613076 0.8613076 0.8806930 0.8806930 0.8806930 0.8806930 0.9440949 0.9440949 0.9623846 0.9623846 0.9623846 0.9623846 0.9751242 0.9751242 1.0318878 1.0318878 1.0551813 1.0551813 1.0551813 1.0551813 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.892120 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2193 0.4936 2.1752 0.0000 0.0000 0.0000 0.1113 0.3986 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3739 4.8496 -0.6583 0.0346 -0.5068 0.0152 -0.4776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4621 0.3697 0.5044 0.4590 0.4392 2.1601 0.8187 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536419 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5941 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5548 0.1331 -0.5280 0.0270 -0.6708 0.0087 -0.7512 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: 0.0218 0.5146 4.4610 0.4915 0.0325 0.5720 0.0083 0.6018 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.158275 :SUM : SUM OF EIGENVALUES = -3.100134187 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97771675416 = 15.7738451788 sum_i Sigma_oo(i)*n(i)/2= 15.2584571785 *n/2= 17.2218303637 :EORB -0.532432576517 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699293223 Ry :2S 001: 2S -1588.899483420 Ry :2PP001: 2P* -1531.629728796 Ry :2P 001: 2P -1250.143336092 Ry :3S 001: 3S -400.294400870 Ry :3PP001: 3P* -374.365265808 Ry :3P 001: 3P -309.504421450 Ry :3DD001: 3D* -268.637025371 Ry :3D 001: 3D -255.487252726 Ry :4S 001: 4S -101.223309079 Ry :4PP001: 4P* -89.559886943 Ry :4P 001: 4P -72.650338179 Ry :4DD001: 4D* -54.132320508 Ry :4D 001: 4D -51.024620866 Ry :5S 001: 5S -21.668308123 Ry :5PP001: 5P* -17.148795182 Ry :5P 001: 5P -13.147488076 Ry :4FF001: 4F* -26.696995885 Ry :4F 001: 4F -25.887419962 Ry :5DD001: 5D* -6.544791352 Ry :5D 001: 5D -5.949896015 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368015137 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.220996 0.000000 7235096.750713 7238615.971708 :RTO002: 2 15.031831 0.000000 304.051947 319.083778 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1949863 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8868133 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15464 0.99857 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0438154 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8833092 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364377 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027629 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000263 :DIS : CHARGE DISTANCE ( 0.0027629 for atom 1 spin 1) 0.0009385 :BIG check (qbig,qrms,qtot) 0.921D-03 0.113D-02 0.938D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.78420 DISTAN 0.885D-02 % :CHARG: CLM CHARGE TOTAL 14.60710 DISTAN 0.368D-02 % :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.204D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 82 :INFO : Bounds 0.536D-01 0.200D+00 0.726D+01 0.536D-01 :DIRM : MEMORY 8/8 RESCALE 2.039 RED 1.155 PRED 0.018 NEXT 0.014 :INFO : DMIXM and Projections 0.536D-01 0.138D-01 :DIRP : |BROYD|= 0.116D-02 |PRATT|= 0.686D-03 ANGLE= 5.8 DEGREES :DIRB : |BROYD|= 0.207D-02 |PRATT|= 0.150D-02 ANGLE= 27.5 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0435623 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8834965 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364706 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13351179 ------- UO2.scf0 -------- --------- :ITE112:112. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14803E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75570E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5342988E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5342988E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115168E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115168E-02 :DEN : DENSITY INTEGRALS = -20902.96750643 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85039 -2.85039 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53585 -2.85039 -0.68546 v5,v5c,v5x -3.53585 -2.85039 -0.68546 :VZERY:v0,v0c,v0x -0.80655 0.00000 -0.80655 v5,v5c,v5x -0.80655 0.00000 -0.80655 :VZERX:v0,v0c,v0x -0.80655 0.00000 -0.80655 v5,v5c,v5x -0.80655 0.00000 -0.80655 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3967437 -0.6069261 -0.5554325 -0.5554325 -0.5554325 :EIG00006: -0.5083140 0.3291342 0.3291342 0.3291342 0.5611032 :EIG00011: 0.5611032 0.5611032 0.8877093 0.8877093 0.8877093 :EIG00016: 0.9274541 0.9592817 0.9592817 0.9592817 1.0318477 :EIG00021: 1.0568474 1.0568474 1.5875645 1.5875645 1.5875645 :EIG00026: 1.7919822 1.7919822 1.7919822 2.1806669 2.5141053 :EIG00031: 2.5141053 2.5685535 2.5685535 2.5685535 3.0449727 :EIG00036: 3.0449727 3.0449727 3.1681623 3.1681623 3.1681623 :EIG00041: 3.2676499 3.5609877 3.5609877 3.6903585 3.6903585 :EIG00046: 3.6903585 3.7030801 3.7030801 3.7030801 3.7106679 :EIG00051: 3.7106679 3.8459618 4.0138616 4.0288945 4.0288945 :EIG00056: 4.0288945 4.0940607 4.0940607 4.0940607 4.2881529 :EIG00061: 4.2881529 4.2881529 4.4367327 4.4367327 4.4367327 :EIG00066: 4.7349204 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3967437 -2.3967437 -1.0697454 -1.0697454 -0.6069261 -0.6069261 -0.5083174 -0.5083174 -0.3984076 -0.3984076 -0.3984076 -0.3984076 0.3271694 0.3271694 0.3271694 0.3271694 0.3323207 0.3323207 0.5541043 0.5541043 0.5631770 0.5631770 0.5631770 0.5631770 0.8613509 0.8613509 0.8807339 0.8807339 0.8807339 0.8807339 0.9441337 0.9441337 0.9624162 0.9624162 0.9624162 0.9624162 0.9751545 0.9751545 1.0318477 1.0318477 1.0551599 1.0551599 1.0551599 1.0551599 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.891861 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2193 0.4935 2.1750 0.0000 0.0000 0.0000 0.1113 0.3986 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3739 4.8495 -0.6583 0.0346 -0.5068 0.0152 -0.4776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4624 0.3697 0.5044 0.4589 0.4391 2.1599 0.8187 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536449 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5941 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5548 0.1331 -0.5280 0.0270 -0.6708 0.0087 -0.7512 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: 0.0218 0.5146 4.4610 0.4914 0.0325 0.5720 0.0083 0.6017 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.158113 :SUM : SUM OF EIGENVALUES = -3.100601823 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97771675416 = 15.7738451788 sum_i Sigma_oo(i)*n(i)/2= 15.2584571785 *n/2= 17.2218303637 :EORB -0.532432576517 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699216376 Ry :2S 001: 2S -1588.899399024 Ry :2PP001: 2P* -1531.629646199 Ry :2P 001: 2P -1250.143251797 Ry :3S 001: 3S -400.294307606 Ry :3PP001: 3P* -374.365173068 Ry :3P 001: 3P -309.504328086 Ry :3DD001: 3D* -268.636932764 Ry :3D 001: 3D -255.487159803 Ry :4S 001: 4S -101.223217438 Ry :4PP001: 4P* -89.559795335 Ry :4P 001: 4P -72.650247114 Ry :4DD001: 4D* -54.132229344 Ry :4D 001: 4D -51.024529824 Ry :5S 001: 5S -21.668221368 Ry :5PP001: 5P* -17.148709575 Ry :5P 001: 5P -13.147405903 Ry :4FF001: 4F* -26.696903852 Ry :4F 001: 4F -25.887328011 Ry :5DD001: 5D* -6.544714719 Ry :5D 001: 5D -5.949821083 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368039316 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.180353 0.000000 7235096.750171 7238615.930525 :RTO002: 2 15.031809 0.000000 304.051943 319.083752 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1950227 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8865545 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364487 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15447 0.99857 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0435623 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8834965 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364706 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024108 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000260 :DIS : CHARGE DISTANCE ( 0.0024108 for atom 1 spin 1) 0.0008209 :BIG check (qbig,qrms,qtot) 0.804D-03 0.984D-03 0.821D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.78279 DISTAN 0.767D-02 % :CHARG: CLM CHARGE TOTAL 14.60711 DISTAN 0.320D-02 % :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.206D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 83 :INFO : Bounds 0.616D-01 0.200D+00 0.790D+01 0.616D-01 :DIRM : MEMORY 8/8 RESCALE 2.056 RED 0.870 PRED 0.014 NEXT 0.013 :INFO : DMIXM and Projections 0.616D-01 0.127D-01 :DIRP : |BROYD|= 0.156D-03 |PRATT|= 0.689D-03 ANGLE= 27.1 DEGREES :DIRB : |BROYD|= 0.472D-03 |PRATT|= 0.150D-02 ANGLE= 42.1 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0435245 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8835277 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364739 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13362044 ------- UO2.scf0 -------- --------- :ITE113:113. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14803E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75569E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5342674E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5342674E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115246E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115246E-02 :DEN : DENSITY INTEGRALS = -20902.96860672 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85038 -2.85038 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53582 -2.85038 -0.68544 v5,v5c,v5x -3.53582 -2.85038 -0.68544 :VZERY:v0,v0c,v0x -0.80655 0.00000 -0.80655 v5,v5c,v5x -0.80655 0.00000 -0.80655 :VZERX:v0,v0c,v0x -0.80655 0.00000 -0.80655 v5,v5c,v5x -0.80655 0.00000 -0.80655 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3967346 -0.6069284 -0.5554270 -0.5554270 -0.5554270 :EIG00006: -0.5083162 0.3291316 0.3291316 0.3291316 0.5611029 :EIG00011: 0.5611029 0.5611029 0.8877205 0.8877205 0.8877205 :EIG00016: 0.9274632 0.9592909 0.9592909 0.9592909 1.0318483 :EIG00021: 1.0568468 1.0568468 1.5875657 1.5875657 1.5875657 :EIG00026: 1.7919810 1.7919810 1.7919810 2.1806743 2.5141029 :EIG00031: 2.5141029 2.5685493 2.5685493 2.5685493 3.0449727 :EIG00036: 3.0449727 3.0449727 3.1681605 3.1681605 3.1681605 :EIG00041: 3.2676477 3.5609882 3.5609882 3.6903558 3.6903558 :EIG00046: 3.6903558 3.7030770 3.7030770 3.7030770 3.7106628 :EIG00051: 3.7106628 3.8459608 4.0138681 4.0288927 4.0288927 :EIG00056: 4.0288927 4.0940572 4.0940572 4.0940572 4.2881504 :EIG00061: 4.2881504 4.2881504 4.4367385 4.4367385 4.4367385 :EIG00066: 4.7349173 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3967346 -2.3967346 -1.0697381 -1.0697381 -0.6069284 -0.6069284 -0.5083196 -0.5083196 -0.3984028 -0.3984028 -0.3984028 -0.3984028 0.3271668 0.3271668 0.3271668 0.3271668 0.3323181 0.3323181 0.5541036 0.5541036 0.5631770 0.5631770 0.5631770 0.5631770 0.8613618 0.8613618 0.8807447 0.8807447 0.8807447 0.8807447 0.9441431 0.9441431 0.9624256 0.9624256 0.9624256 0.9624256 0.9751637 0.9751637 1.0318483 1.0318483 1.0551593 1.0551593 1.0551593 1.0551593 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.891809 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2193 0.4935 2.1750 0.0000 0.0000 0.0000 0.1113 0.3986 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3738 4.8495 -0.6583 0.0346 -0.5068 0.0152 -0.4776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4622 0.3698 0.5044 0.4589 0.4392 2.1598 0.8187 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536449 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5941 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5548 0.1331 -0.5280 0.0270 -0.6707 0.0087 -0.7512 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: 0.0218 0.5146 4.4610 0.4914 0.0325 0.5720 0.0083 0.6017 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.158070 :SUM : SUM OF EIGENVALUES = -3.100597148 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97771675416 = 15.7738451788 sum_i Sigma_oo(i)*n(i)/2= 15.2584571785 *n/2= 17.2218303637 :EORB -0.532432576517 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699214981 Ry :2S 001: 2S -1588.899393360 Ry :2PP001: 2P* -1531.629641541 Ry :2P 001: 2P -1250.143246179 Ry :3S 001: 3S -400.294296009 Ry :3PP001: 3P* -374.365161912 Ry :3P 001: 3P -309.504316199 Ry :3DD001: 3D* -268.636921740 Ry :3D 001: 3D -255.487148511 Ry :4S 001: 4S -101.223202618 Ry :4PP001: 4P* -89.559780575 Ry :4P 001: 4P -72.650231982 Ry :4DD001: 4D* -54.132214260 Ry :4D 001: 4D -51.024514621 Ry :5S 001: 5S -21.668204135 Ry :5PP001: 5P* -17.148692422 Ry :5P 001: 5P -13.147388985 Ry :4FF001: 4F* -26.696888461 Ry :4F 001: 4F -25.887312565 Ry :5DD001: 5D* -6.544698493 Ry :5D 001: 5D -5.949805075 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368032913 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.173435 0.000000 7235096.758280 7238615.931715 :RTO002: 2 15.031789 0.000000 304.051931 319.083720 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1950321 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8865020 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364487 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15443 0.99857 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0435245 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8835277 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364739 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023399 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000251 :DIS : CHARGE DISTANCE ( 0.0023399 for atom 1 spin 1) 0.0007967 :BIG check (qbig,qrms,qtot) 0.780D-03 0.955D-03 0.797D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.78265 DISTAN 0.748D-02 % :CHARG: CLM CHARGE TOTAL 14.60711 DISTAN 0.310D-02 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.207D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 84 :INFO : Bounds 0.636D-01 0.200D+00 0.778D+01 0.636D-01 :DIRM : MEMORY 8/8 RESCALE 2.073 RED 0.970 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.636D-01 0.129D-01 :DIRP : |BROYD|= 0.230D-03 |PRATT|= 0.698D-03 ANGLE= 6.2 DEGREES :DIRB : |BROYD|= 0.466D-03 |PRATT|= 0.151D-02 ANGLE= 28.4 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0434724 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8835717 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364780 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13365508 ------- UO2.scf0 -------- --------- :ITE114:114. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14802E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75568E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5342576E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5342576E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115312E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115312E-02 :DEN : DENSITY INTEGRALS = -20902.97005644 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85035 -2.85035 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53578 -2.85035 -0.68543 v5,v5c,v5x -3.53578 -2.85035 -0.68543 :VZERY:v0,v0c,v0x -0.80654 0.00000 -0.80654 v5,v5c,v5x -0.80654 0.00000 -0.80654 :VZERX:v0,v0c,v0x -0.80654 0.00000 -0.80654 v5,v5c,v5x -0.80654 0.00000 -0.80654 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3967256 -0.6069368 -0.5554228 -0.5554228 -0.5554228 :EIG00006: -0.5083250 0.3291238 0.3291238 0.3291238 0.5610975 :EIG00011: 0.5610975 0.5610975 0.8877319 0.8877319 0.8877319 :EIG00016: 0.9274731 0.9592990 0.9592990 0.9592990 1.0318411 :EIG00021: 1.0568432 1.0568432 1.5875626 1.5875626 1.5875626 :EIG00026: 1.7919748 1.7919748 1.7919748 2.1806707 2.5140974 :EIG00031: 2.5140974 2.5685411 2.5685411 2.5685411 3.0449687 :EIG00036: 3.0449687 3.0449687 3.1681558 3.1681558 3.1681558 :EIG00041: 3.2676415 3.5609838 3.5609838 3.6903501 3.6903501 :EIG00046: 3.6903501 3.7030703 3.7030703 3.7030703 3.7106528 :EIG00051: 3.7106528 3.8459560 4.0138645 4.0288840 4.0288840 :EIG00056: 4.0288840 4.0940493 4.0940493 4.0940493 4.2881447 :EIG00061: 4.2881447 4.2881447 4.4367364 4.4367364 4.4367364 :EIG00066: 4.7349112 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3967256 -2.3967256 -1.0697315 -1.0697315 -0.6069368 -0.6069368 -0.5083283 -0.5083283 -0.3983994 -0.3983994 -0.3983994 -0.3983994 0.3271590 0.3271590 0.3271590 0.3271590 0.3323101 0.3323101 0.5540974 0.5540974 0.5631720 0.5631720 0.5631720 0.5631720 0.8613732 0.8613732 0.8807555 0.8807555 0.8807555 0.8807555 0.9441532 0.9441532 0.9624341 0.9624341 0.9624341 0.9624341 0.9751719 0.9751719 1.0318411 1.0318411 1.0551558 1.0551558 1.0551558 1.0551558 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.891736 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2192 0.4935 2.1749 0.0000 0.0000 0.0000 0.1113 0.3986 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3738 4.8495 -0.6583 0.0346 -0.5068 0.0152 -0.4776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4622 0.3698 0.5044 0.4589 0.4391 2.1598 0.8187 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536459 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5941 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5548 0.1331 -0.5280 0.0270 -0.6707 0.0087 -0.7512 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: 0.0218 0.5146 4.4610 0.4914 0.0325 0.5720 0.0083 0.6017 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.158025 :SUM : SUM OF EIGENVALUES = -3.100695954 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97771675416 = 15.7738451788 sum_i Sigma_oo(i)*n(i)/2= 15.2584571785 *n/2= 17.2218303637 :EORB -0.532432576517 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699199466 Ry :2S 001: 2S -1588.899375738 Ry :2PP001: 2P* -1531.629624416 Ry :2P 001: 2P -1250.143228581 Ry :3S 001: 3S -400.294275763 Ry :3PP001: 3P* -374.365141835 Ry :3P 001: 3P -309.504295886 Ry :3DD001: 3D* -268.636901709 Ry :3D 001: 3D -255.487128378 Ry :4S 001: 4S -101.223182097 Ry :4PP001: 4P* -89.559760070 Ry :4P 001: 4P -72.650211489 Ry :4DD001: 4D* -54.132193756 Ry :4D 001: 4D -51.024494111 Ry :5S 001: 5S -21.668183725 Ry :5PP001: 5P* -17.148672205 Ry :5P 001: 5P -13.147369355 Ry :4FF001: 4F* -26.696867739 Ry :4F 001: 4F -25.887291846 Ry :5DD001: 5D* -6.544679935 Ry :5D 001: 5D -5.949786850 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368038724 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.163677 0.000000 7235096.759888 7238615.923564 :RTO002: 2 15.031789 0.000000 304.051928 319.083717 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1950409 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8864294 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364586 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15439 0.99857 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0434724 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8835717 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364780 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022456 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000203 :DIS : CHARGE DISTANCE ( 0.0022456 for atom 1 spin 1) 0.0007621 :BIG check (qbig,qrms,qtot) 0.749D-03 0.917D-03 0.762D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.78237 DISTAN 0.723D-02 % :CHARG: CLM CHARGE TOTAL 14.60711 DISTAN 0.297D-02 % :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.209D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 85 :INFO : Bounds 0.662D-01 0.200D+00 0.826D+01 0.662D-01 :DIRM : MEMORY 8/8 RESCALE 2.088 RED 0.960 PRED 0.013 NEXT 0.012 :INFO : DMIXM and Projections 0.662D-01 0.121D-01 :DIRP : |BROYD|= 0.133D-02 |PRATT|= 0.708D-03 ANGLE= 4.2 DEGREES :DIRB : |BROYD|= 0.220D-02 |PRATT|= 0.151D-02 ANGLE= 23.9 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0431840 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8837967 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5365096 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13369058 ------- UO2.scf0 -------- --------- :ITE115:115. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14798E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75561E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5342297E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5342297E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115611E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115611E-02 :DEN : DENSITY INTEGRALS = -20902.97720450 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85017 -2.85017 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53558 -2.85017 -0.68541 v5,v5c,v5x -3.53558 -2.85017 -0.68541 :VZERY:v0,v0c,v0x -0.80651 0.00000 -0.80651 v5,v5c,v5x -0.80651 0.00000 -0.80651 :VZERX:v0,v0c,v0x -0.80651 0.00000 -0.80651 v5,v5c,v5x -0.80651 0.00000 -0.80651 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3966875 -0.6069827 -0.5554089 -0.5554089 -0.5554089 :EIG00006: -0.5083722 0.3290799 0.3290799 0.3290799 0.5610653 :EIG00011: 0.5610653 0.5610653 0.8877820 0.8877820 0.8877820 :EIG00016: 0.9275194 0.9593334 0.9593334 0.9593334 1.0317928 :EIG00021: 1.0568184 1.0568184 1.5875415 1.5875415 1.5875415 :EIG00026: 1.7919350 1.7919350 1.7919350 2.1806332 2.5140636 :EIG00031: 2.5140636 2.5684945 2.5684945 2.5684945 3.0449419 :EIG00036: 3.0449419 3.0449419 3.1681260 3.1681260 3.1681260 :EIG00041: 3.2676055 3.5609509 3.5609509 3.6903149 3.6903149 :EIG00046: 3.6903149 3.7030310 3.7030310 3.7030310 3.7105973 :EIG00051: 3.7105973 3.8459242 4.0138277 4.0288296 4.0288296 :EIG00056: 4.0288296 4.0940023 4.0940023 4.0940023 4.2881095 :EIG00061: 4.2881095 4.2881095 4.4367099 4.4367099 4.4367099 :EIG00066: 4.7348750 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3966875 -2.3966875 -1.0697054 -1.0697054 -0.6069827 -0.6069827 -0.5083756 -0.5083756 -0.3983897 -0.3983897 -0.3983897 -0.3983897 0.3271153 0.3271153 0.3271153 0.3271153 0.3322660 0.3322660 0.5540623 0.5540623 0.5631419 0.5631419 0.5631419 0.5631419 0.8614236 0.8614236 0.8808028 0.8808028 0.8808028 0.8808028 0.9441994 0.9441994 0.9624703 0.9624703 0.9624703 0.9624703 0.9752066 0.9752066 1.0317928 1.0317928 1.0551310 1.0551310 1.0551310 1.0551310 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.891418 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2192 0.4935 2.1747 0.0000 0.0000 0.0000 0.1113 0.3986 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3738 4.8494 -0.6582 0.0346 -0.5069 0.0152 -0.4777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4621 0.3698 0.5044 0.4589 0.4391 2.1595 0.8188 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536504 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5942 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5549 0.1331 -0.5280 0.0270 -0.6707 0.0087 -0.7512 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: 0.0218 0.5145 4.4610 0.4914 0.0325 0.5720 0.0083 0.6017 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.157838 :SUM : SUM OF EIGENVALUES = -3.101284325 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97771675416 = 15.7738451788 sum_i Sigma_oo(i)*n(i)/2= 15.2584571785 *n/2= 17.2218303637 :EORB -0.532432576517 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699111969 Ry :2S 001: 2S -1588.899280251 Ry :2PP001: 2P* -1531.629530823 Ry :2P 001: 2P -1250.143133196 Ry :3S 001: 3S -400.294171028 Ry :3PP001: 3P* -374.365037633 Ry :3P 001: 3P -309.504191065 Ry :3DD001: 3D* -268.636797639 Ry :3D 001: 3D -255.487023984 Ry :4S 001: 4S -101.223079268 Ry :4PP001: 4P* -89.559657269 Ry :4P 001: 4P -72.650109218 Ry :4DD001: 4D* -54.132091369 Ry :4D 001: 4D -51.024391835 Ry :5S 001: 5S -21.668085128 Ry :5PP001: 5P* -17.148574775 Ry :5P 001: 5P -13.147275443 Ry :4FF001: 4F* -26.696764404 Ry :4F 001: 4F -25.887188592 Ry :5DD001: 5D* -6.544591939 Ry :5D 001: 5D -5.949700682 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368072468 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.116068 0.000000 7235096.759601 7238615.875669 :RTO002: 2 15.031778 0.000000 304.051919 319.083696 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1950820 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8861111 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5365035 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15420 0.99857 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0431840 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8837967 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5365096 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018188 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000094 :DIS : CHARGE DISTANCE ( 0.0018188 for atom 1 spin 1) 0.0006125 :BIG check (qbig,qrms,qtot) 0.606D-03 0.743D-03 0.613D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.78074 DISTAN 0.589D-02 % :CHARG: CLM CHARGE TOTAL 14.60712 DISTAN 0.243D-02 % :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.199D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 86 :INFO : Bounds 0.811D-01 0.200D+00 0.173D+01 0.811D-01 :DIRM : MEMORY 8/8 RESCALE 1.994 RED 0.816 PRED 0.012 NEXT 0.058 :INFO : DMIXM and Projections 0.811D-01 0.576D-01 :DIRP : |BROYD|= 0.538D-02 |PRATT|= 0.675D-03 ANGLE= 5.2 DEGREES :DIRB : |BROYD|= 0.986D-02 |PRATT|= 0.149D-02 ANGLE= 26.5 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0419656 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8847330 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366507 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13382120 ------- UO2.scf0 -------- --------- :ITE116:116. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14783E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75535E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339912E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339912E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6116875E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6116875E-02 :DEN : DENSITY INTEGRALS = -20903.00824463 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84943 -2.84943 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53473 -2.84943 -0.68531 v5,v5c,v5x -3.53473 -2.84943 -0.68531 :VZERY:v0,v0c,v0x -0.80640 0.00000 -0.80640 v5,v5c,v5x -0.80640 0.00000 -0.80640 :VZERX:v0,v0c,v0x -0.80640 0.00000 -0.80640 v5,v5c,v5x -0.80640 0.00000 -0.80640 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3965244 -0.6071696 -0.5553479 -0.5553479 -0.5553479 :EIG00006: -0.5085646 0.3289002 0.3289002 0.3289002 0.5609361 :EIG00011: 0.5609361 0.5609361 0.8879975 0.8879975 0.8879975 :EIG00016: 0.9277122 0.9594834 0.9594834 0.9594834 1.0315968 :EIG00021: 1.0567168 1.0567168 1.5874573 1.5874573 1.5874573 :EIG00026: 1.7917723 1.7917723 1.7917723 2.1804853 2.5139244 :EIG00031: 2.5139244 2.5683016 2.5683016 2.5683016 3.0448332 :EIG00036: 3.0448332 3.0448332 3.1680040 3.1680040 3.1680040 :EIG00041: 3.2674578 3.5608173 3.5608173 3.6901692 3.6901692 :EIG00046: 3.6901692 3.7028693 3.7028693 3.7028693 3.7103674 :EIG00051: 3.7103674 3.8457936 4.0136803 4.0286061 4.0286061 :EIG00056: 4.0286061 4.0938076 4.0938076 4.0938076 4.2879654 :EIG00061: 4.2879654 4.2879654 4.4366067 4.4366067 4.4366067 :EIG00066: 4.7347250 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3965244 -2.3965244 -1.0695933 -1.0695933 -0.6071696 -0.6071696 -0.5085679 -0.5085679 -0.3983463 -0.3983463 -0.3983463 -0.3983463 0.3269363 0.3269363 0.3269363 0.3269363 0.3320852 0.3320852 0.5539204 0.5539204 0.5630213 0.5630213 0.5630213 0.5630213 0.8616395 0.8616395 0.8810066 0.8810066 0.8810066 0.8810066 0.9443933 0.9443933 0.9626276 0.9626276 0.9626276 0.9626276 0.9753575 0.9753575 1.0315968 1.0315968 1.0550299 1.0550299 1.0550299 1.0550299 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.890080 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2190 0.4934 2.1736 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3736 4.8491 -0.6582 0.0346 -0.5070 0.0152 -0.4778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4620 0.3700 0.5042 0.4588 0.4390 2.1585 0.8189 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536673 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5943 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5550 0.1332 -0.5279 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5143 4.4611 0.4912 0.0325 0.5720 0.0083 0.6017 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.157022 :SUM : SUM OF EIGENVALUES = -3.103665060 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97771675416 = 15.7738451788 sum_i Sigma_oo(i)*n(i)/2= 15.2584571785 *n/2= 17.2218303637 :EORB -0.532432576517 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698733527 Ry :2S 001: 2S -1588.898867282 Ry :2PP001: 2P* -1531.629126057 Ry :2P 001: 2P -1250.142720681 Ry :3S 001: 3S -400.293718127 Ry :3PP001: 3P* -374.364587031 Ry :3P 001: 3P -309.503737823 Ry :3DD001: 3D* -268.636347605 Ry :3D 001: 3D -255.486572559 Ry :4S 001: 4S -101.222635394 Ry :4PP001: 4P* -89.559213516 Ry :4P 001: 4P -72.649667995 Ry :4DD001: 4D* -54.131649627 Ry :4D 001: 4D -51.023950646 Ry :5S 001: 5S -21.667661912 Ry :5PP001: 5P* -17.148156751 Ry :5P 001: 5P -13.146873028 Ry :4FF001: 4F* -26.696318548 Ry :4F 001: 4F -25.886743122 Ry :5DD001: 5D* -6.544215321 Ry :5D 001: 5D -5.949332019 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368205325 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.914187 0.000000 7235096.756856 7238615.671043 :RTO002: 2 15.031706 0.000000 304.051888 319.083594 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1952638 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8847722 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366731 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15338 0.99858 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0419656 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8847330 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366507 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000537 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000299 :DIS : CHARGE DISTANCE ( 0.0000537 for atom 1 spin 1) 0.0000378 :BIG check (qbig,qrms,qtot) 0.179D-04 0.279D-04 0.378D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.77393 DISTAN 0.263D-03 % :CHARG: CLM CHARGE TOTAL 14.60715 DISTAN 0.139D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.202D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 87 :INFO : Bounds 0.162D+00 0.200D+00 0.107D+00 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 2.020 RED 0.055 PRED 0.058 NEXT 0.936 :INFO : DMIXM and Projections 0.107D+00 0.936D+00 :DIRP : |BROYD|= 0.138D-03 |PRATT|= 0.402D-04 ANGLE= 28.5 DEGREES :DIRB : |BROYD|= 0.212D-03 |PRATT|= 0.108D-03 ANGLE= 33.4 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0419363 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8847506 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366566 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13439869 ------- UO2.scf0 -------- --------- :ITE117:117. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14783E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75534E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340221E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340221E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6116901E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6116901E-02 :DEN : DENSITY INTEGRALS = -20903.00862658 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84940 -2.84940 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53471 -2.84940 -0.68531 v5,v5c,v5x -3.53471 -2.84940 -0.68531 :VZERY:v0,v0c,v0x -0.80640 0.00000 -0.80640 v5,v5c,v5x -0.80640 0.00000 -0.80640 :VZERX:v0,v0c,v0x -0.80640 0.00000 -0.80640 v5,v5c,v5x -0.80640 0.00000 -0.80640 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3965245 -0.6071731 -0.5553496 -0.5553496 -0.5553496 :EIG00006: -0.5085679 0.3288964 0.3288964 0.3288964 0.5609331 :EIG00011: 0.5609331 0.5609331 0.8879978 0.8879978 0.8879978 :EIG00016: 0.9277131 0.9594836 0.9594836 0.9594836 1.0315894 :EIG00021: 1.0567128 1.0567128 1.5874545 1.5874545 1.5874545 :EIG00026: 1.7917666 1.7917666 1.7917666 2.1804755 2.5139202 :EIG00031: 2.5139202 2.5682970 2.5682970 2.5682970 3.0448293 :EIG00036: 3.0448293 3.0448293 3.1679998 3.1679998 3.1679998 :EIG00041: 3.2674542 3.5608112 3.5608112 3.6901648 3.6901648 :EIG00046: 3.6901648 3.7028651 3.7028651 3.7028651 3.7103622 :EIG00051: 3.7103622 3.8457891 4.0136709 4.0285989 4.0285989 :EIG00056: 4.0285989 4.0938020 4.0938020 4.0938020 4.2879608 :EIG00061: 4.2879608 4.2879608 4.4365991 4.4365991 4.4365991 :EIG00066: 4.7347208 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3965245 -2.3965245 -1.0695943 -1.0695943 -0.6071731 -0.6071731 -0.5085712 -0.5085712 -0.3983483 -0.3983483 -0.3983483 -0.3983483 0.3269325 0.3269325 0.3269325 0.3269325 0.3320814 0.3320814 0.5539173 0.5539173 0.5630185 0.5630185 0.5630185 0.5630185 0.8616400 0.8616400 0.8810069 0.8810069 0.8810069 0.8810069 0.9443940 0.9443940 0.9626278 0.9626278 0.9626278 0.9626278 0.9753576 0.9753576 1.0315894 1.0315894 1.0550259 1.0550259 1.0550259 1.0550259 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.893075 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2190 0.4934 2.1766 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3736 4.8491 -0.6582 0.0346 -0.5070 0.0152 -0.4778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4618 0.3700 0.5044 0.4588 0.4390 2.1615 0.8194 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536781 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5551 0.1332 -0.5279 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5147 4.4611 0.4912 0.0325 0.5723 0.0083 0.6021 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.160399 :SUM : SUM OF EIGENVALUES = -3.100362236 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97197629852 = 15.7713395535 sum_i Sigma_oo(i)*n(i)/2= 15.2518127588 *n/2= 17.1895311228 :EORB -0.530480541629 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698723014 Ry :2S 001: 2S -1588.898857959 Ry :2PP001: 2P* -1531.629116448 Ry :2P 001: 2P -1250.142711345 Ry :3S 001: 3S -400.293710788 Ry :3PP001: 3P* -374.364579519 Ry :3P 001: 3P -309.503730638 Ry :3DD001: 3D* -268.636340036 Ry :3D 001: 3D -255.486565095 Ry :4S 001: 4S -101.222630157 Ry :4PP001: 4P* -89.559208247 Ry :4P 001: 4P -72.649662988 Ry :4DD001: 4D* -54.131644571 Ry :4D 001: 4D -51.023945664 Ry :5S 001: 5S -21.667658178 Ry :5PP001: 5P* -17.148153102 Ry :5P 001: 5P -13.146869648 Ry :4FF001: 4F* -26.696313514 Ry :4F 001: 4F -25.886738127 Ry :5DD001: 5D* -6.544212320 Ry :5D 001: 5D -5.949329136 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368205186 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.912939 0.000000 7235096.753028 7238615.665967 :RTO002: 2 15.031853 0.000000 304.051884 319.083738 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1954295 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8877672 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367814 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15676 0.99855 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0419363 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8847506 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366566 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023722 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000996 :DIS : CHARGE DISTANCE ( 0.0023722 for atom 1 spin 1) 0.0008571 :BIG check (qbig,qrms,qtot) 0.791D-03 0.970D-03 0.857D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.77374 DISTAN 0.812D-02 % :CHARG: CLM CHARGE TOTAL 14.60715 DISTAN 0.310D-02 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.201D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 88 :INFO : Bounds 0.534D-01 0.200D+00 0.303D+01 0.534D-01 :DIRM : MEMORY 8/8 RESCALE 2.008 RED 23.726 PRED 0.936 NEXT 0.033 :INFO : DMIXM and Projections 0.534D-01 0.330D-01 :DIRP : |BROYD|= 0.455D-03 |PRATT|= 0.617D-03 ANGLE= 4.7 DEGREES :DIRB : |BROYD|= 0.644D-03 |PRATT|= 0.128D-02 ANGLE= 26.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0418402 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8848205 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366697 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12907658 ------- UO2.scf0 -------- --------- :ITE118:118. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14781E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75532E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340297E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340297E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6116982E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6116982E-02 :DEN : DENSITY INTEGRALS = -20903.01075933 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84935 -2.84935 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53466 -2.84935 -0.68531 v5,v5c,v5x -3.53466 -2.84935 -0.68531 :VZERY:v0,v0c,v0x -0.80639 0.00000 -0.80639 v5,v5c,v5x -0.80639 0.00000 -0.80639 :VZERX:v0,v0c,v0x -0.80639 0.00000 -0.80639 v5,v5c,v5x -0.80639 0.00000 -0.80639 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3965161 -0.6071902 -0.5553486 -0.5553486 -0.5553486 :EIG00006: -0.5085854 0.3288801 0.3288801 0.3288801 0.5609200 :EIG00011: 0.5609200 0.5609200 0.8880099 0.8880099 0.8880099 :EIG00016: 0.9277267 0.9594906 0.9594906 0.9594906 1.0315682 :EIG00021: 1.0567019 1.0567019 1.5874448 1.5874448 1.5874448 :EIG00026: 1.7917500 1.7917500 1.7917500 2.1804537 2.5139071 :EIG00031: 2.5139071 2.5682801 2.5682801 2.5682801 3.0448176 :EIG00036: 3.0448176 3.0448176 3.1679879 3.1679879 3.1679879 :EIG00041: 3.2674407 3.5607961 3.5607961 3.6901512 3.6901512 :EIG00046: 3.6901512 3.7028506 3.7028506 3.7028506 3.7103427 :EIG00051: 3.7103427 3.8457760 4.0136500 4.0285770 4.0285770 :EIG00056: 4.0285770 4.0937841 4.0937841 4.0937841 4.2879472 :EIG00061: 4.2879472 4.2879472 4.4365829 4.4365829 4.4365829 :EIG00066: 4.7347073 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3965161 -2.3965161 -1.0695896 -1.0695896 -0.6071902 -0.6071902 -0.5085888 -0.5085888 -0.3983486 -0.3983486 -0.3983486 -0.3983486 0.3269162 0.3269162 0.3269162 0.3269162 0.3320650 0.3320650 0.5539033 0.5539033 0.5630059 0.5630059 0.5630059 0.5630059 0.8616527 0.8616527 0.8810181 0.8810181 0.8810181 0.8810181 0.9444070 0.9444070 0.9626354 0.9626354 0.9626354 0.9626354 0.9753647 0.9753647 1.0315682 1.0315682 1.0550151 1.0550151 1.0550151 1.0550151 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.892972 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2190 0.4934 2.1765 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3736 4.8491 -0.6582 0.0346 -0.5070 0.0152 -0.4778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4618 0.3700 0.5044 0.4588 0.4390 2.1614 0.8194 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536798 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5551 0.1332 -0.5279 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5147 4.4612 0.4912 0.0325 0.5723 0.0083 0.6021 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.160345 :SUM : SUM OF EIGENVALUES = -3.100623107 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97197629852 = 15.7713395535 sum_i Sigma_oo(i)*n(i)/2= 15.2518127588 *n/2= 17.1895311228 :EORB -0.530480541629 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698690566 Ry :2S 001: 2S -1588.898824513 Ry :2PP001: 2P* -1531.629083249 Ry :2P 001: 2P -1250.142677919 Ry :3S 001: 3S -400.293676587 Ry :3PP001: 3P* -374.364545318 Ry :3P 001: 3P -309.503696535 Ry :3DD001: 3D* -268.636305827 Ry :3D 001: 3D -255.486530886 Ry :4S 001: 4S -101.222598162 Ry :4PP001: 4P* -89.559176237 Ry :4P 001: 4P -72.649631379 Ry :4DD001: 4D* -54.131612901 Ry :4D 001: 4D -51.023914103 Ry :5S 001: 5S -21.667629540 Ry :5PP001: 5P* -17.148124935 Ry :5P 001: 5P -13.146842891 Ry :4FF001: 4F* -26.696281645 Ry :4F 001: 4F -25.886706319 Ry :5DD001: 5D* -6.544187675 Ry :5D 001: 5D -5.949305137 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368222706 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.898453 0.000000 7235096.748222 7238615.646675 :RTO002: 2 15.031857 0.000000 304.051890 319.083746 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1954447 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8876639 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367983 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15671 0.99855 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0418402 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8848205 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366697 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022387 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001054 :DIS : CHARGE DISTANCE ( 0.0022387 for atom 1 spin 1) 0.0008165 :BIG check (qbig,qrms,qtot) 0.746D-03 0.916D-03 0.817D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.77316 DISTAN 0.767D-02 % :CHARG: CLM CHARGE TOTAL 14.60715 DISTAN 0.294D-02 % :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.200D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 89 :INFO : Bounds 0.564D-01 0.200D+00 0.278D+01 0.564D-01 :DIRM : MEMORY 8/8 RESCALE 1.997 RED 0.948 PRED 0.033 NEXT 0.036 :INFO : DMIXM and Projections 0.564D-01 0.360D-01 :DIRP : |BROYD|= 0.285D-03 |PRATT|= 0.611D-03 ANGLE= 4.5 DEGREES :DIRB : |BROYD|= 0.603D-03 |PRATT|= 0.128D-02 ANGLE= 41.2 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0417798 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8848623 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366790 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12911370 ------- UO2.scf0 -------- --------- :ITE119:119. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14780E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75531E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340369E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340369E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6117042E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6117042E-02 :DEN : DENSITY INTEGRALS = -20903.01192212 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84931 -2.84931 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53463 -2.84931 -0.68531 v5,v5c,v5x -3.53463 -2.84931 -0.68531 :VZERY:v0,v0c,v0x -0.80638 0.00000 -0.80638 v5,v5c,v5x -0.80638 0.00000 -0.80638 :VZERX:v0,v0c,v0x -0.80638 0.00000 -0.80638 v5,v5c,v5x -0.80638 0.00000 -0.80638 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3965119 -0.6072003 -0.5553488 -0.5553488 -0.5553488 :EIG00006: -0.5085957 0.3288702 0.3288702 0.3288702 0.5609119 :EIG00011: 0.5609119 0.5609119 0.8880163 0.8880163 0.8880163 :EIG00016: 0.9277358 0.9594939 0.9594939 0.9594939 1.0315545 :EIG00021: 1.0566944 1.0566944 1.5874387 1.5874387 1.5874387 :EIG00026: 1.7917389 1.7917389 1.7917389 2.1804394 2.5138984 :EIG00031: 2.5138984 2.5682695 2.5682695 2.5682695 3.0448100 :EIG00036: 3.0448100 3.0448100 3.1679799 3.1679799 3.1679799 :EIG00041: 3.2674323 3.5607859 3.5607859 3.6901422 3.6901422 :EIG00046: 3.6901422 3.7028413 3.7028413 3.7028413 3.7103306 :EIG00051: 3.7103306 3.8457675 4.0136365 4.0285632 4.0285632 :EIG00056: 4.0285632 4.0937725 4.0937725 4.0937725 4.2879381 :EIG00061: 4.2879381 4.2879381 4.4365719 4.4365719 4.4365719 :EIG00066: 4.7346986 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3965119 -2.3965119 -1.0695876 -1.0695876 -0.6072003 -0.6072003 -0.5085991 -0.5085991 -0.3983496 -0.3983496 -0.3983496 -0.3983496 0.3269064 0.3269064 0.3269064 0.3269064 0.3320551 0.3320551 0.5538948 0.5538948 0.5629982 0.5629982 0.5629982 0.5629982 0.8616599 0.8616599 0.8810240 0.8810240 0.8810240 0.8810240 0.9444155 0.9444155 0.9626390 0.9626390 0.9626390 0.9626390 0.9753679 0.9753679 1.0315545 1.0315545 1.0550076 1.0550076 1.0550076 1.0550076 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.892936 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2190 0.4934 2.1765 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3736 4.8491 -0.6582 0.0346 -0.5070 0.0152 -0.4779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4617 0.3700 0.5044 0.4588 0.4390 2.1614 0.8194 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536803 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5551 0.1332 -0.5279 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5146 4.4612 0.4912 0.0325 0.5723 0.0083 0.6021 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.160330 :SUM : SUM OF EIGENVALUES = -3.100774262 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97197629852 = 15.7713395535 sum_i Sigma_oo(i)*n(i)/2= 15.2518127588 *n/2= 17.1895311228 :EORB -0.530480541629 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698674921 Ry :2S 001: 2S -1588.898807586 Ry :2PP001: 2P* -1531.629066638 Ry :2P 001: 2P -1250.142661013 Ry :3S 001: 3S -400.293658096 Ry :3PP001: 3P* -374.364526919 Ry :3P 001: 3P -309.503678027 Ry :3DD001: 3D* -268.636287453 Ry :3D 001: 3D -255.486512457 Ry :4S 001: 4S -101.222579992 Ry :4PP001: 4P* -89.559158074 Ry :4P 001: 4P -72.649613338 Ry :4DD001: 4D* -54.131594848 Ry :4D 001: 4D -51.023896081 Ry :5S 001: 5S -21.667612905 Ry :5PP001: 5P* -17.148108593 Ry :5P 001: 5P -13.146827419 Ry :4FF001: 4F* -26.696263454 Ry :4F 001: 4F -25.886688148 Ry :5DD001: 5D* -6.544173520 Ry :5D 001: 5D -5.949291385 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368232340 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.889571 0.000000 7235096.746734 7238615.636304 :RTO002: 2 15.031852 0.000000 304.051893 319.083745 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1954577 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8876275 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5368025 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15669 0.99855 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0417798 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8848623 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366790 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021779 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001033 :DIS : CHARGE DISTANCE ( 0.0021779 for atom 1 spin 1) 0.0007948 :BIG check (qbig,qrms,qtot) 0.726D-03 0.891D-03 0.795D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.77280 DISTAN 0.743D-02 % :CHARG: CLM CHARGE TOTAL 14.60715 DISTAN 0.285D-02 % :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.199D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 90 :INFO : Bounds 0.582D-01 0.200D+00 0.256D+01 0.582D-01 :DIRM : MEMORY 8/8 RESCALE 1.987 RED 0.969 PRED 0.036 NEXT 0.039 :INFO : DMIXM and Projections 0.582D-01 0.391D-01 :DIRP : |BROYD|= 0.775D-04 |PRATT|= 0.608D-03 ANGLE= 17.1 DEGREES :DIRB : |BROYD|= 0.151D-03 |PRATT|= 0.128D-02 ANGLE= 31.1 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0417619 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8848764 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366809 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12912165 ------- UO2.scf0 -------- --------- :ITE120:120. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14780E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75530E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340247E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340247E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6117067E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6117067E-02 :DEN : DENSITY INTEGRALS = -20903.01240082 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84931 -2.84931 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53461 -2.84931 -0.68531 v5,v5c,v5x -3.53461 -2.84931 -0.68531 :VZERY:v0,v0c,v0x -0.80638 0.00000 -0.80638 v5,v5c,v5x -0.80638 0.00000 -0.80638 :VZERX:v0,v0c,v0x -0.80638 0.00000 -0.80638 v5,v5c,v5x -0.80638 0.00000 -0.80638 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3965089 -0.6072029 -0.5553474 -0.5553474 -0.5553474 :EIG00006: -0.5085983 0.3288678 0.3288678 0.3288678 0.5609102 :EIG00011: 0.5609102 0.5609102 0.8880203 0.8880203 0.8880203 :EIG00016: 0.9277401 0.9594966 0.9594966 0.9594966 1.0315524 :EIG00021: 1.0566931 1.0566931 1.5874379 1.5874379 1.5874379 :EIG00026: 1.7917369 1.7917369 1.7917369 2.1804389 2.5138965 :EIG00031: 2.5138965 2.5682668 2.5682668 2.5682668 3.0448088 :EIG00036: 3.0448088 3.0448088 3.1679783 3.1679783 3.1679783 :EIG00041: 3.2674303 3.5607845 3.5607845 3.6901402 3.6901402 :EIG00046: 3.6901402 3.7028391 3.7028391 3.7028391 3.7103275 :EIG00051: 3.7103275 3.8457659 4.0136360 4.0285605 4.0285605 :EIG00056: 4.0285605 4.0937699 4.0937699 4.0937699 4.2879361 :EIG00061: 4.2879361 4.2879361 4.4365716 4.4365716 4.4365716 :EIG00066: 4.7346966 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3965089 -2.3965089 -1.0695854 -1.0695854 -0.6072029 -0.6072029 -0.5086017 -0.5086017 -0.3983484 -0.3983484 -0.3983484 -0.3983484 0.3269040 0.3269040 0.3269040 0.3269040 0.3320526 0.3320526 0.5538929 0.5538929 0.5629966 0.5629966 0.5629966 0.5629966 0.8616640 0.8616640 0.8810278 0.8810278 0.8810278 0.8810278 0.9444196 0.9444196 0.9626419 0.9626419 0.9626419 0.9626419 0.9753707 0.9753707 1.0315524 1.0315524 1.0550063 1.0550063 1.0550063 1.0550063 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.892907 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2190 0.4934 2.1765 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3736 4.8491 -0.6582 0.0346 -0.5070 0.0152 -0.4779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4620 0.3700 0.5044 0.4588 0.4390 2.1613 0.8194 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536807 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5551 0.1332 -0.5279 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5146 4.4612 0.4912 0.0325 0.5723 0.0083 0.6020 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.160311 :SUM : SUM OF EIGENVALUES = -3.100803657 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97197629852 = 15.7713395535 sum_i Sigma_oo(i)*n(i)/2= 15.2518127588 *n/2= 17.1895311228 :EORB -0.530480541629 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698671954 Ry :2S 001: 2S -1588.898803270 Ry :2PP001: 2P* -1531.629062645 Ry :2P 001: 2P -1250.142656713 Ry :3S 001: 3S -400.293651906 Ry :3PP001: 3P* -374.364520867 Ry :3P 001: 3P -309.503671753 Ry :3DD001: 3D* -268.636281442 Ry :3D 001: 3D -255.486506362 Ry :4S 001: 4S -101.222572939 Ry :4PP001: 4P* -89.559151039 Ry :4P 001: 4P -72.649606224 Ry :4DD001: 4D* -54.131587748 Ry :4D 001: 4D -51.023888955 Ry :5S 001: 5S -21.667605571 Ry :5PP001: 5P* -17.148101339 Ry :5P 001: 5P -13.146820401 Ry :4FF001: 4F* -26.696256254 Ry :4F 001: 4F -25.886680937 Ry :5DD001: 5D* -6.544166928 Ry :5D 001: 5D -5.949284923 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368233839 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.886257 0.000000 7235096.748468 7238615.634725 :RTO002: 2 15.031853 0.000000 304.051892 319.083745 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1954581 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8875981 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5368075 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15667 0.99855 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0417619 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8848764 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366809 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021437 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001060 :DIS : CHARGE DISTANCE ( 0.0021437 for atom 1 spin 1) 0.0007853 :BIG check (qbig,qrms,qtot) 0.715D-03 0.877D-03 0.785D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.77271 DISTAN 0.733D-02 % :CHARG: CLM CHARGE TOTAL 14.60715 DISTAN 0.281D-02 % :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.198D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 91 :INFO : Bounds 0.591D-01 0.200D+00 0.287D+01 0.591D-01 :DIRM : MEMORY 8/8 RESCALE 1.978 RED 0.985 PRED 0.039 NEXT 0.035 :INFO : DMIXM and Projections 0.591D-01 0.349D-01 :DIRP : |BROYD|= 0.401D-03 |PRATT|= 0.606D-03 ANGLE= 158.9 DEGREES :DIRB : |BROYD|= 0.872D-03 |PRATT|= 0.128D-02 ANGLE= 143.9 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0418564 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8848052 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366692 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12913473 ------- UO2.scf0 -------- --------- :ITE121:121. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14781E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75532E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5341065E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5341065E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6116919E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6116919E-02 :DEN : DENSITY INTEGRALS = -20903.00989729 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84934 -2.84934 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53467 -2.84934 -0.68533 v5,v5c,v5x -3.53467 -2.84934 -0.68533 :VZERY:v0,v0c,v0x -0.80639 0.00000 -0.80639 v5,v5c,v5x -0.80639 0.00000 -0.80639 :VZERX:v0,v0c,v0x -0.80639 0.00000 -0.80639 v5,v5c,v5x -0.80639 0.00000 -0.80639 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3965253 -0.6071921 -0.5553554 -0.5553554 -0.5553554 :EIG00006: -0.5085875 0.3288785 0.3288785 0.3288785 0.5609169 :EIG00011: 0.5609169 0.5609169 0.8879987 0.8879987 0.8879987 :EIG00016: 0.9277170 0.9594816 0.9594816 0.9594816 1.0315612 :EIG00021: 1.0566995 1.0566995 1.5874403 1.5874403 1.5874403 :EIG00026: 1.7917466 1.7917466 1.7917466 2.1804377 2.5139061 :EIG00031: 2.5139061 2.5682801 2.5682801 2.5682801 3.0448139 :EIG00036: 3.0448139 3.0448139 3.1679862 3.1679862 3.1679862 :EIG00041: 3.2674391 3.5607908 3.5607908 3.6901503 3.6901503 :EIG00046: 3.6901503 3.7028497 3.7028497 3.7028497 3.7103428 :EIG00051: 3.7103428 3.8457732 4.0136355 4.0285723 4.0285723 :EIG00056: 4.0285723 4.0937828 4.0937828 4.0937828 4.2879460 :EIG00061: 4.2879460 4.2879460 4.4365706 4.4365706 4.4365706 :EIG00066: 4.7347066 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3965253 -2.3965253 -1.0695976 -1.0695976 -0.6071921 -0.6071921 -0.5085909 -0.5085909 -0.3983549 -0.3983549 -0.3983549 -0.3983549 0.3269146 0.3269146 0.3269146 0.3269146 0.3320634 0.3320634 0.5539005 0.5539005 0.5630027 0.5630027 0.5630027 0.5630027 0.8616417 0.8616417 0.8810072 0.8810072 0.8810072 0.8810072 0.9443971 0.9443971 0.9626261 0.9626261 0.9626261 0.9626261 0.9753557 0.9753557 1.0315612 1.0315612 1.0550127 1.0550127 1.0550127 1.0550127 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.893033 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2190 0.4934 2.1766 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3736 4.8491 -0.6582 0.0346 -0.5070 0.0152 -0.4778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4616 0.3700 0.5044 0.4588 0.4390 2.1614 0.8194 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536797 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5551 0.1332 -0.5280 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5146 4.4612 0.4912 0.0325 0.5723 0.0083 0.6021 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.160396 :SUM : SUM OF EIGENVALUES = -3.100695226 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97197629852 = 15.7713395535 sum_i Sigma_oo(i)*n(i)/2= 15.2518127588 *n/2= 17.1895311228 :EORB -0.530480541629 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698683096 Ry :2S 001: 2S -1588.898822619 Ry :2PP001: 2P* -1531.629080030 Ry :2P 001: 2P -1250.142675962 Ry :3S 001: 3S -400.293682752 Ry :3PP001: 3P* -374.364550862 Ry :3P 001: 3P -309.503703140 Ry :3DD001: 3D* -268.636311179 Ry :3D 001: 3D -255.486536614 Ry :4S 001: 4S -101.222609491 Ry :4PP001: 4P* -89.559187473 Ry :4P 001: 4P -72.649643206 Ry :4DD001: 4D* -54.131624634 Ry :4D 001: 4D -51.023926017 Ry :5S 001: 5S -21.667644342 Ry :5PP001: 5P* -17.148139691 Ry :5P 001: 5P -13.146857533 Ry :4FF001: 4F* -26.696293726 Ry :4F 001: 4F -25.886718488 Ry :5DD001: 5D* -6.544201810 Ry :5D 001: 5D -5.949319118 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368231887 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.902698 0.000000 7235096.736866 7238615.639565 :RTO002: 2 15.031870 0.000000 304.051899 319.083769 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1954378 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8877245 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367968 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15676 0.99855 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0418564 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8848052 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366692 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023056 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001081 :DIS : CHARGE DISTANCE ( 0.0023056 for atom 1 spin 1) 0.0008406 :BIG check (qbig,qrms,qtot) 0.769D-03 0.943D-03 0.841D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.77314 DISTAN 0.780D-02 % :CHARG: CLM CHARGE TOTAL 14.60715 DISTAN 0.302D-02 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.197D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 92 :INFO : Bounds 0.550D-01 0.200D+00 0.553D+01 0.550D-01 :DIRM : MEMORY 8/8 RESCALE 1.970 RED 1.073 PRED 0.035 NEXT 0.018 :INFO : DMIXM and Projections 0.550D-01 0.181D-01 :DIRP : |BROYD|= 0.385D-03 |PRATT|= 0.598D-03 ANGLE= 169.6 DEGREES :DIRB : |BROYD|= 0.105D-02 |PRATT|= 0.128D-02 ANGLE= 131.6 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0419382 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8847546 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366536 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12907193 ------- UO2.scf0 -------- --------- :ITE122:122. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14782E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75534E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5341476E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5341476E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6116829E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6116829E-02 :DEN : DENSITY INTEGRALS = -20903.00816612 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84936 -2.84936 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53470 -2.84936 -0.68534 v5,v5c,v5x -3.53470 -2.84936 -0.68534 :VZERY:v0,v0c,v0x -0.80640 0.00000 -0.80640 v5,v5c,v5x -0.80640 0.00000 -0.80640 :VZERX:v0,v0c,v0x -0.80640 0.00000 -0.80640 v5,v5c,v5x -0.80640 0.00000 -0.80640 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3965308 -0.6071803 -0.5553550 -0.5553550 -0.5553550 :EIG00006: -0.5085757 0.3288903 0.3288903 0.3288903 0.5609266 :EIG00011: 0.5609266 0.5609266 0.8879895 0.8879895 0.8879895 :EIG00016: 0.9277028 0.9594773 0.9594773 0.9594773 1.0315782 :EIG00021: 1.0567097 1.0567097 1.5874472 1.5874472 1.5874472 :EIG00026: 1.7917609 1.7917609 1.7917609 2.1804546 2.5139176 :EIG00031: 2.5139176 2.5682936 2.5682936 2.5682936 3.0448233 :EIG00036: 3.0448233 3.0448233 3.1679965 3.1679965 3.1679965 :EIG00041: 3.2674493 3.5608039 3.5608039 3.6901623 3.6901623 :EIG00046: 3.6901623 3.7028612 3.7028612 3.7028612 3.7103576 :EIG00051: 3.7103576 3.8457842 4.0136520 4.0285895 4.0285895 :EIG00056: 4.0285895 4.0937977 4.0937977 4.0937977 4.2879578 :EIG00061: 4.2879578 4.2879578 4.4365840 4.4365840 4.4365840 :EIG00066: 4.7347177 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3965308 -2.3965308 -1.0696001 -1.0696001 -0.6071803 -0.6071803 -0.5085790 -0.5085790 -0.3983536 -0.3983536 -0.3983536 -0.3983536 0.3269264 0.3269264 0.3269264 0.3269264 0.3320752 0.3320752 0.5539106 0.5539106 0.5630120 0.5630120 0.5630120 0.5630120 0.8616311 0.8616311 0.8809988 0.8809988 0.8809988 0.8809988 0.9443842 0.9443842 0.9626212 0.9626212 0.9626212 0.9626212 0.9753515 0.9753515 1.0315782 1.0315782 1.0550228 1.0550228 1.0550228 1.0550228 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.893103 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2191 0.4934 2.1766 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3736 4.8491 -0.6582 0.0346 -0.5070 0.0152 -0.4778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4617 0.3700 0.5044 0.4588 0.4390 2.1615 0.8194 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536790 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5551 0.1332 -0.5280 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5147 4.4612 0.4912 0.0325 0.5723 0.0083 0.6022 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.160433 :SUM : SUM OF EIGENVALUES = -3.100506406 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97197629852 = 15.7713395535 sum_i Sigma_oo(i)*n(i)/2= 15.2518127588 *n/2= 17.1895311228 :EORB -0.530480541629 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698703820 Ry :2S 001: 2S -1588.898845967 Ry :2PP001: 2P* -1531.629102723 Ry :2P 001: 2P -1250.142699264 Ry :3S 001: 3S -400.293709534 Ry :3PP001: 3P* -374.364577419 Ry :3P 001: 3P -309.503730006 Ry :3DD001: 3D* -268.636337668 Ry :3D 001: 3D -255.486563238 Ry :4S 001: 4S -101.222636371 Ry :4PP001: 4P* -89.559214328 Ry :4P 001: 4P -72.649669888 Ry :4DD001: 4D* -54.131651319 Ry :4D 001: 4D -51.023952656 Ry :5S 001: 5S -21.667668486 Ry :5PP001: 5P* -17.148163334 Ry :5P 001: 5P -13.146879706 Ry :4FF001: 4F* -26.696320656 Ry :4F 001: 4F -25.886745389 Ry :5DD001: 5D* -6.544221869 Ry :5D 001: 5D -5.949338539 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368220076 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.914489 0.000000 7235096.738673 7238615.653161 :RTO002: 2 15.031876 0.000000 304.051890 319.083766 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1954187 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8877945 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367900 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15679 0.99855 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0419382 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8847546 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366536 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024003 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001114 :DIS : CHARGE DISTANCE ( 0.0024003 for atom 1 spin 1) 0.0008744 :BIG check (qbig,qrms,qtot) 0.800D-03 0.982D-03 0.874D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.77360 DISTAN 0.817D-02 % :CHARG: CLM CHARGE TOTAL 14.60715 DISTAN 0.318D-02 % :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.196D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 93 :INFO : Bounds 0.523D-01 0.200D+00 0.715D+01 0.523D-01 :DIRM : MEMORY 8/8 RESCALE 1.963 RED 1.052 PRED 0.018 NEXT 0.014 :INFO : DMIXM and Projections 0.523D-01 0.140D-01 :DIRP : |BROYD|= 0.950D-03 |PRATT|= 0.594D-03 ANGLE= 174.1 DEGREES :DIRB : |BROYD|= 0.137D-02 |PRATT|= 0.127D-02 ANGLE= 153.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0421470 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8846150 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366190 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12904986 ------- UO2.scf0 -------- --------- :ITE123:123. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14785E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75538E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5341982E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5341982E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6116622E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6116622E-02 :DEN : DENSITY INTEGRALS = -20903.00342457 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84947 -2.84947 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53481 -2.84947 -0.68534 v5,v5c,v5x -3.53481 -2.84947 -0.68534 :VZERY:v0,v0c,v0x -0.80642 0.00000 -0.80642 v5,v5c,v5x -0.80642 0.00000 -0.80642 :VZERX:v0,v0c,v0x -0.80642 0.00000 -0.80642 v5,v5c,v5x -0.80642 0.00000 -0.80642 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3965475 -0.6071490 -0.5553564 -0.5553564 -0.5553564 :EIG00006: -0.5085440 0.3289211 0.3289211 0.3289211 0.5609507 :EIG00011: 0.5609507 0.5609507 0.8879641 0.8879641 0.8879641 :EIG00016: 0.9276742 0.9594624 0.9594624 0.9594624 1.0316205 :EIG00021: 1.0567328 1.0567328 1.5874650 1.5874650 1.5874650 :EIG00026: 1.7917950 1.7917950 1.7917950 2.1804974 2.5139449 :EIG00031: 2.5139449 2.5683276 2.5683276 2.5683276 3.0448462 :EIG00036: 3.0448462 3.0448462 3.1680210 3.1680210 3.1680210 :EIG00041: 3.2674756 3.5608352 3.5608352 3.6901908 3.6901908 :EIG00046: 3.6901908 3.7028903 3.7028903 3.7028903 3.7103963 :EIG00051: 3.7103963 3.8458111 4.0136939 4.0286335 4.0286335 :EIG00056: 4.0286335 4.0938345 4.0938345 4.0938345 4.2879859 :EIG00061: 4.2879859 4.2879859 4.4366164 4.4366164 4.4366164 :EIG00066: 4.7347453 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3965475 -2.3965475 -1.0696090 -1.0696090 -0.6071490 -0.6071490 -0.5085474 -0.5085474 -0.3983524 -0.3983524 -0.3983524 -0.3983524 0.3269571 0.3269571 0.3269571 0.3269571 0.3321062 0.3321062 0.5539363 0.5539363 0.5630351 0.5630351 0.5630351 0.5630351 0.8616043 0.8616043 0.8809752 0.8809752 0.8809752 0.8809752 0.9443568 0.9443568 0.9626051 0.9626051 0.9626051 0.9626051 0.9753367 0.9753367 1.0316205 1.0316205 1.0550458 1.0550458 1.0550458 1.0550458 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.893254 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2191 0.4934 2.1768 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3737 4.8491 -0.6582 0.0346 -0.5070 0.0152 -0.4778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4619 0.3699 0.5044 0.4588 0.4391 2.1616 0.8193 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536774 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5550 0.1332 -0.5280 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5146 4.4612 0.4912 0.0325 0.5723 0.0083 0.6021 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.160510 :SUM : SUM OF EIGENVALUES = -3.100047708 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97197629852 = 15.7713395535 sum_i Sigma_oo(i)*n(i)/2= 15.2518127588 *n/2= 17.1895311228 :EORB -0.530480541629 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698774898 Ry :2S 001: 2S -1588.898919313 Ry :2PP001: 2P* -1531.629175498 Ry :2P 001: 2P -1250.142772559 Ry :3S 001: 3S -400.293784558 Ry :3PP001: 3P* -374.364652450 Ry :3P 001: 3P -309.503804788 Ry :3DD001: 3D* -268.636412720 Ry :3D 001: 3D -255.486638284 Ry :4S 001: 4S -101.222705933 Ry :4PP001: 4P* -89.559283928 Ry :4P 001: 4P -72.649738465 Ry :4DD001: 4D* -54.131720046 Ry :4D 001: 4D -51.024021106 Ry :5S 001: 5S -21.667729595 Ry :5PP001: 5P* -17.148223340 Ry :5P 001: 5P -13.146936429 Ry :4FF001: 4F* -26.696389859 Ry :4F 001: 4F -25.886814438 Ry :5DD001: 5D* -6.544273806 Ry :5D 001: 5D -5.949389017 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368192242 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.944931 0.000000 7235096.750354 7238615.695285 :RTO002: 2 15.031894 0.000000 304.051878 319.083771 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1953758 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8879455 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367744 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15687 0.99855 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0421470 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8846150 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366190 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026277 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001229 :DIS : CHARGE DISTANCE ( 0.0026277 for atom 1 spin 1) 0.0009579 :BIG check (qbig,qrms,qtot) 0.876D-03 0.108D-02 0.958D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.77481 DISTAN 0.905D-02 % :CHARG: CLM CHARGE TOTAL 14.60715 DISTAN 0.347D-02 % :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.196D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 94 :INFO : Bounds 0.478D-01 0.200D+00 0.686D+01 0.478D-01 :DIRM : MEMORY 8/8 RESCALE 1.956 RED 1.094 PRED 0.014 NEXT 0.015 :INFO : DMIXM and Projections 0.478D-01 0.146D-01 :DIRP : |BROYD|= 0.507D-03 |PRATT|= 0.599D-03 ANGLE= 5.7 DEGREES :DIRB : |BROYD|= 0.808D-03 |PRATT|= 0.127D-02 ANGLE= 28.4 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0420369 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8846862 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366385 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12900117 ------- UO2.scf0 -------- --------- :ITE124:124. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14784E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75536E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5341666E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5341666E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6116731E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6116731E-02 :DEN : DENSITY INTEGRALS = -20903.00585421 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84942 -2.84942 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53476 -2.84942 -0.68534 v5,v5c,v5x -3.53476 -2.84942 -0.68534 :VZERY:v0,v0c,v0x -0.80641 0.00000 -0.80641 v5,v5c,v5x -0.80641 0.00000 -0.80641 :VZERX:v0,v0c,v0x -0.80641 0.00000 -0.80641 v5,v5c,v5x -0.80641 0.00000 -0.80641 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3965399 -0.6071656 -0.5553567 -0.5553567 -0.5553567 :EIG00006: -0.5085608 0.3289047 0.3289047 0.3289047 0.5609376 :EIG00011: 0.5609376 0.5609376 0.8879763 0.8879763 0.8879763 :EIG00016: 0.9276894 0.9594689 0.9594689 0.9594689 1.0315969 :EIG00021: 1.0567198 1.0567198 1.5874552 1.5874552 1.5874552 :EIG00026: 1.7917761 1.7917761 1.7917761 2.1804727 2.5139300 :EIG00031: 2.5139300 2.5683094 2.5683094 2.5683094 3.0448335 :EIG00036: 3.0448335 3.0448335 3.1680076 3.1680076 3.1680076 :EIG00041: 3.2674615 3.5608176 3.5608176 3.6901752 3.6901752 :EIG00046: 3.6901752 3.7028747 3.7028747 3.7028747 3.7103759 :EIG00051: 3.7103759 3.8457963 4.0136697 4.0286095 4.0286095 :EIG00056: 4.0286095 4.0938146 4.0938146 4.0938146 4.2879706 :EIG00061: 4.2879706 4.2879706 4.4365974 4.4365974 4.4365974 :EIG00066: 4.7347305 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3965399 -2.3965399 -1.0696054 -1.0696054 -0.6071656 -0.6071656 -0.5085641 -0.5085641 -0.3983540 -0.3983540 -0.3983540 -0.3983540 0.3269408 0.3269408 0.3269408 0.3269408 0.3320897 0.3320897 0.5539224 0.5539224 0.5630224 0.5630224 0.5630224 0.5630224 0.8616175 0.8616175 0.8809864 0.8809864 0.8809864 0.8809864 0.9443711 0.9443711 0.9626123 0.9626123 0.9626123 0.9626123 0.9753431 0.9753431 1.0315969 1.0315969 1.0550329 1.0550329 1.0550329 1.0550329 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.893178 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2191 0.4934 2.1767 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3736 4.8491 -0.6582 0.0346 -0.5070 0.0152 -0.4778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4618 0.3699 0.5044 0.4588 0.4390 2.1615 0.8194 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536782 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5550 0.1332 -0.5280 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5147 4.4612 0.4912 0.0325 0.5723 0.0083 0.6021 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.160475 :SUM : SUM OF EIGENVALUES = -3.100300014 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97197629852 = 15.7713395535 sum_i Sigma_oo(i)*n(i)/2= 15.2518127588 *n/2= 17.1895311228 :EORB -0.530480541629 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698737622 Ry :2S 001: 2S -1588.898880990 Ry :2PP001: 2P* -1531.629137448 Ry :2P 001: 2P -1250.142734264 Ry :3S 001: 3S -400.293745493 Ry :3PP001: 3P* -374.364613373 Ry :3P 001: 3P -309.503765854 Ry :3DD001: 3D* -268.636373631 Ry :3D 001: 3D -255.486599204 Ry :4S 001: 4S -101.222669791 Ry :4PP001: 4P* -89.559247766 Ry :4P 001: 4P -72.649702864 Ry :4DD001: 4D* -54.131684369 Ry :4D 001: 4D -51.023985584 Ry :5S 001: 5S -21.667698331 Ry :5PP001: 5P* -17.148192694 Ry :5P 001: 5P -13.146907614 Ry :4FF001: 4F* -26.696353951 Ry :4F 001: 4F -25.886778616 Ry :5DD001: 5D* -6.544247602 Ry :5D 001: 5D -5.949363606 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368208282 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.929317 0.000000 7235096.743431 7238615.672748 :RTO002: 2 15.031886 0.000000 304.051887 319.083773 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1954013 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8878694 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367824 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15684 0.99855 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0420369 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8846862 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366385 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025128 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001163 :DIS : CHARGE DISTANCE ( 0.0025128 for atom 1 spin 1) 0.0009151 :BIG check (qbig,qrms,qtot) 0.838D-03 0.103D-02 0.915D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.77417 DISTAN 0.859D-02 % :CHARG: CLM CHARGE TOTAL 14.60715 DISTAN 0.331D-02 % :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.195D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 95 :INFO : Bounds 0.502D-01 0.200D+00 0.755D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 1.948 RED 0.953 PRED 0.015 NEXT 0.013 :INFO : DMIXM and Projections 0.502D-01 0.132D-01 :DIRP : |BROYD|= 0.333D-04 |PRATT|= 0.595D-03 ANGLE= 34.1 DEGREES :DIRB : |BROYD|= 0.209D-03 |PRATT|= 0.127D-02 ANGLE= 88.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0420293 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8846921 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366393 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12902270 ------- UO2.scf0 -------- --------- :ITE125:125. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14784E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75536E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5341531E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5341531E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6116743E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6116743E-02 :DEN : DENSITY INTEGRALS = -20903.00612259 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84942 -2.84942 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53475 -2.84942 -0.68534 v5,v5c,v5x -3.53475 -2.84942 -0.68534 :VZERY:v0,v0c,v0x -0.80641 0.00000 -0.80641 v5,v5c,v5x -0.80641 0.00000 -0.80641 :VZERX:v0,v0c,v0x -0.80641 0.00000 -0.80641 v5,v5c,v5x -0.80641 0.00000 -0.80641 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3965381 -0.6071661 -0.5553556 -0.5553556 -0.5553556 :EIG00006: -0.5085613 0.3289041 0.3289041 0.3289041 0.5609374 :EIG00011: 0.5609374 0.5609374 0.8879786 0.8879786 0.8879786 :EIG00016: 0.9276908 0.9594708 0.9594708 0.9594708 1.0315969 :EIG00021: 1.0567198 1.0567198 1.5874553 1.5874553 1.5874553 :EIG00026: 1.7917759 1.7917759 1.7917759 2.1804736 2.5139296 :EIG00031: 2.5139296 2.5683086 2.5683086 2.5683086 3.0448335 :EIG00036: 3.0448335 3.0448335 3.1680074 3.1680074 3.1680074 :EIG00041: 3.2674611 3.5608177 3.5608177 3.6901748 3.6901748 :EIG00046: 3.6901748 3.7028742 3.7028742 3.7028742 3.7103748 :EIG00051: 3.7103748 3.8457960 4.0136704 4.0286090 4.0286090 :EIG00056: 4.0286090 4.0938139 4.0938139 4.0938139 4.2879702 :EIG00061: 4.2879702 4.2879702 4.4365983 4.4365983 4.4365983 :EIG00066: 4.7347300 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3965381 -2.3965381 -1.0696040 -1.0696040 -0.6071661 -0.6071661 -0.5085647 -0.5085647 -0.3983531 -0.3983531 -0.3983531 -0.3983531 0.3269402 0.3269402 0.3269402 0.3269402 0.3320892 0.3320892 0.5539222 0.5539222 0.5630224 0.5630224 0.5630224 0.5630224 0.8616197 0.8616197 0.8809887 0.8809887 0.8809887 0.8809887 0.9443727 0.9443727 0.9626142 0.9626142 0.9626142 0.9626142 0.9753450 0.9753450 1.0315969 1.0315969 1.0550329 1.0550329 1.0550329 1.0550329 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.893166 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2191 0.4934 2.1767 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3736 4.8491 -0.6582 0.0346 -0.5070 0.0152 -0.4778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4618 0.3699 0.5044 0.4588 0.4390 2.1615 0.8194 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536782 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5550 0.1332 -0.5280 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5147 4.4612 0.4912 0.0325 0.5723 0.0083 0.6021 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.160462 :SUM : SUM OF EIGENVALUES = -3.100301551 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97197629852 = 15.7713395535 sum_i Sigma_oo(i)*n(i)/2= 15.2518127588 *n/2= 17.1895311228 :EORB -0.530480541629 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698735589 Ry :2S 001: 2S -1588.898878424 Ry :2PP001: 2P* -1531.629135008 Ry :2P 001: 2P -1250.142731704 Ry :3S 001: 3S -400.293742215 Ry :3PP001: 3P* -374.364610145 Ry :3P 001: 3P -309.503762549 Ry :3DD001: 3D* -268.636370418 Ry :3D 001: 3D -255.486595960 Ry :4S 001: 4S -101.222666258 Ry :4PP001: 4P* -89.559244239 Ry :4P 001: 4P -72.649699313 Ry :4DD001: 4D* -54.131680821 Ry :4D 001: 4D -51.023982026 Ry :5S 001: 5S -21.667694652 Ry :5PP001: 5P* -17.148189045 Ry :5P 001: 5P -13.146904055 Ry :4FF001: 4F* -26.696350357 Ry :4F 001: 4F -25.886775017 Ry :5DD001: 5D* -6.544244221 Ry :5D 001: 5D -5.949360280 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368207731 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.927848 0.000000 7235096.744251 7238615.672099 :RTO002: 2 15.031886 0.000000 304.051886 319.083772 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1954012 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8878574 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367818 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15682 0.99855 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0420293 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8846921 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366393 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024981 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001148 :DIS : CHARGE DISTANCE ( 0.0024981 for atom 1 spin 1) 0.0009092 :BIG check (qbig,qrms,qtot) 0.833D-03 0.102D-02 0.909D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.77414 DISTAN 0.854D-02 % :CHARG: CLM CHARGE TOTAL 14.60715 DISTAN 0.330D-02 % :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.192D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 96 :INFO : Bounds 0.504D-01 0.200D+00 0.109D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 1.919 RED 0.996 PRED 0.013 NEXT 0.092 :INFO : DMIXM and Projections 0.504D-01 0.919D-01 :DIRP : |BROYD|= 0.937D-02 |PRATT|= 0.584D-03 ANGLE= 4.6 DEGREES :DIRB : |BROYD|= 0.161D-01 |PRATT|= 0.127D-02 ANGLE= 28.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0398702 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8861770 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5369764 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12903095 ------- UO2.scf0 -------- --------- :ITE126:126. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14752E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75489E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5338803E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5338803E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6119009E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6119009E-02 :DEN : DENSITY INTEGRALS = -20903.05356570 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84833 -2.84833 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53356 -2.84833 -0.68524 v5,v5c,v5x -3.53356 -2.84833 -0.68524 :VZERY:v0,v0c,v0x -0.80621 0.00000 -0.80621 v5,v5c,v5x -0.80621 0.00000 -0.80621 :VZERX:v0,v0c,v0x -0.80621 0.00000 -0.80621 v5,v5c,v5x -0.80621 0.00000 -0.80621 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6010 E(BOTTOM)= -1.106 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3963481 -0.6074855 -0.5553268 -0.5553268 -0.5553268 :EIG00006: -0.5088836 0.3285895 0.3285895 0.3285895 0.5606930 :EIG00011: 0.5606930 0.5606930 0.8882556 0.8882556 0.8882556 :EIG00016: 0.9280255 0.9596371 0.9596371 0.9596371 1.0311836 :EIG00021: 1.0564844 1.0564844 1.5872822 1.5872822 1.5872822 :EIG00026: 1.7914307 1.7914307 1.7914307 2.1800875 2.5136479 :EIG00031: 2.5136479 2.5679575 2.5679575 2.5679575 3.0446036 :EIG00036: 3.0446036 3.0446036 3.1677521 3.1677521 3.1677521 :EIG00041: 3.2671995 3.5605082 3.5605082 3.6898809 3.6898809 :EIG00046: 3.6898809 3.7025736 3.7025736 3.7025736 3.7099754 :EIG00051: 3.7099754 3.8455302 4.0132955 4.0281736 4.0281736 :EIG00056: 4.0281736 4.0934374 4.0934374 4.0934374 4.2876763 :EIG00061: 4.2876763 4.2876763 4.4363006 4.4363006 4.4363006 :EIG00066: 4.7344440 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3963481 -2.3963481 -1.0694955 -1.0694955 -0.6074855 -0.6074855 -0.5088870 -0.5088870 -0.3983516 -0.3983516 -0.3983516 -0.3983516 0.3266266 0.3266266 0.3266266 0.3266266 0.3317730 0.3317730 0.5536614 0.5536614 0.5627894 0.5627894 0.5627894 0.5627894 0.8619164 0.8619164 0.8812470 0.8812470 0.8812470 0.8812470 0.9446898 0.9446898 0.9627936 0.9627936 0.9627936 0.9627936 0.9755104 0.9755104 1.0311836 1.0311836 1.0547983 1.0547983 1.0547983 1.0547983 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.891401 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2188 0.4933 2.1754 0.0000 0.0000 0.0000 0.1113 0.3984 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3735 4.8486 -0.6582 0.0346 -0.5073 0.0152 -0.4781 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4615 0.3702 0.5041 0.4587 0.4388 2.1602 0.8195 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536962 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5945 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5554 0.1333 -0.5279 0.0271 -0.6707 0.0087 -0.7511 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: 0.0218 0.5143 4.4612 0.4910 0.0325 0.5723 0.0083 0.6020 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.159504 :SUM : SUM OF EIGENVALUES = -3.104935762 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97197629852 = 15.7713395535 sum_i Sigma_oo(i)*n(i)/2= 15.2518127588 *n/2= 17.1895311228 :EORB -0.530480541629 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698113653 Ry :2S 001: 2S -1588.898206809 Ry :2PP001: 2P* -1531.628475460 Ry :2P 001: 2P -1250.142060873 Ry :3S 001: 3S -400.293014166 Ry :3PP001: 3P* -374.363885166 Ry :3P 001: 3P -309.503034553 Ry :3DD001: 3D* -268.635646189 Ry :3D 001: 3D -255.485869889 Ry :4S 001: 4S -101.221963109 Ry :4PP001: 4P* -89.558541204 Ry :4P 001: 4P -72.649002785 Ry :4DD001: 4D* -54.130983366 Ry :4D 001: 4D -51.023286233 Ry :5S 001: 5S -21.667052694 Ry :5PP001: 5P* -17.147557616 Ry :5P 001: 5P -13.146303922 Ry :4FF001: 4F* -26.695646714 Ry :4F 001: 4F -25.886072370 Ry :5DD001: 5D* -6.543691718 Ry :5D 001: 5D -5.948822325 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368457449 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.610114 0.000000 7235096.687544 7238615.297658 :RTO002: 2 15.031670 0.000000 304.051936 319.083606 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1958486 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8860906 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5369617 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15586 0.99856 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0398702 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8861770 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5369764 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001881 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001004 :DIS : CHARGE DISTANCE ( 0.0001881 for atom 1 spin 1) 0.0001296 :BIG check (qbig,qrms,qtot) 0.627D-04 0.962D-04 0.130D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.76191 DISTAN 0.932D-03 % :CHARG: CLM CHARGE TOTAL 14.60715 DISTAN 0.501D-03 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.195D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 97 :INFO : Bounds 0.101D+00 0.200D+00 0.133D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 1.951 RED 0.143 PRED 0.092 NEXT 0.753 :INFO : DMIXM and Projections 0.101D+00 0.753D+00 :DIRP : |BROYD|= 0.698D-03 |PRATT|= 0.130D-03 ANGLE= 35.1 DEGREES :DIRB : |BROYD|= 0.166D-02 |PRATT|= 0.365D-03 ANGLE= 40.1 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0400099 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8860810 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5369546 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12965510 ------- UO2.scf0 -------- --------- :ITE127:127. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14754E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75493E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5338034E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5338034E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6118959E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6118959E-02 :DEN : DENSITY INTEGRALS = -20903.05083447 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84842 -2.84842 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53365 -2.84842 -0.68523 v5,v5c,v5x -3.53365 -2.84842 -0.68523 :VZERY:v0,v0c,v0x -0.80623 0.00000 -0.80623 v5,v5c,v5x -0.80623 0.00000 -0.80623 :VZERX:v0,v0c,v0x -0.80623 0.00000 -0.80623 v5,v5c,v5x -0.80623 0.00000 -0.80623 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6010 E(BOTTOM)= -1.106 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3963541 -0.6074566 -0.5553230 -0.5553230 -0.5553230 :EIG00006: -0.5088539 0.3286170 0.3286170 0.3286170 0.5607165 :EIG00011: 0.5607165 0.5607165 0.8882456 0.8882456 0.8882456 :EIG00016: 0.9280101 0.9596330 0.9596330 0.9596330 1.0312188 :EIG00021: 1.0565039 1.0565039 1.5873014 1.5873014 1.5873014 :EIG00026: 1.7914587 1.7914587 1.7914587 2.1801253 2.5136701 :EIG00031: 2.5136701 2.5679851 2.5679851 2.5679851 3.0446251 :EIG00036: 3.0446251 3.0446251 3.1677733 3.1677733 3.1677733 :EIG00041: 3.2672232 3.5605346 3.5605346 3.6899040 3.6899040 :EIG00046: 3.6899040 3.7025982 3.7025982 3.7025982 3.7100066 :EIG00051: 3.7100066 3.8455528 4.0133311 4.0282091 4.0282091 :EIG00056: 4.0282091 4.0934668 4.0934668 4.0934668 4.2877000 :EIG00061: 4.2877000 4.2877000 4.4363304 4.4363304 4.4363304 :EIG00066: 4.7344674 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3963541 -2.3963541 -1.0694965 -1.0694965 -0.6074566 -0.6074566 -0.5088573 -0.5088573 -0.3983460 -0.3983460 -0.3983460 -0.3983460 0.3266540 0.3266540 0.3266540 0.3266540 0.3318007 0.3318007 0.5536862 0.5536862 0.5628121 0.5628121 0.5628121 0.5628121 0.8619048 0.8619048 0.8812381 0.8812381 0.8812381 0.8812381 0.9446759 0.9446759 0.9627888 0.9627888 0.9627888 0.9627888 0.9755062 0.9755062 1.0312188 1.0312188 1.0548178 1.0548178 1.0548178 1.0548178 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.882240 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2188 0.4933 2.1662 0.0000 0.0000 0.0000 0.1113 0.3984 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3735 4.8487 -0.6582 0.0346 -0.5073 0.0152 -0.4781 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4617 0.3701 0.5041 0.4587 0.4389 2.1510 0.8196 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536796 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0596 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5553 0.1333 -0.5279 0.0271 -0.6707 0.0087 -0.7511 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: 0.0218 0.5150 4.4611 0.4909 0.0325 0.5722 0.0083 0.6017 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.149278 :SUM : SUM OF EIGENVALUES = -3.113282127 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97073974509 = 15.7703756519 sum_i Sigma_oo(i)*n(i)/2= 15.2493209264 *n/2= 17.2083822324 :EORB -0.531956957764 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698163980 Ry :2S 001: 2S -1588.898257566 Ry :2PP001: 2P* -1531.628526102 Ry :2P 001: 2P -1250.142111604 Ry :3S 001: 3S -400.293064030 Ry :3PP001: 3P* -374.363935206 Ry :3P 001: 3P -309.503084092 Ry :3DD001: 3D* -268.635696310 Ry :3D 001: 3D -255.485919898 Ry :4S 001: 4S -101.222006788 Ry :4PP001: 4P* -89.558584940 Ry :4P 001: 4P -72.649045410 Ry :4DD001: 4D* -54.131026150 Ry :4D 001: 4D -51.023328706 Ry :5S 001: 5S -21.667087843 Ry :5PP001: 5P* -17.147591959 Ry :5P 001: 5P -13.146335887 Ry :4FF001: 4F* -26.695689802 Ry :4F 001: 4F -25.886115293 Ry :5DD001: 5D* -6.543720466 Ry :5D 001: 5D -5.948850096 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368421161 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.620160 0.000000 7235096.701653 7238615.321814 :RTO002: 2 15.031601 0.000000 304.051916 319.083517 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1951137 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8769301 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367959 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14564 0.99865 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0400099 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8860810 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5369546 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0071661 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001446 :DIS : CHARGE DISTANCE ( 0.0071661 for atom 1 spin 1) 0.0024851 :BIG check (qbig,qrms,qtot) 0.239D-02 0.293D-02 0.249D-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 12.76283 DISTAN 0.248D-01 % :CHARG: CLM CHARGE TOTAL 14.60715 DISTAN 0.908D-02 % :REDuction and DMIX in Broyd: 1.0942 0.2000 :INFO : Dynamic rescale 0.195D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 98 :INFO : Bounds 0.504D-01 0.200D+00 0.234D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 1.946 RED 19.412 PRED 0.753 NEXT 0.043 :INFO : DMIXM and Projections 0.504D-01 0.427D-01 :DIRP : |BROYD|= 0.732D-03 |PRATT|= 0.172D-02 ANGLE= 6.8 DEGREES :DIRB : |BROYD|= 0.127D-02 |PRATT|= 0.354D-02 ANGLE= 43.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0401848 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8859606 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5369273 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13992806 ------- UO2.scf0 -------- --------- :ITE128:128. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14756E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75496E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5338960E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5338960E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6118726E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6118726E-02 :DEN : DENSITY INTEGRALS = -20903.04664249 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84849 -2.84849 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53374 -2.84849 -0.68525 v5,v5c,v5x -3.53374 -2.84849 -0.68525 :VZERY:v0,v0c,v0x -0.80624 0.00000 -0.80624 v5,v5c,v5x -0.80624 0.00000 -0.80624 :VZERX:v0,v0c,v0x -0.80624 0.00000 -0.80624 v5,v5c,v5x -0.80624 0.00000 -0.80624 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6010 E(BOTTOM)= -1.106 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3963738 -0.6074353 -0.5553292 -0.5553292 -0.5553292 :EIG00006: -0.5088326 0.3286385 0.3286385 0.3286385 0.5607318 :EIG00011: 0.5607318 0.5607318 0.8882176 0.8882176 0.8882176 :EIG00016: 0.9279798 0.9596149 0.9596149 0.9596149 1.0312467 :EIG00021: 1.0565200 1.0565200 1.5873107 1.5873107 1.5873107 :EIG00026: 1.7914828 1.7914828 1.7914828 2.1801480 2.5136903 :EIG00031: 2.5136903 2.5680107 2.5680107 2.5680107 3.0446396 :EIG00036: 3.0446396 3.0446396 3.1677908 3.1677908 3.1677908 :EIG00041: 3.2672413 3.5605553 3.5605553 3.6899252 3.6899252 :EIG00046: 3.6899252 3.7026194 3.7026194 3.7026194 3.7100359 :EIG00051: 3.7100359 3.8455713 4.0133541 4.0282397 4.0282397 :EIG00056: 4.0282397 4.0934941 4.0934941 4.0934941 4.2877206 :EIG00061: 4.2877206 4.2877206 4.4363473 4.4363473 4.4363473 :EIG00066: 4.7344876 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3963738 -2.3963738 -1.0695094 -1.0695094 -0.6074353 -0.6074353 -0.5088360 -0.5088360 -0.3983500 -0.3983500 -0.3983500 -0.3983500 0.3266754 0.3266754 0.3266754 0.3266754 0.3318222 0.3318222 0.5537028 0.5537028 0.5628265 0.5628265 0.5628265 0.5628265 0.8618757 0.8618757 0.8812117 0.8812117 0.8812117 0.8812117 0.9446465 0.9446465 0.9627695 0.9627695 0.9627695 0.9627695 0.9754882 0.9754882 1.0312467 1.0312467 1.0548338 1.0548338 1.0548338 1.0548338 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.882397 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2188 0.4933 2.1663 0.0000 0.0000 0.0000 0.1113 0.3984 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3735 4.8487 -0.6582 0.0346 -0.5073 0.0152 -0.4780 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4615 0.3701 0.5042 0.4587 0.4390 2.1512 0.8195 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536788 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0596 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5553 0.1333 -0.5279 0.0271 -0.6707 0.0087 -0.7511 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: 0.0218 0.5149 4.4611 0.4910 0.0325 0.5722 0.0083 0.6018 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.149377 :SUM : SUM OF EIGENVALUES = -3.113003306 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97073974509 = 15.7703756519 sum_i Sigma_oo(i)*n(i)/2= 15.2493209264 *n/2= 17.2083822324 :EORB -0.531956957764 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698211113 Ry :2S 001: 2S -1588.898310278 Ry :2PP001: 2P* -1531.628577463 Ry :2P 001: 2P -1250.142164237 Ry :3S 001: 3S -400.293123790 Ry :3PP001: 3P* -374.363994517 Ry :3P 001: 3P -309.503144011 Ry :3DD001: 3D* -268.635755492 Ry :3D 001: 3D -255.485979352 Ry :4S 001: 4S -101.222066774 Ry :4PP001: 4P* -89.558644884 Ry :4P 001: 4P -72.649105155 Ry :4DD001: 4D* -54.131085923 Ry :4D 001: 4D -51.023388442 Ry :5S 001: 5S -21.667145038 Ry :5PP001: 5P* -17.147648341 Ry :5P 001: 5P -13.146389844 Ry :4FF001: 4F* -26.695750146 Ry :4F 001: 4F -25.886175605 Ry :5DD001: 5D* -6.543770535 Ry :5D 001: 5D -5.948898975 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368411287 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.646918 0.000000 7235096.700873 7238615.347791 :RTO002: 2 15.031629 0.000000 304.051919 319.083548 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1950727 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8770870 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367875 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14573 0.99865 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0401848 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8859606 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5369273 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0069429 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001364 :DIS : CHARGE DISTANCE ( 0.0069429 for atom 1 spin 1) 0.0024053 :BIG check (qbig,qrms,qtot) 0.231D-02 0.284D-02 0.241D-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 12.76374 DISTAN 0.240D-01 % :CHARG: CLM CHARGE TOTAL 14.60715 DISTAN 0.882D-02 % :REDuction and DMIX in Broyd: 1.0943 0.2000 :INFO : Dynamic rescale 0.194D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 99 :INFO : Bounds 0.519D-01 0.200D+00 0.297D+01 0.519D-01 :DIRM : MEMORY 8/8 RESCALE 1.941 RED 0.970 PRED 0.043 NEXT 0.034 :INFO : DMIXM and Projections 0.519D-01 0.336D-01 :DIRP : |BROYD|= 0.101D-02 |PRATT|= 0.171D-02 ANGLE= 170.2 DEGREES :DIRB : |BROYD|= 0.241D-02 |PRATT|= 0.354D-02 ANGLE= 124.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0399313 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8861384 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5369651 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13985942 ------- UO2.scf0 -------- --------- :ITE129:129. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14753E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75492E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336783E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336783E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6119152E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6119152E-02 :DEN : DENSITY INTEGRALS = -20903.05320645 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84839 -2.84839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53360 -2.84839 -0.68521 v5,v5c,v5x -3.53360 -2.84839 -0.68521 :VZERY:v0,v0c,v0x -0.80622 0.00000 -0.80622 v5,v5c,v5x -0.80622 0.00000 -0.80622 :VZERX:v0,v0c,v0x -0.80622 0.00000 -0.80622 v5,v5c,v5x -0.80622 0.00000 -0.80622 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6010 E(BOTTOM)= -1.106 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3963386 -0.6074607 -0.5553143 -0.5553143 -0.5553143 :EIG00006: -0.5088578 0.3286123 0.3286123 0.3286123 0.5607153 :EIG00011: 0.5607153 0.5607153 0.8882662 0.8882662 0.8882662 :EIG00016: 0.9280279 0.9596480 0.9596480 0.9596480 1.0312135 :EIG00021: 1.0565011 1.0565011 1.5873033 1.5873033 1.5873033 :EIG00026: 1.7914532 1.7914532 1.7914532 2.1801265 2.5136647 :EIG00031: 2.5136647 2.5679773 2.5679773 2.5679773 3.0446242 :EIG00036: 3.0446242 3.0446242 3.1677698 3.1677698 3.1677698 :EIG00041: 3.2672197 3.5605315 3.5605315 3.6898983 3.6898983 :EIG00046: 3.6898983 3.7025927 3.7025927 3.7025927 3.7099971 :EIG00051: 3.7099971 3.8455489 4.0133309 4.0282012 4.0282012 :EIG00056: 4.0282012 4.0934589 4.0934589 4.0934589 4.2876951 :EIG00061: 4.2876951 4.2876951 4.4363327 4.4363327 4.4363327 :EIG00066: 4.7344623 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3963386 -2.3963386 -1.0694845 -1.0694845 -0.6074607 -0.6074607 -0.5088611 -0.5088611 -0.3983385 -0.3983385 -0.3983385 -0.3983385 0.3266493 0.3266493 0.3266493 0.3266493 0.3317959 0.3317959 0.5536844 0.5536844 0.5628114 0.5628114 0.5628114 0.5628114 0.8619253 0.8619253 0.8812579 0.8812579 0.8812579 0.8812579 0.9446940 0.9446940 0.9628046 0.9628046 0.9628046 0.9628046 0.9755210 0.9755210 1.0312135 1.0312135 1.0548150 1.0548150 1.0548150 1.0548150 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.882144 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2188 0.4933 2.1661 0.0000 0.0000 0.0000 0.1113 0.3984 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3734 4.8487 -0.6582 0.0346 -0.5073 0.0152 -0.4781 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4614 0.3702 0.5041 0.4587 0.4390 2.1509 0.8196 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536795 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0596 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5553 0.1333 -0.5279 0.0271 -0.6707 0.0087 -0.7511 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: 0.0218 0.5149 4.4611 0.4910 0.0325 0.5722 0.0083 0.6018 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.149205 :SUM : SUM OF EIGENVALUES = -3.113283370 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97073974509 = 15.7703756519 sum_i Sigma_oo(i)*n(i)/2= 15.2493209264 *n/2= 17.2083822324 :EORB -0.531956957764 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698145223 Ry :2S 001: 2S -1588.898234793 Ry :2PP001: 2P* -1531.628504291 Ry :2P 001: 2P -1250.142088878 Ry :3S 001: 3S -400.293035666 Ry :3PP001: 3P* -374.363907240 Ry :3P 001: 3P -309.503055491 Ry :3DD001: 3D* -268.635668469 Ry :3D 001: 3D -255.485891816 Ry :4S 001: 4S -101.221975912 Ry :4PP001: 4P* -89.558554115 Ry :4P 001: 4P -72.649014268 Ry :4DD001: 4D* -54.130995040 Ry :4D 001: 4D -51.023297490 Ry :5S 001: 5S -21.667055076 Ry :5PP001: 5P* -17.147559454 Ry :5P 001: 5P -13.146304184 Ry :4FF001: 4F* -26.695658365 Ry :4F 001: 4F -25.886083811 Ry :5DD001: 5D* -6.543690402 Ry :5D 001: 5D -5.948820541 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368412342 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.607194 0.000000 7235096.708855 7238615.316049 :RTO002: 2 15.031568 0.000000 304.051902 319.083470 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1951399 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8768332 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367951 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14556 0.99865 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0399313 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8861384 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5369651 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0072971 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001436 :DIS : CHARGE DISTANCE ( 0.0072971 for atom 1 spin 1) 0.0025281 :BIG check (qbig,qrms,qtot) 0.243D-02 0.298D-02 0.253D-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 12.76249 DISTAN 0.252D-01 % :CHARG: CLM CHARGE TOTAL 14.60715 DISTAN 0.925D-02 % :REDuction and DMIX in Broyd: 1.0941 0.2000 :INFO : Dynamic rescale 0.194D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 100 :INFO : Bounds 0.495D-01 0.200D+00 0.313D+01 0.495D-01 :DIRM : MEMORY 8/8 RESCALE 1.936 RED 1.048 PRED 0.034 NEXT 0.032 :INFO : DMIXM and Projections 0.495D-01 0.319D-01 :DIRP : |BROYD|= 0.192D-04 |PRATT|= 0.171D-02 ANGLE= 158.1 DEGREES :DIRB : |BROYD|= 0.414D-04 |PRATT|= 0.354D-02 ANGLE= 120.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0399278 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8861410 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5369656 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13998637 ------- UO2.scf0 -------- --------- :ITE130:130. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14753E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75492E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336841E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336841E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6119151E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6119151E-02 :DEN : DENSITY INTEGRALS = -20903.05326298 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84839 -2.84839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53360 -2.84839 -0.68521 v5,v5c,v5x -3.53360 -2.84839 -0.68521 :VZERY:v0,v0c,v0x -0.80622 0.00000 -0.80622 v5,v5c,v5x -0.80622 0.00000 -0.80622 :VZERX:v0,v0c,v0x -0.80622 0.00000 -0.80622 v5,v5c,v5x -0.80622 0.00000 -0.80622 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6010 E(BOTTOM)= -1.106 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3963386 -0.6074616 -0.5553146 -0.5553146 -0.5553146 :EIG00006: -0.5088587 0.3286115 0.3286115 0.3286115 0.5607146 :EIG00011: 0.5607146 0.5607146 0.8882662 0.8882662 0.8882662 :EIG00016: 0.9280279 0.9596480 0.9596480 0.9596480 1.0312124 :EIG00021: 1.0565005 1.0565005 1.5873026 1.5873026 1.5873026 :EIG00026: 1.7914523 1.7914523 1.7914523 2.1801250 2.5136641 :EIG00031: 2.5136641 2.5679766 2.5679766 2.5679766 3.0446235 :EIG00036: 3.0446235 3.0446235 3.1677692 3.1677692 3.1677692 :EIG00041: 3.2672190 3.5605306 3.5605306 3.6898976 3.6898976 :EIG00046: 3.6898976 3.7025920 3.7025920 3.7025920 3.7099962 :EIG00051: 3.7099962 3.8455483 4.0133295 4.0282001 4.0282001 :EIG00056: 4.0282001 4.0934581 4.0934581 4.0934581 4.2876945 :EIG00061: 4.2876945 4.2876945 4.4363316 4.4363316 4.4363316 :EIG00066: 4.7344617 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3963386 -2.3963386 -1.0694846 -1.0694846 -0.6074616 -0.6074616 -0.5088620 -0.5088620 -0.3983388 -0.3983388 -0.3983388 -0.3983388 0.3266485 0.3266485 0.3266485 0.3266485 0.3317951 0.3317951 0.5536837 0.5536837 0.5628107 0.5628107 0.5628107 0.5628107 0.8619253 0.8619253 0.8812579 0.8812579 0.8812579 0.8812579 0.9446940 0.9446940 0.9628045 0.9628045 0.9628045 0.9628045 0.9755210 0.9755210 1.0312124 1.0312124 1.0548144 1.0548144 1.0548144 1.0548144 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.882136 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2188 0.4933 2.1661 0.0000 0.0000 0.0000 0.1113 0.3984 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3734 4.8487 -0.6582 0.0346 -0.5073 0.0152 -0.4781 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4615 0.3702 0.5041 0.4587 0.4390 2.1509 0.8196 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536797 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0596 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5553 0.1333 -0.5279 0.0271 -0.6707 0.0087 -0.7511 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: 0.0218 0.5149 4.4611 0.4909 0.0325 0.5722 0.0083 0.6017 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.149201 :SUM : SUM OF EIGENVALUES = -3.113300226 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97073974509 = 15.7703756519 sum_i Sigma_oo(i)*n(i)/2= 15.2493209264 *n/2= 17.2083822324 :EORB -0.531956957764 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698143236 Ry :2S 001: 2S -1588.898233052 Ry :2PP001: 2P* -1531.628502491 Ry :2P 001: 2P -1250.142087134 Ry :3S 001: 3S -400.293034344 Ry :3PP001: 3P* -374.363905881 Ry :3P 001: 3P -309.503054201 Ry :3DD001: 3D* -268.635667099 Ry :3D 001: 3D -255.485890467 Ry :4S 001: 4S -101.221975036 Ry :4PP001: 4P* -89.558553233 Ry :4P 001: 4P -72.649013444 Ry :4DD001: 4D* -54.130994207 Ry :4D 001: 4D -51.023296673 Ry :5S 001: 5S -21.667054543 Ry :5PP001: 5P* -17.147558936 Ry :5P 001: 5P -13.146303712 Ry :4FF001: 4F* -26.695657536 Ry :4F 001: 4F -25.886082991 Ry :5DD001: 5D* -6.543689985 Ry :5D 001: 5D -5.948820141 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368413548 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.606552 0.000000 7235096.708003 7238615.314555 :RTO002: 2 15.031568 0.000000 304.051903 319.083470 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1951394 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8768253 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367973 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14556 0.99865 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0399278 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8861410 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5369656 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0073046 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001430 :DIS : CHARGE DISTANCE ( 0.0073046 for atom 1 spin 1) 0.0025302 :BIG check (qbig,qrms,qtot) 0.243D-02 0.298D-02 0.253D-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 12.76247 DISTAN 0.252D-01 % :CHARG: CLM CHARGE TOTAL 14.60715 DISTAN 0.926D-02 % :REDuction and DMIX in Broyd: 1.0941 0.2000 :INFO : Dynamic rescale 0.193D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 101 :INFO : Bounds 0.495D-01 0.200D+00 0.321D+01 0.495D-01 :DIRM : MEMORY 8/8 RESCALE 1.930 RED 1.001 PRED 0.032 NEXT 0.031 :INFO : DMIXM and Projections 0.495D-01 0.312D-01 :DIRP : |BROYD|= 0.217D-03 |PRATT|= 0.170D-02 ANGLE= 21.9 DEGREES :DIRB : |BROYD|= 0.469D-03 |PRATT|= 0.354D-02 ANGLE= 59.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0399685 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8861125 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5369595 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13998782 ------- UO2.scf0 -------- --------- :ITE131:131. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14754E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75493E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336207E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336207E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6119148E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6119148E-02 :DEN : DENSITY INTEGRALS = -20903.05266364 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84843 -2.84843 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53363 -2.84843 -0.68520 v5,v5c,v5x -3.53363 -2.84843 -0.68520 :VZERY:v0,v0c,v0x -0.80622 0.00000 -0.80622 v5,v5c,v5x -0.80622 0.00000 -0.80622 :VZERX:v0,v0c,v0x -0.80622 0.00000 -0.80622 v5,v5c,v5x -0.80622 0.00000 -0.80622 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6010 E(BOTTOM)= -1.106 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3963381 -0.6074522 -0.5553117 -0.5553117 -0.5553117 :EIG00006: -0.5088490 0.3286204 0.3286204 0.3286204 0.5607224 :EIG00011: 0.5607224 0.5607224 0.8882663 0.8882663 0.8882663 :EIG00016: 0.9280282 0.9596487 0.9596487 0.9596487 1.0312253 :EIG00021: 1.0565068 1.0565068 1.5873098 1.5873098 1.5873098 :EIG00026: 1.7914617 1.7914617 1.7914617 2.1801417 2.5136709 :EIG00031: 2.5136709 2.5679851 2.5679851 2.5679851 3.0446311 :EIG00036: 3.0446311 3.0446311 3.1677761 3.1677761 3.1677761 :EIG00041: 3.2672268 3.5605402 3.5605402 3.6899047 3.6899047 :EIG00046: 3.6899047 3.7025999 3.7025999 3.7025999 3.7100060 :EIG00051: 3.7100060 3.8455560 4.0133452 4.0282127 4.0282127 :EIG00056: 4.0282127 4.0934674 4.0934674 4.0934674 4.2877019 :EIG00061: 4.2877019 4.2877019 4.4363445 4.4363445 4.4363445 :EIG00066: 4.7344691 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3963381 -2.3963381 -1.0694829 -1.0694829 -0.6074522 -0.6074522 -0.5088524 -0.5088524 -0.3983355 -0.3983355 -0.3983355 -0.3983355 0.3266574 0.3266574 0.3266574 0.3266574 0.3318040 0.3318040 0.5536918 0.5536918 0.5628182 0.5628182 0.5628182 0.5628182 0.8619253 0.8619253 0.8812582 0.8812582 0.8812582 0.8812582 0.9446943 0.9446943 0.9628052 0.9628052 0.9628052 0.9628052 0.9755216 0.9755216 1.0312253 1.0312253 1.0548207 1.0548207 1.0548207 1.0548207 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.882162 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2188 0.4933 2.1661 0.0000 0.0000 0.0000 0.1113 0.3984 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3734 4.8487 -0.6582 0.0346 -0.5073 0.0152 -0.4780 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4617 0.3702 0.5041 0.4587 0.4389 2.1510 0.8196 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536789 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0596 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5553 0.1333 -0.5279 0.0271 -0.6707 0.0087 -0.7511 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: 0.0218 0.5150 4.4611 0.4909 0.0325 0.5722 0.0083 0.6017 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.149208 :SUM : SUM OF EIGENVALUES = -3.113134407 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97073974509 = 15.7703756519 sum_i Sigma_oo(i)*n(i)/2= 15.2493209264 *n/2= 17.2083822324 :EORB -0.531956957764 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698164840 Ry :2S 001: 2S -1588.898251835 Ry :2PP001: 2P* -1531.628521952 Ry :2P 001: 2P -1250.142105947 Ry :3S 001: 3S -400.293048434 Ry :3PP001: 3P* -374.363920374 Ry :3P 001: 3P -309.503067936 Ry :3DD001: 3D* -268.635681727 Ry :3D 001: 3D -255.485904851 Ry :4S 001: 4S -101.221984218 Ry :4PP001: 4P* -89.558562488 Ry :4P 001: 4P -72.649022058 Ry :4DD001: 4D* -54.131002933 Ry :4D 001: 4D -51.023305217 Ry :5S 001: 5S -21.667060027 Ry :5PP001: 5P* -17.147564261 Ry :5P 001: 5P -13.146308543 Ry :4FF001: 4F* -26.695666203 Ry :4F 001: 4F -25.886091564 Ry :5DD001: 5D* -6.543694216 Ry :5D 001: 5D -5.948824185 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368401993 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.611288 0.000000 7235096.717187 7238615.328474 :RTO002: 2 15.031564 0.000000 304.051899 319.083463 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1951375 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8768513 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367885 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14557 0.99865 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0399685 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8861125 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5369595 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0072679 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001417 :DIS : CHARGE DISTANCE ( 0.0072679 for atom 1 spin 1) 0.0025171 :BIG check (qbig,qrms,qtot) 0.242D-02 0.297D-02 0.252D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.76278 DISTAN 0.250D-01 % :CHARG: CLM CHARGE TOTAL 14.60715 DISTAN 0.921D-02 % :REDuction and DMIX in Broyd: 1.0941 0.2000 :INFO : Dynamic rescale 0.192D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 102 :INFO : Bounds 0.498D-01 0.200D+00 0.330D+01 0.498D-01 :DIRM : MEMORY 8/8 RESCALE 1.924 RED 0.994 PRED 0.031 NEXT 0.030 :INFO : DMIXM and Projections 0.498D-01 0.303D-01 :DIRP : |BROYD|= 0.126D-02 |PRATT|= 0.169D-02 ANGLE= 171.5 DEGREES :DIRB : |BROYD|= 0.180D-02 |PRATT|= 0.353D-02 ANGLE= 151.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0396849 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8863098 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5370026 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13998852 ------- UO2.scf0 -------- --------- :ITE132:132. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14750E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75486E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336798E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336798E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6119413E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6119413E-02 :DEN : DENSITY INTEGRALS = -20903.05852795 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84824 -2.84824 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53345 -2.84824 -0.68521 v5,v5c,v5x -3.53345 -2.84824 -0.68521 :VZERY:v0,v0c,v0x -0.80620 0.00000 -0.80620 v5,v5c,v5x -0.80620 0.00000 -0.80620 :VZERX:v0,v0c,v0x -0.80620 0.00000 -0.80620 v5,v5c,v5x -0.80620 0.00000 -0.80620 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6010 E(BOTTOM)= -1.106 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3963180 -0.6074972 -0.5553118 -0.5553118 -0.5553118 :EIG00006: -0.5088947 0.3285763 0.3285763 0.3285763 0.5606876 :EIG00011: 0.5606876 0.5606876 0.8882960 0.8882960 0.8882960 :EIG00016: 0.9280592 0.9596667 0.9596667 0.9596667 1.0311648 :EIG00021: 1.0564749 1.0564749 1.5872829 1.5872829 1.5872829 :EIG00026: 1.7914139 1.7914139 1.7914139 2.1800778 2.5136332 :EIG00031: 2.5136332 2.5679376 2.5679376 2.5679376 3.0445976 :EIG00036: 3.0445976 3.0445976 3.1677411 3.1677411 3.1677411 :EIG00041: 3.2671890 3.5604955 3.5604955 3.6898654 3.6898654 :EIG00046: 3.6898654 3.7025585 3.7025585 3.7025585 3.7099512 :EIG00051: 3.7099512 3.8455179 4.0132834 4.0281500 4.0281500 :EIG00056: 4.0281500 4.0934162 4.0934162 4.0934162 4.2876622 :EIG00061: 4.2876622 4.2876622 4.4362958 4.4362958 4.4362958 :EIG00066: 4.7344299 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3963180 -2.3963180 -1.0694730 -1.0694730 -0.6074972 -0.6074972 -0.5088981 -0.5088981 -0.3983391 -0.3983391 -0.3983391 -0.3983391 0.3266134 0.3266134 0.3266134 0.3266134 0.3317597 0.3317597 0.5536548 0.5536548 0.5627850 0.5627850 0.5627850 0.5627850 0.8619562 0.8619562 0.8812858 0.8812858 0.8812858 0.8812858 0.9447244 0.9447244 0.9628245 0.9628245 0.9628245 0.9628245 0.9755397 0.9755397 1.0311648 1.0311648 1.0547889 1.0547889 1.0547889 1.0547889 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.881948 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2188 0.4933 2.1660 0.0000 0.0000 0.0000 0.1113 0.3984 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3734 4.8486 -0.6582 0.0346 -0.5073 0.0152 -0.4781 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4614 0.3702 0.5041 0.4586 0.4389 2.1508 0.8196 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536816 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0596 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5554 0.1333 -0.5279 0.0271 -0.6707 0.0087 -0.7511 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: 0.0218 0.5149 4.4611 0.4909 0.0325 0.5722 0.0083 0.6018 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.149098 :SUM : SUM OF EIGENVALUES = -3.113818124 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97073974509 = 15.7703756519 sum_i Sigma_oo(i)*n(i)/2= 15.2493209264 *n/2= 17.2083822324 :EORB -0.531956957764 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698063495 Ry :2S 001: 2S -1588.898151414 Ry :2PP001: 2P* -1531.628421315 Ry :2P 001: 2P -1250.142005535 Ry :3S 001: 3S -400.292951863 Ry :3PP001: 3P* -374.363823310 Ry :3P 001: 3P -309.502972045 Ry :3DD001: 3D* -268.635584475 Ry :3D 001: 3D -255.485807899 Ry :4S 001: 4S -101.221899028 Ry :4PP001: 4P* -89.558477167 Ry :4P 001: 4P -72.648938442 Ry :4DD001: 4D* -54.130919018 Ry :4D 001: 4D -51.023221767 Ry :5S 001: 5S -21.666986242 Ry :5PP001: 5P* -17.147491689 Ry :5P 001: 5P -13.146239646 Ry :4FF001: 4F* -26.695581836 Ry :4F 001: 4F -25.886007451 Ry :5DD001: 5D* -6.543630805 Ry :5D 001: 5D -5.948762463 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368439226 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.572068 0.000000 7235096.696560 7238615.268628 :RTO002: 2 15.031541 0.000000 304.051903 319.083444 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1951873 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8766373 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5368155 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14546 0.99865 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0396849 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8863098 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5370026 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0075832 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001564 :DIS : CHARGE DISTANCE ( 0.0075832 for atom 1 spin 1) 0.0026320 :BIG check (qbig,qrms,qtot) 0.253D-02 0.310D-02 0.263D-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 12.76106 DISTAN 0.262D-01 % :CHARG: CLM CHARGE TOTAL 14.60716 DISTAN 0.960D-02 % :REDuction and DMIX in Broyd: 1.0938 0.2000 :INFO : Dynamic rescale 0.192D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 103 :INFO : Bounds 0.477D-01 0.200D+00 0.340D+01 0.477D-01 :DIRM : MEMORY 8/8 RESCALE 1.919 RED 1.044 PRED 0.030 NEXT 0.029 :INFO : DMIXM and Projections 0.477D-01 0.294D-01 :DIRP : |BROYD|= 0.262D-03 |PRATT|= 0.170D-02 ANGLE= 162.7 DEGREES :DIRB : |BROYD|= 0.556D-03 |PRATT|= 0.353D-02 ANGLE= 124.7 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0396323 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8863486 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5370095 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.14005424 ------- UO2.scf0 -------- --------- :ITE133:133. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14749E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75485E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5337506E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5337506E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6119427E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6119427E-02 :DEN : DENSITY INTEGRALS = -20903.05934154 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84819 -2.84819 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53341 -2.84819 -0.68522 v5,v5c,v5x -3.53341 -2.84819 -0.68522 :VZERY:v0,v0c,v0x -0.80619 0.00000 -0.80619 v5,v5c,v5x -0.80619 0.00000 -0.80619 :VZERX:v0,v0c,v0x -0.80619 0.00000 -0.80619 v5,v5c,v5x -0.80619 0.00000 -0.80619 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6010 E(BOTTOM)= -1.106 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3963168 -0.6075088 -0.5553140 -0.5553140 -0.5553140 :EIG00006: -0.5089067 0.3285653 0.3285653 0.3285653 0.5606783 :EIG00011: 0.5606783 0.5606783 0.8882981 0.8882981 0.8882981 :EIG00016: 0.9280612 0.9596676 0.9596676 0.9596676 1.0311500 :EIG00021: 1.0564675 1.0564675 1.5872747 1.5872747 1.5872747 :EIG00026: 1.7914029 1.7914029 1.7914029 2.1800598 2.5136249 :EIG00031: 2.5136249 2.5679269 2.5679269 2.5679269 3.0445888 :EIG00036: 3.0445888 3.0445888 3.1677328 3.1677328 3.1677328 :EIG00041: 3.2671795 3.5604846 3.5604846 3.6898568 3.6898568 :EIG00046: 3.6898568 3.7025488 3.7025488 3.7025488 3.7099388 :EIG00051: 3.7099388 3.8455088 4.0132666 4.0281351 4.0281351 :EIG00056: 4.0281351 4.0934047 4.0934047 4.0934047 4.2876531 :EIG00061: 4.2876531 4.2876531 4.4362820 4.4362820 4.4362820 :EIG00066: 4.7344207 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3963168 -2.3963168 -1.0694735 -1.0694735 -0.6075088 -0.6075088 -0.5089100 -0.5089100 -0.3983419 -0.3983419 -0.3983419 -0.3983419 0.3266024 0.3266024 0.3266024 0.3266024 0.3317487 0.3317487 0.5536450 0.5536450 0.5627760 0.5627760 0.5627760 0.5627760 0.8619584 0.8619584 0.8812875 0.8812875 0.8812875 0.8812875 0.9447263 0.9447263 0.9628255 0.9628255 0.9628255 0.9628255 0.9755407 0.9755407 1.0311500 1.0311500 1.0547815 1.0547815 1.0547815 1.0547815 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.881926 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2188 0.4932 2.1659 0.0000 0.0000 0.0000 0.1113 0.3984 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3734 4.8486 -0.6582 0.0346 -0.5073 0.0152 -0.4781 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4614 0.3702 0.5041 0.4586 0.4389 2.1508 0.8196 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536823 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0596 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5554 0.1333 -0.5279 0.0271 -0.6707 0.0087 -0.7511 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: 0.0218 0.5149 4.4611 0.4909 0.0325 0.5722 0.0083 0.6018 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.149095 :SUM : SUM OF EIGENVALUES = -3.114006893 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97073974509 = 15.7703756519 sum_i Sigma_oo(i)*n(i)/2= 15.2493209264 *n/2= 17.2083822324 :EORB -0.531956957764 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698041828 Ry :2S 001: 2S -1588.898131573 Ry :2PP001: 2P* -1531.628401033 Ry :2P 001: 2P -1250.141985674 Ry :3S 001: 3S -400.292935238 Ry :3PP001: 3P* -374.363806397 Ry :3P 001: 3P -309.502955690 Ry :3DD001: 3D* -268.635567463 Ry :3D 001: 3D -255.485791061 Ry :4S 001: 4S -101.221886258 Ry :4PP001: 4P* -89.558464342 Ry :4P 001: 4P -72.648926131 Ry :4DD001: 4D* -54.130906616 Ry :4D 001: 4D -51.023209509 Ry :5S 001: 5S -21.666976553 Ry :5PP001: 5P* -17.147482191 Ry :5P 001: 5P -13.146230735 Ry :4FF001: 4F* -26.695569441 Ry :4F 001: 4F -25.885995132 Ry :5DD001: 5D* -6.543622712 Ry :5D 001: 5D -5.948754625 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368452247 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.565011 0.000000 7235096.689255 7238615.254266 :RTO002: 2 15.031544 0.000000 304.051905 319.083450 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1951926 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8766152 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5368225 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14545 0.99866 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0396323 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8863486 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5370095 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0076260 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001590 :DIS : CHARGE DISTANCE ( 0.0076260 for atom 1 spin 1) 0.0026480 :BIG check (qbig,qrms,qtot) 0.254D-02 0.311D-02 0.265D-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 12.76068 DISTAN 0.264D-01 % :CHARG: CLM CHARGE TOTAL 14.60716 DISTAN 0.966D-02 % :REDuction and DMIX in Broyd: 1.0938 0.2000 :INFO : Dynamic rescale 0.191D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 104 :INFO : Bounds 0.474D-01 0.200D+00 0.342D+01 0.474D-01 :DIRM : MEMORY 8/8 RESCALE 1.914 RED 1.006 PRED 0.029 NEXT 0.029 :INFO : DMIXM and Projections 0.474D-01 0.292D-01 :DIRP : |BROYD|= 0.103D-02 |PRATT|= 0.169D-02 ANGLE= 5.2 DEGREES :DIRB : |BROYD|= 0.161D-02 |PRATT|= 0.353D-02 ANGLE= 29.6 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0398691 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8861700 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5369804 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.14005416 ------- UO2.scf0 -------- --------- :ITE134:134. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14752E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75490E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336724E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336724E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6119217E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6119217E-02 :DEN : DENSITY INTEGRALS = -20903.05451514 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84835 -2.84835 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53357 -2.84835 -0.68522 v5,v5c,v5x -3.53357 -2.84835 -0.68522 :VZERY:v0,v0c,v0x -0.80622 0.00000 -0.80622 v5,v5c,v5x -0.80622 0.00000 -0.80622 :VZERX:v0,v0c,v0x -0.80622 0.00000 -0.80622 v5,v5c,v5x -0.80622 0.00000 -0.80622 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6010 E(BOTTOM)= -1.106 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3963398 -0.6074687 -0.5553187 -0.5553187 -0.5553187 :EIG00006: -0.5088656 0.3286040 0.3286040 0.3286040 0.5607081 :EIG00011: 0.5607081 0.5607081 0.8882670 0.8882670 0.8882670 :EIG00016: 0.9280292 0.9596470 0.9596470 0.9596470 1.0311973 :EIG00021: 1.0564922 1.0564922 1.5872966 1.5872966 1.5872966 :EIG00026: 1.7914409 1.7914409 1.7914409 2.1801050 2.5136557 :EIG00031: 2.5136557 2.5679675 2.5679675 2.5679675 3.0446157 :EIG00036: 3.0446157 3.0446157 3.1677614 3.1677614 3.1677614 :EIG00041: 3.2672120 3.5605185 3.5605185 3.6898889 3.6898889 :EIG00046: 3.6898889 3.7025840 3.7025840 3.7025840 3.7099864 :EIG00051: 3.7099864 3.8455390 4.0133097 4.0281855 4.0281855 :EIG00056: 4.0281855 4.0934472 4.0934472 4.0934472 4.2876860 :EIG00061: 4.2876860 4.2876860 4.4363157 4.4363157 4.4363157 :EIG00066: 4.7344537 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3963398 -2.3963398 -1.0694873 -1.0694873 -0.6074687 -0.6074687 -0.5088689 -0.5088689 -0.3983434 -0.3983434 -0.3983433 -0.3983433 0.3266409 0.3266409 0.3266409 0.3266409 0.3317875 0.3317875 0.5536771 0.5536771 0.5628043 0.5628043 0.5628043 0.5628043 0.8619263 0.8619263 0.8812584 0.8812584 0.8812584 0.8812584 0.9446951 0.9446951 0.9628038 0.9628038 0.9628038 0.9628038 0.9755199 0.9755199 1.0311973 1.0311973 1.0548061 1.0548061 1.0548061 1.0548061 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.882126 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2188 0.4933 2.1661 0.0000 0.0000 0.0000 0.1113 0.3984 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3734 4.8486 -0.6582 0.0346 -0.5073 0.0152 -0.4781 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4617 0.3702 0.5041 0.4587 0.4389 2.1509 0.8196 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536794 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0596 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5554 0.1333 -0.5279 0.0271 -0.6707 0.0087 -0.7511 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: 0.0218 0.5149 4.4611 0.4909 0.0325 0.5722 0.0083 0.6017 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.149205 :SUM : SUM OF EIGENVALUES = -3.113439894 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97073974509 = 15.7703756519 sum_i Sigma_oo(i)*n(i)/2= 15.2493209264 *n/2= 17.2083822324 :EORB -0.531956957764 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698104650 Ry :2S 001: 2S -1588.898199391 Ry :2PP001: 2P* -1531.628467658 Ry :2P 001: 2P -1250.142053426 Ry :3S 001: 3S -400.293008927 Ry :3PP001: 3P* -374.363879748 Ry :3P 001: 3P -309.503029437 Ry :3DD001: 3D* -268.635640728 Ry :3D 001: 3D -255.485864532 Ry :4S 001: 4S -101.221958858 Ry :4PP001: 4P* -89.558536922 Ry :4P 001: 4P -72.648998391 Ry :4DD001: 4D* -54.130978937 Ry :4D 001: 4D -51.023281761 Ry :5S 001: 5S -21.667045756 Ry :5PP001: 5P* -17.147550489 Ry :5P 001: 5P -13.146296301 Ry :4FF001: 4F* -26.695642327 Ry :4F 001: 4F -25.886067966 Ry :5DD001: 5D* -6.543683757 Ry :5D 001: 5D -5.948814273 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368420155 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.601208 0.000000 7235096.691276 7238615.292484 :RTO002: 2 15.031554 0.000000 304.051910 319.083464 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1951586 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8768159 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367944 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14556 0.99865 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0398691 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8861700 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5369804 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0073327 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001550 :DIS : CHARGE DISTANCE ( 0.0073327 for atom 1 spin 1) 0.0025476 :BIG check (qbig,qrms,qtot) 0.244D-02 0.299D-02 0.255D-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 12.76208 DISTAN 0.254D-01 % :CHARG: CLM CHARGE TOTAL 14.60716 DISTAN 0.929D-02 % :REDuction and DMIX in Broyd: 1.0940 0.2000 :INFO : Dynamic rescale 0.191D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 105 :INFO : Bounds 0.492D-01 0.200D+00 0.327D+01 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 1.908 RED 0.962 PRED 0.029 NEXT 0.031 :INFO : DMIXM and Projections 0.492D-01 0.306D-01 :DIRP : |BROYD|= 0.561D-02 |PRATT|= 0.169D-02 ANGLE= 4.7 DEGREES :DIRB : |BROYD|= 0.872D-02 |PRATT|= 0.353D-02 ANGLE= 24.9 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0411980 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8851763 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5368129 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13998240 ------- UO2.scf0 -------- --------- :ITE135:135. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14771E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75520E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5334890E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5334890E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6117851E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6117851E-02 :DEN : DENSITY INTEGRALS = -20903.02601389 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84919 -2.84919 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53446 -2.84919 -0.68527 v5,v5c,v5x -3.53446 -2.84919 -0.68527 :VZERY:v0,v0c,v0x -0.80633 0.00000 -0.80633 v5,v5c,v5x -0.80633 0.00000 -0.80633 :VZERX:v0,v0c,v0x -0.80633 0.00000 -0.80633 v5,v5c,v5x -0.80633 0.00000 -0.80633 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3964807 -0.6072606 -0.5553553 -0.5553553 -0.5553553 :EIG00006: -0.5086532 0.3288058 0.3288058 0.3288058 0.5608597 :EIG00011: 0.5608597 0.5608597 0.8880774 0.8880774 0.8880774 :EIG00016: 0.9278410 0.9595186 0.9595186 0.9595186 1.0314454 :EIG00021: 1.0566218 1.0566218 1.5874039 1.5874039 1.5874039 :EIG00026: 1.7916423 1.7916423 1.7916423 2.1803327 2.5138203 :EIG00031: 2.5138203 2.5681850 2.5681850 2.5681850 3.0447532 :EIG00036: 3.0447532 3.0447532 3.1679115 3.1679115 3.1679115 :EIG00041: 3.2673744 3.5606954 3.5606954 3.6900605 3.6900605 :EIG00046: 3.6900605 3.7027705 3.7027705 3.7027705 3.7102420 :EIG00051: 3.7102420 3.8456949 4.0135284 4.0284536 4.0284536 :EIG00056: 4.0284536 4.0936750 4.0936750 4.0936750 4.2878599 :EIG00061: 4.2878599 4.2878599 4.4364834 4.4364834 4.4364834 :EIG00066: 4.7346285 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3964807 -2.3964807 -1.0695760 -1.0695760 -0.6072606 -0.6072606 -0.5086566 -0.5086566 -0.3983620 -0.3983620 -0.3983620 -0.3983620 0.3268421 0.3268421 0.3268421 0.3268421 0.3319905 0.3319905 0.5538409 0.5538409 0.5629474 0.5629474 0.5629474 0.5629474 0.8617321 0.8617321 0.8810798 0.8810798 0.8810798 0.8810798 0.9445102 0.9445102 0.9626686 0.9626686 0.9626686 0.9626686 0.9753909 0.9753909 1.0314454 1.0314454 1.0549352 1.0549352 1.0549352 1.0549352 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.883375 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2190 0.4934 2.1670 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3736 4.8490 -0.6582 0.0346 -0.5071 0.0152 -0.4779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4617 0.3700 0.5043 0.4588 0.4391 2.1519 0.8194 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536638 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5943 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5551 0.1332 -0.5280 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5151 4.4610 0.4911 0.0325 0.5722 0.0083 0.6018 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.149911 :SUM : SUM OF EIGENVALUES = -3.110562197 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97073974509 = 15.7703756519 sum_i Sigma_oo(i)*n(i)/2= 15.2493209264 *n/2= 17.2083822324 :EORB -0.531956957764 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698461736 Ry :2S 001: 2S -1588.898586692 Ry :2PP001: 2P* -1531.628847734 Ry :2P 001: 2P -1250.142440332 Ry :3S 001: 3S -400.293432404 Ry :3PP001: 3P* -374.364301087 Ry :3P 001: 3P -309.503453396 Ry :3DD001: 3D* -268.636061501 Ry :3D 001: 3D -255.486286611 Ry :4S 001: 4S -101.222378179 Ry :4PP001: 4P* -89.558956096 Ry :4P 001: 4P -72.649416085 Ry :4DD001: 4D* -54.131396949 Ry :4D 001: 4D -51.023699486 Ry :5S 001: 5S -21.667448757 Ry :5PP001: 5P* -17.147948421 Ry :5P 001: 5P -13.146678911 Ry :4FF001: 4F* -26.696063701 Ry :4F 001: 4F -25.886489092 Ry :5DD001: 5D* -6.544040693 Ry :5D 001: 5D -5.949163273 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368275732 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.805724 0.000000 7235096.694626 7238615.500350 :RTO002: 2 15.031657 0.000000 304.051954 319.083611 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1949293 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8780659 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366377 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14627 0.99865 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0411980 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8851763 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5368129 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0055770 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001424 :DIS : CHARGE DISTANCE ( 0.0055770 for atom 1 spin 1) 0.0019539 :BIG check (qbig,qrms,qtot) 0.186D-02 0.228D-02 0.195D-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 12.76969 DISTAN 0.195D-01 % :CHARG: CLM CHARGE TOTAL 14.60714 DISTAN 0.709D-02 % :REDuction and DMIX in Broyd: 1.0955 0.2000 :INFO : Dynamic rescale 0.187D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 106 :INFO : Bounds 0.644D-01 0.200D+00 0.165D+01 0.644D-01 :DIRM : MEMORY 8/8 RESCALE 1.872 RED 0.765 PRED 0.031 NEXT 0.061 :INFO : DMIXM and Projections 0.644D-01 0.607D-01 :DIRP : |BROYD|= 0.179D-01 |PRATT|= 0.167D-02 ANGLE= 4.6 DEGREES :DIRB : |BROYD|= 0.279D-01 |PRATT|= 0.351D-02 ANGLE= 24.6 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0455128 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8819583 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5362645 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13950081 ------- UO2.scf0 -------- --------- :ITE136:136. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14831E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75617E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5329192E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5329192E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6113426E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6113426E-02 :DEN : DENSITY INTEGRALS = -20902.93333411 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85188 -2.85188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53731 -2.85188 -0.68543 v5,v5c,v5x -3.53731 -2.85188 -0.68543 :VZERY:v0,v0c,v0x -0.80672 0.00000 -0.80672 v5,v5c,v5x -0.80672 0.00000 -0.80672 :VZERX:v0,v0c,v0x -0.80672 0.00000 -0.80672 v5,v5c,v5x -0.80672 0.00000 -0.80672 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3969378 -0.6065878 -0.5554740 -0.5554740 -0.5554740 :EIG00006: -0.5079669 0.3294597 0.3294597 0.3294597 0.5613490 :EIG00011: 0.5613490 0.5613490 0.8874619 0.8874619 0.8874619 :EIG00016: 0.9272273 0.9591013 0.9591013 0.9591013 1.0322460 :EIG00021: 1.0570429 1.0570429 1.5877507 1.5877507 1.5877507 :EIG00026: 1.7922949 1.7922949 1.7922949 2.1810631 2.5143552 :EIG00031: 2.5143552 2.5688913 2.5688913 2.5688913 3.0451991 :EIG00036: 3.0451991 3.0451991 3.1683997 3.1683997 3.1683997 :EIG00041: 3.2679229 3.5612682 3.5612682 3.6906186 3.6906186 :EIG00046: 3.6906186 3.7033761 3.7033761 3.7033761 3.7110707 :EIG00051: 3.7110707 3.8462106 4.0142320 4.0293202 4.0293202 :EIG00056: 4.0293202 4.0944142 4.0944142 4.0944142 4.2884258 :EIG00061: 4.2884258 4.2884258 4.4370220 4.4370220 4.4370220 :EIG00066: 4.7351975 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3969378 -2.3969378 -1.0698636 -1.0698636 -0.6065878 -0.6065878 -0.5079702 -0.5079702 -0.3984223 -0.3984223 -0.3984223 -0.3984223 0.3274937 0.3274937 0.3274937 0.3274937 0.3326478 0.3326478 0.5543702 0.5543702 0.5634092 0.5634092 0.5634092 0.5634092 0.8611008 0.8611008 0.8804999 0.8804999 0.8804999 0.8804999 0.9439076 0.9439076 0.9622295 0.9622295 0.9622295 0.9622295 0.9749716 0.9749716 1.0322460 1.0322460 1.0553548 1.0553548 1.0553548 1.0553548 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.887374 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2195 0.4937 2.1701 0.0000 0.0000 0.0000 0.1114 0.3988 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9246 -2.3741 4.8500 -0.6583 0.0346 -0.5065 0.0152 -0.4773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4622 0.3695 0.5049 0.4591 0.4397 2.1549 0.8190 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536150 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5938 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5545 0.1330 -0.5280 0.0270 -0.6708 0.0087 -0.7512 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: 0.0218 0.5156 4.4608 0.4917 0.0325 0.5724 0.0083 0.6021 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.152210 :SUM : SUM OF EIGENVALUES = -3.101257019 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97073974509 = 15.7703756519 sum_i Sigma_oo(i)*n(i)/2= 15.2493209264 *n/2= 17.2083822324 :EORB -0.531956957764 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699608738 Ry :2S 001: 2S -1588.899837206 Ry :2PP001: 2P* -1531.630073498 Ry :2P 001: 2P -1250.143689491 Ry :3S 001: 3S -400.294807823 Ry :3PP001: 3P* -374.365669004 Ry :3P 001: 3P -309.504830735 Ry :3DD001: 3D* -268.637427417 Ry :3D 001: 3D -255.487657099 Ry :4S 001: 4S -101.223743431 Ry :4PP001: 4P* -89.560320792 Ry :4P 001: 4P -72.650776113 Ry :4DD001: 4D* -54.132757953 Ry :4D 001: 4D -51.025059601 Ry :5S 001: 5S -21.668760494 Ry :5PP001: 5P* -17.149243488 Ry :5P 001: 5P -13.147923673 Ry :4FF001: 4F* -26.697435990 Ry :4F 001: 4F -25.887860600 Ry :5DD001: 5D* -6.545201443 Ry :5D 001: 5D -5.950298075 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367812776 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.469245 0.000000 7235096.700412 7238616.169656 :RTO002: 2 15.032043 0.000000 304.052094 319.084137 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1942040 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8820690 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5361504 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14857 0.99863 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0455128 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8819583 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5362645 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002198 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000915 :DIS : CHARGE DISTANCE ( 0.0002198 for atom 1 spin 1) 0.0001343 :BIG check (qbig,qrms,qtot) 0.733D-04 0.104D-03 0.134D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.79435 DISTAN 0.821D-03 % :CHARG: CLM CHARGE TOTAL 14.60707 DISTAN 0.417D-03 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.190D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 107 :INFO : Bounds 0.129D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 1.902 RED 0.055 PRED 0.061 NEXT 0.991 :INFO : DMIXM and Projections 0.101D+00 0.991D+00 :DIRP : |BROYD|= 0.184D-03 |PRATT|= 0.112D-03 ANGLE= 20.9 DEGREES :DIRB : |BROYD|= 0.361D-03 |PRATT|= 0.306D-03 ANGLE= 25.6 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0455453 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8819567 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5362490 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13794483 ------- UO2.scf0 -------- --------- :ITE137:137. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14831E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75617E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5329872E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5329872E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6113432E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6113432E-02 :DEN : DENSITY INTEGRALS = -20902.93209211 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85188 -2.85188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53731 -2.85188 -0.68544 v5,v5c,v5x -3.53731 -2.85188 -0.68544 :VZERY:v0,v0c,v0x -0.80672 0.00000 -0.80672 v5,v5c,v5x -0.80672 0.00000 -0.80672 :VZERX:v0,v0c,v0x -0.80672 0.00000 -0.80672 v5,v5c,v5x -0.80672 0.00000 -0.80672 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3969357 -0.6065894 -0.5554709 -0.5554709 -0.5554709 :EIG00006: -0.5079691 0.3294598 0.3294598 0.3294598 0.5613481 :EIG00011: 0.5613481 0.5613481 0.8874624 0.8874624 0.8874624 :EIG00016: 0.9272295 0.9591008 0.9591008 0.9591008 1.0322479 :EIG00021: 1.0570469 1.0570469 1.5877512 1.5877512 1.5877512 :EIG00026: 1.7922979 1.7922979 1.7922979 2.1810639 2.5143586 :EIG00031: 2.5143586 2.5688945 2.5688945 2.5688945 3.0452011 :EIG00036: 3.0452011 3.0452011 3.1684032 3.1684032 3.1684032 :EIG00041: 3.2679245 3.5612719 3.5612719 3.6906230 3.6906230 :EIG00046: 3.6906230 3.7033788 3.7033788 3.7033788 3.7110730 :EIG00051: 3.7110730 3.8462140 4.0142347 4.0293231 4.0293231 :EIG00056: 4.0293231 4.0944182 4.0944182 4.0944182 4.2884294 :EIG00061: 4.2884294 4.2884294 4.4370242 4.4370242 4.4370242 :EIG00066: 4.7352016 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3969357 -2.3969357 -1.0698609 -1.0698609 -0.6065894 -0.6065894 -0.5079725 -0.5079725 -0.3984191 -0.3984191 -0.3984191 -0.3984191 0.3274938 0.3274938 0.3274938 0.3274938 0.3326478 0.3326478 0.5543691 0.5543691 0.5634083 0.5634083 0.5634083 0.5634083 0.8611016 0.8611016 0.8805002 0.8805002 0.8805002 0.8805002 0.9439095 0.9439095 0.9622292 0.9622292 0.9622292 0.9622292 0.9749713 0.9749713 1.0322479 1.0322479 1.0553587 1.0553587 1.0553587 1.0553587 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.905327 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2195 0.4938 2.1880 0.0000 0.0000 0.0000 0.1114 0.3988 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9246 -2.3741 4.8500 -0.6583 0.0346 -0.5065 0.0152 -0.4773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4623 0.3695 0.5049 0.4591 0.4394 2.1728 0.8191 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536419 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5940 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5545 0.1330 -0.5280 0.0270 -0.6708 0.0087 -0.7511 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: 0.0218 0.5151 4.4610 0.4918 0.0325 0.5729 0.0083 0.6027 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.172124 :SUM : SUM OF EIGENVALUES = -3.084047429 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97709518407 = 15.7738263786 sum_i Sigma_oo(i)*n(i)/2= 15.258290576 *n/2= 17.2246620542 :EORB -0.532686386511 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699636706 Ry :2S 001: 2S -1588.899864006 Ry :2PP001: 2P* -1531.630100585 Ry :2P 001: 2P -1250.143716288 Ry :3S 001: 3S -400.294831151 Ry :3PP001: 3P* -374.365692707 Ry :3P 001: 3P -309.504853592 Ry :3DD001: 3D* -268.637451268 Ry :3D 001: 3D -255.487680716 Ry :4S 001: 4S -101.223758581 Ry :4PP001: 4P* -89.560336034 Ry :4P 001: 4P -72.650789968 Ry :4DD001: 4D* -54.132772023 Ry :4D 001: 4D -51.025073284 Ry :5S 001: 5S -21.668766964 Ry :5PP001: 5P* -17.149249516 Ry :5P 001: 5P -13.147928431 Ry :4FF001: 4F* -26.697450324 Ry :4F 001: 4F -25.887874736 Ry :5DD001: 5D* -6.545204907 Ry :5D 001: 5D -5.950301161 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367819502 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.483015 0.000000 7235096.714393 7238616.197408 :RTO002: 2 15.032231 0.000000 304.052086 319.084318 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1956272 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.9000220 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364194 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16849 0.99844 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0455453 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8819567 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5362490 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0141412 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001468 :DIS : CHARGE DISTANCE ( 0.0141412 for atom 1 spin 1) 0.0048116 :BIG check (qbig,qrms,qtot) 0.471D-02 0.577D-02 0.481D-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 12.79451 DISTAN 0.473D-01 % :CHARG: CLM CHARGE TOTAL 14.60707 DISTAN 0.175D-01 % :REDuction and DMIX in Broyd: 1.0885 0.2000 :INFO : Dynamic rescale 0.190D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 108 :INFO : Bounds 0.504D-01 0.200D+00 0.404D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 1.903 RED 44.394 PRED 0.991 NEXT 0.025 :INFO : DMIXM and Projections 0.504D-01 0.248D-01 :DIRP : |BROYD|= 0.617D-02 |PRATT|= 0.322D-02 ANGLE= 4.2 DEGREES :DIRB : |BROYD|= 0.949D-02 |PRATT|= 0.679D-02 ANGLE= 25.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0440817 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8830397 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364393 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12147314 ------- UO2.scf0 -------- --------- :ITE138:138. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14811E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75585E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5331412E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5331412E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6114920E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6114920E-02 :DEN : DENSITY INTEGRALS = -20902.96382396 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85097 -2.85097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53635 -2.85097 -0.68538 v5,v5c,v5x -3.53635 -2.85097 -0.68538 :VZERY:v0,v0c,v0x -0.80659 0.00000 -0.80659 v5,v5c,v5x -0.80659 0.00000 -0.80659 :VZERX:v0,v0c,v0x -0.80659 0.00000 -0.80659 v5,v5c,v5x -0.80659 0.00000 -0.80659 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3967822 -0.6068143 -0.5554316 -0.5554316 -0.5554316 :EIG00006: -0.5081982 0.3292406 0.3292406 0.3292406 0.5611847 :EIG00011: 0.5611847 0.5611847 0.8876701 0.8876701 0.8876701 :EIG00016: 0.9274362 0.9592419 0.9592419 0.9592419 1.0319787 :EIG00021: 1.0569040 1.0569040 1.5876352 1.5876352 1.5876352 :EIG00026: 1.7920777 1.7920777 1.7920777 2.1808193 2.5141777 :EIG00031: 2.5141777 2.5686562 2.5686562 2.5686562 3.0450510 :EIG00036: 3.0450510 3.0450510 3.1682381 3.1682381 3.1682381 :EIG00041: 3.2677400 3.5610784 3.5610784 3.6904339 3.6904339 :EIG00046: 3.6904339 3.7031746 3.7031746 3.7031746 3.7107939 :EIG00051: 3.7107939 3.8460397 4.0139982 4.0290313 4.0290313 :EIG00056: 4.0290313 4.0941685 4.0941685 4.0941685 4.2882381 :EIG00061: 4.2882381 4.2882381 4.4368432 4.4368432 4.4368432 :EIG00066: 4.7350091 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3967822 -2.3967822 -1.0697646 -1.0697646 -0.6068143 -0.6068143 -0.5082016 -0.5082016 -0.3983994 -0.3983994 -0.3983994 -0.3983994 0.3272754 0.3272754 0.3272754 0.3272754 0.3324275 0.3324275 0.5541924 0.5541924 0.5632542 0.5632542 0.5632542 0.5632542 0.8613145 0.8613145 0.8806959 0.8806959 0.8806959 0.8806959 0.9441125 0.9441125 0.9623775 0.9623775 0.9623775 0.9623775 0.9751130 0.9751130 1.0319787 1.0319787 1.0552164 1.0552164 1.0552164 1.0552164 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.903971 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2193 0.4936 2.1870 0.0000 0.0000 0.0000 0.1114 0.3987 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3739 4.8496 -0.6583 0.0346 -0.5067 0.0152 -0.4775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4622 0.3697 0.5047 0.4590 0.4392 2.1718 0.8193 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536579 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5941 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8374 -0.5547 0.1331 -0.5280 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5149 4.4610 0.4916 0.0326 0.5728 0.0083 0.6026 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.171347 :SUM : SUM OF EIGENVALUES = -3.087160540 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97709518407 = 15.7738263786 sum_i Sigma_oo(i)*n(i)/2= 15.258290576 *n/2= 17.2246620542 :EORB -0.532686386511 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699239823 Ry :2S 001: 2S -1588.899432560 Ry :2PP001: 2P* -1531.629677396 Ry :2P 001: 2P -1250.143285300 Ry :3S 001: 3S -400.294358815 Ry :3PP001: 3P* -374.365222762 Ry :3P 001: 3P -309.504380787 Ry :3DD001: 3D* -268.636981942 Ry :3D 001: 3D -255.487209934 Ry :4S 001: 4S -101.223292837 Ry :4PP001: 4P* -89.559870442 Ry :4P 001: 4P -72.650326489 Ry :4DD001: 4D* -54.132308130 Ry :4D 001: 4D -51.024609840 Ry :5S 001: 5S -21.668322527 Ry :5PP001: 5P* -17.148810855 Ry :5P 001: 5P -13.147507176 Ry :4FF001: 4F* -26.696982509 Ry :4F 001: 4F -25.887407261 Ry :5DD001: 5D* -6.544812413 Ry :5D 001: 5D -5.949917542 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367970596 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.259479 0.000000 7235096.707399 7238615.966878 :RTO002: 2 15.032090 0.000000 304.052040 319.084130 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1958856 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8986650 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5365794 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16771 0.99845 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0440817 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8830397 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364393 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0122283 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001248 :DIS : CHARGE DISTANCE ( 0.0122283 for atom 1 spin 1) 0.0041593 :BIG check (qbig,qrms,qtot) 0.408D-02 0.499D-02 0.416D-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 12.78617 DISTAN 0.409D-01 % :CHARG: CLM CHARGE TOTAL 14.60709 DISTAN 0.151D-01 % :REDuction and DMIX in Broyd: 1.0901 0.2000 :INFO : Dynamic rescale 0.190D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 109 :INFO : Bounds 0.584D-01 0.200D+00 0.443D+01 0.584D-01 :DIRM : MEMORY 8/8 RESCALE 1.904 RED 0.863 PRED 0.025 NEXT 0.023 :INFO : DMIXM and Projections 0.584D-01 0.226D-01 :DIRP : |BROYD|= 0.712D-02 |PRATT|= 0.322D-02 ANGLE= 175.7 DEGREES :DIRB : |BROYD|= 0.109D-01 |PRATT|= 0.679D-02 ANGLE= 154.2 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0457676 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8818047 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5362139 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12199529 ------- UO2.scf0 -------- --------- :ITE139:139. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14834E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75622E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5330219E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5330219E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6113233E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6113233E-02 :DEN : DENSITY INTEGRALS = -20902.92690000 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85200 -2.85200 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53745 -2.85200 -0.68545 v5,v5c,v5x -3.53745 -2.85200 -0.68545 :VZERY:v0,v0c,v0x -0.80674 0.00000 -0.80674 v5,v5c,v5x -0.80674 0.00000 -0.80674 :VZERX:v0,v0c,v0x -0.80674 0.00000 -0.80674 v5,v5c,v5x -0.80674 0.00000 -0.80674 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3969562 -0.6065596 -0.5554749 -0.5554749 -0.5554749 :EIG00006: -0.5079392 0.3294898 0.3294898 0.3294898 0.5613699 :EIG00011: 0.5613699 0.5613699 0.8874332 0.8874332 0.8874332 :EIG00016: 0.9272004 0.9590811 0.9590811 0.9590811 1.0322862 :EIG00021: 1.0570690 1.0570690 1.5877670 1.5877670 1.5877670 :EIG00026: 1.7923303 1.7923303 1.7923303 2.1810977 2.5143857 :EIG00031: 2.5143857 2.5689292 2.5689292 2.5689292 3.0452227 :EIG00036: 3.0452227 3.0452227 3.1684280 3.1684280 3.1684280 :EIG00041: 3.2679506 3.5613009 3.5613009 3.6906517 3.6906517 :EIG00046: 3.6906517 3.7034085 3.7034085 3.7034085 3.7111128 :EIG00051: 3.7111128 3.8462400 4.0142686 4.0293651 4.0293651 :EIG00056: 4.0293651 4.0944549 4.0944549 4.0944549 4.2884580 :EIG00061: 4.2884580 4.2884580 4.4370502 4.4370502 4.4370502 :EIG00066: 4.7352304 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3969562 -2.3969562 -1.0698731 -1.0698731 -0.6065596 -0.6065596 -0.5079426 -0.5079426 -0.3984203 -0.3984203 -0.3984203 -0.3984203 0.3275238 0.3275238 0.3275238 0.3275238 0.3326780 0.3326780 0.5543927 0.5543927 0.5634290 0.5634290 0.5634290 0.5634290 0.8610716 0.8610716 0.8804726 0.8804726 0.8804726 0.8804726 0.9438809 0.9438809 0.9622084 0.9622084 0.9622084 0.9622084 0.9749517 0.9749517 1.0322862 1.0322862 1.0553808 1.0553808 1.0553808 1.0553808 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.905515 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2195 0.4938 2.1882 0.0000 0.0000 0.0000 0.1114 0.3988 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9246 -2.3741 4.8500 -0.6583 0.0346 -0.5065 0.0152 -0.4773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4623 0.3695 0.5049 0.4591 0.4395 2.1730 0.8191 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536409 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5940 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5544 0.1330 -0.5280 0.0270 -0.6708 0.0087 -0.7511 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: 0.0218 0.5150 4.4610 0.4918 0.0325 0.5729 0.0083 0.6027 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.172234 :SUM : SUM OF EIGENVALUES = -3.083615963 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97709518407 = 15.7738263786 sum_i Sigma_oo(i)*n(i)/2= 15.258290576 *n/2= 17.2246620542 :EORB -0.532686386511 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699709316 Ry :2S 001: 2S -1588.899940675 Ry :2PP001: 2P* -1531.630176295 Ry :2P 001: 2P -1250.143792894 Ry :3S 001: 3S -400.294911247 Ry :3PP001: 3P* -374.365772713 Ry :3P 001: 3P -309.504933448 Ry :3DD001: 3D* -268.637531284 Ry :3D 001: 3D -255.487760783 Ry :4S 001: 4S -101.223832523 Ry :4PP001: 4P* -89.560410014 Ry :4P 001: 4P -72.650862782 Ry :4DD001: 4D* -54.132845036 Ry :4D 001: 4D -51.025145991 Ry :5S 001: 5S -21.668832713 Ry :5PP001: 5P* -17.149314214 Ry :5P 001: 5P -13.147989994 Ry :4FF001: 4F* -26.697524056 Ry :4F 001: 4F -25.887948296 Ry :5DD001: 5D* -6.545261746 Ry :5D 001: 5D -5.950356554 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367803669 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.515036 0.000000 7235096.723768 7238616.238804 :RTO002: 2 15.032274 0.000000 304.052090 319.084365 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1955708 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.9002101 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364089 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16860 0.99844 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0457676 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8818047 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5362139 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0144099 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001613 :DIS : CHARGE DISTANCE ( 0.0144099 for atom 1 spin 1) 0.0049109 :BIG check (qbig,qrms,qtot) 0.480D-02 0.588D-02 0.491D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.79576 DISTAN 0.482D-01 % :CHARG: CLM CHARGE TOTAL 14.60707 DISTAN 0.179D-01 % :REDuction and DMIX in Broyd: 1.0883 0.2000 :INFO : Dynamic rescale 0.190D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 110 :INFO : Bounds 0.495D-01 0.200D+00 0.662D+01 0.495D-01 :DIRM : MEMORY 8/8 RESCALE 1.904 RED 1.181 PRED 0.023 NEXT 0.015 :INFO : DMIXM and Projections 0.495D-01 0.151D-01 :DIRP : |BROYD|= 0.409D-02 |PRATT|= 0.322D-02 ANGLE= 174.8 DEGREES :DIRB : |BROYD|= 0.598D-02 |PRATT|= 0.679D-02 ANGLE= 154.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0467231 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8811459 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5360655 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12139585 ------- UO2.scf0 -------- --------- :ITE140:140. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14848E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75642E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5331818E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5331818E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6112392E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6112392E-02 :DEN : DENSITY INTEGRALS = -20902.90457497 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85251 -2.85251 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53802 -2.85251 -0.68551 v5,v5c,v5x -3.53802 -2.85251 -0.68551 :VZERY:v0,v0c,v0x -0.80683 0.00000 -0.80683 v5,v5c,v5x -0.80683 0.00000 -0.80683 :VZERX:v0,v0c,v0x -0.80683 0.00000 -0.80683 v5,v5c,v5x -0.80683 0.00000 -0.80683 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4440 E(BOTTOM)= -2.960 E(TOP)= -1.928 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3970455 -0.6064287 -0.5554930 -0.5554930 -0.5554930 :EIG00006: -0.5078076 0.3296209 0.3296209 0.3296209 0.5614660 :EIG00011: 0.5614660 0.5614660 0.8873062 0.8873062 0.8873062 :EIG00016: 0.9270732 0.9589959 0.9589959 0.9589959 1.0324516 :EIG00021: 1.0571645 1.0571645 1.5878360 1.5878360 1.5878360 :EIG00026: 1.7924704 1.7924704 1.7924704 2.1812431 2.5145030 :EIG00031: 2.5145030 2.5690796 2.5690796 2.5690796 3.0453165 :EIG00036: 3.0453165 3.0453165 3.1685352 3.1685352 3.1685352 :EIG00041: 3.2680642 3.5614257 3.5614257 3.6907757 3.6907757 :EIG00046: 3.6907757 3.7035369 3.7035369 3.7035369 3.7112852 :EIG00051: 3.7112852 3.8463530 4.0144142 4.0295465 4.0295465 :EIG00056: 4.0295465 4.0946137 4.0946137 4.0946137 4.2885814 :EIG00061: 4.2885814 4.2885814 4.4371623 4.4371623 4.4371623 :EIG00066: 4.7353546 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3970455 -2.3970455 -1.0699264 -1.0699264 -0.6064287 -0.6064287 -0.5078110 -0.5078110 -0.3984263 -0.3984263 -0.3984263 -0.3984263 0.3276545 0.3276545 0.3276545 0.3276545 0.3328097 0.3328097 0.5544962 0.5544962 0.5635198 0.5635198 0.5635198 0.5635198 0.8609411 0.8609411 0.8803528 0.8803528 0.8803528 0.8803528 0.9437563 0.9437563 0.9621185 0.9621185 0.9621185 0.9621185 0.9748668 0.9748668 1.0324516 1.0324516 1.0554759 1.0554759 1.0554759 1.0554759 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.906315 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9885 5.2196 0.4938 2.1888 0.0000 0.0000 0.0000 0.1114 0.3988 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9246 -2.3742 4.8502 -0.6583 0.0346 -0.5064 0.0152 -0.4771 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4624 0.3694 0.5050 0.4592 0.4396 2.1736 0.8190 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536338 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5939 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5543 0.1330 -0.5281 0.0270 -0.6708 0.0087 -0.7511 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: 0.0218 0.5152 4.4610 0.4919 0.0325 0.5729 0.0083 0.6027 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.172699 :SUM : SUM OF EIGENVALUES = -3.081762025 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97709518407 = 15.7738263786 sum_i Sigma_oo(i)*n(i)/2= 15.258290576 *n/2= 17.2246620542 :EORB -0.532686386511 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.700020281 Ry :2S 001: 2S -1588.900269569 Ry :2PP001: 2P* -1531.630500953 Ry :2P 001: 2P -1250.144121512 Ry :3S 001: 3S -400.295255652 Ry :3PP001: 3P* -374.366116671 Ry :3P 001: 3P -309.505276881 Ry :3DD001: 3D* -268.637875267 Ry :3D 001: 3D -255.488105021 Ry :4S 001: 4S -101.224151259 Ry :4PP001: 4P* -89.560728905 Ry :4P 001: 4P -72.651176783 Ry :4DD001: 4D* -54.133159872 Ry :4D 001: 4D -51.025459552 Ry :5S 001: 5S -21.669117044 Ry :5PP001: 5P* -17.149594046 Ry :5P 001: 5P -13.148256413 Ry :4FF001: 4F* -26.697842001 Ry :4F 001: 4F -25.888265522 Ry :5DD001: 5D* -6.545507875 Ry :5D 001: 5D -5.950596468 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367729806 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.634703 0.000000 7235096.762434 7238616.397137 :RTO002: 2 15.032438 0.000000 304.052104 319.084542 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1953776 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.9010112 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5363375 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16906 0.99844 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0467231 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8811459 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5360655 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0155528 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002146 :DIS : CHARGE DISTANCE ( 0.0155528 for atom 1 spin 1) 0.0053273 :BIG check (qbig,qrms,qtot) 0.518D-02 0.635D-02 0.533D-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 12.80116 DISTAN 0.524D-01 % :CHARG: CLM CHARGE TOTAL 14.60705 DISTAN 0.193D-01 % :REDuction and DMIX in Broyd: 1.0874 0.2000 :INFO : Dynamic rescale 0.190D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 111 :INFO : Bounds 0.457D-01 0.200D+00 0.650D+01 0.457D-01 :DIRM : MEMORY 8/8 RESCALE 1.904 RED 1.082 PRED 0.015 NEXT 0.015 :INFO : DMIXM and Projections 0.457D-01 0.154D-01 :DIRP : |BROYD|= 0.181D-02 |PRATT|= 0.323D-02 ANGLE= 4.4 DEGREES :DIRB : |BROYD|= 0.279D-02 |PRATT|= 0.679D-02 ANGLE= 26.9 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0462950 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8814590 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5361230 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12109221 ------- UO2.scf0 -------- --------- :ITE141:141. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14842E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75633E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5332430E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5332430E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6112827E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6112827E-02 :DEN : DENSITY INTEGRALS = -20902.91378866 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85225 -2.85225 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53774 -2.85225 -0.68550 v5,v5c,v5x -3.53774 -2.85225 -0.68550 :VZERY:v0,v0c,v0x -0.80679 0.00000 -0.80679 v5,v5c,v5x -0.80679 0.00000 -0.80679 :VZERX:v0,v0c,v0x -0.80679 0.00000 -0.80679 v5,v5c,v5x -0.80679 0.00000 -0.80679 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3970025 -0.6064938 -0.5554830 -0.5554830 -0.5554830 :EIG00006: -0.5078737 0.3295573 0.3295573 0.3295573 0.5614186 :EIG00011: 0.5614186 0.5614186 0.8873647 0.8873647 0.8873647 :EIG00016: 0.9271311 0.9590359 0.9590359 0.9590359 1.0323721 :EIG00021: 1.0571223 1.0571223 1.5878018 1.5878018 1.5878018 :EIG00026: 1.7924056 1.7924056 1.7924056 2.1811691 2.5144500 :EIG00031: 2.5144500 2.5690100 2.5690100 2.5690100 3.0452722 :EIG00036: 3.0452722 3.0452722 3.1684866 3.1684866 3.1684866 :EIG00041: 3.2680104 3.5613681 3.5613681 3.6907202 3.6907202 :EIG00046: 3.6907202 3.7034771 3.7034771 3.7034771 3.7112039 :EIG00051: 3.7112039 3.8463009 4.0143426 4.0294606 4.0294606 :EIG00056: 4.0294606 4.0945404 4.0945404 4.0945404 4.2885251 :EIG00061: 4.2885251 4.2885251 4.4371074 4.4371074 4.4371074 :EIG00066: 4.7352981 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3970025 -2.3970025 -1.0699000 -1.0699000 -0.6064938 -0.6064938 -0.5078771 -0.5078771 -0.3984220 -0.3984220 -0.3984220 -0.3984220 0.3275911 0.3275911 0.3275911 0.3275911 0.3327457 0.3327457 0.5544450 0.5544450 0.5634751 0.5634751 0.5634751 0.5634751 0.8610010 0.8610010 0.8804079 0.8804079 0.8804079 0.8804079 0.9438132 0.9438132 0.9621605 0.9621605 0.9621605 0.9621605 0.9749069 0.9749069 1.0323721 1.0323721 1.0554338 1.0554338 1.0554338 1.0554338 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.905920 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2196 0.4938 2.1885 0.0000 0.0000 0.0000 0.1114 0.3988 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9246 -2.3741 4.8501 -0.6583 0.0346 -0.5064 0.0152 -0.4772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4628 0.3694 0.5050 0.4592 0.4395 2.1733 0.8191 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536382 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5940 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5544 0.1330 -0.5280 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5151 4.4610 0.4918 0.0325 0.5729 0.0083 0.6026 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.172472 :SUM : SUM OF EIGENVALUES = -3.082679785 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97709518407 = 15.7738263786 sum_i Sigma_oo(i)*n(i)/2= 15.258290576 *n/2= 17.2246620542 :EORB -0.532686386511 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699901128 Ry :2S 001: 2S -1588.900141431 Ry :2PP001: 2P* -1531.630374961 Ry :2P 001: 2P -1250.143993496 Ry :3S 001: 3S -400.295117305 Ry :3PP001: 3P* -374.365978882 Ry :3P 001: 3P -309.505138512 Ry :3DD001: 3D* -268.637737612 Ry :3D 001: 3D -255.487967028 Ry :4S 001: 4S -101.224016343 Ry :4PP001: 4P* -89.560594011 Ry :4P 001: 4P -72.651042706 Ry :4DD001: 4D* -54.133025643 Ry :4D 001: 4D -51.025325513 Ry :5S 001: 5S -21.668989575 Ry :5PP001: 5P* -17.149468285 Ry :5P 001: 5P -13.148135801 Ry :4FF001: 4F* -26.697706675 Ry :4F 001: 4F -25.888130325 Ry :5DD001: 5D* -6.545395658 Ry :5D 001: 5D -5.950486840 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367772505 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.587582 0.000000 7235096.757413 7238616.344995 :RTO002: 2 15.032388 0.000000 304.052091 319.084479 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1954570 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.9006157 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5363819 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16884 0.99844 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0462950 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8814590 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5361230 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0149971 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002053 :DIS : CHARGE DISTANCE ( 0.0149971 for atom 1 spin 1) 0.0051359 :BIG check (qbig,qrms,qtot) 0.500D-02 0.612D-02 0.514D-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 12.79871 DISTAN 0.505D-01 % :CHARG: CLM CHARGE TOTAL 14.60706 DISTAN 0.186D-01 % :REDuction and DMIX in Broyd: 1.0878 0.2000 :INFO : Dynamic rescale 0.190D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 112 :INFO : Bounds 0.474D-01 0.200D+00 0.695D+01 0.474D-01 :DIRM : MEMORY 8/8 RESCALE 1.904 RED 0.964 PRED 0.015 NEXT 0.014 :INFO : DMIXM and Projections 0.474D-01 0.144D-01 :DIRP : |BROYD|= 0.643D-04 |PRATT|= 0.324D-02 ANGLE= 95.7 DEGREES :DIRB : |BROYD|= 0.543D-03 |PRATT|= 0.679D-02 ANGLE= 83.7 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0462961 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8814740 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5361149 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12124534 ------- UO2.scf0 -------- --------- :ITE142:142. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14842E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75633E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5331806E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5331806E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6112826E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6112826E-02 :DEN : DENSITY INTEGRALS = -20902.91399713 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85225 -2.85225 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53773 -2.85225 -0.68548 v5,v5c,v5x -3.53773 -2.85225 -0.68548 :VZERY:v0,v0c,v0x -0.80679 0.00000 -0.80679 v5,v5c,v5x -0.80679 0.00000 -0.80679 :VZERX:v0,v0c,v0x -0.80679 0.00000 -0.80679 v5,v5c,v5x -0.80679 0.00000 -0.80679 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3969947 -0.6064969 -0.5554768 -0.5554768 -0.5554768 :EIG00006: -0.5078774 0.3295554 0.3295554 0.3295554 0.5614170 :EIG00011: 0.5614170 0.5614170 0.8873739 0.8873739 0.8873739 :EIG00016: 0.9271416 0.9590409 0.9590409 0.9590409 1.0323754 :EIG00021: 1.0571243 1.0571243 1.5878030 1.5878030 1.5878030 :EIG00026: 1.7924072 1.7924072 1.7924072 2.1811789 2.5144505 :EIG00031: 2.5144505 2.5690094 2.5690094 2.5690094 3.0452739 :EIG00036: 3.0452739 3.0452739 3.1684880 3.1684880 3.1684880 :EIG00041: 3.2680098 3.5613721 3.5613721 3.6907213 3.6907213 :EIG00046: 3.6907213 3.7034772 3.7034772 3.7034772 3.7112025 :EIG00051: 3.7112025 3.8463028 4.0143523 4.0294629 4.0294629 :EIG00056: 4.0294629 4.0945413 4.0945413 4.0945413 4.2885262 :EIG00061: 4.2885262 4.2885262 4.4371154 4.4371154 4.4371154 :EIG00066: 4.7352989 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3969947 -2.3969947 -1.0698929 -1.0698929 -0.6064969 -0.6064969 -0.5078808 -0.5078808 -0.3984162 -0.3984162 -0.3984162 -0.3984162 0.3275893 0.3275893 0.3275893 0.3275893 0.3327438 0.3327438 0.5544430 0.5544430 0.5634737 0.5634737 0.5634737 0.5634737 0.8610106 0.8610106 0.8804165 0.8804165 0.8804165 0.8804165 0.9438233 0.9438233 0.9621660 0.9621660 0.9621660 0.9621660 0.9749121 0.9749121 1.0323754 1.0323754 1.0554358 1.0554358 1.0554358 1.0554358 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.905889 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2196 0.4938 2.1884 0.0000 0.0000 0.0000 0.1114 0.3988 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9246 -2.3741 4.8501 -0.6583 0.0346 -0.5064 0.0152 -0.4772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4624 0.3694 0.5050 0.4592 0.4395 2.1733 0.8191 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536394 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5940 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5544 0.1330 -0.5280 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5152 4.4610 0.4918 0.0325 0.5729 0.0083 0.6027 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.172452 :SUM : SUM OF EIGENVALUES = -3.082667754 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97709518407 = 15.7738263786 sum_i Sigma_oo(i)*n(i)/2= 15.258290576 *n/2= 17.2246620542 :EORB -0.532686386511 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699914515 Ry :2S 001: 2S -1588.900150256 Ry :2PP001: 2P* -1531.630384870 Ry :2P 001: 2P -1250.144002367 Ry :3S 001: 3S -400.295119069 Ry :3PP001: 3P* -374.365981216 Ry :3P 001: 3P -309.505139813 Ry :3DD001: 3D* -268.637740133 Ry :3D 001: 3D -255.487969200 Ry :4S 001: 4S -101.224011969 Ry :4PP001: 4P* -89.560589730 Ry :4P 001: 4P -72.651037591 Ry :4DD001: 4D* -54.133020655 Ry :4D 001: 4D -51.025320278 Ry :5S 001: 5S -21.668979961 Ry :5PP001: 5P* -17.149458562 Ry :5P 001: 5P -13.148125756 Ry :4FF001: 4F* -26.697701486 Ry :4F 001: 4F -25.888125014 Ry :5DD001: 5D* -6.545385586 Ry :5D 001: 5D -5.950476767 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367778586 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.583550 0.000000 7235096.769923 7238616.353472 :RTO002: 2 15.032415 0.000000 304.052089 319.084503 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1954441 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.9005849 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5363938 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16882 0.99844 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0462961 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8814740 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5361149 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0149591 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002180 :DIS : CHARGE DISTANCE ( 0.0149591 for atom 1 spin 1) 0.0051317 :BIG check (qbig,qrms,qtot) 0.499D-02 0.611D-02 0.513D-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 12.79875 DISTAN 0.505D-01 % :CHARG: CLM CHARGE TOTAL 14.60706 DISTAN 0.186D-01 % :REDuction and DMIX in Broyd: 1.0879 0.2000 :INFO : Dynamic rescale 0.190D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 113 :INFO : Bounds 0.475D-01 0.200D+00 0.631D+01 0.475D-01 :DIRM : MEMORY 8/8 RESCALE 1.905 RED 0.998 PRED 0.014 NEXT 0.016 :INFO : DMIXM and Projections 0.475D-01 0.158D-01 :DIRP : |BROYD|= 0.535D-02 |PRATT|= 0.324D-02 ANGLE= 3.9 DEGREES :DIRB : |BROYD|= 0.821D-02 |PRATT|= 0.679D-02 ANGLE= 24.0 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0450254 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8824352 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5362697 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12126001 ------- UO2.scf0 -------- --------- :ITE143:143. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14825E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75605E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5331617E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5331617E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6114110E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6114110E-02 :DEN : DENSITY INTEGRALS = -20902.94218528 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85149 -2.85149 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53689 -2.85149 -0.68540 v5,v5c,v5x -3.53689 -2.85149 -0.68540 :VZERY:v0,v0c,v0x -0.80667 0.00000 -0.80667 v5,v5c,v5x -0.80667 0.00000 -0.80667 :VZERX:v0,v0c,v0x -0.80667 0.00000 -0.80667 v5,v5c,v5x -0.80667 0.00000 -0.80667 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3968484 -0.6066943 -0.5554324 -0.5554324 -0.5554324 :EIG00006: -0.5080790 0.3293644 0.3293644 0.3293644 0.5612748 :EIG00011: 0.5612748 0.5612748 0.8875701 0.8875701 0.8875701 :EIG00016: 0.9273393 0.9591718 0.9591718 0.9591718 1.0321498 :EIG00021: 1.0570039 1.0570039 1.5877065 1.5877065 1.5877065 :EIG00026: 1.7922198 1.7922198 1.7922198 2.1809874 2.5142945 :EIG00031: 2.5142945 2.5688024 2.5688024 2.5688024 3.0451478 :EIG00036: 3.0451478 3.0451478 3.1683473 3.1683473 3.1683473 :EIG00041: 3.2678503 3.5612118 3.5612118 3.6905593 3.6905593 :EIG00046: 3.6905593 3.7033010 3.7033010 3.7033010 3.7109596 :EIG00051: 3.7109596 3.8461555 4.0141667 4.0292155 4.0292155 :EIG00056: 4.0292155 4.0943270 4.0943270 4.0943270 4.2883625 :EIG00061: 4.2883625 4.2883625 4.4369744 4.4369744 4.4369744 :EIG00066: 4.7351337 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3968484 -2.3968484 -1.0697976 -1.0697976 -0.6066943 -0.6066943 -0.5080824 -0.5080824 -0.3983893 -0.3983893 -0.3983893 -0.3983893 0.3273990 0.3273990 0.3273990 0.3273990 0.3325517 0.3325517 0.5542889 0.5542889 0.5633399 0.5633399 0.5633399 0.5633399 0.8612119 0.8612119 0.8806011 0.8806011 0.8806011 0.8806011 0.9440173 0.9440173 0.9623043 0.9623043 0.9623043 0.9623043 0.9750437 0.9750437 1.0321498 1.0321498 1.0553159 1.0553159 1.0553159 1.0553159 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.904619 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2194 0.4937 2.1875 0.0000 0.0000 0.0000 0.1114 0.3987 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3740 4.8498 -0.6583 0.0346 -0.5066 0.0152 -0.4774 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4624 0.3696 0.5048 0.4591 0.4393 2.1723 0.8192 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536556 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5941 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5546 0.1331 -0.5280 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5150 4.4611 0.4917 0.0325 0.5729 0.0083 0.6026 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.171716 :SUM : SUM OF EIGENVALUES = -3.085329090 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97709518407 = 15.7738263786 sum_i Sigma_oo(i)*n(i)/2= 15.258290576 *n/2= 17.2246620542 :EORB -0.532686386511 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699587342 Ry :2S 001: 2S -1588.899785296 Ry :2PP001: 2P* -1531.630028918 Ry :2P 001: 2P -1250.143637884 Ry :3S 001: 3S -400.294707212 Ry :3PP001: 3P* -374.365572324 Ry :3P 001: 3P -309.504726890 Ry :3DD001: 3D* -268.637332058 Ry :3D 001: 3D -255.487559321 Ry :4S 001: 4S -101.223597711 Ry :4PP001: 4P* -89.560175739 Ry :4P 001: 4P -72.650624409 Ry :4DD001: 4D* -54.132607262 Ry :4D 001: 4D -51.024906964 Ry :5S 001: 5S -21.668577403 Ry :5PP001: 5P* -17.149060910 Ry :5P 001: 5P -13.147742877 Ry :4FF001: 4F* -26.697284229 Ry :4F 001: 4F -25.887707899 Ry :5DD001: 5D* -6.545027810 Ry :5D 001: 5D -5.950126744 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367913026 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.383747 0.000000 7235096.782178 7238616.165925 :RTO002: 2 15.032315 0.000000 304.052044 319.084358 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1956534 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8993141 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5365556 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16808 0.99845 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0450254 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8824352 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5362697 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0132086 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002217 :DIS : CHARGE DISTANCE ( 0.0132086 for atom 1 spin 1) 0.0045507 :BIG check (qbig,qrms,qtot) 0.440D-02 0.539D-02 0.455D-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 12.79159 DISTAN 0.448D-01 % :CHARG: CLM CHARGE TOTAL 14.60708 DISTAN 0.164D-01 % :REDuction and DMIX in Broyd: 1.0893 0.2000 :INFO : Dynamic rescale 0.190D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 114 :INFO : Bounds 0.538D-01 0.200D+00 0.573D+01 0.538D-01 :DIRM : MEMORY 8/8 RESCALE 1.905 RED 0.884 PRED 0.016 NEXT 0.017 :INFO : DMIXM and Projections 0.538D-01 0.175D-01 :DIRP : |BROYD|= 0.226D-02 |PRATT|= 0.325D-02 ANGLE= 176.1 DEGREES :DIRB : |BROYD|= 0.346D-02 |PRATT|= 0.679D-02 ANGLE= 155.6 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0455580 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8820322 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5362049 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12176207 ------- UO2.scf0 -------- --------- :ITE144:144. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14832E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75617E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5331445E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5331445E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6113590E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6113590E-02 :DEN : DENSITY INTEGRALS = -20902.93045298 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85182 -2.85182 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53725 -2.85182 -0.68543 v5,v5c,v5x -3.53725 -2.85182 -0.68543 :VZERY:v0,v0c,v0x -0.80672 0.00000 -0.80672 v5,v5c,v5x -0.80672 0.00000 -0.80672 :VZERX:v0,v0c,v0x -0.80672 0.00000 -0.80672 v5,v5c,v5x -0.80672 0.00000 -0.80672 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3969081 -0.6066092 -0.5554496 -0.5554496 -0.5554496 :EIG00006: -0.5079919 0.3294464 0.3294464 0.3294464 0.5613365 :EIG00011: 0.5613365 0.5613365 0.8874898 0.8874898 0.8874898 :EIG00016: 0.9272589 0.9591185 0.9591185 0.9591185 1.0322474 :EIG00021: 1.0570552 1.0570552 1.5877492 1.5877492 1.5877492 :EIG00026: 1.7922999 1.7922999 1.7922999 2.1810732 2.5143606 :EIG00031: 2.5143606 2.5688902 2.5688902 2.5688902 3.0452024 :EIG00036: 3.0452024 3.0452024 3.1684071 3.1684071 3.1684071 :EIG00041: 3.2679187 3.5612809 3.5612809 3.6906279 3.6906279 :EIG00046: 3.6906279 3.7033760 3.7033760 3.7033760 3.7110628 :EIG00051: 3.7110628 3.8462186 4.0142494 4.0293217 4.0293217 :EIG00056: 4.0293217 4.0944181 4.0944181 4.0944181 4.2884319 :EIG00061: 4.2884319 4.2884319 4.4370374 4.4370374 4.4370374 :EIG00066: 4.7352038 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3969081 -2.3969081 -1.0698361 -1.0698361 -0.6066092 -0.6066092 -0.5079953 -0.5079953 -0.3983992 -0.3983992 -0.3983991 -0.3983991 0.3274807 0.3274807 0.3274807 0.3274807 0.3326342 0.3326342 0.5543557 0.5543557 0.5633980 0.5633980 0.5633980 0.5633980 0.8611296 0.8611296 0.8805256 0.8805256 0.8805256 0.8805256 0.9439383 0.9439383 0.9622480 0.9622480 0.9622480 0.9622480 0.9749900 0.9749900 1.0322474 1.0322474 1.0553670 1.0553670 1.0553670 1.0553670 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.905149 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2195 0.4937 2.1879 0.0000 0.0000 0.0000 0.1114 0.3987 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9246 -2.3740 4.8500 -0.6583 0.0346 -0.5065 0.0152 -0.4773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4623 0.3695 0.5049 0.4591 0.4394 2.1727 0.8192 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536486 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5941 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5545 0.1330 -0.5280 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5151 4.4610 0.4917 0.0325 0.5729 0.0083 0.6027 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.172018 :SUM : SUM OF EIGENVALUES = -3.084165102 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97709518407 = 15.7738263786 sum_i Sigma_oo(i)*n(i)/2= 15.258290576 *n/2= 17.2246620542 :EORB -0.532686386511 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699729009 Ry :2S 001: 2S -1588.899941242 Ry :2PP001: 2P* -1531.630181455 Ry :2P 001: 2P -1250.143793647 Ry :3S 001: 3S -400.294880621 Ry :3PP001: 3P* -374.365744657 Ry :3P 001: 3P -309.504900629 Ry :3DD001: 3D* -268.637504098 Ry :3D 001: 3D -255.487732016 Ry :4S 001: 4S -101.223770798 Ry :4PP001: 4P* -89.560348739 Ry :4P 001: 4P -72.650796917 Ry :4DD001: 4D* -54.132779879 Ry :4D 001: 4D -51.025079499 Ry :5S 001: 5S -21.668744472 Ry :5PP001: 5P* -17.149225897 Ry :5P 001: 5P -13.147901590 Ry :4FF001: 4F* -26.697458358 Ry :4F 001: 4F -25.887881944 Ry :5DD001: 5D* -6.545175981 Ry :5D 001: 5D -5.950271659 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367850146 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.467893 0.000000 7235096.780355 7238616.248248 :RTO002: 2 15.032351 0.000000 304.052057 319.084408 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1955645 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8998443 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364863 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16838 0.99844 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0455580 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8820322 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5362049 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0139403 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002177 :DIS : CHARGE DISTANCE ( 0.0139403 for atom 1 spin 1) 0.0047919 :BIG check (qbig,qrms,qtot) 0.465D-02 0.569D-02 0.479D-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 12.79462 DISTAN 0.471D-01 % :CHARG: CLM CHARGE TOTAL 14.60707 DISTAN 0.173D-01 % :REDuction and DMIX in Broyd: 1.0887 0.2000 :INFO : Dynamic rescale 0.191D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 115 :INFO : Bounds 0.509D-01 0.200D+00 0.518D+01 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 1.906 RED 1.055 PRED 0.017 NEXT 0.019 :INFO : DMIXM and Projections 0.509D-01 0.193D-01 :DIRP : |BROYD|= 0.605D-02 |PRATT|= 0.325D-02 ANGLE= 4.0 DEGREES :DIRB : |BROYD|= 0.925D-02 |PRATT|= 0.679D-02 ANGLE= 24.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0441163 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8831053 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5363892 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12155454 ------- UO2.scf0 -------- --------- :ITE145:145. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14813E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75585E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5331360E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5331360E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115079E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115079E-02 :DEN : DENSITY INTEGRALS = -20902.96243905 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85097 -2.85097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53631 -2.85097 -0.68534 v5,v5c,v5x -3.53631 -2.85097 -0.68534 :VZERY:v0,v0c,v0x -0.80659 0.00000 -0.80659 v5,v5c,v5x -0.80659 0.00000 -0.80659 :VZERX:v0,v0c,v0x -0.80659 0.00000 -0.80659 v5,v5c,v5x -0.80659 0.00000 -0.80659 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3967478 -0.6068257 -0.5554032 -0.5554032 -0.5554032 :EIG00006: -0.5082122 0.3292352 0.3292352 0.3292352 0.5611806 :EIG00011: 0.5611806 0.5611806 0.8877061 0.8877061 0.8877061 :EIG00016: 0.9274765 0.9592646 0.9592646 0.9592646 1.0319938 :EIG00021: 1.0569179 1.0569179 1.5876424 1.5876424 1.5876424 :EIG00026: 1.7920884 1.7920884 1.7920884 2.1808559 2.5141846 :EIG00031: 2.5141846 2.5686581 2.5686581 2.5686581 3.0450607 :EIG00036: 3.0450607 3.0450607 3.1682477 3.1682477 3.1682477 :EIG00041: 3.2677411 3.5610984 3.5610984 3.6904442 3.6904442 :EIG00046: 3.6904442 3.7031781 3.7031781 3.7031781 3.7107913 :EIG00051: 3.7107913 3.8460520 4.0140379 4.0290434 4.0290434 :EIG00056: 4.0290434 4.0941764 4.0941764 4.0941764 4.2882465 :EIG00061: 4.2882465 4.2882465 4.4368764 4.4368764 4.4368764 :EIG00066: 4.7350172 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3967478 -2.3967478 -1.0697328 -1.0697328 -0.6068257 -0.6068257 -0.5082155 -0.5082155 -0.3983724 -0.3983724 -0.3983724 -0.3983724 0.3272702 0.3272702 0.3272702 0.3272702 0.3324219 0.3324219 0.5541866 0.5541866 0.5632512 0.5632512 0.5632512 0.5632512 0.8613517 0.8613517 0.8807295 0.8807295 0.8807295 0.8807295 0.9441518 0.9441518 0.9624020 0.9624020 0.9624020 0.9624020 0.9751366 0.9751366 1.0319938 1.0319938 1.0552302 1.0552302 1.0552302 1.0552302 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.903752 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2193 0.4936 2.1868 0.0000 0.0000 0.0000 0.1113 0.3986 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3739 4.8496 -0.6582 0.0346 -0.5067 0.0152 -0.4775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4620 0.3697 0.5047 0.4590 0.4392 2.1716 0.8193 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536642 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5942 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8374 -0.5547 0.1331 -0.5280 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5148 4.4611 0.4916 0.0326 0.5729 0.0083 0.6026 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.171201 :SUM : SUM OF EIGENVALUES = -3.087112207 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97709518407 = 15.7738263786 sum_i Sigma_oo(i)*n(i)/2= 15.258290576 *n/2= 17.2246620542 :EORB -0.532686386511 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699349829 Ry :2S 001: 2S -1588.899521305 Ry :2PP001: 2P* -1531.629771223 Ry :2P 001: 2P -1250.143374231 Ry :3S 001: 3S -400.294411263 Ry :3PP001: 3P* -374.365278331 Ry :3P 001: 3P -309.504430376 Ry :3DD001: 3D* -268.637038582 Ry :3D 001: 3D -255.487264657 Ry :4S 001: 4S -101.223303433 Ry :4PP001: 4P* -89.559881613 Ry :4P 001: 4P -72.650331425 Ry :4DD001: 4D* -54.132314034 Ry :4D 001: 4D -51.024613947 Ry :5S 001: 5S -21.668294589 Ry :5PP001: 5P* -17.148781679 Ry :5P 001: 5P -13.147474415 Ry :4FF001: 4F* -26.696988127 Ry :4F 001: 4F -25.887411977 Ry :5DD001: 5D* -6.544777356 Ry :5D 001: 5D -5.949881845 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.367985528 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.244851 0.000000 7235096.785942 7238616.030792 :RTO002: 2 15.032192 0.000000 304.051999 319.084192 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1958339 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8984461 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366416 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16756 0.99845 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0441163 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8831053 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5363892 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0119935 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001940 :DIS : CHARGE DISTANCE ( 0.0119935 for atom 1 spin 1) 0.0041272 :BIG check (qbig,qrms,qtot) 0.400D-02 0.490D-02 0.413D-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 12.78653 DISTAN 0.407D-01 % :CHARG: CLM CHARGE TOTAL 14.60709 DISTAN 0.149D-01 % :REDuction and DMIX in Broyd: 1.0903 0.2000 :INFO : Dynamic rescale 0.187D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 116 :INFO : Bounds 0.592D-01 0.200D+00 0.213D+01 0.592D-01 :DIRM : MEMORY 8/8 RESCALE 1.875 RED 0.861 PRED 0.019 NEXT 0.047 :INFO : DMIXM and Projections 0.592D-01 0.470D-01 :DIRP : |BROYD|= 0.372D-01 |PRATT|= 0.320D-02 ANGLE= 4.0 DEGREES :DIRB : |BROYD|= 0.571D-01 |PRATT|= 0.677D-02 ANGLE= 24.3 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0351359 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8897698 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5375471 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12211523 ------- UO2.scf0 -------- --------- :ITE146:146. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14690E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75387E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5331619E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5331619E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124179E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124179E-02 :DEN : DENSITY INTEGRALS = -20903.16128337 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84563 -2.84563 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53045 -2.84563 -0.68481 v5,v5c,v5x -3.53045 -2.84563 -0.68481 :VZERY:v0,v0c,v0x -0.80577 0.00000 -0.80577 v5,v5c,v5x -0.80577 0.00000 -0.80577 :VZERX:v0,v0c,v0x -0.80577 0.00000 -0.80577 v5,v5c,v5x -0.80577 0.00000 -0.80577 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4425 E(BOTTOM)= -2.959 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3957672 -0.6081815 -0.5551293 -0.5551293 -0.5551293 :EIG00006: -0.5095890 0.3279124 0.3279124 0.3279124 0.5601972 :EIG00011: 0.5601972 0.5601972 0.8890026 0.8890026 0.8890026 :EIG00016: 0.9287707 0.9601224 0.9601224 0.9601224 1.0303960 :EIG00021: 1.0560540 1.0560540 1.5869647 1.5869647 1.5869647 :EIG00026: 1.7907071 1.7907071 1.7907071 2.1794696 2.5130828 :EIG00031: 2.5130828 2.5672078 2.5672078 2.5672078 3.0440891 :EIG00036: 3.0440891 3.0440891 3.1667141 3.1667141 3.1667141 :EIG00041: 3.2662241 3.5599474 3.5599474 3.6892941 3.6892941 :EIG00046: 3.6892941 3.7019407 3.7019407 3.7019407 3.7090955 :EIG00051: 3.7090955 3.8450100 4.0126893 4.0272092 4.0272092 :EIG00056: 4.0272092 4.0926641 4.0926641 4.0926641 4.2865352 :EIG00061: 4.2865352 4.2865352 4.4347920 4.4347920 4.4347920 :EIG00066: 4.7329773 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3957672 -2.3957672 -1.0691094 -1.0691094 -0.6081815 -0.6081815 -0.5095924 -0.5095924 -0.3982213 -0.3982213 -0.3982213 -0.3982213 0.3259521 0.3259521 0.3259521 0.3259521 0.3310920 0.3310920 0.5531228 0.5531228 0.5623229 0.5623229 0.5623229 0.5623229 0.8626638 0.8626638 0.8819385 0.8819385 0.8819385 0.8819385 0.9454347 0.9454347 0.9633143 0.9633143 0.9633143 0.9633143 0.9760116 0.9760116 1.0303960 1.0303960 1.0543699 1.0543699 1.0543699 1.0543699 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.895514 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2182 0.4929 2.1805 0.0000 0.0000 0.0000 0.1112 0.3980 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3729 4.8475 -0.6580 0.0346 -0.5079 0.0151 -0.4787 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4611 0.3708 0.5035 0.4583 0.4380 2.1654 0.8202 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537594 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5950 0.0597 0.0171 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8375 -0.5561 0.1336 -0.5278 0.0271 -0.6707 0.0087 -0.7511 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: 0.0218 0.5138 4.4614 0.4904 0.0326 0.5725 0.0083 0.6022 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.166439 :SUM : SUM OF EIGENVALUES = -3.105593153 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97709518407 = 15.7738263786 sum_i Sigma_oo(i)*n(i)/2= 15.258290576 *n/2= 17.2246620542 :EORB -0.532686386511 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.696939515 Ry :2S 001: 2S -1588.896870881 Ry :2PP001: 2P* -1531.627177984 Ry :2P 001: 2P -1250.140726922 Ry :3S 001: 3S -400.291474401 Ry :3PP001: 3P* -374.362358616 Ry :3P 001: 3P -309.501489343 Ry :3DD001: 3D* -268.634123342 Ry :3D 001: 3D -255.484339001 Ry :4S 001: 4S -101.220397737 Ry :4PP001: 4P* -89.556977119 Ry :4P 001: 4P -72.647439621 Ry :4DD001: 4D* -54.129419630 Ry :4D 001: 4D -51.021722106 Ry :5S 001: 5S -21.665512979 Ry :5PP001: 5P* -17.146035663 Ry :5P 001: 5P -13.144835498 Ry :4FF001: 4F* -26.694066973 Ry :4F 001: 4F -25.884492835 Ry :5DD001: 5D* -6.542316488 Ry :5D 001: 5D -5.947475909 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368856118 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.891290 0.000000 7235096.783666 7238614.674956 :RTO002: 2 15.031247 0.000000 304.051676 319.082923 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1974062 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8901986 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5375942 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16279 0.99849 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0351359 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8897698 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5375471 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004822 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000736 :DIS : CHARGE DISTANCE ( 0.0004822 for atom 1 spin 1) 0.0002098 :BIG check (qbig,qrms,qtot) 0.161D-03 0.201D-03 0.210D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.73585 DISTAN 0.223D-02 % :CHARG: CLM CHARGE TOTAL 14.60721 DISTAN 0.918D-03 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.189D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 117 :INFO : Bounds 0.118D+00 0.200D+00 0.130D+00 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 1.886 RED 0.060 PRED 0.047 NEXT 0.772 :INFO : DMIXM and Projections 0.118D+00 0.772D+00 :DIRP : |BROYD|= 0.145D-02 |PRATT|= 0.351D-03 ANGLE= 34.5 DEGREES :DIRB : |BROYD|= 0.210D-02 |PRATT|= 0.815D-03 ANGLE= 47.6 DEGREES MSEC1 MIXING SCHEME WITH 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0348079 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8899928 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5375997 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12544716 ------- UO2.scf0 -------- --------- :ITE147:147. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14685E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75380E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5332128E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5332128E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124489E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124489E-02 :DEN : DENSITY INTEGRALS = -20903.17167070 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84542 -2.84542 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53023 -2.84542 -0.68481 v5,v5c,v5x -3.53023 -2.84542 -0.68481 :VZERY:v0,v0c,v0x -0.80574 0.00000 -0.80574 v5,v5c,v5x -0.80574 0.00000 -0.80574 :VZERX:v0,v0c,v0x -0.80574 0.00000 -0.80574 v5,v5c,v5x -0.80574 0.00000 -0.80574 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4425 E(BOTTOM)= -2.959 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3957344 -0.6082281 -0.5551234 -0.5551234 -0.5551234 :EIG00006: -0.5096359 0.3278656 0.3278656 0.3278656 0.5601628 :EIG00011: 0.5601628 0.5601628 0.8890502 0.8890502 0.8890502 :EIG00016: 0.9288234 0.9601551 0.9601551 0.9601551 1.0303286 :EIG00021: 1.0560185 1.0560185 1.5869398 1.5869398 1.5869398 :EIG00026: 1.7906540 1.7906540 1.7906540 2.1794004 2.5130409 :EIG00031: 2.5130409 2.5671549 2.5671549 2.5671549 3.0440550 :EIG00036: 3.0440550 3.0440550 3.1666769 3.1666769 3.1666769 :EIG00041: 3.2661859 3.5598974 3.5598974 3.6892488 3.6892488 :EIG00046: 3.6892488 3.7018959 3.7018959 3.7018959 3.7090340 :EIG00051: 3.7090340 3.8449694 4.0126215 4.0271386 4.0271386 :EIG00056: 4.0271386 4.0926056 4.0926056 4.0926056 4.2864915 :EIG00061: 4.2864915 4.2864915 4.4347423 4.4347423 4.4347423 :EIG00066: 4.7329364 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3957344 -2.3957344 -1.0690903 -1.0690903 -0.6082281 -0.6082281 -0.5096393 -0.5096393 -0.3982199 -0.3982199 -0.3982199 -0.3982199 0.3259053 0.3259053 0.3259053 0.3259053 0.3310450 0.3310450 0.5530857 0.5530857 0.5622903 0.5622903 0.5622903 0.5622903 0.8627139 0.8627139 0.8819836 0.8819836 0.8819836 0.8819836 0.9454854 0.9454854 0.9633487 0.9633487 0.9633487 0.9633487 0.9760440 0.9760440 1.0303286 1.0303286 1.0543345 1.0543345 1.0543345 1.0543345 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.898165 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2182 0.4928 2.1833 0.0000 0.0000 0.0000 0.1112 0.3980 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3728 4.8474 -0.6580 0.0346 -0.5079 0.0151 -0.4787 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4611 0.3708 0.5034 0.4582 0.4381 2.1681 0.8199 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537342 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5948 0.0597 0.0171 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8375 -0.5561 0.1336 -0.5278 0.0271 -0.6707 0.0087 -0.7511 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: 0.0218 0.5137 4.4612 0.4903 0.0326 0.5723 0.0083 0.6020 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.168907 :SUM : SUM OF EIGENVALUES = -3.104857726 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96335022755 = 15.7663334532 sum_i Sigma_oo(i)*n(i)/2= 15.2403102065 *n/2= 17.2088259245 :EORB -0.532532688097 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.696766580 Ry :2S 001: 2S -1588.896698864 Ry :2PP001: 2P* -1531.627005699 Ry :2P 001: 2P -1250.140554910 Ry :3S 001: 3S -400.291309063 Ry :3PP001: 3P* -374.362192373 Ry :3P 001: 3P -309.501325303 Ry :3DD001: 3D* -268.633956744 Ry :3D 001: 3D -255.484172957 Ry :4S 001: 4S -101.220255228 Ry :4PP001: 4P* -89.556834363 Ry :4P 001: 4P -72.647300564 Ry :4DD001: 4D* -54.129279985 Ry :4D 001: 4D -51.021583487 Ry :5S 001: 5S -21.665396537 Ry :5PP001: 5P* -17.145921566 Ry :5P 001: 5P -13.144728373 Ry :4FF001: 4F* -26.693926401 Ry :4F 001: 4F -25.884352812 Ry :5DD001: 5D* -6.542218739 Ry :5D 001: 5D -5.947381009 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368881042 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.832258 0.000000 7235096.742890 7238614.575148 :RTO002: 2 15.031020 0.000000 304.051661 319.082680 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1977266 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8928491 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5373421 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16526 0.99847 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0348079 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8899928 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5375997 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022618 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002104 :DIS : CHARGE DISTANCE ( 0.0022618 for atom 1 spin 1) 0.0008942 :BIG check (qbig,qrms,qtot) 0.754D-03 0.931D-03 0.894D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.73380 DISTAN 0.665D-02 % :CHARG: CLM CHARGE TOTAL 14.60722 DISTAN 0.323D-02 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.191D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 118 :INFO : Bounds 0.592D-01 0.200D+00 0.499D+00 0.592D-01 :DIRM : MEMORY 8/8 RESCALE 1.913 RED 3.428 PRED 0.772 NEXT 0.200 :INFO : DMIXM and Projections 0.592D-01 0.200D+00 :DIRP : |BROYD|= 0.181D-02 |PRATT|= 0.532D-03 ANGLE= 12.2 DEGREES :DIRB : |BROYD|= 0.289D-02 |PRATT|= 0.140D-02 ANGLE= 34.5 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0343767 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8903331 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376451 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12400992 ------- UO2.scf0 -------- --------- :ITE148:148. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14679E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75370E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5332160E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5332160E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124927E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124927E-02 :DEN : DENSITY INTEGRALS = -20903.18067993 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84516 -2.84516 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52994 -2.84516 -0.68478 v5,v5c,v5x -3.52994 -2.84516 -0.68478 :VZERY:v0,v0c,v0x -0.80570 0.00000 -0.80570 v5,v5c,v5x -0.80570 0.00000 -0.80570 :VZERX:v0,v0c,v0x -0.80570 0.00000 -0.80570 v5,v5c,v5x -0.80570 0.00000 -0.80570 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4425 E(BOTTOM)= -2.959 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3956806 -0.6082987 -0.5551048 -0.5551048 -0.5551048 :EIG00006: -0.5097085 0.3277983 0.3277983 0.3277983 0.5601122 :EIG00011: 0.5601122 0.5601122 0.8891205 0.8891205 0.8891205 :EIG00016: 0.9288922 0.9602025 0.9602025 0.9602025 1.0302536 :EIG00021: 1.0559796 1.0559796 1.5869063 1.5869063 1.5869063 :EIG00026: 1.7905918 1.7905918 1.7905918 2.1793400 2.5129886 :EIG00031: 2.5129886 2.5670838 2.5670838 2.5670838 3.0440125 :EIG00036: 3.0440125 3.0440125 3.1666299 3.1666299 3.1666299 :EIG00041: 3.2661302 3.5598458 3.5598458 3.6891950 3.6891950 :EIG00046: 3.6891950 3.7018354 3.7018354 3.7018354 3.7089498 :EIG00051: 3.7089498 3.8449203 4.0125636 4.0270555 4.0270555 :EIG00056: 4.0270555 4.0925333 4.0925333 4.0925333 4.2864365 :EIG00061: 4.2864365 4.2864365 4.4346986 4.4346986 4.4346986 :EIG00066: 4.7328800 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3956806 -2.3956806 -1.0690541 -1.0690541 -0.6082987 -0.6082987 -0.5097118 -0.5097118 -0.3982075 -0.3982075 -0.3982075 -0.3982075 0.3258383 0.3258383 0.3258383 0.3258383 0.3309773 0.3309773 0.5530308 0.5530308 0.5622428 0.5622428 0.5622428 0.5622428 0.8627855 0.8627855 0.8820498 0.8820498 0.8820498 0.8820498 0.9455533 0.9455533 0.9633987 0.9633987 0.9633987 0.9633987 0.9760918 0.9760918 1.0302536 1.0302536 1.0542958 1.0542958 1.0542958 1.0542958 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.897715 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9882 5.2181 0.4928 2.1829 0.0000 0.0000 0.0000 0.1112 0.3980 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3728 4.8473 -0.6580 0.0346 -0.5080 0.0151 -0.4788 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4609 0.3708 0.5033 0.4582 0.4380 2.1678 0.8199 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537407 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5948 0.0597 0.0171 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8375 -0.5562 0.1336 -0.5278 0.0271 -0.6707 0.0087 -0.7511 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: 0.0218 0.5136 4.4612 0.4903 0.0326 0.5723 0.0083 0.6020 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.168646 :SUM : SUM OF EIGENVALUES = -3.105783589 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96335022755 = 15.7663334532 sum_i Sigma_oo(i)*n(i)/2= 15.2403102065 *n/2= 17.2088259245 :EORB -0.532532688097 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.696676485 Ry :2S 001: 2S -1588.896592816 Ry :2PP001: 2P* -1531.626903466 Ry :2P 001: 2P -1250.140449057 Ry :3S 001: 3S -400.291181612 Ry :3PP001: 3P* -374.362066413 Ry :3P 001: 3P -309.501197036 Ry :3DD001: 3D* -268.633831226 Ry :3D 001: 3D -255.484046530 Ry :4S 001: 4S -101.220120169 Ry :4PP001: 4P* -89.556699486 Ry :4P 001: 4P -72.647164937 Ry :4DD001: 4D* -54.129144442 Ry :4D 001: 4D -51.021447675 Ry :5S 001: 5S -21.665258766 Ry :5PP001: 5P* -17.145785179 Ry :5P 001: 5P -13.144596188 Ry :4FF001: 4F* -26.693789523 Ry :4F 001: 4F -25.884215833 Ry :5DD001: 5D* -6.542094415 Ry :5D 001: 5D -5.947259128 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368933483 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.762082 0.000000 7235096.759753 7238614.521835 :RTO002: 2 15.031007 0.000000 304.051645 319.082653 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1977857 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8923989 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5374067 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16500 0.99847 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0343767 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8903331 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376451 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016464 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001923 :DIS : CHARGE DISTANCE ( 0.0016464 for atom 1 spin 1) 0.0006770 :BIG check (qbig,qrms,qtot) 0.549D-03 0.681D-03 0.677D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.73141 DISTAN 0.475D-02 % :CHARG: CLM CHARGE TOTAL 14.60722 DISTAN 0.254D-02 % :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.195D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 119 :INFO : Bounds 0.764D-01 0.200D+00 0.422D+00 0.764D-01 :DIRM : MEMORY 8/8 RESCALE 1.948 RED 0.775 PRED 0.200 NEXT 0.237 :INFO : DMIXM and Projections 0.764D-01 0.237D+00 :DIRP : |BROYD|= 0.463D-03 |PRATT|= 0.499D-03 ANGLE= 132.4 DEGREES :DIRB : |BROYD|= 0.180D-02 |PRATT|= 0.140D-02 ANGLE= 128.8 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0344861 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8901688 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376726 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12419193 ------- UO2.scf0 -------- --------- :ITE149:149. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14679E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75373E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5331813E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5331813E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124824E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124824E-02 :DEN : DENSITY INTEGRALS = -20903.18107909 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84525 -2.84525 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53006 -2.84525 -0.68481 v5,v5c,v5x -3.53006 -2.84525 -0.68481 :VZERY:v0,v0c,v0x -0.80572 0.00000 -0.80572 v5,v5c,v5x -0.80572 0.00000 -0.80572 :VZERX:v0,v0c,v0x -0.80572 0.00000 -0.80572 v5,v5c,v5x -0.80572 0.00000 -0.80572 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4425 E(BOTTOM)= -2.959 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3957186 -0.6082614 -0.5551294 -0.5551294 -0.5551294 :EIG00006: -0.5096676 0.3278285 0.3278285 0.3278285 0.5601361 :EIG00011: 0.5601361 0.5601361 0.8890804 0.8890804 0.8890804 :EIG00016: 0.9288616 0.9601748 0.9601748 0.9601748 1.0302646 :EIG00021: 1.0559790 1.0559790 1.5869180 1.5869180 1.5869180 :EIG00026: 1.7906011 1.7906011 1.7906011 2.1793307 2.5129986 :EIG00031: 2.5129986 2.5671066 2.5671066 2.5671066 3.0440215 :EIG00036: 3.0440215 3.0440215 3.1666381 3.1666381 3.1666381 :EIG00041: 3.2661528 3.5598441 3.5598441 3.6892022 3.6892022 :EIG00046: 3.6892022 3.7018543 3.7018543 3.7018543 3.7089809 :EIG00051: 3.7089809 3.8449278 4.0125507 4.0270722 4.0270722 :EIG00056: 4.0270722 4.0925494 4.0925494 4.0925494 4.2864472 :EIG00061: 4.2864472 4.2864472 4.4346877 4.4346877 4.4346877 :EIG00066: 4.7328958 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3957186 -2.3957186 -1.0690859 -1.0690859 -0.6082614 -0.6082614 -0.5096710 -0.5096710 -0.3982294 -0.3982294 -0.3982294 -0.3982294 0.3258683 0.3258683 0.3258683 0.3258683 0.3310078 0.3310078 0.5530577 0.5530577 0.5622647 0.5622647 0.5622647 0.5622647 0.8627469 0.8627469 0.8820123 0.8820123 0.8820123 0.8820123 0.9455211 0.9455211 0.9633696 0.9633696 0.9633696 0.9633696 0.9760628 0.9760628 1.0302646 1.0302646 1.0542951 1.0542951 1.0542951 1.0542951 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.897989 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2182 0.4928 2.1831 0.0000 0.0000 0.0000 0.1112 0.3980 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3728 4.8474 -0.6580 0.0346 -0.5080 0.0151 -0.4787 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4611 0.3708 0.5034 0.4582 0.4380 2.1680 0.8199 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537322 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5947 0.0597 0.0171 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8374 -0.5562 0.1336 -0.5278 0.0271 -0.6707 0.0087 -0.7511 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: 0.0218 0.5137 4.4611 0.4903 0.0326 0.5722 0.0083 0.6020 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.168807 :SUM : SUM OF EIGENVALUES = -3.105424967 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96335022755 = 15.7663334532 sum_i Sigma_oo(i)*n(i)/2= 15.2403102065 *n/2= 17.2088259245 :EORB -0.532532688097 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.696592211 Ry :2S 001: 2S -1588.896529159 Ry :2PP001: 2P* -1531.626834838 Ry :2P 001: 2P -1250.140385182 Ry :3S 001: 3S -400.291152345 Ry :3PP001: 3P* -374.362034220 Ry :3P 001: 3P -309.501170366 Ry :3DD001: 3D* -268.633798054 Ry :3D 001: 3D -255.484015148 Ry :4S 001: 4S -101.220128491 Ry :4PP001: 4P* -89.556707283 Ry :4P 001: 4P -72.647178306 Ry :4DD001: 4D* -54.129156975 Ry :4D 001: 4D -51.021461828 Ry :5S 001: 5S -21.665302832 Ry :5PP001: 5P* -17.145830345 Ry :5P 001: 5P -13.144644498 Ry :4FF001: 4F* -26.693802525 Ry :4F 001: 4F -25.884229647 Ry :5DD001: 5D* -6.542144092 Ry :5D 001: 5D -5.947309146 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368884039 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.790311 0.000000 7235096.688372 7238614.478683 :RTO002: 2 15.030895 0.000000 304.051652 319.082547 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1978407 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8926736 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5373224 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16516 0.99847 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0344861 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8901688 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376726 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019744 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002899 :DIS : CHARGE DISTANCE ( 0.0019744 for atom 1 spin 1) 0.0008514 :BIG check (qbig,qrms,qtot) 0.658D-03 0.823D-03 0.851D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.73180 DISTAN 0.533D-02 % :CHARG: CLM CHARGE TOTAL 14.60722 DISTAN 0.294D-02 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.199D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 120 :INFO : Bounds 0.663D-01 0.200D+00 0.533D+00 0.663D-01 :DIRM : MEMORY 8/8 RESCALE 1.989 RED 1.152 PRED 0.237 NEXT 0.188 :INFO : DMIXM and Projections 0.663D-01 0.188D+00 :DIRP : |BROYD|= 0.649D-03 |PRATT|= 0.496D-03 ANGLE= 157.0 DEGREES :DIRB : |BROYD|= 0.174D-02 |PRATT|= 0.141D-02 ANGLE= 142.8 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0346509 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8900008 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376742 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12407530 ------- UO2.scf0 -------- --------- :ITE150:150. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14680E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75377E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5331279E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5331279E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124668E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124668E-02 :DEN : DENSITY INTEGRALS = -20903.17847660 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84537 -2.84537 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53020 -2.84537 -0.68484 v5,v5c,v5x -3.53020 -2.84537 -0.68484 :VZERY:v0,v0c,v0x -0.80573 0.00000 -0.80573 v5,v5c,v5x -0.80573 0.00000 -0.80573 :VZERX:v0,v0c,v0x -0.80573 0.00000 -0.80573 v5,v5c,v5x -0.80573 0.00000 -0.80573 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4425 E(BOTTOM)= -2.959 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3957525 -0.6082289 -0.5551477 -0.5551477 -0.5551477 :EIG00006: -0.5096332 0.3278575 0.3278575 0.3278575 0.5601569 :EIG00011: 0.5601569 0.5601569 0.8890418 0.8890418 0.8890418 :EIG00016: 0.9288301 0.9601458 0.9601458 0.9601458 1.0302863 :EIG00021: 1.0559867 1.0559867 1.5869295 1.5869295 1.5869295 :EIG00026: 1.7906191 1.7906191 1.7906191 2.1793389 2.5130147 :EIG00031: 2.5130147 2.5671340 2.5671340 2.5671340 3.0440345 :EIG00036: 3.0440345 3.0440345 3.1666525 3.1666525 3.1666525 :EIG00041: 3.2661756 3.5598544 3.5598544 3.6892179 3.6892179 :EIG00046: 3.6892179 3.7018773 3.7018773 3.7018773 3.7090157 :EIG00051: 3.7090157 3.8449421 4.0125566 4.0270992 4.0270992 :EIG00056: 4.0270992 4.0925742 4.0925742 4.0925742 4.2864649 :EIG00061: 4.2864649 4.2864649 4.4346906 4.4346906 4.4346906 :EIG00066: 4.7329165 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3957525 -2.3957525 -1.0691122 -1.0691122 -0.6082289 -0.6082289 -0.5096365 -0.5096365 -0.3982447 -0.3982447 -0.3982447 -0.3982447 0.3258971 0.3258971 0.3258971 0.3258971 0.3310371 0.3310371 0.5530811 0.5530811 0.5622837 0.5622837 0.5622837 0.5622837 0.8627090 0.8627090 0.8819757 0.8819757 0.8819757 0.8819757 0.9454886 0.9454886 0.9633396 0.9633396 0.9633396 0.9633396 0.9760332 0.9760332 1.0302863 1.0302863 1.0543028 1.0543028 1.0543028 1.0543028 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.898243 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2182 0.4929 2.1833 0.0000 0.0000 0.0000 0.1112 0.3980 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3728 4.8474 -0.6580 0.0346 -0.5079 0.0151 -0.4787 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4610 0.3708 0.5034 0.4583 0.4380 2.1682 0.8198 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537274 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5947 0.0597 0.0171 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8374 -0.5561 0.1336 -0.5278 0.0271 -0.6707 0.0087 -0.7511 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: 0.0218 0.5138 4.4611 0.4904 0.0326 0.5722 0.0083 0.6020 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.168965 :SUM : SUM OF EIGENVALUES = -3.105071284 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96335022755 = 15.7663334532 sum_i Sigma_oo(i)*n(i)/2= 15.2403102065 *n/2= 17.2088259245 :EORB -0.532532688097 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.696583739 Ry :2S 001: 2S -1588.896533977 Ry :2PP001: 2P* -1531.626836477 Ry :2P 001: 2P -1250.140389855 Ry :3S 001: 3S -400.291177562 Ry :3PP001: 3P* -374.362057801 Ry :3P 001: 3P -309.501196881 Ry :3DD001: 3D* -268.633821112 Ry :3D 001: 3D -255.484039205 Ry :4S 001: 4S -101.220171222 Ry :4PP001: 4P* -89.556749749 Ry :4P 001: 4P -72.647223262 Ry :4DD001: 4D* -54.129201576 Ry :4D 001: 4D -51.021507172 Ry :5S 001: 5S -21.665361527 Ry :5PP001: 5P* -17.145889186 Ry :5P 001: 5P -13.144703690 Ry :4FF001: 4F* -26.693847740 Ry :4F 001: 4F -25.884275224 Ry :5DD001: 5D* -6.542201895 Ry :5D 001: 5D -5.947366475 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368858346 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.821175 0.000000 7235096.653095 7238614.474270 :RTO002: 2 15.030867 0.000000 304.051671 319.082538 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1978424 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8929272 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5372738 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16532 0.99847 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0346509 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8900008 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376742 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023013 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003306 :DIS : CHARGE DISTANCE ( 0.0023013 for atom 1 spin 1) 0.0009875 :BIG check (qbig,qrms,qtot) 0.767D-03 0.959D-03 0.988D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.73256 DISTAN 0.611D-02 % :CHARG: CLM CHARGE TOTAL 14.60721 DISTAN 0.336D-02 % :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.203D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 121 :INFO : Bounds 0.580D-01 0.200D+00 0.717D+00 0.580D-01 :DIRM : MEMORY 8/8 RESCALE 2.032 RED 1.144 PRED 0.188 NEXT 0.139 :INFO : DMIXM and Projections 0.580D-01 0.139D+00 :DIRP : |BROYD|= 0.270D-02 |PRATT|= 0.507D-03 ANGLE= 165.6 DEGREES :DIRB : |BROYD|= 0.731D-02 |PRATT|= 0.141D-02 ANGLE= 146.5 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0353347 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8893624 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376515 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12395486 ------- UO2.scf0 -------- --------- :ITE151:151. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14686E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75393E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5327821E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5327821E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124115E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124115E-02 :DEN : DENSITY INTEGRALS = -20903.16133793 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84586 -2.84586 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53076 -2.84586 -0.68490 v5,v5c,v5x -3.53076 -2.84586 -0.68490 :VZERY:v0,v0c,v0x -0.80580 0.00000 -0.80580 v5,v5c,v5x -0.80580 0.00000 -0.80580 :VZERX:v0,v0c,v0x -0.80580 0.00000 -0.80580 v5,v5c,v5x -0.80580 0.00000 -0.80580 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4430 E(BOTTOM)= -2.960 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3958833 -0.6081167 -0.5552143 -0.5552143 -0.5552143 :EIG00006: -0.5095156 0.3279617 0.3279617 0.3279617 0.5602257 :EIG00011: 0.5602257 0.5602257 0.8888896 0.8888896 0.8888896 :EIG00016: 0.9287044 0.9600234 0.9600234 0.9600234 1.0303804 :EIG00021: 1.0560215 1.0560215 1.5869679 1.5869679 1.5869679 :EIG00026: 1.7906940 1.7906940 1.7906940 2.1793942 2.5130788 :EIG00031: 2.5130788 2.5672394 2.5672394 2.5672394 3.0440835 :EIG00036: 3.0440835 3.0440835 3.1667093 3.1667093 3.1667093 :EIG00041: 3.2662564 3.5599053 3.5599053 3.6892845 3.6892845 :EIG00046: 3.6892845 3.7019649 3.7019649 3.7019649 3.7091495 :EIG00051: 3.7091495 3.8450005 4.0126048 4.0272127 4.0272127 :EIG00056: 4.0272127 4.0926759 4.0926759 4.0926759 4.2865360 :EIG00061: 4.2865360 4.2865360 4.4347158 4.4347158 4.4347158 :EIG00066: 4.7329951 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3958833 -2.3958833 -1.0692116 -1.0692116 -0.6081167 -0.6081167 -0.5095189 -0.5095189 -0.3982998 -0.3982998 -0.3982998 -0.3982998 0.3260008 0.3260008 0.3260008 0.3260008 0.3311421 0.3311421 0.5531593 0.5531593 0.5623462 0.5623462 0.5623462 0.5623462 0.8625593 0.8625593 0.8818296 0.8818296 0.8818296 0.8818296 0.9453596 0.9453596 0.9632143 0.9632143 0.9632143 0.9632143 0.9759091 0.9759091 1.0303804 1.0303804 1.0543373 1.0543373 1.0543373 1.0543373 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.899205 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2183 0.4929 2.1841 0.0000 0.0000 0.0000 0.1113 0.3981 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3730 4.8476 -0.6581 0.0346 -0.5078 0.0151 -0.4786 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4612 0.3707 0.5035 0.4583 0.4381 2.1689 0.8197 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537129 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5946 0.0597 0.0171 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8374 -0.5560 0.1335 -0.5279 0.0271 -0.6707 0.0087 -0.7511 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: 0.0218 0.5138 4.4610 0.4904 0.0326 0.5723 0.0083 0.6020 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.169584 :SUM : SUM OF EIGENVALUES = -3.103889066 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96335022755 = 15.7663334532 sum_i Sigma_oo(i)*n(i)/2= 15.2403102065 *n/2= 17.2088259245 :EORB -0.532532688097 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.696727627 Ry :2S 001: 2S -1588.896711395 Ry :2PP001: 2P* -1531.627006007 Ry :2P 001: 2P -1250.140566908 Ry :3S 001: 3S -400.291400215 Ry :3PP001: 3P* -374.362277191 Ry :3P 001: 3P -309.501421534 Ry :3DD001: 3D* -268.634039568 Ry :3D 001: 3D -255.484259646 Ry :4S 001: 4S -101.220415333 Ry :4PP001: 4P* -89.556993439 Ry :4P 001: 4P -72.647469572 Ry :4DD001: 4D* -54.129447618 Ry :4D 001: 4D -51.021754084 Ry :5S 001: 5S -21.665623076 Ry :5PP001: 5P* -17.146149346 Ry :5P 001: 5P -13.144959496 Ry :4FF001: 4F* -26.694096387 Ry :4F 001: 4F -25.884524253 Ry :5DD001: 5D* -6.542446993 Ry :5D 001: 5D -5.947608176 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368805305 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.930385 0.000000 7235096.598608 7238614.528993 :RTO002: 2 15.030878 0.000000 304.051773 319.082651 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1977885 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8938898 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5371294 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16594 0.99847 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0353347 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8893624 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376515 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0035522 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004174 :DIS : CHARGE DISTANCE ( 0.0035522 for atom 1 spin 1) 0.0014623 :BIG check (qbig,qrms,qtot) 0.118D-02 0.147D-02 0.146D-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 12.73591 DISTAN 0.934D-02 % :CHARG: CLM CHARGE TOTAL 14.60719 DISTAN 0.507D-02 % :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.208D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 122 :INFO : Bounds 0.383D-01 0.200D+00 0.982D+00 0.383D-01 :DIRM : MEMORY 8/8 RESCALE 2.077 RED 1.513 PRED 0.139 NEXT 0.102 :INFO : DMIXM and Projections 0.383D-01 0.102D+00 :DIRP : |BROYD|= 0.300D-02 |PRATT|= 0.524D-03 ANGLE= 10.5 DEGREES :DIRB : |BROYD|= 0.795D-02 |PRATT|= 0.142D-02 ANGLE= 31.7 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0345917 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8900401 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376841 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12349870 ------- UO2.scf0 -------- --------- :ITE152:152. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14680E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75376E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5331617E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5331617E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124698E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124698E-02 :DEN : DENSITY INTEGRALS = -20903.18066729 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84533 -2.84533 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53016 -2.84533 -0.68483 v5,v5c,v5x -3.53016 -2.84533 -0.68483 :VZERY:v0,v0c,v0x -0.80573 0.00000 -0.80573 v5,v5c,v5x -0.80573 0.00000 -0.80573 :VZERX:v0,v0c,v0x -0.80573 0.00000 -0.80573 v5,v5c,v5x -0.80573 0.00000 -0.80573 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4425 E(BOTTOM)= -2.959 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3957456 -0.6082332 -0.5551453 -0.5551453 -0.5551453 :EIG00006: -0.5096373 0.3278523 0.3278523 0.3278523 0.5601547 :EIG00011: 0.5601547 0.5601547 0.8890506 0.8890506 0.8890506 :EIG00016: 0.9288367 0.9601545 0.9601545 0.9601545 1.0302783 :EIG00021: 1.0559827 1.0559827 1.5869278 1.5869278 1.5869278 :EIG00026: 1.7906128 1.7906128 1.7906128 2.1793312 2.5130097 :EIG00031: 2.5130097 2.5671268 2.5671268 2.5671268 3.0440309 :EIG00036: 3.0440309 3.0440309 3.1666477 3.1666477 3.1666477 :EIG00041: 3.2661712 3.5598484 3.5598484 3.6892118 3.6892118 :EIG00046: 3.6892118 3.7018712 3.7018712 3.7018712 3.7090071 :EIG00051: 3.7090071 3.8449371 4.0125488 4.0270900 4.0270900 :EIG00056: 4.0270900 4.0925659 4.0925659 4.0925659 4.2864590 :EIG00061: 4.2864590 4.2864590 4.4346859 4.4346859 4.4346859 :EIG00066: 4.7329106 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3957456 -2.3957456 -1.0691076 -1.0691076 -0.6082332 -0.6082332 -0.5096406 -0.5096406 -0.3982431 -0.3982431 -0.3982431 -0.3982431 0.3258919 0.3258919 0.3258919 0.3258919 0.3310319 0.3310319 0.5530784 0.5530784 0.5622818 0.5622818 0.5622819 0.5622819 0.8627176 0.8627176 0.8819844 0.8819844 0.8819844 0.8819844 0.9454955 0.9454955 0.9633482 0.9633482 0.9633482 0.9633482 0.9760418 0.9760418 1.0302783 1.0302783 1.0542988 1.0542988 1.0542988 1.0542988 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.898185 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2182 0.4929 2.1833 0.0000 0.0000 0.0000 0.1112 0.3980 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3728 4.8474 -0.6580 0.0346 -0.5079 0.0151 -0.4787 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4611 0.3708 0.5034 0.4583 0.4380 2.1681 0.8198 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537271 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5947 0.0597 0.0171 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8374 -0.5561 0.1336 -0.5278 0.0271 -0.6707 0.0087 -0.7511 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: 0.0218 0.5137 4.4611 0.4903 0.0326 0.5723 0.0083 0.6020 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.168923 :SUM : SUM OF EIGENVALUES = -3.105127545 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96335022755 = 15.7663334532 sum_i Sigma_oo(i)*n(i)/2= 15.2403102065 *n/2= 17.2088259245 :EORB -0.532532688097 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.696545390 Ry :2S 001: 2S -1588.896496558 Ry :2PP001: 2P* -1531.626798808 Ry :2P 001: 2P -1250.140352428 Ry :3S 001: 3S -400.291143125 Ry :3PP001: 3P* -374.362023037 Ry :3P 001: 3P -309.501162852 Ry :3DD001: 3D* -268.633786216 Ry :3D 001: 3D -255.484004512 Ry :4S 001: 4S -101.220143670 Ry :4PP001: 4P* -89.556722115 Ry :4P 001: 4P -72.647196729 Ry :4DD001: 4D* -54.129174860 Ry :4D 001: 4D -51.021480761 Ry :5S 001: 5S -21.665340743 Ry :5PP001: 5P* -17.145868819 Ry :5P 001: 5P -13.144684562 Ry :4FF001: 4F* -26.693820800 Ry :4F 001: 4F -25.884248444 Ry :5DD001: 5D* -6.542184323 Ry :5D 001: 5D -5.947349377 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368852019 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.813255 0.000000 7235096.642002 7238614.455257 :RTO002: 2 15.030835 0.000000 304.051661 319.082496 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1978644 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8928692 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5372710 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16528 0.99847 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0345917 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8900401 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376841 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022247 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003464 :DIS : CHARGE DISTANCE ( 0.0022247 for atom 1 spin 1) 0.0009725 :BIG check (qbig,qrms,qtot) 0.742D-03 0.930D-03 0.973D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.73225 DISTAN 0.585D-02 % :CHARG: CLM CHARGE TOTAL 14.60722 DISTAN 0.324D-02 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.213D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 123 :INFO : Bounds 0.602D-01 0.200D+00 0.145D+01 0.602D-01 :DIRM : MEMORY 8/8 RESCALE 2.127 RED 0.636 PRED 0.102 NEXT 0.069 :INFO : DMIXM and Projections 0.602D-01 0.690D-01 :DIRP : |BROYD|= 0.179D-02 |PRATT|= 0.529D-03 ANGLE= 150.4 DEGREES :DIRB : |BROYD|= 0.297D-02 |PRATT|= 0.142D-02 ANGLE= 132.6 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0349673 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8897957 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376185 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12398826 ------- UO2.scf0 -------- --------- :ITE153:153. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14684E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75383E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5333353E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5333353E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124432E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124432E-02 :DEN : DENSITY INTEGRALS = -20903.17804288 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84546 -2.84546 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53034 -2.84546 -0.68488 v5,v5c,v5x -3.53034 -2.84546 -0.68488 :VZERY:v0,v0c,v0x -0.80577 0.00000 -0.80577 v5,v5c,v5x -0.80577 0.00000 -0.80577 :VZERX:v0,v0c,v0x -0.80577 0.00000 -0.80577 v5,v5c,v5x -0.80577 0.00000 -0.80577 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4425 E(BOTTOM)= -2.959 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3957655 -0.6081905 -0.5551451 -0.5551451 -0.5551451 :EIG00006: -0.5095949 0.3278966 0.3278966 0.3278966 0.5601870 :EIG00011: 0.5601870 0.5601870 0.8890228 0.8890228 0.8890228 :EIG00016: 0.9288230 0.9601345 0.9601345 0.9601345 1.0303234 :EIG00021: 1.0560159 1.0560159 1.5869538 1.5869538 1.5869538 :EIG00026: 1.7906575 1.7906575 1.7906575 2.1793585 2.5130512 :EIG00031: 2.5130512 2.5671810 2.5671810 2.5671810 3.0440649 :EIG00036: 3.0440649 3.0440649 3.1666895 3.1666895 3.1666895 :EIG00041: 3.2662161 3.5598857 3.5598857 3.6892547 3.6892547 :EIG00046: 3.6892547 3.7019192 3.7019192 3.7019192 3.7090668 :EIG00051: 3.7090668 3.8449783 4.0125792 4.0271450 4.0271450 :EIG00056: 4.0271450 4.0926194 4.0926194 4.0926194 4.2865045 :EIG00061: 4.2865045 4.2865045 4.4347152 4.4347152 4.4347152 :EIG00066: 4.7329632 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3957655 -2.3957655 -1.0691176 -1.0691176 -0.6081905 -0.6081905 -0.5095982 -0.5095982 -0.3982393 -0.3982393 -0.3982393 -0.3982393 0.3259362 0.3259362 0.3259362 0.3259362 0.3310764 0.3310764 0.5531129 0.5531129 0.5623126 0.5623126 0.5623126 0.5623126 0.8626919 0.8626919 0.8819581 0.8819581 0.8819581 0.8819581 0.9454796 0.9454796 0.9633274 0.9633274 0.9633274 0.9633274 0.9760218 0.9760218 1.0303234 1.0303234 1.0543318 1.0543318 1.0543318 1.0543318 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.898386 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2182 0.4929 2.1834 0.0000 0.0000 0.0000 0.1112 0.3980 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3729 4.8475 -0.6580 0.0346 -0.5079 0.0151 -0.4787 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4611 0.3708 0.5034 0.4583 0.4381 2.1683 0.8198 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537261 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5947 0.0597 0.0171 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8374 -0.5561 0.1336 -0.5278 0.0271 -0.6707 0.0087 -0.7511 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: 0.0218 0.5138 4.4611 0.4904 0.0326 0.5723 0.0083 0.6020 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.169029 :SUM : SUM OF EIGENVALUES = -3.104470973 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96335022755 = 15.7663334532 sum_i Sigma_oo(i)*n(i)/2= 15.2403102065 *n/2= 17.2088259245 :EORB -0.532532688097 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.696545988 Ry :2S 001: 2S -1588.896512158 Ry :2PP001: 2P* -1531.626810766 Ry :2P 001: 2P -1250.140367799 Ry :3S 001: 3S -400.291179606 Ry :3PP001: 3P* -374.362057936 Ry :3P 001: 3P -309.501200353 Ry :3DD001: 3D* -268.633820664 Ry :3D 001: 3D -255.484039907 Ry :4S 001: 4S -101.220191433 Ry :4PP001: 4P* -89.556769659 Ry :4P 001: 4P -72.647245473 Ry :4DD001: 4D* -54.129223458 Ry :4D 001: 4D -51.021529754 Ry :5S 001: 5S -21.665397520 Ry :5PP001: 5P* -17.145925400 Ry :5P 001: 5P -13.144740535 Ry :4FF001: 4F* -26.693870533 Ry :4F 001: 4F -25.884298367 Ry :5DD001: 5D* -6.542237599 Ry :5D 001: 5D -5.947401787 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368829065 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.848915 0.000000 7235096.617930 7238614.466845 :RTO002: 2 15.030923 0.000000 304.051637 319.082561 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1977895 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8930706 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5372607 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16538 0.99847 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0349673 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8897957 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025622 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003019 :DIS : CHARGE DISTANCE ( 0.0025622 for atom 1 spin 1) 0.0010554 :BIG check (qbig,qrms,qtot) 0.854D-03 0.106D-02 0.106D-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 12.73395 DISTAN 0.717D-02 % :CHARG: CLM CHARGE TOTAL 14.60721 DISTAN 0.366D-02 % :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.217D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 124 :INFO : Bounds 0.525D-01 0.200D+00 0.232D+01 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 2.171 RED 1.146 PRED 0.069 NEXT 0.043 :INFO : DMIXM and Projections 0.525D-01 0.432D-01 :DIRP : |BROYD|= 0.123D-02 |PRATT|= 0.577D-03 ANGLE= 132.6 DEGREES :DIRB : |BROYD|= 0.215D-02 |PRATT|= 0.143D-02 ANGLE= 111.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0351600 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8897157 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5375622 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12392608 ------- UO2.scf0 -------- --------- :ITE154:154. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14686E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75386E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336479E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336479E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124391E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124391E-02 :DEN : DENSITY INTEGRALS = -20903.18115613 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84544 -2.84544 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53036 -2.84544 -0.68491 v5,v5c,v5x -3.53036 -2.84544 -0.68491 :VZERY:v0,v0c,v0x -0.80579 0.00000 -0.80579 v5,v5c,v5x -0.80579 0.00000 -0.80579 :VZERX:v0,v0c,v0x -0.80579 0.00000 -0.80579 v5,v5c,v5x -0.80579 0.00000 -0.80579 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4425 E(BOTTOM)= -2.959 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3957512 -0.6081780 -0.5551293 -0.5551293 -0.5551293 :EIG00006: -0.5095838 0.3279123 0.3279123 0.3279123 0.5601998 :EIG00011: 0.5601998 0.5601998 0.8890372 0.8890372 0.8890372 :EIG00016: 0.9288525 0.9601466 0.9601466 0.9601466 1.0303340 :EIG00021: 1.0560352 1.0560352 1.5869689 1.5869689 1.5869689 :EIG00026: 1.7906762 1.7906762 1.7906762 2.1793549 2.5130725 :EIG00031: 2.5130725 2.5672056 2.5672056 2.5672056 3.0440834 :EIG00036: 3.0440834 3.0440834 3.1667139 3.1667139 3.1667139 :EIG00041: 3.2662401 3.5599016 3.5599016 3.6892761 3.6892761 :EIG00046: 3.6892761 3.7019426 3.7019426 3.7019426 3.7090891 :EIG00051: 3.7090891 3.8450012 4.0125817 4.0271625 4.0271625 :EIG00056: 4.0271625 4.0926415 4.0926415 4.0926415 4.2865281 :EIG00061: 4.2865281 4.2865281 4.4347267 4.4347267 4.4347267 :EIG00066: 4.7329954 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3957512 -2.3957512 -1.0691026 -1.0691026 -0.6081780 -0.6081780 -0.5095871 -0.5095871 -0.3982232 -0.3982232 -0.3982232 -0.3982232 0.3259519 0.3259519 0.3259519 0.3259519 0.3310920 0.3310920 0.5531257 0.5531257 0.5623255 0.5623255 0.5623255 0.5623255 0.8627094 0.8627094 0.8819721 0.8819721 0.8819721 0.8819721 0.9455059 0.9455059 0.9633398 0.9633398 0.9633398 0.9633398 0.9760340 0.9760340 1.0303340 1.0303340 1.0543511 1.0543511 1.0543511 1.0543511 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.898314 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2182 0.4929 2.1834 0.0000 0.0000 0.0000 0.1112 0.3980 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3728 4.8475 -0.6580 0.0346 -0.5079 0.0151 -0.4786 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4611 0.3707 0.5035 0.4583 0.4381 2.1682 0.8198 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537280 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5947 0.0597 0.0171 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8375 -0.5561 0.1336 -0.5278 0.0271 -0.6707 0.0087 -0.7511 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: 0.0218 0.5137 4.4611 0.4904 0.0326 0.5723 0.0083 0.6020 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.168960 :SUM : SUM OF EIGENVALUES = -3.104161794 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96335022755 = 15.7663334532 sum_i Sigma_oo(i)*n(i)/2= 15.2403102065 *n/2= 17.2088259245 :EORB -0.532532688097 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.696482771 Ry :2S 001: 2S -1588.896457567 Ry :2PP001: 2P* -1531.626754016 Ry :2P 001: 2P -1250.140313034 Ry :3S 001: 3S -400.291137808 Ry :3PP001: 3P* -374.362015066 Ry :3P 001: 3P -309.501159354 Ry :3DD001: 3D* -268.633777496 Ry :3D 001: 3D -255.483997368 Ry :4S 001: 4S -101.220159480 Ry :4PP001: 4P* -89.556737535 Ry :4P 001: 4P -72.647214384 Ry :4DD001: 4D* -54.129192219 Ry :4D 001: 4D -51.021498835 Ry :5S 001: 5S -21.665374550 Ry :5PP001: 5P* -17.145903025 Ry :5P 001: 5P -13.144719979 Ry :4FF001: 4F* -26.693839828 Ry :4F 001: 4F -25.884267836 Ry :5DD001: 5D* -6.542218672 Ry :5D 001: 5D -5.947383341 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368815404 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.847352 0.000000 7235096.599436 7238614.446788 :RTO002: 2 15.030997 0.000000 304.051573 319.082570 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1977537 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8929984 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5372804 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16531 0.99847 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0351600 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8897157 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5375622 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025508 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002493 :DIS : CHARGE DISTANCE ( 0.0025508 for atom 1 spin 1) 0.0010165 :BIG check (qbig,qrms,qtot) 0.850D-03 0.105D-02 0.102D-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 12.73457 DISTAN 0.759D-02 % :CHARG: CLM CHARGE TOTAL 14.60720 DISTAN 0.369D-02 % :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.221D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 125 :INFO : Bounds 0.518D-01 0.200D+00 0.236D+01 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 2.212 RED 1.015 PRED 0.043 NEXT 0.042 :INFO : DMIXM and Projections 0.518D-01 0.423D-01 :DIRP : |BROYD|= 0.919D-03 |PRATT|= 0.613D-03 ANGLE= 174.9 DEGREES :DIRB : |BROYD|= 0.202D-02 |PRATT|= 0.143D-02 ANGLE= 156.2 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0353553 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8895410 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5375518 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12399534 ------- UO2.scf0 -------- --------- :ITE155:155. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14688E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75390E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5335818E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5335818E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124319E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124319E-02 :DEN : DENSITY INTEGRALS = -20903.17296672 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84559 -2.84559 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53052 -2.84559 -0.68492 v5,v5c,v5x -3.53052 -2.84559 -0.68492 :VZERY:v0,v0c,v0x -0.80581 0.00000 -0.80581 v5,v5c,v5x -0.80581 0.00000 -0.80581 :VZERX:v0,v0c,v0x -0.80581 0.00000 -0.80581 v5,v5c,v5x -0.80581 0.00000 -0.80581 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4425 E(BOTTOM)= -2.959 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3957904 -0.6081419 -0.5551485 -0.5551485 -0.5551485 :EIG00006: -0.5095455 0.3279454 0.3279454 0.3279454 0.5602227 :EIG00011: 0.5602227 0.5602227 0.8889892 0.8889892 0.8889892 :EIG00016: 0.9288111 0.9601095 0.9601095 0.9601095 1.0303663 :EIG00021: 1.0560464 1.0560464 1.5869826 1.5869826 1.5869826 :EIG00026: 1.7906998 1.7906998 1.7906998 2.1793790 2.5130918 :EIG00031: 2.5130918 2.5672374 2.5672374 2.5672374 3.0440989 :EIG00036: 3.0440989 3.0440989 3.1667296 3.1667296 3.1667296 :EIG00041: 3.2662644 3.5599191 3.5599191 3.6892969 3.6892969 :EIG00046: 3.6892969 3.7019685 3.7019685 3.7019685 3.7091294 :EIG00051: 3.7091294 3.8450192 4.0126040 4.0271993 4.0271993 :EIG00056: 4.0271993 4.0926728 4.0926728 4.0926728 4.2865484 :EIG00061: 4.2865484 4.2865484 4.4347380 4.4347380 4.4347380 :EIG00066: 4.7330171 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3957904 -2.3957904 -1.0691319 -1.0691319 -0.6081419 -0.6081419 -0.5095489 -0.5095489 -0.3982388 -0.3982388 -0.3982388 -0.3982388 0.3259848 0.3259848 0.3259848 0.3259848 0.3311253 0.3311253 0.5531516 0.5531516 0.5623464 0.5623464 0.5623464 0.5623464 0.8626618 0.8626618 0.8819263 0.8819263 0.8819263 0.8819263 0.9454639 0.9454639 0.9633016 0.9633016 0.9633016 0.9633016 0.9759964 0.9759964 1.0303663 1.0303663 1.0543623 1.0543623 1.0543623 1.0543623 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.898623 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2182 0.4929 2.1836 0.0000 0.0000 0.0000 0.1112 0.3980 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3729 4.8475 -0.6580 0.0346 -0.5079 0.0151 -0.4786 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4610 0.3707 0.5035 0.4583 0.4381 2.1685 0.8198 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537228 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5947 0.0597 0.0171 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8374 -0.5560 0.1336 -0.5278 0.0271 -0.6707 0.0087 -0.7511 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: 0.0218 0.5138 4.4611 0.4904 0.0326 0.5723 0.0083 0.6020 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.169153 :SUM : SUM OF EIGENVALUES = -3.103759204 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96335022755 = 15.7663334532 sum_i Sigma_oo(i)*n(i)/2= 15.2403102065 *n/2= 17.2088259245 :EORB -0.532532688097 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.696608770 Ry :2S 001: 2S -1588.896585031 Ry :2PP001: 2P* -1531.626881201 Ry :2P 001: 2P -1250.140440472 Ry :3S 001: 3S -400.291263187 Ry :3PP001: 3P* -374.362140867 Ry :3P 001: 3P -309.501283974 Ry :3DD001: 3D* -268.633903504 Ry :3D 001: 3D -255.484123111 Ry :4S 001: 4S -101.220270451 Ry :4PP001: 4P* -89.556848651 Ry :4P 001: 4P -72.647323022 Ry :4DD001: 4D* -54.129301257 Ry :4D 001: 4D -51.021607194 Ry :5S 001: 5S -21.665468865 Ry :5PP001: 5P* -17.145995909 Ry :5P 001: 5P -13.144808618 Ry :4FF001: 4F* -26.693949661 Ry :4F 001: 4F -25.884377308 Ry :5DD001: 5D* -6.542301451 Ry :5D 001: 5D -5.947464331 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368783301 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.888352 0.000000 7235096.622967 7238614.511319 :RTO002: 2 15.030973 0.000000 304.051581 319.082554 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1977421 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8933074 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5372285 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16551 0.99847 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0353553 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8895410 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5375518 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029216 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002842 :DIS : CHARGE DISTANCE ( 0.0029216 for atom 1 spin 1) 0.0011634 :BIG check (qbig,qrms,qtot) 0.974D-03 0.120D-02 0.116D-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 12.73564 DISTAN 0.862D-02 % :CHARG: CLM CHARGE TOTAL 14.60719 DISTAN 0.421D-02 % :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.224D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 126 :INFO : Bounds 0.454D-01 0.200D+00 0.135D+01 0.454D-01 :DIRM : MEMORY 8/8 RESCALE 2.236 RED 1.140 PRED 0.042 NEXT 0.074 :INFO : DMIXM and Projections 0.454D-01 0.741D-01 :DIRP : |BROYD|= 0.730D-02 |PRATT|= 0.618D-03 ANGLE= 7.8 DEGREES :DIRB : |BROYD|= 0.177D-01 |PRATT|= 0.143D-02 ANGLE= 28.6 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0337650 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8910070 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376140 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12385112 ------- UO2.scf0 -------- --------- :ITE156:156. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14673E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75354E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5341577E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5341577E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6125049E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6125049E-02 :DEN : DENSITY INTEGRALS = -20903.22513262 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84444 -2.84444 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52923 -2.84444 -0.68479 v5,v5c,v5x -3.52923 -2.84444 -0.68479 :VZERY:v0,v0c,v0x -0.80566 0.00000 -0.80566 v5,v5c,v5x -0.80566 0.00000 -0.80566 :VZERX:v0,v0c,v0x -0.80566 0.00000 -0.80566 v5,v5c,v5x -0.80566 0.00000 -0.80566 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4420 E(BOTTOM)= -2.959 E(TOP)= -1.925 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3954768 -0.6084280 -0.5549903 -0.5549903 -0.5549903 :EIG00006: -0.5098481 0.3276836 0.3276836 0.3276836 0.5600432 :EIG00011: 0.5600432 0.5600432 0.8893611 0.8893611 0.8893611 :EIG00016: 0.9291139 0.9604028 0.9604028 0.9604028 1.0301319 :EIG00021: 1.0559648 1.0559648 1.5868771 1.5868771 1.5868771 :EIG00026: 1.7905216 1.7905216 1.7905216 2.1792309 2.5129408 :EIG00031: 2.5129408 2.5669835 2.5669835 2.5669835 3.0439782 :EIG00036: 3.0439782 3.0439782 3.1666011 3.1666011 3.1666011 :EIG00041: 3.2660654 3.5597965 3.5597965 3.6891380 3.6891380 :EIG00046: 3.6891380 3.7017597 3.7017597 3.7017597 3.7088072 :EIG00051: 3.7088072 3.8448790 4.0124709 4.0269217 4.0269217 :EIG00056: 4.0269217 4.0924296 4.0924296 4.0924296 4.2863855 :EIG00061: 4.2863855 4.2863855 4.4346728 4.4346728 4.4346728 :EIG00066: 4.7328347 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3954768 -2.3954768 -1.0688947 -1.0688947 -0.6084280 -0.6084280 -0.5098515 -0.5098515 -0.3981083 -0.3981083 -0.3981083 -0.3981083 0.3257244 0.3257244 0.3257244 0.3257244 0.3308614 0.3308614 0.5529483 0.5529483 0.5621827 0.5621827 0.5621827 0.5621827 0.8630270 0.8630270 0.8822823 0.8822823 0.8822823 0.8822823 0.9457754 0.9457754 0.9636025 0.9636025 0.9636025 0.9636025 0.9762942 0.9762942 1.0301319 1.0301319 1.0542813 1.0542813 1.0542813 1.0542813 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.896226 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9882 5.2180 0.4926 2.1817 0.0000 0.0000 0.0000 0.1112 0.3979 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3726 4.8470 -0.6579 0.0346 -0.5081 0.0151 -0.4789 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4610 0.3710 0.5032 0.4581 0.4379 2.1666 0.8201 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537634 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5950 0.0597 0.0171 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8375 -0.5563 0.1337 -0.5276 0.0271 -0.6706 0.0087 -0.7510 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: 0.0218 0.5136 4.4614 0.4902 0.0326 0.5723 0.0083 0.6019 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.167632 :SUM : SUM OF EIGENVALUES = -3.106882877 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96335022755 = 15.7663334532 sum_i Sigma_oo(i)*n(i)/2= 15.2403102065 *n/2= 17.2088259245 :EORB -0.532532688097 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.695947532 Ry :2S 001: 2S -1588.895877009 Ry :2PP001: 2P* -1531.626183961 Ry :2P 001: 2P -1250.139733029 Ry :3S 001: 3S -400.290508063 Ry :3PP001: 3P* -374.361388108 Ry :3P 001: 3P -309.500529360 Ry :3DD001: 3D* -268.633151064 Ry :3D 001: 3D -255.483369276 Ry :4S 001: 4S -101.219545538 Ry :4PP001: 4P* -89.556123695 Ry :4P 001: 4P -72.646604721 Ry :4DD001: 4D* -54.128581699 Ry :4D 001: 4D -51.020889278 Ry :5S 001: 5S -21.664788140 Ry :5PP001: 5P* -17.145322278 Ry :5P 001: 5P -13.144156285 Ry :4FF001: 4F* -26.693223784 Ry :4F 001: 4F -25.883652393 Ry :5DD001: 5D* -6.541684167 Ry :5D 001: 5D -5.946857902 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.369009342 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.592112 0.000000 7235096.596221 7238614.188333 :RTO002: 2 15.031123 0.000000 304.051474 319.082597 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1978049 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8909094 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376340 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16398 0.99848 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0337650 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8910070 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376140 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001109 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000909 :DIS : CHARGE DISTANCE ( 0.0001109 for atom 1 spin 1) 0.0000976 :BIG check (qbig,qrms,qtot) 0.370D-04 0.693D-04 0.976D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.72750 DISTAN 0.794D-03 % :CHARG: CLM CHARGE TOTAL 14.60725 DISTAN 0.274D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.218D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 127 :INFO : Bounds 0.908D-01 0.200D+00 0.101D+00 0.908D-01 :DIRM : MEMORY 8/8 RESCALE 2.185 RED 0.071 PRED 0.074 NEXT 0.992 :INFO : DMIXM and Projections 0.908D-01 0.992D+00 :DIRP : |BROYD|= 0.142D-03 |PRATT|= 0.111D-03 ANGLE= 15.7 DEGREES :DIRB : |BROYD|= 0.263D-03 |PRATT|= 0.202D-03 ANGLE= 25.2 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0337650 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8910000 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376175 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12497609 ------- UO2.scf0 -------- --------- :ITE157:157. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14673E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75353E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5341399E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5341399E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124935E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124935E-02 :DEN : DENSITY INTEGRALS = -20903.22420861 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84442 -2.84442 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52923 -2.84442 -0.68480 v5,v5c,v5x -3.52923 -2.84442 -0.68480 :VZERY:v0,v0c,v0x -0.80566 0.00000 -0.80566 v5,v5c,v5x -0.80566 0.00000 -0.80566 :VZERX:v0,v0c,v0x -0.80566 0.00000 -0.80566 v5,v5c,v5x -0.80566 0.00000 -0.80566 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4420 E(BOTTOM)= -2.959 E(TOP)= -1.925 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3954825 -0.6084330 -0.5549953 -0.5549953 -0.5549953 :EIG00006: -0.5098535 0.3276792 0.3276792 0.3276792 0.5600381 :EIG00011: 0.5600381 0.5600381 0.8893551 0.8893551 0.8893551 :EIG00016: 0.9291073 0.9603968 0.9603968 0.9603968 1.0301248 :EIG00021: 1.0559615 1.0559615 1.5868714 1.5868714 1.5868714 :EIG00026: 1.7905172 1.7905172 1.7905172 2.1792190 2.5129381 :EIG00031: 2.5129381 2.5669806 2.5669806 2.5669806 3.0439734 :EIG00036: 3.0439734 3.0439734 3.1665981 3.1665981 3.1665981 :EIG00041: 3.2660613 3.5597912 3.5597912 3.6891352 3.6891352 :EIG00046: 3.6891352 3.7017568 3.7017568 3.7017568 3.7088042 :EIG00051: 3.7088042 3.8448748 4.0124595 4.0269157 4.0269157 :EIG00056: 4.0269157 4.0924263 4.0924263 4.0924263 4.2863827 :EIG00061: 4.2863827 4.2863827 4.4346631 4.4346631 4.4346631 :EIG00066: 4.7328317 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3954825 -2.3954825 -1.0689001 -1.0689001 -0.6084330 -0.6084330 -0.5098568 -0.5098568 -0.3981132 -0.3981132 -0.3981132 -0.3981132 0.3257200 0.3257200 0.3257200 0.3257200 0.3308570 0.3308570 0.5529431 0.5529431 0.5621776 0.5621776 0.5621776 0.5621776 0.8630208 0.8630208 0.8822763 0.8822763 0.8822763 0.8822763 0.9457690 0.9457690 0.9635965 0.9635965 0.9635965 0.9635965 0.9762883 0.9762883 1.0301248 1.0301248 1.0542779 1.0542779 1.0542779 1.0542779 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.878766 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9882 5.2180 0.4926 2.1643 0.0000 0.0000 0.0000 0.1112 0.3979 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3726 4.8470 -0.6579 0.0346 -0.5081 0.0151 -0.4789 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4608 0.3710 0.5033 0.4580 0.4380 2.1492 0.8200 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537561 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5951 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8375 -0.5563 0.1337 -0.5277 0.0271 -0.6706 0.0087 -0.7510 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: 0.0218 0.5136 4.4614 0.4902 0.0325 0.5718 0.0083 0.6014 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.148650 :SUM : SUM OF EIGENVALUES = -3.122901805 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96001484017 = 15.7651191472 sum_i Sigma_oo(i)*n(i)/2= 15.2367669397 *n/2= 17.1911408296 :EORB -0.531478003956 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.695956906 Ry :2S 001: 2S -1588.895887547 Ry :2PP001: 2P* -1531.626194273 Ry :2P 001: 2P -1250.139743562 Ry :3S 001: 3S -400.290519257 Ry :3PP001: 3P* -374.361399287 Ry :3P 001: 3P -309.500540495 Ry :3DD001: 3D* -268.633162266 Ry :3D 001: 3D -255.483380483 Ry :4S 001: 4S -101.219554946 Ry :4PP001: 4P* -89.556133115 Ry :4P 001: 4P -72.646613735 Ry :4DD001: 4D* -54.128590777 Ry :4D 001: 4D -51.020898245 Ry :5S 001: 5S -21.664795291 Ry :5PP001: 5P* -17.145329374 Ry :5P 001: 5P -13.144163238 Ry :4FF001: 4F* -26.693233051 Ry :4F 001: 4F -25.883661605 Ry :5DD001: 5D* -6.541690997 Ry :5D 001: 5D -5.946864695 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.369026362 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.586467 0.000000 7235096.597080 7238614.183547 :RTO002: 2 15.031039 0.000000 304.051496 319.082534 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1964302 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8734490 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5375611 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14500 0.99866 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0337650 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8910000 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376175 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0137125 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001391 :DIS : CHARGE DISTANCE ( 0.0137125 for atom 1 spin 1) 0.0046636 :BIG check (qbig,qrms,qtot) 0.457D-02 0.560D-02 0.466D-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 12.72733 DISTAN 0.451D-01 % :CHARG: CLM CHARGE TOTAL 14.60725 DISTAN 0.170D-01 % :REDuction and DMIX in Broyd: 1.0889 0.2000 :INFO : Dynamic rescale 0.214D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 128 :INFO : Bounds 0.454D-01 0.200D+00 0.566D+01 0.454D-01 :DIRM : MEMORY 8/8 RESCALE 2.140 RED 60.597 PRED 0.992 NEXT 0.018 :INFO : DMIXM and Projections 0.454D-01 0.177D-01 :DIRP : |BROYD|= 0.314D-03 |PRATT|= 0.309D-02 ANGLE= 19.2 DEGREES :DIRB : |BROYD|= 0.870D-03 |PRATT|= 0.608D-02 ANGLE= 55.6 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0338158 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8909468 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376187 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13980582 ------- UO2.scf0 -------- --------- :ITE158:158. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14673E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75355E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340981E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340981E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6125016E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6125016E-02 :DEN : DENSITY INTEGRALS = -20903.22079874 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84449 -2.84449 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52928 -2.84449 -0.68480 v5,v5c,v5x -3.52928 -2.84449 -0.68480 :VZERY:v0,v0c,v0x -0.80566 0.00000 -0.80566 v5,v5c,v5x -0.80566 0.00000 -0.80566 :VZERX:v0,v0c,v0x -0.80566 0.00000 -0.80566 v5,v5c,v5x -0.80566 0.00000 -0.80566 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4420 E(BOTTOM)= -2.959 E(TOP)= -1.925 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3954969 -0.6084173 -0.5550025 -0.5550025 -0.5550025 :EIG00006: -0.5098365 0.3276927 0.3276927 0.3276927 0.5600483 :EIG00011: 0.5600483 0.5600483 0.8893375 0.8893375 0.8893375 :EIG00016: 0.9290923 0.9603835 0.9603835 0.9603835 1.0301388 :EIG00021: 1.0559643 1.0559643 1.5868782 1.5868782 1.5868782 :EIG00026: 1.7905254 1.7905254 1.7905254 2.1792336 2.5129437 :EIG00031: 2.5129437 2.5669912 2.5669912 2.5669912 3.0439793 :EIG00036: 3.0439793 3.0439793 3.1666021 3.1666021 3.1666021 :EIG00041: 3.2660701 3.5597977 3.5597977 3.6891415 3.6891415 :EIG00046: 3.6891415 3.7017652 3.7017652 3.7017652 3.7088185 :EIG00051: 3.7088185 3.8448807 4.0124725 4.0269303 4.0269303 :EIG00056: 4.0269303 4.0924368 4.0924368 4.0924368 4.2863883 :EIG00061: 4.2863883 4.2863883 4.4346698 4.4346698 4.4346698 :EIG00066: 4.7328375 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3954969 -2.3954969 -1.0689109 -1.0689109 -0.6084173 -0.6084173 -0.5098398 -0.5098398 -0.3981192 -0.3981192 -0.3981192 -0.3981192 0.3257334 0.3257334 0.3257334 0.3257334 0.3308706 0.3308706 0.5529547 0.5529547 0.5621871 0.5621871 0.5621871 0.5621871 0.8630034 0.8630034 0.8822595 0.8822595 0.8822595 0.8822595 0.9457538 0.9457538 0.9635828 0.9635828 0.9635828 0.9635828 0.9762747 0.9762747 1.0301388 1.0301388 1.0542808 1.0542808 1.0542808 1.0542808 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.878882 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9882 5.2180 0.4926 2.1644 0.0000 0.0000 0.0000 0.1112 0.3979 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3726 4.8470 -0.6579 0.0346 -0.5081 0.0151 -0.4789 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4608 0.3710 0.5033 0.4581 0.4380 2.1492 0.8200 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537534 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5950 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8375 -0.5563 0.1337 -0.5277 0.0271 -0.6706 0.0087 -0.7510 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: 0.0218 0.5136 4.4614 0.4902 0.0325 0.5718 0.0083 0.6013 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.148719 :SUM : SUM OF EIGENVALUES = -3.122721027 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96001484017 = 15.7651191472 sum_i Sigma_oo(i)*n(i)/2= 15.2367669397 *n/2= 17.1911408296 :EORB -0.531478003956 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.696018564 Ry :2S 001: 2S -1588.895947040 Ry :2PP001: 2P* -1531.626254298 Ry :2P 001: 2P -1250.139803075 Ry :3S 001: 3S -400.290574022 Ry :3PP001: 3P* -374.361454531 Ry :3P 001: 3P -309.500594725 Ry :3DD001: 3D* -268.633217680 Ry :3D 001: 3D -255.483435605 Ry :4S 001: 4S -101.219601134 Ry :4PP001: 4P* -89.556179407 Ry :4P 001: 4P -72.646658708 Ry :4DD001: 4D* -54.128635956 Ry :4D 001: 4D -51.020943052 Ry :5S 001: 5S -21.664832287 Ry :5PP001: 5P* -17.145365674 Ry :5P 001: 5P -13.144197470 Ry :4FF001: 4F* -26.693278384 Ry :4F 001: 4F -25.883706742 Ry :5DD001: 5D* -6.541722627 Ry :5D 001: 5D -5.946895537 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.369002542 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.602380 0.000000 7235096.613211 7238614.215591 :RTO002: 2 15.031002 0.000000 304.051488 319.082490 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1964369 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8735653 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5375338 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14507 0.99866 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0338158 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8909468 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376187 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0135831 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001416 :DIS : CHARGE DISTANCE ( 0.0135831 for atom 1 spin 1) 0.0046221 :BIG check (qbig,qrms,qtot) 0.453D-02 0.555D-02 0.462D-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 12.72775 DISTAN 0.448D-01 % :CHARG: CLM CHARGE TOTAL 14.60725 DISTAN 0.169D-01 % :REDuction and DMIX in Broyd: 1.0890 0.2000 :INFO : Dynamic rescale 0.209D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 129 :INFO : Bounds 0.458D-01 0.200D+00 0.649D+01 0.458D-01 :DIRM : MEMORY 8/8 RESCALE 2.094 RED 0.990 PRED 0.018 NEXT 0.015 :INFO : DMIXM and Projections 0.458D-01 0.154D-01 :DIRP : |BROYD|= 0.464D-03 |PRATT|= 0.303D-02 ANGLE= 127.3 DEGREES :DIRB : |BROYD|= 0.140D-02 |PRATT|= 0.605D-02 ANGLE= 89.5 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0338637 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8908800 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376282 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13975222 ------- UO2.scf0 -------- --------- :ITE159:159. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14672E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75355E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340107E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340107E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124377E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124377E-02 :DEN : DENSITY INTEGRALS = -20903.22458564 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84446 -2.84446 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52931 -2.84446 -0.68485 v5,v5c,v5x -3.52931 -2.84446 -0.68485 :VZERY:v0,v0c,v0x -0.80567 0.00000 -0.80567 v5,v5c,v5x -0.80567 0.00000 -0.80567 :VZERX:v0,v0c,v0x -0.80567 0.00000 -0.80567 v5,v5c,v5x -0.80567 0.00000 -0.80567 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4420 E(BOTTOM)= -2.959 E(TOP)= -1.925 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3955110 -0.6084328 -0.5550154 -0.5550154 -0.5550154 :EIG00006: -0.5098543 0.3276805 0.3276805 0.3276805 0.5600331 :EIG00011: 0.5600331 0.5600331 0.8893261 0.8893261 0.8893261 :EIG00016: 0.9290792 0.9603704 0.9603704 0.9603704 1.0301153 :EIG00021: 1.0559585 1.0559585 1.5868609 1.5868609 1.5868609 :EIG00026: 1.7905162 1.7905162 1.7905162 2.1791878 2.5129411 :EIG00031: 2.5129411 2.5669875 2.5669875 2.5669875 3.0439684 :EIG00036: 3.0439684 3.0439684 3.1666015 3.1666015 3.1666015 :EIG00041: 3.2660627 3.5597834 3.5597834 3.6891371 3.6891371 :EIG00046: 3.6891371 3.7017625 3.7017625 3.7017625 3.7088145 :EIG00051: 3.7088145 3.8448724 4.0124280 4.0269128 4.0269128 :EIG00056: 4.0269128 4.0924312 4.0924312 4.0924312 4.2863881 :EIG00061: 4.2863881 4.2863881 4.4346395 4.4346395 4.4346395 :EIG00066: 4.7328381 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3955110 -2.3955110 -1.0689246 -1.0689246 -0.6084328 -0.6084328 -0.5098576 -0.5098576 -0.3981317 -0.3981317 -0.3981317 -0.3981317 0.3257212 0.3257212 0.3257212 0.3257212 0.3308583 0.3308583 0.5529390 0.5529390 0.5621721 0.5621721 0.5621721 0.5621721 0.8629918 0.8629918 0.8822478 0.8822478 0.8822478 0.8822478 0.9457409 0.9457409 0.9635698 0.9635698 0.9635698 0.9635698 0.9762618 0.9762618 1.0301153 1.0301153 1.0542749 1.0542749 1.0542749 1.0542749 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.878914 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9882 5.2180 0.4926 2.1644 0.0000 0.0000 0.0000 0.1112 0.3979 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3726 4.8470 -0.6579 0.0346 -0.5081 0.0151 -0.4789 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0638 0.4608 0.3710 0.5033 0.4580 0.4380 2.1493 0.8200 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537565 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5951 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8375 -0.5563 0.1337 -0.5277 0.0271 -0.6706 0.0087 -0.7510 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: 0.0218 0.5136 4.4614 0.4901 0.0325 0.5718 0.0083 0.6013 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.148773 :SUM : SUM OF EIGENVALUES = -3.123048252 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96001484017 = 15.7651191472 sum_i Sigma_oo(i)*n(i)/2= 15.2367669397 *n/2= 17.1911408296 :EORB -0.531478003956 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.695871136 Ry :2S 001: 2S -1588.895822015 Ry :2PP001: 2P* -1531.626124000 Ry :2P 001: 2P -1250.139677844 Ry :3S 001: 3S -400.290484886 Ry :3PP001: 3P* -374.361362341 Ry :3P 001: 3P -309.500508286 Ry :3DD001: 3D* -268.633124519 Ry :3D 001: 3D -255.483344304 Ry :4S 001: 4S -101.219550311 Ry :4PP001: 4P* -89.556128049 Ry :4P 001: 4P -72.646612909 Ry :4DD001: 4D* -54.128589351 Ry :4D 001: 4D -51.020898073 Ry :5S 001: 5S -21.664820142 Ry :5PP001: 5P* -17.145355418 Ry :5P 001: 5P -13.144192746 Ry :4FF001: 4F* -26.693232414 Ry :4F 001: 4F -25.883661597 Ry :5DD001: 5D* -6.541722774 Ry :5D 001: 5D -5.946897092 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.369079512 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.600119 0.000000 7235096.532018 7238614.132137 :RTO002: 2 15.031124 0.000000 304.051591 319.082715 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1963969 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8735971 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5375652 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14512 0.99866 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0338637 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8908800 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376282 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0134920 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001549 :DIS : CHARGE DISTANCE ( 0.0134920 for atom 1 spin 1) 0.0046006 :BIG check (qbig,qrms,qtot) 0.450D-02 0.551D-02 0.460D-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 12.72725 DISTAN 0.449D-01 % :CHARG: CLM CHARGE TOTAL 14.60725 DISTAN 0.168D-01 % :REDuction and DMIX in Broyd: 1.0890 0.2000 :INFO : Dynamic rescale 0.205D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 130 :INFO : Bounds 0.459D-01 0.200D+00 0.622D+01 0.459D-01 :DIRM : MEMORY 8/8 RESCALE 2.050 RED 0.998 PRED 0.015 NEXT 0.016 :INFO : DMIXM and Projections 0.459D-01 0.161D-01 :DIRP : |BROYD|= 0.137D-03 |PRATT|= 0.298D-02 ANGLE= 47.5 DEGREES :DIRB : |BROYD|= 0.476D-03 |PRATT|= 0.602D-02 ANGLE= 107.1 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0338486 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8909200 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376157 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13970433 ------- UO2.scf0 -------- --------- :ITE160:160. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14673E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75355E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340992E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340992E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124570E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124570E-02 :DEN : DENSITY INTEGRALS = -20903.22554228 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84444 -2.84444 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52928 -2.84444 -0.68484 v5,v5c,v5x -3.52928 -2.84444 -0.68484 :VZERY:v0,v0c,v0x -0.80567 0.00000 -0.80567 v5,v5c,v5x -0.80567 0.00000 -0.80567 :VZERX:v0,v0c,v0x -0.80567 0.00000 -0.80567 v5,v5c,v5x -0.80567 0.00000 -0.80567 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4420 E(BOTTOM)= -2.959 E(TOP)= -1.925 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3954961 -0.6084331 -0.5550042 -0.5550042 -0.5550042 :EIG00006: -0.5098546 0.3276807 0.3276807 0.3276807 0.5600356 :EIG00011: 0.5600356 0.5600356 0.8893415 0.8893415 0.8893415 :EIG00016: 0.9290952 0.9603840 0.9603840 0.9603840 1.0301203 :EIG00021: 1.0559627 1.0559627 1.5868663 1.5868663 1.5868663 :EIG00026: 1.7905193 1.7905193 1.7905193 2.1792002 2.5129428 :EIG00031: 2.5129428 2.5669874 2.5669874 2.5669874 3.0439727 :EIG00036: 3.0439727 3.0439727 3.1666038 3.1666038 3.1666038 :EIG00041: 3.2660645 3.5597892 3.5597892 3.6891392 3.6891392 :EIG00046: 3.6891392 3.7017629 3.7017629 3.7017629 3.7088124 :EIG00051: 3.7088124 3.8448764 4.0124413 4.0269159 4.0269159 :EIG00056: 4.0269159 4.0924319 4.0924319 4.0924319 4.2863893 :EIG00061: 4.2863893 4.2863893 4.4346513 4.4346513 4.4346513 :EIG00066: 4.7328398 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3954961 -2.3954961 -1.0689115 -1.0689115 -0.6084331 -0.6084331 -0.5098580 -0.5098580 -0.3981212 -0.3981212 -0.3981212 -0.3981212 0.3257214 0.3257214 0.3257214 0.3257214 0.3308585 0.3308585 0.5529410 0.5529410 0.5621749 0.5621749 0.5621749 0.5621749 0.8630074 0.8630074 0.8822628 0.8822628 0.8822628 0.8822628 0.9457567 0.9457567 0.9635836 0.9635836 0.9635836 0.9635836 0.9762755 0.9762755 1.0301203 1.0301203 1.0542791 1.0542791 1.0542791 1.0542791 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.878826 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9882 5.2180 0.4926 2.1643 0.0000 0.0000 0.0000 0.1112 0.3979 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3726 4.8470 -0.6579 0.0346 -0.5081 0.0151 -0.4789 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0638 0.4606 0.3710 0.5033 0.4580 0.4380 2.1492 0.8200 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537574 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5951 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8375 -0.5563 0.1337 -0.5277 0.0271 -0.6706 0.0087 -0.7510 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: 0.0218 0.5136 4.4614 0.4902 0.0325 0.5718 0.0083 0.6014 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.148706 :SUM : SUM OF EIGENVALUES = -3.122967282 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96001484017 = 15.7651191472 sum_i Sigma_oo(i)*n(i)/2= 15.2367669397 *n/2= 17.1911408296 :EORB -0.531478003956 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.695880093 Ry :2S 001: 2S -1588.895825352 Ry :2PP001: 2P* -1531.626128617 Ry :2P 001: 2P -1250.139681220 Ry :3S 001: 3S -400.290480155 Ry :3PP001: 3P* -374.361358249 Ry :3P 001: 3P -309.500503053 Ry :3DD001: 3D* -268.633120614 Ry :3D 001: 3D -255.483340010 Ry :4S 001: 4S -101.219539069 Ry :4PP001: 4P* -89.556116905 Ry :4P 001: 4P -72.646600861 Ry :4DD001: 4D* -54.128577423 Ry :4D 001: 4D -51.020885873 Ry :5S 001: 5S -21.664802452 Ry :5PP001: 5P* -17.145337506 Ry :5P 001: 5P -13.144174197 Ry :4FF001: 4F* -26.693220199 Ry :4F 001: 4F -25.883649247 Ry :5DD001: 5D* -6.541703997 Ry :5D 001: 5D -5.946878266 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.369062361 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.593329 0.000000 7235096.548307 7238614.141637 :RTO002: 2 15.031113 0.000000 304.051550 319.082664 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1964005 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8735086 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5375740 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14506 0.99866 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0338486 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8909200 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376157 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0135960 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001472 :DIS : CHARGE DISTANCE ( 0.0135960 for atom 1 spin 1) 0.0046301 :BIG check (qbig,qrms,qtot) 0.453D-02 0.555D-02 0.463D-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 12.72735 DISTAN 0.449D-01 % :CHARG: CLM CHARGE TOTAL 14.60725 DISTAN 0.169D-01 % :REDuction and DMIX in Broyd: 1.0890 0.2000 :INFO : Dynamic rescale 0.201D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 131 :INFO : Bounds 0.457D-01 0.200D+00 0.757D+01 0.457D-01 :DIRM : MEMORY 8/8 RESCALE 2.011 RED 1.006 PRED 0.016 NEXT 0.013 :INFO : DMIXM and Projections 0.457D-01 0.132D-01 :DIRP : |BROYD|= 0.730D-03 |PRATT|= 0.291D-02 ANGLE= 163.5 DEGREES :DIRB : |BROYD|= 0.114D-02 |PRATT|= 0.599D-02 ANGLE= 120.3 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0337309 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8909683 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376504 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13975933 ------- UO2.scf0 -------- --------- :ITE161:161. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14671E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75352E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339659E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339659E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124369E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124369E-02 :DEN : DENSITY INTEGRALS = -20903.22361970 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84440 -2.84440 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52925 -2.84440 -0.68485 v5,v5c,v5x -3.52925 -2.84440 -0.68485 :VZERY:v0,v0c,v0x -0.80566 0.00000 -0.80566 v5,v5c,v5x -0.80566 0.00000 -0.80566 :VZERX:v0,v0c,v0x -0.80566 0.00000 -0.80566 v5,v5c,v5x -0.80566 0.00000 -0.80566 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4420 E(BOTTOM)= -2.959 E(TOP)= -1.925 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3955062 -0.6084498 -0.5550175 -0.5550175 -0.5550175 :EIG00006: -0.5098711 0.3276631 0.3276631 0.3276631 0.5600199 :EIG00011: 0.5600199 0.5600199 0.8893329 0.8893329 0.8893329 :EIG00016: 0.9290813 0.9603750 0.9603750 0.9603750 1.0300936 :EIG00021: 1.0559451 1.0559451 1.5868496 1.5868496 1.5868496 :EIG00026: 1.7904972 1.7904972 1.7904972 2.1791672 2.5129251 :EIG00031: 2.5129251 2.5669671 2.5669671 2.5669671 3.0439538 :EIG00036: 3.0439538 3.0439538 3.1665850 3.1665850 3.1665850 :EIG00041: 3.2660453 3.5597662 3.5597662 3.6891207 3.6891207 :EIG00046: 3.6891207 3.7017441 3.7017441 3.7017441 3.7087916 :EIG00051: 3.7087916 3.8448556 4.0124073 4.0268887 4.0268887 :EIG00056: 4.0268887 4.0924101 4.0924101 4.0924101 4.2863703 :EIG00061: 4.2863703 4.2863703 4.4346210 4.4346210 4.4346210 :EIG00066: 4.7328182 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3955062 -2.3955062 -1.0689232 -1.0689232 -0.6084498 -0.6084498 -0.5098745 -0.5098745 -0.3981350 -0.3981350 -0.3981350 -0.3981350 0.3257038 0.3257038 0.3257038 0.3257038 0.3308409 0.3308409 0.5529250 0.5529250 0.5621594 0.5621594 0.5621594 0.5621594 0.8629978 0.8629978 0.8822541 0.8822541 0.8822541 0.8822541 0.9457438 0.9457438 0.9635746 0.9635746 0.9635746 0.9635746 0.9762665 0.9762665 1.0300936 1.0300936 1.0542616 1.0542616 1.0542616 1.0542616 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.878854 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9882 5.2180 0.4926 2.1644 0.0000 0.0000 0.0000 0.1112 0.3979 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3726 4.8470 -0.6579 0.0346 -0.5081 0.0151 -0.4789 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4608 0.3710 0.5033 0.4580 0.4380 2.1492 0.8200 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537571 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5951 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8375 -0.5564 0.1337 -0.5277 0.0271 -0.6706 0.0087 -0.7510 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: 0.0218 0.5136 4.4614 0.4901 0.0325 0.5717 0.0083 0.6013 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.148745 :SUM : SUM OF EIGENVALUES = -3.123320909 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96001484017 = 15.7651191472 sum_i Sigma_oo(i)*n(i)/2= 15.2367669397 *n/2= 17.1911408296 :EORB -0.531478003956 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.695917198 Ry :2S 001: 2S -1588.895859647 Ry :2PP001: 2P* -1531.626163749 Ry :2P 001: 2P -1250.139715588 Ry :3S 001: 3S -400.290507451 Ry :3PP001: 3P* -374.361386204 Ry :3P 001: 3P -309.500529676 Ry :3DD001: 3D* -268.633148842 Ry :3D 001: 3D -255.483367830 Ry :4S 001: 4S -101.219555311 Ry :4PP001: 4P* -89.556133289 Ry :4P 001: 4P -72.646615453 Ry :4DD001: 4D* -54.128592300 Ry :4D 001: 4D -51.020900241 Ry :5S 001: 5S -21.664808172 Ry :5PP001: 5P* -17.145343046 Ry :5P 001: 5P -13.144179253 Ry :4FF001: 4F* -26.693235237 Ry :4F 001: 4F -25.883664031 Ry :5DD001: 5D* -6.541709207 Ry :5D 001: 5D -5.946883536 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.369088513 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.588583 0.000000 7235096.562162 7238614.150744 :RTO002: 2 15.031096 0.000000 304.051595 319.082692 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1964179 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8735374 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5375706 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14510 0.99866 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0337309 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8909683 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376504 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0136103 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001533 :DIS : CHARGE DISTANCE ( 0.0136103 for atom 1 spin 1) 0.0046389 :BIG check (qbig,qrms,qtot) 0.454D-02 0.556D-02 0.464D-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 12.72653 DISTAN 0.454D-01 % :CHARG: CLM CHARGE TOTAL 14.60726 DISTAN 0.169D-01 % :REDuction and DMIX in Broyd: 1.0889 0.2000 :INFO : Dynamic rescale 0.197D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 132 :INFO : Bounds 0.456D-01 0.200D+00 0.372D+02 0.456D-01 :DIRM : MEMORY 8/8 RESCALE 1.971 RED 1.003 PRED 0.013 NEXT 0.003 :INFO : DMIXM and Projections 0.456D-01 0.269D-02 :DIRP : |BROYD|= 0.487D-03 |PRATT|= 0.287D-02 ANGLE= 127.6 DEGREES :DIRB : |BROYD|= 0.973D-03 |PRATT|= 0.596D-02 ANGLE= 104.6 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0337170 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8909721 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376555 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13971539 ------- UO2.scf0 -------- --------- :ITE162:162. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14669E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75351E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340169E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340169E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124027E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6124027E-02 :DEN : DENSITY INTEGRALS = -20903.21811101 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84433 -2.84433 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52923 -2.84433 -0.68490 v5,v5c,v5x -3.52923 -2.84433 -0.68490 :VZERY:v0,v0c,v0x -0.80566 0.00000 -0.80566 v5,v5c,v5x -0.80566 0.00000 -0.80566 :VZERX:v0,v0c,v0x -0.80566 0.00000 -0.80566 v5,v5c,v5x -0.80566 0.00000 -0.80566 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4420 E(BOTTOM)= -2.959 E(TOP)= -1.925 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3955170 -0.6084586 -0.5550283 -0.5550283 -0.5550283 :EIG00006: -0.5098798 0.3276544 0.3276544 0.3276544 0.5600106 :EIG00011: 0.5600106 0.5600106 0.8893208 0.8893208 0.8893208 :EIG00016: 0.9290733 0.9603638 0.9603638 0.9603638 1.0300657 :EIG00021: 1.0559346 1.0559346 1.5868393 1.5868393 1.5868393 :EIG00026: 1.7904803 1.7904803 1.7904803 2.1791172 2.5129166 :EIG00031: 2.5129166 2.5669594 2.5669594 2.5669594 3.0439410 :EIG00036: 3.0439410 3.0439410 3.1665753 3.1665753 3.1665753 :EIG00041: 3.2660378 3.5597455 3.5597455 3.6891121 3.6891121 :EIG00046: 3.6891121 3.7017363 3.7017363 3.7017363 3.7087825 :EIG00051: 3.7087825 3.8448434 4.0123612 4.0268657 4.0268657 :EIG00056: 4.0268657 4.0923980 4.0923980 4.0923980 4.2863606 :EIG00061: 4.2863606 4.2863606 4.4345837 4.4345837 4.4345837 :EIG00066: 4.7328109 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3955170 -2.3955170 -1.0689341 -1.0689341 -0.6084586 -0.6084586 -0.5098831 -0.5098831 -0.3981459 -0.3981459 -0.3981459 -0.3981459 0.3256951 0.3256951 0.3256951 0.3256951 0.3308322 0.3308322 0.5529159 0.5529159 0.5621500 0.5621500 0.5621500 0.5621500 0.8629865 0.8629865 0.8822422 0.8822422 0.8822422 0.8822422 0.9457350 0.9457350 0.9635634 0.9635634 0.9635634 0.9635634 0.9762552 0.9762552 1.0300657 1.0300657 1.0542510 1.0542510 1.0542510 1.0542510 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.878898 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9882 5.2180 0.4926 2.1644 0.0000 0.0000 0.0000 0.1112 0.3979 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3726 4.8470 -0.6579 0.0346 -0.5081 0.0151 -0.4789 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4606 0.3710 0.5032 0.4580 0.4380 2.1493 0.8199 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537566 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5951 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8375 -0.5564 0.1337 -0.5277 0.0271 -0.6706 0.0087 -0.7510 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: 0.0218 0.5136 4.4614 0.4901 0.0325 0.5718 0.0083 0.6014 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.148798 :SUM : SUM OF EIGENVALUES = -3.123536005 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96001484017 = 15.7651191472 sum_i Sigma_oo(i)*n(i)/2= 15.2367669397 *n/2= 17.1911408296 :EORB -0.531478003956 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.696045996 Ry :2S 001: 2S -1588.895981027 Ry :2PP001: 2P* -1531.626287176 Ry :2P 001: 2P -1250.139837042 Ry :3S 001: 3S -400.290608368 Ry :3PP001: 3P* -374.361489117 Ry :3P 001: 3P -309.500628322 Ry :3DD001: 3D* -268.633252609 Ry :3D 001: 3D -255.483470337 Ry :4S 001: 4S -101.219617510 Ry :4PP001: 4P* -89.556195944 Ry :4P 001: 4P -72.646671481 Ry :4DD001: 4D* -54.128649363 Ry :4D 001: 4D -51.020955436 Ry :5S 001: 5S -21.664830879 Ry :5PP001: 5P* -17.145364554 Ry :5P 001: 5P -13.144197412 Ry :4FF001: 4F* -26.693293233 Ry :4F 001: 4F -25.883721094 Ry :5DD001: 5D* -6.541725083 Ry :5D 001: 5D -5.946898765 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.369096930 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.589319 0.000000 7235096.621590 7238614.210909 :RTO002: 2 15.031086 0.000000 304.051591 319.082677 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1964372 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8735809 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5375658 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14515 0.99866 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0337170 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8909721 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376555 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0136056 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001454 :DIS : CHARGE DISTANCE ( 0.0136056 for atom 1 spin 1) 0.0046321 :BIG check (qbig,qrms,qtot) 0.454D-02 0.556D-02 0.463D-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 12.72593 DISTAN 0.454D-01 % :CHARG: CLM CHARGE TOTAL 14.60725 DISTAN 0.169D-01 % :REDuction and DMIX in Broyd: 1.0890 0.2000 :INFO : Dynamic rescale 0.194D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 133 :INFO : Bounds 0.456D-01 0.200D+00 0.414D+02 0.456D-01 :DIRM : MEMORY 8/8 RESCALE 1.939 RED 0.999 PRED 0.003 NEXT 0.002 :INFO : DMIXM and Projections 0.456D-01 0.241D-02 :DIRP : |BROYD|= 0.642D-04 |PRATT|= 0.283D-02 ANGLE= 106.0 DEGREES :DIRB : |BROYD|= 0.134D-03 |PRATT|= 0.594D-02 ANGLE= 94.1 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0337200 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8909688 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376556 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13967451 ------- UO2.scf0 -------- --------- :ITE163:163. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14669E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75351E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340266E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340266E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6123989E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6123989E-02 :DEN : DENSITY INTEGRALS = -20903.21792257 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84432 -2.84432 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52923 -2.84432 -0.68491 v5,v5c,v5x -3.52923 -2.84432 -0.68491 :VZERY:v0,v0c,v0x -0.80566 0.00000 -0.80566 v5,v5c,v5x -0.80566 0.00000 -0.80566 :VZERX:v0,v0c,v0x -0.80566 0.00000 -0.80566 v5,v5c,v5x -0.80566 0.00000 -0.80566 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4420 E(BOTTOM)= -2.959 E(TOP)= -1.925 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3955181 -0.6084592 -0.5550294 -0.5550294 -0.5550294 :EIG00006: -0.5098803 0.3276539 0.3276539 0.3276539 0.5600100 :EIG00011: 0.5600100 0.5600100 0.8893199 0.8893199 0.8893199 :EIG00016: 0.9290734 0.9603629 0.9603629 0.9603629 1.0300627 :EIG00021: 1.0559336 1.0559336 1.5868386 1.5868386 1.5868386 :EIG00026: 1.7904788 1.7904788 1.7904788 2.1791112 2.5129160 :EIG00031: 2.5129160 2.5669592 2.5669592 2.5669592 3.0439400 :EIG00036: 3.0439400 3.0439400 3.1665749 3.1665749 3.1665749 :EIG00041: 3.2660377 3.5597434 3.5597434 3.6891114 3.6891114 :EIG00046: 3.6891114 3.7017361 3.7017361 3.7017361 3.7087821 :EIG00051: 3.7087821 3.8448425 4.0123556 4.0268634 4.0268634 :EIG00056: 4.0268634 4.0923971 4.0923971 4.0923971 4.2863601 :EIG00061: 4.2863601 4.2863601 4.4345796 4.4345796 4.4345796 :EIG00066: 4.7328110 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3955181 -2.3955181 -1.0689351 -1.0689351 -0.6084592 -0.6084592 -0.5098837 -0.5098837 -0.3981469 -0.3981469 -0.3981469 -0.3981469 0.3256946 0.3256946 0.3256946 0.3256946 0.3308317 0.3308317 0.5529153 0.5529153 0.5621493 0.5621493 0.5621493 0.5621493 0.8629858 0.8629858 0.8822413 0.8822413 0.8822413 0.8822413 0.9457349 0.9457349 0.9635624 0.9635624 0.9635624 0.9635624 0.9762543 0.9762543 1.0300627 1.0300627 1.0542501 1.0542501 1.0542501 1.0542501 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.878901 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9882 5.2180 0.4926 2.1644 0.0000 0.0000 0.0000 0.1112 0.3979 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3726 4.8470 -0.6579 0.0346 -0.5081 0.0151 -0.4789 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4607 0.3710 0.5032 0.4580 0.4380 2.1493 0.8199 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537564 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5951 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8375 -0.5564 0.1337 -0.5277 0.0271 -0.6706 0.0087 -0.7510 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: 0.0218 0.5136 4.4614 0.4901 0.0325 0.5717 0.0083 0.6013 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.148801 :SUM : SUM OF EIGENVALUES = -3.123552635 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96001484017 = 15.7651191472 sum_i Sigma_oo(i)*n(i)/2= 15.2367669397 *n/2= 17.1911408296 :EORB -0.531478003956 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.696049345 Ry :2S 001: 2S -1588.895984681 Ry :2PP001: 2P* -1531.626290778 Ry :2P 001: 2P -1250.139840690 Ry :3S 001: 3S -400.290611849 Ry :3PP001: 3P* -374.361492630 Ry :3P 001: 3P -309.500631734 Ry :3DD001: 3D* -268.633256151 Ry :3D 001: 3D -255.483473855 Ry :4S 001: 4S -101.219619510 Ry :4PP001: 4P* -89.556197958 Ry :4P 001: 4P -72.646673195 Ry :4DD001: 4D* -54.128651125 Ry :4D 001: 4D -51.020957116 Ry :5S 001: 5S -21.664831355 Ry :5PP001: 5P* -17.145365023 Ry :5P 001: 5P -13.144197877 Ry :4FF001: 4F* -26.693295094 Ry :4F 001: 4F -25.883722914 Ry :5DD001: 5D* -6.541725617 Ry :5D 001: 5D -5.946899321 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.369097843 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.589453 0.000000 7235096.623158 7238614.212611 :RTO002: 2 15.031087 0.000000 304.051590 319.082677 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1964409 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8735843 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5375635 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14515 0.99866 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0337200 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8909688 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376556 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0136031 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001449 :DIS : CHARGE DISTANCE ( 0.0136031 for atom 1 spin 1) 0.0046309 :BIG check (qbig,qrms,qtot) 0.453D-02 0.555D-02 0.463D-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 12.72588 DISTAN 0.455D-01 % :CHARG: CLM CHARGE TOTAL 14.60725 DISTAN 0.169D-01 % :REDuction and DMIX in Broyd: 1.0890 0.2000 :INFO : Dynamic rescale 0.191D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 134 :INFO : Bounds 0.456D-01 0.200D+00 0.391D+02 0.456D-01 :DIRM : MEMORY 8/8 RESCALE 1.913 RED 1.000 PRED 0.002 NEXT 0.003 :INFO : DMIXM and Projections 0.456D-01 0.255D-02 :DIRP : |BROYD|= 0.134D-03 |PRATT|= 0.280D-02 ANGLE= 9.2 DEGREES :DIRB : |BROYD|= 0.237D-03 |PRATT|= 0.592D-02 ANGLE= 24.9 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0337542 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8909410 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376524 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13967202 ------- UO2.scf0 -------- --------- :ITE164:164. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14670E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75352E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340104E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340104E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6123941E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6123941E-02 :DEN : DENSITY INTEGRALS = -20903.21684751 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84435 -2.84435 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52925 -2.84435 -0.68491 v5,v5c,v5x -3.52925 -2.84435 -0.68491 :VZERY:v0,v0c,v0x -0.80567 0.00000 -0.80567 v5,v5c,v5x -0.80567 0.00000 -0.80567 :VZERX:v0,v0c,v0x -0.80567 0.00000 -0.80567 v5,v5c,v5x -0.80567 0.00000 -0.80567 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4420 E(BOTTOM)= -2.959 E(TOP)= -1.925 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3955234 -0.6084544 -0.5550316 -0.5550316 -0.5550316 :EIG00006: -0.5098755 0.3276586 0.3276586 0.3276586 0.5600131 :EIG00011: 0.5600131 0.5600131 0.8893131 0.8893131 0.8893131 :EIG00016: 0.9290663 0.9603577 0.9603577 0.9603577 1.0300686 :EIG00021: 1.0559364 1.0559364 1.5868404 1.5868404 1.5868404 :EIG00026: 1.7904835 1.7904835 1.7904835 2.1791163 2.5129199 :EIG00031: 2.5129199 2.5669644 2.5669644 2.5669644 3.0439428 :EIG00036: 3.0439428 3.0439428 3.1665782 3.1665782 3.1665782 :EIG00041: 3.2660413 3.5597474 3.5597474 3.6891155 3.6891155 :EIG00046: 3.6891155 3.7017404 3.7017404 3.7017404 3.7087885 :EIG00051: 3.7087885 3.8448459 4.0123604 4.0268699 4.0268699 :EIG00056: 4.0268699 4.0924028 4.0924028 4.0924028 4.2863642 :EIG00061: 4.2863642 4.2863642 4.4345828 4.4345828 4.4345828 :EIG00066: 4.7328149 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3955234 -2.3955234 -1.0689389 -1.0689389 -0.6084544 -0.6084544 -0.5098788 -0.5098788 -0.3981486 -0.3981486 -0.3981486 -0.3981486 0.3256993 0.3256993 0.3256993 0.3256993 0.3308364 0.3308364 0.5529188 0.5529188 0.5621522 0.5621522 0.5621522 0.5621522 0.8629788 0.8629788 0.8822348 0.8822348 0.8822348 0.8822348 0.9457280 0.9457280 0.9635571 0.9635571 0.9635571 0.9635571 0.9762491 0.9762491 1.0300686 1.0300686 1.0542529 1.0542529 1.0542529 1.0542529 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.878944 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9882 5.2180 0.4926 2.1645 0.0000 0.0000 0.0000 0.1112 0.3979 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3726 4.8470 -0.6579 0.0346 -0.5081 0.0151 -0.4789 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4607 0.3710 0.5032 0.4580 0.4380 2.1493 0.8199 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537560 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5951 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8375 -0.5564 0.1337 -0.5277 0.0271 -0.6706 0.0087 -0.7510 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: 0.0218 0.5135 4.4614 0.4901 0.0325 0.5718 0.0083 0.6013 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.148828 :SUM : SUM OF EIGENVALUES = -3.123494664 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96001484017 = 15.7651191472 sum_i Sigma_oo(i)*n(i)/2= 15.2367669397 *n/2= 17.1911408296 :EORB -0.531478003956 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.696063045 Ry :2S 001: 2S -1588.895999233 Ry :2PP001: 2P* -1531.626305136 Ry :2P 001: 2P -1250.139855234 Ry :3S 001: 3S -400.290627246 Ry :3PP001: 3P* -374.361507991 Ry :3P 001: 3P -309.500647112 Ry :3DD001: 3D* -268.633271505 Ry :3D 001: 3D -255.483489232 Ry :4S 001: 4S -101.219634210 Ry :4PP001: 4P* -89.556212660 Ry :4P 001: 4P -72.646687762 Ry :4DD001: 4D* -54.128665717 Ry :4D 001: 4D -51.020971674 Ry :5S 001: 5S -21.664845005 Ry :5PP001: 5P* -17.145378496 Ry :5P 001: 5P -13.144210817 Ry :4FF001: 4F* -26.693309805 Ry :4F 001: 4F -25.883737605 Ry :5DD001: 5D* -6.541737718 Ry :5D 001: 5D -5.946911164 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.369097289 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.595642 0.000000 7235096.623858 7238614.219500 :RTO002: 2 15.031098 0.000000 304.051597 319.082695 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1964332 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8736267 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5375597 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14518 0.99866 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0337542 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8909410 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5376524 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0135471 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001468 :DIS : CHARGE DISTANCE ( 0.0135471 for atom 1 spin 1) 0.0046136 :BIG check (qbig,qrms,qtot) 0.452D-02 0.553D-02 0.461D-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 12.72607 DISTAN 0.453D-01 % :CHARG: CLM CHARGE TOTAL 14.60725 DISTAN 0.168D-01 % :REDuction and DMIX in Broyd: 1.0890 0.2000 :INFO : Dynamic rescale 0.189D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 135 :INFO : Bounds 0.458D-01 0.200D+00 0.229D+02 0.458D-01 :DIRM : MEMORY 8/8 RESCALE 1.887 RED 0.996 PRED 0.003 NEXT 0.004 :INFO : DMIXM and Projections 0.458D-01 0.438D-02 :DIRP : |BROYD|= 0.183D-02 |PRATT|= 0.276D-02 ANGLE= 7.6 DEGREES :DIRB : |BROYD|= 0.280D-02 |PRATT|= 0.590D-02 ANGLE= 25.9 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0341744 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8906347 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5375955 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13965093 ------- UO2.scf0 -------- --------- :ITE165:165. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14676E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75361E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339140E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5339140E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6123560E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6123560E-02 :DEN : DENSITY INTEGRALS = -20903.20758106 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84463 -2.84463 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52954 -2.84463 -0.68492 v5,v5c,v5x -3.52954 -2.84463 -0.68492 :VZERY:v0,v0c,v0x -0.80570 0.00000 -0.80570 v5,v5c,v5x -0.80570 0.00000 -0.80570 :VZERX:v0,v0c,v0x -0.80570 0.00000 -0.80570 v5,v5c,v5x -0.80570 0.00000 -0.80570 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4420 E(BOTTOM)= -2.959 E(TOP)= -1.925 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3955673 -0.6083913 -0.5550416 -0.5550416 -0.5550416 :EIG00006: -0.5098116 0.3277208 0.3277208 0.3277208 0.5600591 :EIG00011: 0.5600591 0.5600591 0.8892530 0.8892530 0.8892530 :EIG00016: 0.9290029 0.9603157 0.9603157 0.9603157 1.0301519 :EIG00021: 1.0559797 1.0559797 1.5868732 1.5868732 1.5868732 :EIG00026: 1.7905500 1.7905500 1.7905500 2.1791982 2.5129728 :EIG00031: 2.5129728 2.5670331 2.5670331 2.5670331 3.0439869 :EIG00036: 3.0439869 3.0439869 3.1666266 3.1666266 3.1666266 :EIG00041: 3.2660929 3.5598081 3.5598081 3.6891718 3.6891718 :EIG00046: 3.6891718 3.7017992 3.7017992 3.7017992 3.7088691 :EIG00051: 3.7088691 3.8448973 4.0124393 4.0269585 4.0269585 :EIG00056: 4.0269585 4.0924768 4.0924768 4.0924768 4.2864205 :EIG00061: 4.2864205 4.2864205 4.4346423 4.4346423 4.4346423 :EIG00066: 4.7328695 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3955673 -2.3955673 -1.0689658 -1.0689658 -0.6083913 -0.6083913 -0.5098150 -0.5098150 -0.3981529 -0.3981529 -0.3981529 -0.3981529 0.3257614 0.3257614 0.3257614 0.3257614 0.3308990 0.3308990 0.5529684 0.5529684 0.5621957 0.5621957 0.5621957 0.5621957 0.8629164 0.8629164 0.8821779 0.8821779 0.8821779 0.8821779 0.9456665 0.9456665 0.9635131 0.9635131 0.9635131 0.9635131 0.9762073 0.9762073 1.0301519 1.0301519 1.0542959 1.0542959 1.0542959 1.0542959 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.879337 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9882 5.2181 0.4927 2.1648 0.0000 0.0000 0.0000 0.1112 0.3979 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3727 4.8471 -0.6580 0.0346 -0.5081 0.0151 -0.4789 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4607 0.3709 0.5033 0.4581 0.4380 2.1496 0.8199 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537523 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5950 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8375 -0.5563 0.1337 -0.5277 0.0271 -0.6706 0.0087 -0.7510 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: 0.0218 0.5137 4.4614 0.4902 0.0325 0.5718 0.0083 0.6014 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.149058 :SUM : SUM OF EIGENVALUES = -3.122609822 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96001484017 = 15.7651191472 sum_i Sigma_oo(i)*n(i)/2= 15.2367669397 *n/2= 17.1911408296 :EORB -0.531478003956 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.696175802 Ry :2S 001: 2S -1588.896121384 Ry :2PP001: 2P* -1531.626425006 Ry :2P 001: 2P -1250.139977270 Ry :3S 001: 3S -400.290761606 Ry :3PP001: 3P* -374.361641603 Ry :3P 001: 3P -309.500781734 Ry :3DD001: 3D* -268.633404877 Ry :3D 001: 3D -255.483623071 Ry :4S 001: 4S -101.219769561 Ry :4PP001: 4P* -89.556347943 Ry :4P 001: 4P -72.646823083 Ry :4DD001: 4D* -54.128801060 Ry :4D 001: 4D -51.021107067 Ry :5S 001: 5S -21.664977442 Ry :5PP001: 5P* -17.145509196 Ry :5P 001: 5P -13.144336244 Ry :4FF001: 4F* -26.693446094 Ry :4F 001: 4F -25.883873879 Ry :5DD001: 5D* -6.541854304 Ry :5D 001: 5D -5.947025021 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.369063186 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3517.661668 0.000000 7235096.622473 7238614.284141 :RTO002: 2 15.031157 0.000000 304.051623 319.082780 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1963439 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8740206 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5375226 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14541 0.99866 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0341744 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8906347 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5375955 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0129871 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001513 :DIS : CHARGE DISTANCE ( 0.0129871 for atom 1 spin 1) 0.0044299 :BIG check (qbig,qrms,qtot) 0.433D-02 0.530D-02 0.443D-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 12.72864 DISTAN 0.434D-01 % :CHARG: CLM CHARGE TOTAL 14.60725 DISTAN 0.161D-01 % :REDuction and DMIX in Broyd: 1.0895 0.2000 :INFO : Dynamic rescale 0.189D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 136 :INFO : Bounds 0.478D-01 0.200D+00 0.133D+01 0.478D-01 :DIRM : MEMORY 8/8 RESCALE 1.895 RED 0.958 PRED 0.004 NEXT 0.075 :INFO : DMIXM and Projections 0.478D-01 0.754D-01 :DIRP : |BROYD|= 0.404D-01 |PRATT|= 0.277D-02 ANGLE= 4.3 DEGREES :DIRB : |BROYD|= 0.618D-01 |PRATT|= 0.591D-02 ANGLE= 24.4 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0439238 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8835584 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5362589 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13949355 ------- UO2.scf0 -------- --------- :ITE166:166. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14812E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75575E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5325086E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5325086E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6111988E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6111988E-02 :DEN : DENSITY INTEGRALS = -20902.97473328 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85050 -2.85050 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53597 -2.85050 -0.68547 v5,v5c,v5x -3.53597 -2.85050 -0.68547 :VZERY:v0,v0c,v0x -0.80658 0.00000 -0.80658 v5,v5c,v5x -0.80658 0.00000 -0.80658 :VZERX:v0,v0c,v0x -0.80658 0.00000 -0.80658 v5,v5c,v5x -0.80658 0.00000 -0.80658 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3966091 -0.6070123 -0.5553168 -0.5553168 -0.5553168 :EIG00006: -0.5084216 0.3290902 0.3290902 0.3290902 0.5610522 :EIG00011: 0.5610522 0.5610522 0.8878683 0.8878683 0.8878683 :EIG00016: 0.9275870 0.9593574 0.9593574 0.9593574 1.0318708 :EIG00021: 1.0569249 1.0569249 1.5875628 1.5875628 1.5875628 :EIG00026: 1.7920354 1.7920354 1.7920354 2.1807117 2.5141561 :EIG00031: 2.5141561 2.5685762 2.5685762 2.5685762 3.0450092 :EIG00036: 3.0450092 3.0450092 3.1682394 3.1682394 3.1682394 :EIG00041: 3.2676495 3.5610759 3.5610759 3.6904248 3.6904248 :EIG00046: 3.6904248 3.7031161 3.7031161 3.7031161 3.7106679 :EIG00051: 3.7106679 3.8460136 4.0139168 4.0289249 4.0289249 :EIG00056: 4.0289249 4.0941114 4.0941114 4.0941114 4.2882278 :EIG00061: 4.2882278 4.2882278 4.4368188 4.4368188 4.4368188 :EIG00066: 4.7349856 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3966091 -2.3966091 -1.0696188 -1.0696188 -0.6070123 -0.6070123 -0.5084250 -0.5084250 -0.3982962 -0.3982962 -0.3982962 -0.3982962 0.3271263 0.3271263 0.3271263 0.3271263 0.3322750 0.3322750 0.5540441 0.5540441 0.5631320 0.5631320 0.5631320 0.5631320 0.8615059 0.8615059 0.8808781 0.8808781 0.8808781 0.8808781 0.9442709 0.9442709 0.9625028 0.9625028 0.9625028 0.9625028 0.9752358 0.9752358 1.0318708 1.0318708 1.0552372 1.0552372 1.0552372 1.0552372 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.887987 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2192 0.4933 2.1715 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3737 4.8494 -0.6582 0.0346 -0.5069 0.0152 -0.4777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4623 0.3698 0.5045 0.4587 0.4392 2.1563 0.8189 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536743 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8375 -0.5549 0.1332 -0.5279 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5148 4.4612 0.4913 0.0325 0.5721 0.0083 0.6017 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.154138 :SUM : SUM OF EIGENVALUES = -3.103757101 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96001484017 = 15.7651191472 sum_i Sigma_oo(i)*n(i)/2= 15.2367669397 *n/2= 17.1911408296 :EORB -0.531478003956 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699237935 Ry :2S 001: 2S -1588.899387020 Ry :2PP001: 2P* -1531.629642759 Ry :2P 001: 2P -1250.143240266 Ry :3S 001: 3S -400.294236990 Ry :3PP001: 3P* -374.365107256 Ry :3P 001: 3P -309.504253500 Ry :3DD001: 3D* -268.636868730 Ry :3D 001: 3D -255.487092813 Ry :4S 001: 4S -101.223091522 Ry :4PP001: 4P* -89.559670254 Ry :4P 001: 4P -72.650114192 Ry :4DD001: 4D* -54.132097716 Ry :4D 001: 4D -51.024395912 Ry :5S 001: 5S -21.668051101 Ry :5PP001: 5P* -17.148539193 Ry :5P 001: 5P -13.147235206 Ry :4FF001: 4F* -26.696771014 Ry :4F 001: 4F -25.887194052 Ry :5DD001: 5D* -6.544547034 Ry :5D 001: 5D -5.949654318 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368386866 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.104978 0.000000 7235096.834579 7238615.939558 :RTO002: 2 15.032766 0.000000 304.052191 319.084957 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1943326 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8826806 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367430 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15050 0.99861 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0439238 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8835584 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5362589 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007024 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005881 :DIS : CHARGE DISTANCE ( 0.0007024 for atom 1 spin 1) 0.0006262 :BIG check (qbig,qrms,qtot) 0.234D-03 0.444D-03 0.626D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.78395 DISTAN 0.136D-02 % :CHARG: CLM CHARGE TOTAL 14.60712 DISTAN 0.149D-02 % :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.197D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 137 :INFO : Bounds 0.956D-01 0.200D+00 0.114D+00 0.956D-01 :DIRM : MEMORY 8/8 RESCALE 1.969 RED 0.082 PRED 0.075 NEXT 0.878 :INFO : DMIXM and Projections 0.956D-01 0.878D+00 :DIRP : |BROYD|= 0.159D-02 |PRATT|= 0.181D-03 ANGLE= 25.5 DEGREES :DIRB : |BROYD|= 0.251D-02 |PRATT|= 0.980D-03 ANGLE= 50.7 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0442312 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8832594 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5362547 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13590724 ------- UO2.scf0 -------- --------- :ITE167:167. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14816E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75583E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5326170E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5326170E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6111976E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6111976E-02 :DEN : DENSITY INTEGRALS = -20902.96329242 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85074 -2.85074 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53622 -2.85074 -0.68548 v5,v5c,v5x -3.53622 -2.85074 -0.68548 :VZERY:v0,v0c,v0x -0.80661 0.00000 -0.80661 v5,v5c,v5x -0.80661 0.00000 -0.80661 :VZERX:v0,v0c,v0x -0.80661 0.00000 -0.80661 v5,v5c,v5x -0.80661 0.00000 -0.80661 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3966725 -0.6069215 -0.5553457 -0.5553457 -0.5553457 :EIG00006: -0.5083240 0.3291686 0.3291686 0.3291686 0.5611180 :EIG00011: 0.5611180 0.5611180 0.8877867 0.8877867 0.8877867 :EIG00016: 0.9275066 0.9593105 0.9593105 0.9593105 1.0319442 :EIG00021: 1.0569519 1.0569519 1.5876051 1.5876051 1.5876051 :EIG00026: 1.7920886 1.7920886 1.7920886 2.1807720 2.5141989 :EIG00031: 2.5141989 2.5686419 2.5686419 2.5686419 3.0450493 :EIG00036: 3.0450493 3.0450493 3.1682728 3.1682728 3.1682728 :EIG00041: 3.2677075 3.5611149 3.5611149 3.6904668 3.6904668 :EIG00046: 3.6904668 3.7031700 3.7031700 3.7031700 3.7107495 :EIG00051: 3.7107495 3.8460543 4.0139710 4.0290026 4.0290026 :EIG00056: 4.0290026 4.0941732 4.0941732 4.0941732 4.2882689 :EIG00061: 4.2882689 4.2882689 4.4368544 4.4368544 4.4368544 :EIG00066: 4.7350289 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3966725 -2.3966725 -1.0696652 -1.0696652 -0.6069215 -0.6069215 -0.5083274 -0.5083274 -0.3983189 -0.3983189 -0.3983189 -0.3983189 0.3272043 0.3272043 0.3272043 0.3272043 0.3323541 0.3323541 0.5541158 0.5541158 0.5631938 0.5631938 0.5631938 0.5631938 0.8614227 0.8614227 0.8808028 0.8808028 0.8808028 0.8808028 0.9441916 0.9441916 0.9624518 0.9624518 0.9624518 0.9624518 0.9751872 0.9751872 1.0319442 1.0319442 1.0552641 1.0552641 1.0552641 1.0552641 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.898953 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2193 0.4934 2.1822 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3738 4.8495 -0.6582 0.0346 -0.5068 0.0152 -0.4776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4619 0.3698 0.5044 0.4588 0.4393 2.1671 0.8190 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536805 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0595 0.0170 0.0000 0.0000 0.0000 0.0197 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5548 0.1331 -0.5279 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5149 4.4613 0.4915 0.0325 0.5724 0.0083 0.6022 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.166030 :SUM : SUM OF EIGENVALUES = -3.092844096 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97577434021 = 15.7731678029 sum_i Sigma_oo(i)*n(i)/2= 15.2573076828 *n/2= 17.2376645701 :EORB -0.533739134128 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.699400244 Ry :2S 001: 2S -1588.899557623 Ry :2PP001: 2P* -1531.629811373 Ry :2P 001: 2P -1250.143410748 Ry :3S 001: 3S -400.294416220 Ry :3PP001: 3P* -374.365286096 Ry :3P 001: 3P -309.504432546 Ry :3DD001: 3D* -268.637047489 Ry :3D 001: 3D -255.487271807 Ry :4S 001: 4S -101.223263422 Ry :4PP001: 4P* -89.559842168 Ry :4P 001: 4P -72.650284492 Ry :4DD001: 4D* -54.132268244 Ry :4D 001: 4D -51.024566014 Ry :5S 001: 5S -21.668208278 Ry :5PP001: 5P* -17.148694137 Ry :5P 001: 5P -13.147383509 Ry :4FF001: 4F* -26.696942690 Ry :4F 001: 4F -25.887365480 Ry :5DD001: 5D* -6.544685471 Ry :5D 001: 5D -5.949789742 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368238658 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.187793 0.000000 7235096.850168 7238616.037961 :RTO002: 2 15.032694 0.000000 304.052123 319.084817 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1951357 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8936463 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5368047 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16239 0.99850 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0442312 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8832594 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5362547 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0081557 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005221 :DIS : CHARGE DISTANCE ( 0.0081557 for atom 1 spin 1) 0.0030666 :BIG check (qbig,qrms,qtot) 0.272D-02 0.334D-02 0.307D-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 12.78601 DISTAN 0.284D-01 % :CHARG: CLM CHARGE TOTAL 14.60711 DISTAN 0.102D-01 % :REDuction and DMIX in Broyd: 1.0933 0.2000 :INFO : Dynamic rescale 0.196D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 138 :INFO : Bounds 0.478D-01 0.200D+00 0.308D+01 0.478D-01 :DIRM : MEMORY 8/8 RESCALE 1.964 RED 7.777 PRED 0.878 NEXT 0.032 :INFO : DMIXM and Projections 0.478D-01 0.325D-01 :DIRP : |BROYD|= 0.281D-01 |PRATT|= 0.189D-02 ANGLE= 3.8 DEGREES :DIRB : |BROYD|= 0.421D-01 |PRATT|= 0.381D-02 ANGLE= 22.7 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0376802 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8880071 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5371564 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12818476 ------- UO2.scf0 -------- --------- :ITE168:168. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14725E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75440E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336151E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336151E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6119952E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6119952E-02 :DEN : DENSITY INTEGRALS = -20903.12123673 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84680 -2.84680 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53190 -2.84680 -0.68510 v5,v5c,v5x -3.53190 -2.84680 -0.68510 :VZERY:v0,v0c,v0x -0.80602 0.00000 -0.80602 v5,v5c,v5x -0.80602 0.00000 -0.80602 :VZERX:v0,v0c,v0x -0.80602 0.00000 -0.80602 v5,v5c,v5x -0.80602 0.00000 -0.80602 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4430 E(BOTTOM)= -2.960 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6010 E(BOTTOM)= -1.106 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3959719 -0.6078415 -0.5551602 -0.5551602 -0.5551602 :EIG00006: -0.5092496 0.3282536 0.3282536 0.3282536 0.5604571 :EIG00011: 0.5604571 0.5604571 0.8887084 0.8887084 0.8887084 :EIG00016: 0.9284472 0.9599446 0.9599446 0.9599446 1.0307940 :EIG00021: 1.0563176 1.0563176 1.5871462 1.5871462 1.5871462 :EIG00026: 1.7910749 1.7910749 1.7910749 2.1797614 2.5134051 :EIG00031: 2.5134051 2.5676076 2.5676076 2.5676076 3.0443395 :EIG00036: 3.0443395 3.0443395 3.1670151 3.1670151 3.1670151 :EIG00041: 3.2665264 3.5602649 3.5602649 3.6896256 3.6896256 :EIG00046: 3.6896256 3.7022875 3.7022875 3.7022875 3.7095443 :EIG00051: 3.7095443 3.8453062 4.0129839 4.0276571 4.0276571 :EIG00056: 4.0276571 4.0930767 4.0930767 4.0930767 4.2868747 :EIG00061: 4.2868747 4.2868747 4.4350508 4.4350508 4.4350508 :EIG00066: 4.7333229 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3959719 -2.3959719 -1.0692268 -1.0692268 -0.6078415 -0.6078415 -0.5092530 -0.5092530 -0.3982223 -0.3982223 -0.3982223 -0.3982223 0.3262922 0.3262922 0.3262922 0.3262922 0.3314346 0.3314346 0.5533996 0.5533996 0.5625707 0.5625707 0.5625707 0.5625707 0.8623556 0.8623556 0.8816641 0.8816641 0.8816641 0.8816641 0.9451230 0.9451230 0.9631225 0.9631225 0.9631225 0.9631225 0.9758352 0.9758352 1.0307940 1.0307940 1.0546325 1.0546325 1.0546325 1.0546325 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.893217 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2185 0.4930 2.1778 0.0000 0.0000 0.0000 0.1112 0.3982 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3731 4.8480 -0.6580 0.0346 -0.5076 0.0151 -0.4784 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4613 0.3705 0.5036 0.4584 0.4385 2.1626 0.8197 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537306 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5948 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8375 -0.5557 0.1335 -0.5278 0.0271 -0.6706 0.0087 -0.7511 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: 0.0218 0.5141 4.4613 0.4907 0.0325 0.5722 0.0083 0.6019 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.162649 :SUM : SUM OF EIGENVALUES = -3.105393215 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97577434021 = 15.7731678029 sum_i Sigma_oo(i)*n(i)/2= 15.2573076828 *n/2= 17.2376645701 :EORB -0.533739134128 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.697308550 Ry :2S 001: 2S -1588.897331851 Ry :2PP001: 2P* -1531.627617066 Ry :2P 001: 2P -1250.141186712 Ry :3S 001: 3S -400.292055608 Ry :3PP001: 3P* -374.362931442 Ry :3P 001: 3P -309.502074978 Ry :3DD001: 3D* -268.634693818 Ry :3D 001: 3D -255.484914538 Ry :4S 001: 4S -101.221015876 Ry :4PP001: 4P* -89.557594261 Ry :4P 001: 4P -72.648059162 Ry :4DD001: 4D* -54.130038933 Ry :4D 001: 4D -51.022342407 Ry :5S 001: 5S -21.666137442 Ry :5PP001: 5P* -17.146653000 Ry :5P 001: 5P -13.145431454 Ry :4FF001: 4F* -26.694694227 Ry :4F 001: 4F -25.885120438 Ry :5DD001: 5D* -6.542872824 Ry :5D 001: 5D -5.948019961 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368674598 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.200456 0.000000 7235096.692191 7238614.892647 :RTO002: 2 15.031574 0.000000 304.051725 319.083299 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1964898 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8879045 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5373056 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15901 0.99853 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0376802 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8880071 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5371564 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002343 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001337 :DIS : CHARGE DISTANCE ( 0.0002343 for atom 1 spin 1) 0.0001672 :BIG check (qbig,qrms,qtot) 0.781D-04 0.123D-03 0.167D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.74893 DISTAN 0.532D-03 % :CHARG: CLM CHARGE TOTAL 14.60720 DISTAN 0.394D-03 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.203D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 139 :INFO : Bounds 0.956D-01 0.200D+00 0.107D+00 0.956D-01 :DIRM : MEMORY 8/8 RESCALE 2.026 RED 0.035 PRED 0.032 NEXT 0.937 :INFO : DMIXM and Projections 0.956D-01 0.937D+00 :DIRP : |BROYD|= 0.106D-02 |PRATT|= 0.727D-04 ANGLE= 41.2 DEGREES :DIRB : |BROYD|= 0.154D-02 |PRATT|= 0.265D-03 ANGLE= 73.9 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0374357 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8881619 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5372012 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13057949 ------- UO2.scf0 -------- --------- :ITE169:169. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14721E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75434E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336902E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336902E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6120413E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6120413E-02 :DEN : DENSITY INTEGRALS = -20903.12706937 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84666 -2.84666 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53175 -2.84666 -0.68509 v5,v5c,v5x -3.53175 -2.84666 -0.68509 :VZERY:v0,v0c,v0x -0.80600 0.00000 -0.80600 v5,v5c,v5x -0.80600 0.00000 -0.80600 :VZERX:v0,v0c,v0x -0.80600 0.00000 -0.80600 v5,v5c,v5x -0.80600 0.00000 -0.80600 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4430 E(BOTTOM)= -2.960 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6010 E(BOTTOM)= -1.106 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3959519 -0.6078667 -0.5551581 -0.5551581 -0.5551581 :EIG00006: -0.5092739 0.3282259 0.3282259 0.3282259 0.5604388 :EIG00011: 0.5604388 0.5604388 0.8887378 0.8887378 0.8887378 :EIG00016: 0.9284797 0.9599671 0.9599671 0.9599671 1.0307525 :EIG00021: 1.0562920 1.0562920 1.5871326 1.5871326 1.5871326 :EIG00026: 1.7910394 1.7910394 1.7910394 2.1797225 2.5133756 :EIG00031: 2.5133756 2.5675717 2.5675717 2.5675717 3.0443173 :EIG00036: 3.0443173 3.0443173 3.1669876 3.1669876 3.1669876 :EIG00041: 3.2665020 3.5602310 3.5602310 3.6895933 3.6895933 :EIG00046: 3.6895933 3.7022566 3.7022566 3.7022566 3.7095037 :EIG00051: 3.7095037 3.8452784 4.0129447 4.0276119 4.0276119 :EIG00056: 4.0276119 4.0930366 4.0930366 4.0930366 4.2868429 :EIG00061: 4.2868429 4.2868429 4.4350206 4.4350206 4.4350206 :EIG00066: 4.7332928 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3959519 -2.3959519 -1.0692160 -1.0692160 -0.6078667 -0.6078667 -0.5092772 -0.5092772 -0.3982232 -0.3982232 -0.3982232 -0.3982232 0.3262645 0.3262645 0.3262645 0.3262645 0.3314069 0.3314069 0.5533799 0.5533799 0.5625535 0.5625535 0.5625535 0.5625535 0.8623865 0.8623865 0.8816923 0.8816923 0.8816923 0.8816923 0.9451542 0.9451542 0.9631457 0.9631457 0.9631457 0.9631457 0.9758572 0.9758572 1.0307525 1.0307525 1.0546070 1.0546070 1.0546070 1.0546070 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.893045 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2185 0.4930 2.1777 0.0000 0.0000 0.0000 0.1112 0.3982 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3730 4.8480 -0.6580 0.0346 -0.5076 0.0151 -0.4784 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4613 0.3705 0.5036 0.4584 0.4384 2.1625 0.8197 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537298 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5948 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8375 -0.5558 0.1335 -0.5278 0.0271 -0.6706 0.0087 -0.7511 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: 0.0218 0.5141 4.4613 0.4907 0.0326 0.5722 0.0083 0.6019 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.162542 :SUM : SUM OF EIGENVALUES = -3.105768621 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97577434021 = 15.7731678029 sum_i Sigma_oo(i)*n(i)/2= 15.2573076828 *n/2= 17.2376645701 :EORB -0.533739134128 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.697229919 Ry :2S 001: 2S -1588.897248955 Ry :2PP001: 2P* -1531.627535160 Ry :2P 001: 2P -1250.141103868 Ry :3S 001: 3S -400.291968932 Ry :3PP001: 3P* -374.362844874 Ry :3P 001: 3P -309.501988522 Ry :3DD001: 3D* -268.634607252 Ry :3D 001: 3D -255.484827906 Ry :4S 001: 4S -101.220935025 Ry :4PP001: 4P* -89.557513377 Ry :4P 001: 4P -72.647979368 Ry :4DD001: 4D* -54.129958961 Ry :4D 001: 4D -51.022262722 Ry :5S 001: 5S -21.666065328 Ry :5PP001: 5P* -17.146582139 Ry :5P 001: 5P -13.145364331 Ry :4FF001: 4F* -26.694613561 Ry :4F 001: 4F -25.885039938 Ry :5DD001: 5D* -6.542811257 Ry :5D 001: 5D -5.947960092 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368667792 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.166846 0.000000 7235096.683143 7238614.849989 :RTO002: 2 15.031477 0.000000 304.051697 319.083174 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1965686 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8877322 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5372985 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15890 0.99853 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0374357 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8881619 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5372012 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003467 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000824 :DIS : CHARGE DISTANCE ( 0.0003467 for atom 1 spin 1) 0.0001705 :BIG check (qbig,qrms,qtot) 0.116D-03 0.149D-03 0.170D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.74754 DISTAN 0.714D-03 % :CHARG: CLM CHARGE TOTAL 14.60720 DISTAN 0.440D-03 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.208D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 140 :INFO : Bounds 0.842D-01 0.200D+00 0.328D+00 0.842D-01 :DIRM : MEMORY 8/8 RESCALE 2.077 RED 1.135 PRED 0.937 NEXT 0.305 :INFO : DMIXM and Projections 0.842D-01 0.305D+00 :DIRP : |BROYD|= 0.328D-02 |PRATT|= 0.883D-04 ANGLE= 23.7 DEGREES :DIRB : |BROYD|= 0.503D-02 |PRATT|= 0.266D-03 ANGLE= 35.0 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0381478 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8875710 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5371406 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13065514 ------- UO2.scf0 -------- --------- :ITE170:170. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14730E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75450E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5337321E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5337321E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6120191E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6120191E-02 :DEN : DENSITY INTEGRALS = -20903.11026429 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84711 -2.84711 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53225 -2.84711 -0.68513 v5,v5c,v5x -3.53225 -2.84711 -0.68513 :VZERY:v0,v0c,v0x -0.80606 0.00000 -0.80606 v5,v5c,v5x -0.80606 0.00000 -0.80606 :VZERX:v0,v0c,v0x -0.80606 0.00000 -0.80606 v5,v5c,v5x -0.80606 0.00000 -0.80606 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4430 E(BOTTOM)= -2.960 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6010 E(BOTTOM)= -1.106 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3960483 -0.6077394 -0.5551945 -0.5551945 -0.5551945 :EIG00006: -0.5091415 0.3283445 0.3283445 0.3283445 0.5605298 :EIG00011: 0.5605298 0.5605298 0.8886148 0.8886148 0.8886148 :EIG00016: 0.9283614 0.9598854 0.9598854 0.9598854 1.0308807 :EIG00021: 1.0563536 1.0563536 1.5871921 1.5871921 1.5871921 :EIG00026: 1.7911430 1.7911430 1.7911430 2.1798265 2.5134610 :EIG00031: 2.5134610 2.5676917 2.5676917 2.5676917 3.0443889 :EIG00036: 3.0443889 3.0443889 3.1670636 3.1670636 3.1670636 :EIG00041: 3.2665985 3.5603151 3.5603151 3.6896806 3.6896806 :EIG00046: 3.6896806 3.7023580 3.7023580 3.7023580 3.7096475 :EIG00051: 3.7096475 3.8453599 4.0130431 4.0277532 4.0277532 :EIG00056: 4.0277532 4.0931570 4.0931570 4.0931570 4.2869321 :EIG00061: 4.2869321 4.2869321 4.4350934 4.4350934 4.4350934 :EIG00066: 4.7333864 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3960483 -2.3960483 -1.0692827 -1.0692827 -0.6077394 -0.6077394 -0.5091449 -0.5091449 -0.3982490 -0.3982490 -0.3982490 -0.3982490 0.3263826 0.3263826 0.3263826 0.3263826 0.3315263 0.3315263 0.5534790 0.5534790 0.5626390 0.5626390 0.5626390 0.5626390 0.8622617 0.8622617 0.8815769 0.8815769 0.8815769 0.8815769 0.9450369 0.9450369 0.9630593 0.9630593 0.9630593 0.9630593 0.9757744 0.9757744 1.0308807 1.0308807 1.0546683 1.0546683 1.0546683 1.0546683 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.883939 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2186 0.4931 2.1684 0.0000 0.0000 0.0000 0.1112 0.3982 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3731 4.8481 -0.6581 0.0346 -0.5075 0.0151 -0.4783 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4613 0.3704 0.5039 0.4585 0.4386 2.1532 0.8197 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537025 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5946 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5556 0.1334 -0.5278 0.0271 -0.6707 0.0087 -0.7511 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: 0.0218 0.5143 4.4612 0.4907 0.0325 0.5720 0.0083 0.6017 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.152034 :SUM : SUM OF EIGENVALUES = -3.113179183 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96715671782 = 15.7687994435 sum_i Sigma_oo(i)*n(i)/2= 15.2463850259 *n/2= 17.2055272324 :EORB -0.53201046678 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.697441247 Ry :2S 001: 2S -1588.897478228 Ry :2PP001: 2P* -1531.627760164 Ry :2P 001: 2P -1250.141332896 Ry :3S 001: 3S -400.292218962 Ry :3PP001: 3P* -374.363093688 Ry :3P 001: 3P -309.502238770 Ry :3DD001: 3D* -268.634855778 Ry :3D 001: 3D -255.485077166 Ry :4S 001: 4S -101.221181290 Ry :4PP001: 4P* -89.557759573 Ry :4P 001: 4P -72.648224448 Ry :4DD001: 4D* -54.130204301 Ry :4D 001: 4D -51.022507835 Ry :5S 001: 5S -21.666303110 Ry :5PP001: 5P* -17.146817372 Ry :5P 001: 5P -13.145591847 Ry :4FF001: 4F* -26.694861014 Ry :4F 001: 4F -25.885287223 Ry :5DD001: 5D* -6.543025387 Ry :5D 001: 5D -5.948170068 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368552259 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.282665 0.000000 7235096.684377 7238614.967042 :RTO002: 2 15.031381 0.000000 304.051705 319.083086 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1957150 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8786263 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5370253 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14839 0.99863 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0381478 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8875710 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5371406 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0069898 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000922 :DIS : CHARGE DISTANCE ( 0.0069898 for atom 1 spin 1) 0.0023914 :BIG check (qbig,qrms,qtot) 0.233D-02 0.285D-02 0.239D-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 12.75152 DISTAN 0.237D-01 % :CHARG: CLM CHARGE TOTAL 14.60719 DISTAN 0.871D-02 % :REDuction and DMIX in Broyd: 1.0943 0.2000 :INFO : Dynamic rescale 0.207D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 141 :INFO : Bounds 0.421D-01 0.200D+00 0.300D+01 0.421D-01 :DIRM : MEMORY 8/8 RESCALE 2.075 RED 21.686 PRED 0.305 NEXT 0.033 :INFO : DMIXM and Projections 0.421D-01 0.333D-01 :DIRP : |BROYD|= 0.277D-02 |PRATT|= 0.146D-02 ANGLE= 175.2 DEGREES :DIRB : |BROYD|= 0.430D-02 |PRATT|= 0.288D-02 ANGLE= 153.9 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0375524 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8880777 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5371850 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13765823 ------- UO2.scf0 -------- --------- :ITE171:171. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14723E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75437E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336737E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336737E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6120245E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6120245E-02 :DEN : DENSITY INTEGRALS = -20903.12410736 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84673 -2.84673 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53183 -2.84673 -0.68510 v5,v5c,v5x -3.53183 -2.84673 -0.68510 :VZERY:v0,v0c,v0x -0.80601 0.00000 -0.80601 v5,v5c,v5x -0.80601 0.00000 -0.80601 :VZERX:v0,v0c,v0x -0.80601 0.00000 -0.80601 v5,v5c,v5x -0.80601 0.00000 -0.80601 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4430 E(BOTTOM)= -2.960 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6010 E(BOTTOM)= -1.106 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3959646 -0.6078516 -0.5551617 -0.5551617 -0.5551617 :EIG00006: -0.5092587 0.3282411 0.3282411 0.3282411 0.5604496 :EIG00011: 0.5604496 0.5604496 0.8887207 0.8887207 0.8887207 :EIG00016: 0.9284622 0.9599548 0.9599548 0.9599548 1.0307712 :EIG00021: 1.0563028 1.0563028 1.5871398 1.5871398 1.5871398 :EIG00026: 1.7910554 1.7910554 1.7910554 2.1797374 2.5133893 :EIG00031: 2.5133893 2.5675895 2.5675895 2.5675895 3.0443277 :EIG00036: 3.0443277 3.0443277 3.1670000 3.1670000 3.1670000 :EIG00041: 3.2665150 3.5602450 3.5602450 3.6896078 3.6896078 :EIG00046: 3.6896078 3.7022717 3.7022717 3.7022717 3.7095243 :EIG00051: 3.7095243 3.8452911 4.0129595 4.0276328 4.0276328 :EIG00056: 4.0276328 4.0930553 4.0930553 4.0930553 4.2868574 :EIG00061: 4.2868574 4.2868574 4.4350318 4.4350318 4.4350318 :EIG00066: 4.7333073 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3959646 -2.3959646 -1.0692242 -1.0692242 -0.6078516 -0.6078516 -0.5092620 -0.5092620 -0.3982253 -0.3982253 -0.3982253 -0.3982253 0.3262797 0.3262797 0.3262797 0.3262797 0.3314222 0.3314222 0.5533916 0.5533916 0.5625636 0.5625636 0.5625636 0.5625636 0.8623688 0.8623688 0.8816760 0.8816760 0.8816760 0.8816760 0.9451371 0.9451371 0.9631329 0.9631329 0.9631329 0.9631329 0.9758450 0.9758450 1.0307712 1.0307712 1.0546178 1.0546178 1.0546178 1.0546178 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.883247 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2185 0.4930 2.1679 0.0000 0.0000 0.0000 0.1112 0.3982 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3731 4.8480 -0.6580 0.0346 -0.5076 0.0151 -0.4784 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4609 0.3705 0.5038 0.4584 0.4385 2.1527 0.8198 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537158 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5947 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0565 0.0000 0.0000 0.0000 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: 1.8375 -0.5557 0.1335 -0.5278 0.0271 -0.6706 0.0087 -0.7511 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: 0.0218 0.5141 4.4612 0.4907 0.0325 0.5720 0.0083 0.6017 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.151648 :SUM : SUM OF EIGENVALUES = -3.114609429 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96715671782 = 15.7687994435 sum_i Sigma_oo(i)*n(i)/2= 15.2463850259 *n/2= 17.2055272324 :EORB -0.53201046678 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.697270614 Ry :2S 001: 2S -1588.897291885 Ry :2PP001: 2P* -1531.627577580 Ry :2P 001: 2P -1250.141146769 Ry :3S 001: 3S -400.292013630 Ry :3PP001: 3P* -374.362889530 Ry :3P 001: 3P -309.502033088 Ry :3DD001: 3D* -268.634651922 Ry :3D 001: 3D -255.484872599 Ry :4S 001: 4S -101.220976324 Ry :4PP001: 4P* -89.557554698 Ry :4P 001: 4P -72.648020042 Ry :4DD001: 4D* -54.129999746 Ry :4D 001: 4D -51.022303337 Ry :5S 001: 5S -21.666102149 Ry :5PP001: 5P* -17.146618411 Ry :5P 001: 5P -13.145398969 Ry :4FF001: 4F* -26.694654733 Ry :4F 001: 4F -25.885081016 Ry :5DD001: 5D* -6.542843422 Ry :5D 001: 5D -5.947991498 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368662993 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.180602 0.000000 7235096.687799 7238614.868400 :RTO002: 2 15.031457 0.000000 304.051706 319.083163 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1957544 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8779344 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5371580 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14800 0.99863 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0375524 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8880777 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5371850 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0079069 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000735 :DIS : CHARGE DISTANCE ( 0.0079069 for atom 1 spin 1) 0.0026847 :BIG check (qbig,qrms,qtot) 0.264D-02 0.323D-02 0.268D-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 12.74816 DISTAN 0.265D-01 % :CHARG: CLM CHARGE TOTAL 14.60720 DISTAN 0.983D-02 % :REDuction and DMIX in Broyd: 1.0936 0.2000 :INFO : Dynamic rescale 0.207D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 142 :INFO : Bounds 0.374D-01 0.200D+00 0.853D+01 0.374D-01 :DIRM : MEMORY 8/8 RESCALE 2.075 RED 1.126 PRED 0.033 NEXT 0.012 :INFO : DMIXM and Projections 0.374D-01 0.117D-01 :DIRP : |BROYD|= 0.105D-01 |PRATT|= 0.145D-02 ANGLE= 3.8 DEGREES :DIRB : |BROYD|= 0.157D-01 |PRATT|= 0.288D-02 ANGLE= 23.9 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0398522 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8862814 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5369332 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13792583 ------- UO2.scf0 -------- --------- :ITE172:172. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14752E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75488E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5335951E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5335951E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6118696E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6118696E-02 :DEN : DENSITY INTEGRALS = -20903.07037439 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84815 -2.84815 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53338 -2.84815 -0.68523 v5,v5c,v5x -3.53338 -2.84815 -0.68523 :VZERY:v0,v0c,v0x -0.80622 0.00000 -0.80622 v5,v5c,v5x -0.80622 0.00000 -0.80622 :VZERX:v0,v0c,v0x -0.80622 0.00000 -0.80622 v5,v5c,v5x -0.80622 0.00000 -0.80622 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4430 E(BOTTOM)= -2.960 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6010 E(BOTTOM)= -1.106 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3962435 -0.6074808 -0.5552535 -0.5552535 -0.5552535 :EIG00006: -0.5088778 0.3285960 0.3285960 0.3285960 0.5607154 :EIG00011: 0.5607154 0.5607154 0.8883556 0.8883556 0.8883556 :EIG00016: 0.9281008 0.9597062 0.9597062 0.9597062 1.0311833 :EIG00021: 1.0565134 1.0565134 1.5873186 1.5873186 1.5873186 :EIG00026: 1.7913926 1.7913926 1.7913926 2.1800883 2.5136668 :EIG00031: 2.5136668 2.5679659 2.5679659 2.5679659 3.0445563 :EIG00036: 3.0445563 3.0445563 3.1672503 3.1672503 3.1672503 :EIG00041: 3.2668082 3.5605310 3.5605310 3.6898962 3.6898962 :EIG00046: 3.6898962 3.7025915 3.7025915 3.7025915 3.7099700 :EIG00051: 3.7099700 3.8455556 4.0132964 4.0280847 4.0280847 :EIG00056: 4.0280847 4.0934431 4.0934431 4.0934431 4.2871498 :EIG00061: 4.2871498 4.2871498 4.4352846 4.4352846 4.4352846 :EIG00066: 4.7336058 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3962435 -2.3962435 -1.0694067 -1.0694067 -0.6074808 -0.6074808 -0.5088811 -0.5088811 -0.3982833 -0.3982833 -0.3982833 -0.3982833 0.3266333 0.3266333 0.3266333 0.3266333 0.3317793 0.3317793 0.5536804 0.5536804 0.5628137 0.5628137 0.5628137 0.5628137 0.8619956 0.8619956 0.8813320 0.8813320 0.8813320 0.8813320 0.9447813 0.9447813 0.9628712 0.9628712 0.9628712 0.9628712 0.9755946 0.9755946 1.0311833 1.0311833 1.0548275 1.0548275 1.0548275 1.0548275 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.885586 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2188 0.4932 2.1697 0.0000 0.0000 0.0000 0.1113 0.3983 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3733 4.8485 -0.6581 0.0346 -0.5073 0.0152 -0.4781 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4614 0.3702 0.5041 0.4586 0.4388 2.1545 0.8196 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536833 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0596 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5554 0.1333 -0.5279 0.0271 -0.6707 0.0087 -0.7511 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: 0.0218 0.5145 4.4611 0.4910 0.0325 0.5721 0.0083 0.6018 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.153004 :SUM : SUM OF EIGENVALUES = -3.109686875 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96715671782 = 15.7687994435 sum_i Sigma_oo(i)*n(i)/2= 15.2463850259 *n/2= 17.2055272324 :EORB -0.53201046678 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.697954210 Ry :2S 001: 2S -1588.898029373 Ry :2PP001: 2P* -1531.628302270 Ry :2P 001: 2P -1250.141883536 Ry :3S 001: 3S -400.292811943 Ry :3PP001: 3P* -374.363684470 Ry :3P 001: 3P -309.502831626 Ry :3DD001: 3D* -268.635446079 Ry :3D 001: 3D -255.485668797 Ry :4S 001: 4S -101.221755660 Ry :4PP001: 4P* -89.558333905 Ry :4P 001: 4P -72.648794664 Ry :4DD001: 4D* -54.130775311 Ry :4D 001: 4D -51.023077870 Ry :5S 001: 5S -21.666844506 Ry :5PP001: 5P* -17.147351790 Ry :5P 001: 5P -13.146105248 Ry :4FF001: 4F* -26.695436925 Ry :4F 001: 4F -25.885862506 Ry :5DD001: 5D* -6.543504510 Ry :5D 001: 5D -5.948638613 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368391661 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.551663 0.000000 7235096.706380 7238615.258042 :RTO002: 2 15.031550 0.000000 304.051784 319.083334 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1954193 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8802753 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5368329 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14936 0.99862 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0398522 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8862814 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5369332 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0046894 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000766 :DIS : CHARGE DISTANCE ( 0.0046894 for atom 1 spin 1) 0.0016142 :BIG check (qbig,qrms,qtot) 0.156D-02 0.191D-02 0.161D-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 12.76114 DISTAN 0.163D-01 % :CHARG: CLM CHARGE TOTAL 14.60717 DISTAN 0.583D-02 % :REDuction and DMIX in Broyd: 1.0962 0.2000 :INFO : Dynamic rescale 0.207D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 143 :INFO : Bounds 0.624D-01 0.200D+00 0.419D+01 0.624D-01 :DIRM : MEMORY 8/8 RESCALE 2.068 RED 0.599 PRED 0.012 NEXT 0.024 :INFO : DMIXM and Projections 0.624D-01 0.239D-01 :DIRP : |BROYD|= 0.265D-02 |PRATT|= 0.149D-02 ANGLE= 176.4 DEGREES :DIRB : |BROYD|= 0.394D-02 |PRATT|= 0.288D-02 ANGLE= 157.9 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0392704 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8867291 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5370002 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13697180 ------- UO2.scf0 -------- --------- :ITE173:173. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14745E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75475E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336356E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336356E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6119222E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6119222E-02 :DEN : DENSITY INTEGRALS = -20903.08467722 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84779 -2.84779 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53299 -2.84779 -0.68520 v5,v5c,v5x -3.53299 -2.84779 -0.68520 :VZERY:v0,v0c,v0x -0.80616 0.00000 -0.80616 v5,v5c,v5x -0.80616 0.00000 -0.80616 :VZERX:v0,v0c,v0x -0.80616 0.00000 -0.80616 v5,v5c,v5x -0.80616 0.00000 -0.80616 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4430 E(BOTTOM)= -2.960 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6010 E(BOTTOM)= -1.106 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3961729 -0.6075734 -0.5552306 -0.5552306 -0.5552306 :EIG00006: -0.5089728 0.3285070 0.3285070 0.3285070 0.5606491 :EIG00011: 0.5606491 0.5606491 0.8884489 0.8884489 0.8884489 :EIG00016: 0.9281945 0.9597700 0.9597700 0.9597700 1.0310789 :EIG00021: 1.0564596 1.0564596 1.5872739 1.5872739 1.5872739 :EIG00026: 1.7913072 1.7913072 1.7913072 2.1799991 2.5135964 :EIG00031: 2.5135964 2.5678709 2.5678709 2.5678709 3.0444989 :EIG00036: 3.0444989 3.0444989 3.1671871 3.1671871 3.1671871 :EIG00041: 3.2667350 3.5604581 3.5604581 3.6898227 3.6898227 :EIG00046: 3.6898227 3.7025109 3.7025109 3.7025109 3.7098578 :EIG00051: 3.7098578 3.8454888 4.0132106 4.0279704 4.0279704 :EIG00056: 4.0279704 4.0933448 4.0933448 4.0933448 4.2870758 :EIG00061: 4.2870758 4.2870758 4.4352207 4.4352207 4.4352207 :EIG00066: 4.7335310 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3961729 -2.3961729 -1.0693694 -1.0693694 -0.6075734 -0.6075734 -0.5089762 -0.5089762 -0.3982716 -0.3982716 -0.3982716 -0.3982716 0.3265446 0.3265446 0.3265446 0.3265446 0.3316897 0.3316897 0.5536081 0.5536081 0.5627513 0.5627513 0.5627513 0.5627513 0.8620913 0.8620913 0.8814200 0.8814200 0.8814200 0.8814200 0.9448732 0.9448732 0.9629382 0.9629382 0.9629382 0.9629382 0.9756584 0.9756584 1.0310789 1.0310789 1.0547739 1.0547739 1.0547739 1.0547739 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.885025 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2187 0.4932 2.1692 0.0000 0.0000 0.0000 0.1113 0.3983 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3733 4.8484 -0.6581 0.0346 -0.5074 0.0152 -0.4782 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4613 0.3703 0.5040 0.4586 0.4387 2.1540 0.8196 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536917 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5945 0.0596 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5555 0.1334 -0.5278 0.0271 -0.6707 0.0087 -0.7511 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: 0.0218 0.5144 4.4611 0.4909 0.0325 0.5721 0.0083 0.6018 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.152659 :SUM : SUM OF EIGENVALUES = -3.110956670 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96715671782 = 15.7687994435 sum_i Sigma_oo(i)*n(i)/2= 15.2463850259 *n/2= 17.2055272324 :EORB -0.53201046678 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.697767715 Ry :2S 001: 2S -1588.897829789 Ry :2PP001: 2P* -1531.628105782 Ry :2P 001: 2P -1250.141684127 Ry :3S 001: 3S -400.292598317 Ry :3PP001: 3P* -374.363471557 Ry :3P 001: 3P -309.502618106 Ry :3DD001: 3D* -268.635233312 Ry :3D 001: 3D -255.485455600 Ry :4S 001: 4S -101.221549584 Ry :4PP001: 4P* -89.558127831 Ry :4P 001: 4P -72.648590216 Ry :4DD001: 4D* -54.130570563 Ry :4D 001: 4D -51.022873517 Ry :5S 001: 5S -21.666651425 Ry :5PP001: 5P* -17.147161237 Ry :5P 001: 5P -13.145922298 Ry :4FF001: 4F* -26.695230454 Ry :4F 001: 4F -25.885656282 Ry :5DD001: 5D* -6.543333788 Ry :5D 001: 5D -5.948471659 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368458808 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.453521 0.000000 7235096.696608 7238615.150129 :RTO002: 2 15.031533 0.000000 304.051766 319.083299 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1954810 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8797141 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5369174 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14903 0.99862 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0392704 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8867291 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5370002 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0054585 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000665 :DIS : CHARGE DISTANCE ( 0.0054585 for atom 1 spin 1) 0.0018638 :BIG check (qbig,qrms,qtot) 0.182D-02 0.223D-02 0.186D-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 12.75785 DISTAN 0.176D-01 % :CHARG: CLM CHARGE TOTAL 14.60718 DISTAN 0.679D-02 % :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.207D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 144 :INFO : Bounds 0.546D-01 0.200D+00 0.497D+01 0.546D-01 :DIRM : MEMORY 8/8 RESCALE 2.073 RED 1.142 PRED 0.024 NEXT 0.020 :INFO : DMIXM and Projections 0.546D-01 0.201D-01 :DIRP : |BROYD|= 0.669D-02 |PRATT|= 0.141D-02 ANGLE= 4.6 DEGREES :DIRB : |BROYD|= 0.991D-02 |PRATT|= 0.288D-02 ANGLE= 24.0 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0407409 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8856083 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5368254 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13725334 ------- UO2.scf0 -------- --------- :ITE174:174. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14764E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75508E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5335352E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5335352E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6117974E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6117974E-02 :DEN : DENSITY INTEGRALS = -20903.05036545 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84869 -2.84869 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53397 -2.84869 -0.68528 v5,v5c,v5x -3.53397 -2.84869 -0.68528 :VZERY:v0,v0c,v0x -0.80630 0.00000 -0.80630 v5,v5c,v5x -0.80630 0.00000 -0.80630 :VZERX:v0,v0c,v0x -0.80630 0.00000 -0.80630 v5,v5c,v5x -0.80630 0.00000 -0.80630 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6010 E(BOTTOM)= -1.106 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3963435 -0.6073466 -0.5552833 -0.5552833 -0.5552833 :EIG00006: -0.5087441 0.3287266 0.3287266 0.3287266 0.5608119 :EIG00011: 0.5608119 0.5608119 0.8882530 0.8882530 0.8882530 :EIG00016: 0.9280096 0.9596514 0.9596514 0.9596514 1.0313412 :EIG00021: 1.0565967 1.0565967 1.5873846 1.5873846 1.5873846 :EIG00026: 1.7915772 1.7915772 1.7915772 2.1802261 2.5137739 :EIG00031: 2.5137739 2.5681085 2.5681085 2.5681085 3.0447217 :EIG00036: 3.0447217 3.0447217 3.1678823 3.1678823 3.1678823 :EIG00041: 3.2673351 3.5606438 3.5606438 3.6900082 3.6900082 :EIG00046: 3.6900082 3.7027130 3.7027130 3.7027130 3.7101377 :EIG00051: 3.7101377 3.8456585 4.0134297 4.0283439 4.0283439 :EIG00056: 4.0283439 4.0935920 4.0935920 4.0935920 4.2878143 :EIG00061: 4.2878143 4.2878143 4.4364398 4.4364398 4.4364398 :EIG00066: 4.7345930 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3963435 -2.3963435 -1.0694717 -1.0694717 -0.6073466 -0.6073466 -0.5087474 -0.5087474 -0.3983010 -0.3983010 -0.3983010 -0.3983010 0.3267634 0.3267634 0.3267634 0.3267634 0.3319106 0.3319106 0.5537847 0.5537847 0.5629053 0.5629053 0.5629053 0.5629053 0.8619098 0.8619098 0.8812479 0.8812479 0.8812479 0.8812479 0.9446777 0.9446777 0.9628060 0.9628060 0.9628060 0.9628060 0.9755243 0.9755243 1.0313412 1.0313412 1.0549104 1.0549104 1.0549104 1.0549104 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.886208 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2189 0.4933 2.1701 0.0000 0.0000 0.0000 0.1113 0.3984 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3734 4.8488 -0.6581 0.0346 -0.5072 0.0152 -0.4780 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4617 0.3701 0.5042 0.4587 0.4389 2.1549 0.8195 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536745 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5943 0.0596 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5552 0.1333 -0.5279 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5145 4.4611 0.4911 0.0325 0.5721 0.0083 0.6018 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.153321 :SUM : SUM OF EIGENVALUES = -3.107939715 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96715671782 = 15.7687994435 sum_i Sigma_oo(i)*n(i)/2= 15.2463850259 *n/2= 17.2055272324 :EORB -0.53201046678 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698206830 Ry :2S 001: 2S -1588.898302375 Ry :2PP001: 2P* -1531.628570434 Ry :2P 001: 2P -1250.142156271 Ry :3S 001: 3S -400.293108100 Ry :3PP001: 3P* -374.363979340 Ry :3P 001: 3P -309.503127888 Ry :3DD001: 3D* -268.635740641 Ry :3D 001: 3D -255.485964141 Ry :4S 001: 4S -101.222045003 Ry :4PP001: 4P* -89.558623196 Ry :4P 001: 4P -72.649082299 Ry :4DD001: 4D* -54.131063290 Ry :4D 001: 4D -51.023365479 Ry :5S 001: 5S -21.667120133 Ry :5PP001: 5P* -17.147623998 Ry :5P 001: 5P -13.146367135 Ry :4FF001: 4F* -26.695727391 Ry :4F 001: 4F -25.886152715 Ry :5DD001: 5D* -6.543749216 Ry :5D 001: 5D -5.948878008 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368309824 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.672586 0.000000 7235096.712945 7238615.385532 :RTO002: 2 15.031657 0.000000 304.051828 319.083485 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1952904 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8808982 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367453 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14968 0.99862 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0407409 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8856083 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5368254 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0038141 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000610 :DIS : CHARGE DISTANCE ( 0.0038141 for atom 1 spin 1) 0.0013120 :BIG check (qbig,qrms,qtot) 0.127D-02 0.156D-02 0.131D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.76614 DISTAN 0.129D-01 % :CHARG: CLM CHARGE TOTAL 14.60715 DISTAN 0.490D-02 % :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.208D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 145 :INFO : Bounds 0.755D-01 0.200D+00 0.500D+01 0.755D-01 :DIRM : MEMORY 8/8 RESCALE 2.076 RED 0.724 PRED 0.020 NEXT 0.020 :INFO : DMIXM and Projections 0.755D-01 0.200D-01 :DIRP : |BROYD|= 0.472D-02 |PRATT|= 0.142D-02 ANGLE= 176.3 DEGREES :DIRB : |BROYD|= 0.700D-02 |PRATT|= 0.288D-02 ANGLE= 153.2 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0396984 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8864023 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5369496 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13669254 ------- UO2.scf0 -------- --------- :ITE175:175. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14750E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75485E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336246E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336246E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6118928E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6118928E-02 :DEN : DENSITY INTEGRALS = -20903.07489116 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84806 -2.84806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53328 -2.84806 -0.68522 v5,v5c,v5x -3.53328 -2.84806 -0.68522 :VZERY:v0,v0c,v0x -0.80620 0.00000 -0.80620 v5,v5c,v5x -0.80620 0.00000 -0.80620 :VZERX:v0,v0c,v0x -0.80620 0.00000 -0.80620 v5,v5c,v5x -0.80620 0.00000 -0.80620 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4430 E(BOTTOM)= -2.960 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6010 E(BOTTOM)= -1.106 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3962228 -0.6075064 -0.5552460 -0.5552460 -0.5552460 :EIG00006: -0.5089042 0.3285717 0.3285717 0.3285717 0.5606973 :EIG00011: 0.5606973 0.5606973 0.8883827 0.8883827 0.8883827 :EIG00016: 0.9281288 0.9597246 0.9597246 0.9597246 1.0311569 :EIG00021: 1.0564996 1.0564996 1.5873068 1.5873068 1.5873068 :EIG00026: 1.7913706 1.7913706 1.7913706 2.1800684 2.5136482 :EIG00031: 2.5136482 2.5679405 2.5679405 2.5679405 3.0445415 :EIG00036: 3.0445415 3.0445415 3.1672339 3.1672339 3.1672339 :EIG00041: 3.2667886 3.5605128 3.5605128 3.6898768 3.6898768 :EIG00046: 3.6898768 3.7025700 3.7025700 3.7025700 3.7099399 :EIG00051: 3.7099399 3.8455385 4.0132774 4.0280553 4.0280553 :EIG00056: 4.0280553 4.0934173 4.0934173 4.0934173 4.2871304 :EIG00061: 4.2871304 4.2871304 4.4352706 4.4352706 4.4352706 :EIG00066: 4.7335863 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3962228 -2.3962228 -1.0693927 -1.0693927 -0.6075064 -0.6075064 -0.5089076 -0.5089076 -0.3982781 -0.3982781 -0.3982781 -0.3982781 0.3266091 0.3266091 0.3266091 0.3266091 0.3317548 0.3317548 0.5536606 0.5536606 0.5627967 0.5627967 0.5627967 0.5627967 0.8620236 0.8620236 0.8813576 0.8813576 0.8813576 0.8813576 0.9448086 0.9448086 0.9628906 0.9628906 0.9628906 0.9628906 0.9756131 0.9756131 1.0311569 1.0311569 1.0548137 1.0548137 1.0548137 1.0548137 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.885426 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2187 0.4932 2.1695 0.0000 0.0000 0.0000 0.1113 0.3983 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3733 4.8485 -0.6581 0.0346 -0.5073 0.0152 -0.4781 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4614 0.3702 0.5041 0.4586 0.4388 2.1544 0.8196 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536854 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0596 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5554 0.1333 -0.5279 0.0271 -0.6707 0.0087 -0.7511 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: 0.0218 0.5145 4.4611 0.4909 0.0325 0.5721 0.0083 0.6018 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.152909 :SUM : SUM OF EIGENVALUES = -3.110015162 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96715671782 = 15.7687994435 sum_i Sigma_oo(i)*n(i)/2= 15.2463850259 *n/2= 17.2055272324 :EORB -0.53201046678 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.697888634 Ry :2S 001: 2S -1588.897961246 Ry :2PP001: 2P* -1531.628234717 Ry :2P 001: 2P -1250.141815446 Ry :3S 001: 3S -400.292742390 Ry :3PP001: 3P* -374.363614885 Ry :3P 001: 3P -309.502762344 Ry :3DD001: 3D* -268.635376442 Ry :3D 001: 3D -255.485599184 Ry :4S 001: 4S -101.221692083 Ry :4PP001: 4P* -89.558270280 Ry :4P 001: 4P -72.648732119 Ry :4DD001: 4D* -54.130712584 Ry :4D 001: 4D -51.023015431 Ry :5S 001: 5S -21.666788342 Ry :5PP001: 5P* -17.147296455 Ry :5P 001: 5P -13.146052387 Ry :4FF001: 4F* -26.695373666 Ry :4F 001: 4F -25.885799404 Ry :5DD001: 5D* -6.543455315 Ry :5D 001: 5D -5.948590543 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368412766 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.525200 0.000000 7235096.697833 7238615.223034 :RTO002: 2 15.031548 0.000000 304.051782 319.083330 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1954425 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8801150 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5368543 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14927 0.99862 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0396984 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8864023 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5369496 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0049077 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000731 :DIS : CHARGE DISTANCE ( 0.0049077 for atom 1 spin 1) 0.0016846 :BIG check (qbig,qrms,qtot) 0.164D-02 0.200D-02 0.168D-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 12.76029 DISTAN 0.170D-01 % :CHARG: CLM CHARGE TOTAL 14.60717 DISTAN 0.610D-02 % :REDuction and DMIX in Broyd: 1.0960 0.2000 :INFO : Dynamic rescale 0.198D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 146 :INFO : Bounds 0.597D-01 0.200D+00 0.835D+01 0.597D-01 :DIRM : MEMORY 8/8 RESCALE 1.983 RED 1.264 PRED 0.020 NEXT 0.012 :INFO : DMIXM and Projections 0.597D-01 0.120D-01 :DIRP : |BROYD|= 0.238D-02 |PRATT|= 0.143D-02 ANGLE= 4.5 DEGREES :DIRB : |BROYD|= 0.361D-02 |PRATT|= 0.285D-02 ANGLE= 25.9 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0402367 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8859993 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5368820 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13704064 ------- UO2.scf0 -------- --------- :ITE176:176. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14757E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75497E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336356E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336356E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6118746E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6118746E-02 :DEN : DENSITY INTEGRALS = -20903.06457123 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84839 -2.84839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53362 -2.84839 -0.68523 v5,v5c,v5x -3.53362 -2.84839 -0.68523 :VZERY:v0,v0c,v0x -0.80625 0.00000 -0.80625 v5,v5c,v5x -0.80625 0.00000 -0.80625 :VZERX:v0,v0c,v0x -0.80625 0.00000 -0.80625 v5,v5c,v5x -0.80625 0.00000 -0.80625 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4430 E(BOTTOM)= -2.960 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6010 E(BOTTOM)= -1.106 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3962784 -0.6074272 -0.5552605 -0.5552605 -0.5552605 :EIG00006: -0.5088239 0.3286495 0.3286495 0.3286495 0.5607546 :EIG00011: 0.5607546 0.5607546 0.8883085 0.8883085 0.8883085 :EIG00016: 0.9280567 0.9596732 0.9596732 0.9596732 1.0312556 :EIG00021: 1.0565510 1.0565510 1.5873472 1.5873472 1.5873472 :EIG00026: 1.7914510 1.7914510 1.7914510 2.1801605 2.5137133 :EIG00031: 2.5137133 2.5680263 2.5680263 2.5680263 3.0445955 :EIG00036: 3.0445955 3.0445955 3.1672939 3.1672939 3.1672939 :EIG00041: 3.2668546 3.5605837 3.5605837 3.6899448 3.6899448 :EIG00046: 3.6899448 3.7026435 3.7026435 3.7026435 3.7100406 :EIG00051: 3.7100406 3.8456020 4.0133667 4.0281621 4.0281621 :EIG00056: 4.0281621 4.0935079 4.0935079 4.0935079 4.2871997 :EIG00061: 4.2871997 4.2871997 4.4353387 4.4353387 4.4353387 :EIG00066: 4.7336568 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3962784 -2.3962784 -1.0694277 -1.0694277 -0.6074272 -0.6074272 -0.5088272 -0.5088272 -0.3982855 -0.3982855 -0.3982855 -0.3982855 0.3266865 0.3266865 0.3266865 0.3266865 0.3318329 0.3318329 0.5537226 0.5537226 0.5628508 0.5628508 0.5628508 0.5628508 0.8619478 0.8619478 0.8812874 0.8812874 0.8812874 0.8812874 0.9447375 0.9447375 0.9628367 0.9628367 0.9628367 0.9628367 0.9755617 0.9755617 1.0312556 1.0312556 1.0548649 1.0548649 1.0548649 1.0548649 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.885899 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2188 0.4932 2.1699 0.0000 0.0000 0.0000 0.1113 0.3984 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3734 4.8486 -0.6581 0.0346 -0.5072 0.0152 -0.4780 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4613 0.3702 0.5041 0.4586 0.4389 2.1547 0.8195 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536808 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0596 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5553 0.1333 -0.5279 0.0271 -0.6707 0.0087 -0.7511 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: 0.0218 0.5144 4.4611 0.4910 0.0325 0.5721 0.0083 0.6018 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.153189 :SUM : SUM OF EIGENVALUES = -3.108920279 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96715671782 = 15.7687994435 sum_i Sigma_oo(i)*n(i)/2= 15.2463850259 *n/2= 17.2055272324 :EORB -0.53201046678 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698003278 Ry :2S 001: 2S -1588.898090196 Ry :2PP001: 2P* -1531.628360205 Ry :2P 001: 2P -1250.141944213 Ry :3S 001: 3S -400.292890443 Ry :3PP001: 3P* -374.363761665 Ry :3P 001: 3P -309.502911009 Ry :3DD001: 3D* -268.635522829 Ry :3D 001: 3D -255.485746354 Ry :4S 001: 4S -101.221845058 Ry :4PP001: 4P* -89.558423116 Ry :4P 001: 4P -72.648885440 Ry :4DD001: 4D* -54.130865878 Ry :4D 001: 4D -51.023168921 Ry :5S 001: 5S -21.666942269 Ry :5PP001: 5P* -17.147448716 Ry :5P 001: 5P -13.146199565 Ry :4FF001: 4F* -26.695528287 Ry :4F 001: 4F -25.885954083 Ry :5DD001: 5D* -6.543593217 Ry :5D 001: 5D -5.948725561 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368370245 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.604115 0.000000 7235096.688197 7238615.292311 :RTO002: 2 15.031628 0.000000 304.051813 319.083441 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1953413 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8805885 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5368084 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14955 0.99862 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0402367 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8859993 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5368820 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0042209 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000598 :DIS : CHARGE DISTANCE ( 0.0042209 for atom 1 spin 1) 0.0014468 :BIG check (qbig,qrms,qtot) 0.141D-02 0.172D-02 0.145D-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 12.76339 DISTAN 0.147D-01 % :CHARG: CLM CHARGE TOTAL 14.60716 DISTAN 0.525D-02 % :REDuction and DMIX in Broyd: 1.0966 0.2000 :INFO : Dynamic rescale 0.198D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 147 :INFO : Bounds 0.694D-01 0.200D+00 0.820D+01 0.694D-01 :DIRM : MEMORY 8/8 RESCALE 1.982 RED 0.860 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.694D-01 0.122D-01 :DIRP : |BROYD|= 0.156D-02 |PRATT|= 0.143D-02 ANGLE= 4.1 DEGREES :DIRB : |BROYD|= 0.234D-02 |PRATT|= 0.285D-02 ANGLE= 24.1 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0405905 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8857329 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5368383 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13684885 ------- UO2.scf0 -------- --------- :ITE177:177. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14762E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75505E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336168E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336168E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6118486E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6118486E-02 :DEN : DENSITY INTEGRALS = -20903.05677568 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84861 -2.84861 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53386 -2.84861 -0.68525 v5,v5c,v5x -3.53386 -2.84861 -0.68525 :VZERY:v0,v0c,v0x -0.80628 0.00000 -0.80628 v5,v5c,v5x -0.80628 0.00000 -0.80628 :VZERX:v0,v0c,v0x -0.80628 0.00000 -0.80628 v5,v5c,v5x -0.80628 0.00000 -0.80628 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6010 E(BOTTOM)= -1.106 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3963171 -0.6073732 -0.5552714 -0.5552714 -0.5552714 :EIG00006: -0.5087719 0.3287020 0.3287020 0.3287020 0.5607936 :EIG00011: 0.5607936 0.5607936 0.8882867 0.8882867 0.8882867 :EIG00016: 0.9280465 0.9596745 0.9596745 0.9596745 1.0313201 :EIG00021: 1.0565848 1.0565848 1.5873743 1.5873743 1.5873743 :EIG00026: 1.7915581 1.7915581 1.7915581 2.1802186 2.5137564 :EIG00031: 2.5137564 2.5680835 2.5680835 2.5680835 3.0447094 :EIG00036: 3.0447094 3.0447094 3.1678678 3.1678678 3.1678678 :EIG00041: 3.2673162 3.5606298 3.5606298 3.6899900 3.6899900 :EIG00046: 3.6899900 3.7026924 3.7026924 3.7026924 3.7101079 :EIG00051: 3.7101079 3.8456441 4.0134228 4.0283186 4.0283186 :EIG00056: 4.0283186 4.0935679 4.0935679 4.0935679 4.2877965 :EIG00061: 4.2877965 4.2877965 4.4364355 4.4364355 4.4364355 :EIG00066: 4.7345754 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3963171 -2.3963171 -1.0694525 -1.0694525 -0.6073732 -0.6073732 -0.5087752 -0.5087752 -0.3982915 -0.3982915 -0.3982915 -0.3982915 0.3267389 0.3267389 0.3267389 0.3267389 0.3318858 0.3318858 0.5537646 0.5537646 0.5628884 0.5628884 0.5628884 0.5628884 0.8619449 0.8619449 0.8812798 0.8812798 0.8812798 0.8812798 0.9447134 0.9447134 0.9628304 0.9628304 0.9628304 0.9628304 0.9755476 0.9755476 1.0313201 1.0313201 1.0548986 1.0548986 1.0548986 1.0548986 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.885994 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2188 0.4933 2.1699 0.0000 0.0000 0.0000 0.1113 0.3984 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3734 4.8487 -0.6581 0.0346 -0.5072 0.0152 -0.4780 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4619 0.3701 0.5042 0.4587 0.4389 2.1548 0.8195 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536781 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0596 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5553 0.1333 -0.5279 0.0271 -0.6707 0.0087 -0.7511 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: 0.0218 0.5146 4.4611 0.4910 0.0325 0.5721 0.0083 0.6018 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.153189 :SUM : SUM OF EIGENVALUES = -3.108255904 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96715671782 = 15.7687994435 sum_i Sigma_oo(i)*n(i)/2= 15.2463850259 *n/2= 17.2055272324 :EORB -0.53201046678 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698100822 Ry :2S 001: 2S -1588.898195998 Ry :2PP001: 2P* -1531.628464038 Ry :2P 001: 2P -1250.142049908 Ry :3S 001: 3S -400.293005914 Ry :3PP001: 3P* -374.363876581 Ry :3P 001: 3P -309.503026568 Ry :3DD001: 3D* -268.635637602 Ry :3D 001: 3D -255.485861465 Ry :4S 001: 4S -101.221958562 Ry :4PP001: 4P* -89.558536590 Ry :4P 001: 4P -72.648998373 Ry :4DD001: 4D* -54.130978926 Ry :4D 001: 4D -51.023281855 Ry :5S 001: 5S -21.667050867 Ry :5PP001: 5P* -17.147555957 Ry :5P 001: 5P -13.146302707 Ry :4FF001: 4F* -26.695642307 Ry :4F 001: 4F -25.886068017 Ry :5DD001: 5D* -6.543689515 Ry :5D 001: 5D -5.948819743 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368336268 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.642283 0.000000 7235096.690082 7238615.332366 :RTO002: 2 15.031673 0.000000 304.051829 319.083502 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1953002 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8806839 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367814 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14955 0.99862 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0405905 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8857329 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5368383 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040733 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000496 :DIS : CHARGE DISTANCE ( 0.0040733 for atom 1 spin 1) 0.0013908 :BIG check (qbig,qrms,qtot) 0.136D-02 0.166D-02 0.139D-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 12.76541 DISTAN 0.136D-01 % :CHARG: CLM CHARGE TOTAL 14.60716 DISTAN 0.523D-02 % :REDuction and DMIX in Broyd: 1.0967 0.2000 :INFO : Dynamic rescale 0.193D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 148 :INFO : Bounds 0.708D-01 0.200D+00 0.813D+01 0.708D-01 :DIRM : MEMORY 8/8 RESCALE 1.927 RED 0.980 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.708D-01 0.123D-01 :DIRP : |BROYD|= 0.162D-03 |PRATT|= 0.131D-02 ANGLE= 7.1 DEGREES :DIRB : |BROYD|= 0.272D-03 |PRATT|= 0.283D-02 ANGLE= 29.0 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0406344 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8856981 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5368337 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13678853 ------- UO2.scf0 -------- --------- :ITE178:178. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14763E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75506E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336042E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5336042E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6118400E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6118400E-02 :DEN : DENSITY INTEGRALS = -20903.05557992 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84863 -2.84863 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53389 -2.84863 -0.68526 v5,v5c,v5x -3.53389 -2.84863 -0.68526 :VZERY:v0,v0c,v0x -0.80629 0.00000 -0.80629 v5,v5c,v5x -0.80629 0.00000 -0.80629 :VZERX:v0,v0c,v0x -0.80629 0.00000 -0.80629 v5,v5c,v5x -0.80629 0.00000 -0.80629 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6010 E(BOTTOM)= -1.106 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3963231 -0.6073668 -0.5552738 -0.5552738 -0.5552738 :EIG00006: -0.5087653 0.3287082 0.3287082 0.3287082 0.5607981 :EIG00011: 0.5607981 0.5607981 0.8882792 0.8882792 0.8882792 :EIG00016: 0.9280387 0.9596693 0.9596693 0.9596693 1.0313263 :EIG00021: 1.0565884 1.0565884 1.5873770 1.5873770 1.5873770 :EIG00026: 1.7915637 1.7915637 1.7915637 2.1802223 2.5137613 :EIG00031: 2.5137613 2.5680902 2.5680902 2.5680902 3.0447130 :EIG00036: 3.0447130 3.0447130 3.1678722 3.1678722 3.1678722 :EIG00041: 3.2673212 3.5606342 3.5606342 3.6899950 3.6899950 :EIG00046: 3.6899950 3.7026980 3.7026980 3.7026980 3.7101158 :EIG00051: 3.7101158 3.8456484 4.0134264 4.0283260 4.0283260 :EIG00056: 4.0283260 4.0935746 4.0935746 4.0935746 4.2878016 :EIG00061: 4.2878016 4.2878016 4.4364382 4.4364382 4.4364382 :EIG00066: 4.7345807 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3963231 -2.3963231 -1.0694567 -1.0694567 -0.6073668 -0.6073668 -0.5087687 -0.5087687 -0.3982933 -0.3982933 -0.3982933 -0.3982933 0.3267450 0.3267450 0.3267450 0.3267450 0.3318920 0.3318920 0.5537695 0.5537695 0.5628925 0.5628925 0.5628925 0.5628925 0.8619372 0.8619372 0.8812727 0.8812727 0.8812727 0.8812727 0.9447057 0.9447057 0.9628249 0.9628249 0.9628249 0.9628249 0.9755423 0.9755423 1.0313263 1.0313263 1.0549021 1.0549021 1.0549021 1.0549021 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.886033 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2188 0.4933 2.1699 0.0000 0.0000 0.0000 0.1113 0.3984 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3734 4.8487 -0.6581 0.0346 -0.5072 0.0152 -0.4780 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4614 0.3701 0.5042 0.4587 0.4389 2.1548 0.8195 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536777 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5944 0.0596 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5552 0.1333 -0.5279 0.0271 -0.6707 0.0087 -0.7511 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: 0.0218 0.5146 4.4611 0.4911 0.0325 0.5721 0.0083 0.6019 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.153212 :SUM : SUM OF EIGENVALUES = -3.108179044 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96715671782 = 15.7687994435 sum_i Sigma_oo(i)*n(i)/2= 15.2463850259 *n/2= 17.2055272324 :EORB -0.53201046678 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698117891 Ry :2S 001: 2S -1588.898213779 Ry :2PP001: 2P* -1531.628481663 Ry :2P 001: 2P -1250.142067679 Ry :3S 001: 3S -400.293024044 Ry :3PP001: 3P* -374.363894721 Ry :3P 001: 3P -309.503044624 Ry :3DD001: 3D* -268.635655761 Ry :3D 001: 3D -255.485879616 Ry :4S 001: 4S -101.221975079 Ry :4PP001: 4P* -89.558553120 Ry :4P 001: 4P -72.649014616 Ry :4DD001: 4D* -54.130995222 Ry :4D 001: 4D -51.023298076 Ry :5S 001: 5S -21.667065637 Ry :5PP001: 5P* -17.147570540 Ry :5P 001: 5P -13.146316728 Ry :4FF001: 4F* -26.695658751 Ry :4F 001: 4F -25.886084420 Ry :5DD001: 5D* -6.543702666 Ry :5D 001: 5D -5.948832625 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368332354 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.649331 0.000000 7235096.691953 7238615.341283 :RTO002: 2 15.031676 0.000000 304.051831 319.083507 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1952915 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8807233 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367773 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.14957 0.99862 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0406344 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8856981 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5368337 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040164 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000495 :DIS : CHARGE DISTANCE ( 0.0040164 for atom 1 spin 1) 0.0013718 :BIG check (qbig,qrms,qtot) 0.134D-02 0.164D-02 0.137D-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 12.76562 DISTAN 0.134D-01 % :CHARG: CLM CHARGE TOTAL 14.60716 DISTAN 0.516D-02 % :REDuction and DMIX in Broyd: 1.0967 0.2000 :INFO : Dynamic rescale 0.189D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 149 :INFO : Bounds 0.718D-01 0.200D+00 0.351D+01 0.718D-01 :DIRM : MEMORY 8/8 RESCALE 1.887 RED 0.987 PRED 0.012 NEXT 0.028 :INFO : DMIXM and Projections 0.718D-01 0.285D-01 :DIRP : |BROYD|= 0.111D-01 |PRATT|= 0.128D-02 ANGLE= 3.9 DEGREES :DIRB : |BROYD|= 0.175D-01 |PRATT|= 0.282D-02 ANGLE= 27.9 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0433631 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8836145 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5365112 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13677075 ------- UO2.scf0 -------- --------- :ITE179:179. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14798E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75566E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5333702E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5333702E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115857E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115857E-02 :DEN : DENSITY INTEGRALS = -20902.99191365 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85027 -2.85027 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53570 -2.85027 -0.68543 v5,v5c,v5x -3.53570 -2.85027 -0.68543 :VZERY:v0,v0c,v0x -0.80653 0.00000 -0.80653 v5,v5c,v5x -0.80653 0.00000 -0.80653 :VZERX:v0,v0c,v0x -0.80653 0.00000 -0.80653 v5,v5c,v5x -0.80653 0.00000 -0.80653 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3966407 -0.6069513 -0.5553737 -0.5553737 -0.5553737 :EIG00006: -0.5083411 0.3291107 0.3291107 0.3291107 0.5610951 :EIG00011: 0.5610951 0.5610951 0.8878606 0.8878606 0.8878606 :EIG00016: 0.9276184 0.9593805 0.9593805 0.9593805 1.0318025 :EIG00021: 1.0568397 1.0568397 1.5875776 1.5875776 1.5875776 :EIG00026: 1.7919585 1.7919585 1.7919585 2.1806244 2.5140879 :EIG00031: 2.5140879 2.5685276 2.5685276 2.5685276 3.0449766 :EIG00036: 3.0449766 3.0449766 3.1681683 3.1681683 3.1681683 :EIG00041: 3.2676501 3.5609725 3.5609725 3.6903362 3.6903362 :EIG00046: 3.6903362 3.7030702 3.7030702 3.7030702 3.7106308 :EIG00051: 3.7106308 3.8459549 4.0138143 4.0288500 4.0288500 :EIG00056: 4.0288500 4.0940286 4.0940286 4.0940286 4.2881470 :EIG00061: 4.2881470 4.2881470 4.4367323 4.4367323 4.4367323 :EIG00066: 4.7349304 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3966407 -2.3966407 -1.0696655 -1.0696655 -0.6069513 -0.6069513 -0.5083445 -0.5083445 -0.3983556 -0.3983556 -0.3983556 -0.3983556 0.3271461 0.3271461 0.3271461 0.3271461 0.3322968 0.3322968 0.5540922 0.5540922 0.5631718 0.5631718 0.5631718 0.5631718 0.8615078 0.8615078 0.8808773 0.8808773 0.8808773 0.8808773 0.9442932 0.9442932 0.9625217 0.9625217 0.9625217 0.9625217 0.9752523 0.9752523 1.0318025 1.0318025 1.0551524 1.0551524 1.0551524 1.0551524 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.888729 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2192 0.4935 2.1720 0.0000 0.0000 0.0000 0.1113 0.3986 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3738 4.8494 -0.6582 0.0346 -0.5068 0.0152 -0.4776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4620 0.3698 0.5045 0.4589 0.4393 2.1569 0.8192 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536453 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5941 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5548 0.1332 -0.5280 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5149 4.4609 0.4914 0.0325 0.5722 0.0083 0.6020 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.154795 :SUM : SUM OF EIGENVALUES = -3.102630246 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.96715671782 = 15.7687994435 sum_i Sigma_oo(i)*n(i)/2= 15.2463850259 *n/2= 17.2055272324 :EORB -0.53201046678 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698938541 Ry :2S 001: 2S -1588.899095160 Ry :2PP001: 2P* -1531.629348716 Ry :2P 001: 2P -1250.142948254 Ry :3S 001: 3S -400.293970942 Ry :3PP001: 3P* -374.364838209 Ry :3P 001: 3P -309.503991223 Ry :3DD001: 3D* -268.636598552 Ry :3D 001: 3D -255.486824463 Ry :4S 001: 4S -101.222890719 Ry :4PP001: 4P* -89.559468722 Ry :4P 001: 4P -72.649923415 Ry :4DD001: 4D* -54.131905358 Ry :4D 001: 4D -51.024206596 Ry :5S 001: 5S -21.667929225 Ry :5PP001: 5P* -17.148423288 Ry :5P 001: 5P -13.147136807 Ry :4FF001: 4F* -26.696576774 Ry :4F 001: 4F -25.887001415 Ry :5DD001: 5D* -6.544469099 Ry :5D 001: 5D -5.949582486 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368068636 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.075451 0.000000 7235096.726187 7238615.801638 :RTO002: 2 15.031921 0.000000 304.051957 319.083878 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1948299 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8834216 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5364526 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15116 0.99860 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0433631 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8836145 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5365112 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005558 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000604 :DIS : CHARGE DISTANCE ( 0.0005558 for atom 1 spin 1) 0.0002256 :BIG check (qbig,qrms,qtot) 0.185D-03 0.230D-03 0.226D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.78073 DISTAN 0.132D-02 % :CHARG: CLM CHARGE TOTAL 14.60712 DISTAN 0.738D-03 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.192D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 150 :INFO : Bounds 0.144D+00 0.200D+00 0.416D+00 0.144D+00 :DIRM : MEMORY 8/8 RESCALE 1.925 RED 0.135 PRED 0.028 NEXT 0.241 :INFO : DMIXM and Projections 0.144D+00 0.241D+00 :DIRP : |BROYD|= 0.514D-04 |PRATT|= 0.258D-03 ANGLE= 80.7 DEGREES :DIRB : |BROYD|= 0.152D-03 |PRATT|= 0.763D-03 ANGLE= 96.0 DEGREES MSEC1 MIXING SCHEME WITH 0.144 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0433765 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8836177 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5365029 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13568002 ------- UO2.scf0 -------- --------- :ITE180:180. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14799E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75566E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5333740E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5333740E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115695E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115695E-02 :DEN : DENSITY INTEGRALS = -20902.99294003 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85027 -2.85027 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53569 -2.85027 -0.68542 v5,v5c,v5x -3.53569 -2.85027 -0.68542 :VZERY:v0,v0c,v0x -0.80653 0.00000 -0.80653 v5,v5c,v5x -0.80653 0.00000 -0.80653 :VZERX:v0,v0c,v0x -0.80653 0.00000 -0.80653 v5,v5c,v5x -0.80653 0.00000 -0.80653 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3966349 -0.6069527 -0.5553692 -0.5553692 -0.5553692 :EIG00006: -0.5083430 0.3291102 0.3291102 0.3291102 0.5610950 :EIG00011: 0.5610950 0.5610950 0.8878667 0.8878667 0.8878667 :EIG00016: 0.9276249 0.9593854 0.9593854 0.9593854 1.0318050 :EIG00021: 1.0568422 1.0568422 1.5875788 1.5875788 1.5875788 :EIG00026: 1.7919609 1.7919609 1.7919609 2.1806298 2.5140897 :EIG00031: 2.5140897 2.5685285 2.5685285 2.5685285 3.0449785 :EIG00036: 3.0449785 3.0449785 3.1681706 3.1681706 3.1681706 :EIG00041: 3.2676509 3.5609757 3.5609757 3.6903378 3.6903378 :EIG00046: 3.6903378 3.7030714 3.7030714 3.7030714 3.7106309 :EIG00051: 3.7106309 3.8459573 4.0138199 4.0288520 4.0288520 :EIG00056: 4.0288520 4.0940302 4.0940302 4.0940302 4.2881490 :EIG00061: 4.2881490 4.2881490 4.4367378 4.4367378 4.4367378 :EIG00066: 4.7349325 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3966349 -2.3966349 -1.0696603 -1.0696603 -0.6069527 -0.6069527 -0.5083463 -0.5083463 -0.3983513 -0.3983513 -0.3983513 -0.3983513 0.3271456 0.3271456 0.3271456 0.3271456 0.3322963 0.3322963 0.5540918 0.5540918 0.5631719 0.5631719 0.5631719 0.5631719 0.8615141 0.8615141 0.8808832 0.8808832 0.8808832 0.8808832 0.9442996 0.9442996 0.9625268 0.9625268 0.9625268 0.9625268 0.9752573 0.9752573 1.0318050 1.0318050 1.0551549 1.0551549 1.0551549 1.0551549 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.890998 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2192 0.4935 2.1743 0.0000 0.0000 0.0000 0.1113 0.3986 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3737 4.8494 -0.6582 0.0346 -0.5068 0.0152 -0.4776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4618 0.3698 0.5045 0.4589 0.4393 2.1591 0.8193 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536598 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5942 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5548 0.1332 -0.5280 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5150 4.4611 0.4914 0.0325 0.5723 0.0083 0.6021 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.157506 :SUM : SUM OF EIGENVALUES = -3.100261368 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97464884711 = 15.7726125685 sum_i Sigma_oo(i)*n(i)/2= 15.2549577708 *n/2= 17.2095805652 :EORB -0.531757719882 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698920580 Ry :2S 001: 2S -1588.899078088 Ry :2PP001: 2P* -1531.629331421 Ry :2P 001: 2P -1250.142931171 Ry :3S 001: 3S -400.293955623 Ry :3PP001: 3P* -374.364822721 Ry :3P 001: 3P -309.503976079 Ry :3DD001: 3D* -268.636583008 Ry :3D 001: 3D -255.486809022 Ry :4S 001: 4S -101.222878188 Ry :4PP001: 4P* -89.559456156 Ry :4P 001: 4P -72.649911279 Ry :4DD001: 4D* -54.131893154 Ry :4D 001: 4D -51.024194515 Ry :5S 001: 5S -21.667919461 Ry :5PP001: 5P* -17.148413678 Ry :5P 001: 5P -13.147127650 Ry :4FF001: 4F* -26.696564532 Ry :4F 001: 4F -25.886989236 Ry :5DD001: 5D* -6.544460444 Ry :5D 001: 5D -5.949573981 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368071705 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.072747 0.000000 7235096.721770 7238615.794517 :RTO002: 2 15.031996 0.000000 304.051954 319.083949 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1949809 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8856911 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5365977 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15387 0.99858 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0433765 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8836177 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5365029 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015892 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000949 :DIS : CHARGE DISTANCE ( 0.0015892 for atom 1 spin 1) 0.0005930 :BIG check (qbig,qrms,qtot) 0.530D-03 0.651D-03 0.593D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.78072 DISTAN 0.522D-02 % :CHARG: CLM CHARGE TOTAL 14.60712 DISTAN 0.182D-02 % :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.192D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 151 :INFO : Bounds 0.718D-01 0.200D+00 0.148D+01 0.718D-01 :DIRM : MEMORY 8/8 RESCALE 1.917 RED 2.677 PRED 0.241 NEXT 0.067 :INFO : DMIXM and Projections 0.718D-01 0.674D-01 :DIRP : |BROYD|= 0.193D-02 |PRATT|= 0.509D-03 ANGLE= 5.7 DEGREES :DIRB : |BROYD|= 0.297D-02 |PRATT|= 0.102D-02 ANGLE= 22.5 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0429087 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8839660 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5365627 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13309510 ------- UO2.scf0 -------- --------- :ITE181:181. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14793E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75555E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5334011E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5334011E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6116139E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6116139E-02 :DEN : DENSITY INTEGRALS = -20903.00294148 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84999 -2.84999 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53539 -2.84999 -0.68540 v5,v5c,v5x -3.53539 -2.84999 -0.68540 :VZERY:v0,v0c,v0x -0.80649 0.00000 -0.80649 v5,v5c,v5x -0.80649 0.00000 -0.80649 :VZERX:v0,v0c,v0x -0.80649 0.00000 -0.80649 v5,v5c,v5x -0.80649 0.00000 -0.80649 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3965851 -0.6070209 -0.5553553 -0.5553553 -0.5553553 :EIG00006: -0.5084122 0.3290434 0.3290434 0.3290434 0.5610459 :EIG00011: 0.5610459 0.5610459 0.8879333 0.8879333 0.8879333 :EIG00016: 0.9276916 0.9594312 0.9594312 0.9594312 1.0317226 :EIG00021: 1.0567982 1.0567982 1.5875448 1.5875448 1.5875448 :EIG00026: 1.7918926 1.7918926 1.7918926 2.1805569 2.5140337 :EIG00031: 2.5140337 2.5684546 2.5684546 2.5684546 3.0449330 :EIG00036: 3.0449330 3.0449330 3.1681193 3.1681193 3.1681193 :EIG00041: 3.2675944 3.5609162 3.5609162 3.6902793 3.6902793 :EIG00046: 3.6902793 3.7030083 3.7030083 3.7030083 3.7105444 :EIG00051: 3.7105444 3.8459036 4.0137491 4.0287620 4.0287620 :EIG00056: 4.0287620 4.0939526 4.0939526 4.0939526 4.2880896 :EIG00061: 4.2880896 4.2880896 4.4366837 4.4366837 4.4366837 :EIG00066: 4.7348724 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3965851 -2.3965851 -1.0696285 -1.0696285 -0.6070209 -0.6070209 -0.5084156 -0.5084156 -0.3983436 -0.3983436 -0.3983436 -0.3983436 0.3270790 0.3270790 0.3270790 0.3270790 0.3322291 0.3322291 0.5540385 0.5540385 0.5631256 0.5631256 0.5631256 0.5631256 0.8615824 0.8615824 0.8809461 0.8809461 0.8809461 0.8809461 0.9443650 0.9443650 0.9625749 0.9625749 0.9625749 0.9625749 0.9753032 0.9753032 1.0317226 1.0317226 1.0551111 1.0551111 1.0551111 1.0551111 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.890575 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2191 0.4935 2.1740 0.0000 0.0000 0.0000 0.1113 0.3986 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3737 4.8493 -0.6582 0.0346 -0.5069 0.0152 -0.4777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4617 0.3699 0.5044 0.4589 0.4393 2.1588 0.8193 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536643 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5943 0.0595 0.0170 0.0000 0.0000 0.0000 0.0196 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5549 0.1332 -0.5279 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5149 4.4611 0.4914 0.0325 0.5723 0.0083 0.6021 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.157262 :SUM : SUM OF EIGENVALUES = -3.101188383 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97464884711 = 15.7726125685 sum_i Sigma_oo(i)*n(i)/2= 15.2549577708 *n/2= 17.2095805652 :EORB -0.531757719882 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698796310 Ry :2S 001: 2S -1588.898943010 Ry :2PP001: 2P* -1531.629198915 Ry :2P 001: 2P -1250.142796235 Ry :3S 001: 3S -400.293808001 Ry :3PP001: 3P* -374.364675823 Ry :3P 001: 3P -309.503828342 Ry :3DD001: 3D* -268.636436287 Ry :3D 001: 3D -255.486661862 Ry :4S 001: 4S -101.222733068 Ry :4PP001: 4P* -89.559311076 Ry :4P 001: 4P -72.649766891 Ry :4DD001: 4D* -54.131748613 Ry :4D 001: 4D -51.024050118 Ry :5S 001: 5S -21.667780330 Ry :5PP001: 5P* -17.148276252 Ry :5P 001: 5P -13.146995379 Ry :4FF001: 4F* -26.696418723 Ry :4F 001: 4F -25.886843535 Ry :5DD001: 5D* -6.544336863 Ry :5D 001: 5D -5.949453090 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368110608 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.002694 0.000000 7235096.720035 7238615.722729 :RTO002: 2 15.031935 0.000000 304.051931 319.083865 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1950694 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8852675 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366430 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.15362 0.99858 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0429087 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8839660 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5365627 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010216 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000809 :DIS : CHARGE DISTANCE ( 0.0010216 for atom 1 spin 1) 0.0003945 :BIG check (qbig,qrms,qtot) 0.341D-03 0.420D-03 0.394D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.77815 DISTAN 0.321D-02 % :CHARG: CLM CHARGE TOTAL 14.60712 DISTAN 0.113D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.192D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 152 :INFO : Bounds 0.116D+00 0.200D+00 0.105D+01 0.116D+00 :DIRM : MEMORY 8/8 RESCALE 1.915 RED 0.618 PRED 0.067 NEXT 0.095 :INFO : DMIXM and Projections 0.116D+00 0.948D-01 :DIRP : |BROYD|= 0.846D-03 |PRATT|= 0.506D-03 ANGLE= 171.7 DEGREES :DIRB : |BROYD|= 0.125D-02 |PRATT|= 0.102D-02 ANGLE= 153.9 DEGREES MSEC1 MIXING SCHEME WITH 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0431161 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8838256 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5365292 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.13326106 ------- UO2.scf0 -------- --------- :ITE182:182. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14796E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75560E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5334040E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5334040E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115860E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115860E-02 :DEN : DENSITY INTEGRALS = -20902.99980579 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85010 -2.85010 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53550 -2.85010 -0.68540 v5,v5c,v5x -3.53550 -2.85010 -0.68540 :VZERY:v0,v0c,v0x -0.80651 0.00000 -0.80651 v5,v5c,v5x -0.80651 0.00000 -0.80651 :VZERX:v0,v0c,v0x -0.80651 0.00000 -0.80651 v5,v5c,v5x -0.80651 0.00000 -0.80651 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3965997 -0.6069937 -0.5553560 -0.5553560 -0.5553560 :EIG00006: -0.5083851 0.3290710 0.3290710 0.3290710 0.5610665 :EIG00011: 0.5610665 0.5610665 0.8879119 0.8879119 0.8879119 :EIG00016: 0.9276702 0.9594173 0.9594173 0.9594173 1.0317615 :EIG00021: 1.0568197 1.0568197 1.5875605 1.5875605 1.5875605 :EIG00026: 1.7919244 1.7919244 1.7919244 2.1805967 2.5140592 :EIG00031: 2.5140592 2.5684864 2.5684864 2.5684864 3.0449544 :EIG00036: 3.0449544 3.0449544 3.1681432 3.1681432 3.1681432 :EIG00041: 3.2676188 3.5609456 3.5609456 3.6903058 3.6903058 :EIG00046: 3.6903058 3.7030359 3.7030359 3.7030359 3.7105809 :EIG00051: 3.7105809 3.8459290 4.0137881 4.0288031 4.0288031 :EIG00056: 4.0288031 4.0939872 4.0939872 4.0939872 4.2881167 :EIG00061: 4.2881167 4.2881167 4.4367145 4.4367145 4.4367145 :EIG00066: 4.7348996 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3965997 -2.3965997 -1.0696361 -1.0696361 -0.6069937 -0.6069937 -0.5083884 -0.5083884 -0.3983419 -0.3983419 -0.3983419 -0.3983419 0.3271065 0.3271065 0.3271065 0.3271065 0.3322567 0.3322567 0.5540606 0.5540606 0.5631453 0.5631453 0.5631453 0.5631453 0.8615603 0.8615603 0.8809260 0.8809260 0.8809260 0.8809260 0.9443441 0.9443441 0.9625601 0.9625601 0.9625601 0.9625601 0.9752894 0.9752894 1.0317615 1.0317615 1.0551325 1.0551325 1.0551325 1.0551325 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.900953 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2192 0.4935 2.1843 0.0000 0.0000 0.0000 0.1113 0.3986 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3737 4.8493 -0.6582 0.0346 -0.5069 0.0152 -0.4776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4619 0.3698 0.5044 0.4589 0.4393 2.1691 0.8191 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536608 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5942 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5549 0.1332 -0.5279 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5149 4.4610 0.4914 0.0325 0.5725 0.0083 0.6023 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.168355 :SUM : SUM OF EIGENVALUES = -3.092185917 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97544498066 = 15.7724616403 sum_i Sigma_oo(i)*n(i)/2= 15.2546654958 *n/2= 17.2195660793 :EORB -0.532433126952 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698829982 Ry :2S 001: 2S -1588.898981837 Ry :2PP001: 2P* -1531.629236492 Ry :2P 001: 2P -1250.142834996 Ry :3S 001: 3S -400.293853807 Ry :3PP001: 3P* -374.364721153 Ry :3P 001: 3P -309.503874393 Ry :3DD001: 3D* -268.636481472 Ry :3D 001: 3D -255.486707339 Ry :4S 001: 4S -101.222781108 Ry :4PP001: 4P* -89.559359060 Ry :4P 001: 4P -72.649815121 Ry :4DD001: 4D* -54.131796820 Ry :4D 001: 4D -51.024098414 Ry :5S 001: 5S -21.667829029 Ry :5PP001: 5P* -17.148324371 Ry :5P 001: 5P -13.147041727 Ry :4FF001: 4F* -26.696467378 Ry :4F 001: 4F -25.886892221 Ry :5DD001: 5D* -6.544379971 Ry :5D 001: 5D -5.949495191 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368097802 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.033713 0.000000 7235096.716335 7238615.750048 :RTO002: 2 15.031966 0.000000 304.051938 319.083904 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1958527 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8956455 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366084 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16471 0.99848 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0431161 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8838256 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5365292 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0091578 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000954 :DIS : CHARGE DISTANCE ( 0.0091578 for atom 1 spin 1) 0.0031162 :BIG check (qbig,qrms,qtot) 0.305D-02 0.374D-02 0.312D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.77926 DISTAN 0.305D-01 % :CHARG: CLM CHARGE TOTAL 14.60712 DISTAN 0.112D-01 % :REDuction and DMIX in Broyd: 1.0925 0.2000 :INFO : Dynamic rescale 0.191D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 153 :INFO : Bounds 0.581D-01 0.200D+00 0.502D+01 0.581D-01 :DIRM : MEMORY 8/8 RESCALE 1.910 RED 9.851 PRED 0.095 NEXT 0.020 :INFO : DMIXM and Projections 0.581D-01 0.199D-01 :DIRP : |BROYD|= 0.404D-02 |PRATT|= 0.239D-02 ANGLE= 4.3 DEGREES :DIRB : |BROYD|= 0.624D-02 |PRATT|= 0.502D-02 ANGLE= 24.9 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0421278 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8845634 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366544 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12529542 ------- UO2.scf0 -------- --------- :ITE183:183. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14782E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75538E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5334739E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5334739E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6116890E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6116890E-02 :DEN : DENSITY INTEGRALS = -20903.02078585 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84953 -2.84953 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53487 -2.84953 -0.68535 v5,v5c,v5x -3.53487 -2.84953 -0.68535 :VZERY:v0,v0c,v0x -0.80642 0.00000 -0.80642 v5,v5c,v5x -0.80642 0.00000 -0.80642 :VZERX:v0,v0c,v0x -0.80642 0.00000 -0.80642 v5,v5c,v5x -0.80642 0.00000 -0.80642 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3964949 -0.6071391 -0.5553268 -0.5553268 -0.5553268 :EIG00006: -0.5085329 0.3289289 0.3289289 0.3289289 0.5609613 :EIG00011: 0.5609613 0.5609613 0.8880519 0.8880519 0.8880519 :EIG00016: 0.9278109 0.9595129 0.9595129 0.9595129 1.0315873 :EIG00021: 1.0567267 1.0567267 1.5874878 1.5874878 1.5874878 :EIG00026: 1.7917802 1.7917802 1.7917802 2.1804430 2.5139407 :EIG00031: 2.5139407 2.5683300 2.5683300 2.5683300 3.0448580 :EIG00036: 3.0448580 3.0448580 3.1680348 3.1680348 3.1680348 :EIG00041: 3.2674988 3.5608200 3.5608200 3.6901823 3.6901823 :EIG00046: 3.6901823 3.7029022 3.7029022 3.7029022 3.7103978 :EIG00051: 3.7103978 3.8458154 4.0136393 4.0286130 4.0286130 :EIG00056: 4.0286130 4.0938235 4.0938235 4.0938235 4.2879912 :EIG00061: 4.2879912 4.2879912 4.4366002 4.4366002 4.4366002 :EIG00066: 4.7347725 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3964949 -2.3964949 -1.0695691 -1.0695691 -0.6071391 -0.6071391 -0.5085362 -0.5085362 -0.3983258 -0.3983258 -0.3983258 -0.3983258 0.3269650 0.3269650 0.3269650 0.3269650 0.3321139 0.3321139 0.5539467 0.5539467 0.5630461 0.5630461 0.5630461 0.5630461 0.8617041 0.8617041 0.8810581 0.8810581 0.8810581 0.8810581 0.9444821 0.9444821 0.9626606 0.9626606 0.9626606 0.9626606 0.9753853 0.9753853 1.0315873 1.0315873 1.0550399 1.0550399 1.0550399 1.0550399 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.900056 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2190 0.4934 2.1836 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3736 4.8491 -0.6582 0.0346 -0.5070 0.0152 -0.4778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4619 0.3699 0.5043 0.4588 0.4391 2.1684 0.8192 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536704 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5942 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8374 -0.5550 0.1332 -0.5279 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5148 4.4610 0.4913 0.0325 0.5725 0.0083 0.6023 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.167838 :SUM : SUM OF EIGENVALUES = -3.094172162 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97544498066 = 15.7724616403 sum_i Sigma_oo(i)*n(i)/2= 15.2546654958 *n/2= 17.2195660793 :EORB -0.532433126952 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698567409 Ry :2S 001: 2S -1588.898696777 Ry :2PP001: 2P* -1531.628956769 Ry :2P 001: 2P -1250.142550232 Ry :3S 001: 3S -400.293542971 Ry :3PP001: 3P* -374.364411787 Ry :3P 001: 3P -309.503563361 Ry :3DD001: 3D* -268.636172455 Ry :3D 001: 3D -255.486397430 Ry :4S 001: 4S -101.222476238 Ry :4PP001: 4P* -89.559054263 Ry :4P 001: 4P -72.649511880 Ry :4DD001: 4D* -54.131493234 Ry :4D 001: 4D -51.023795159 Ry :5S 001: 5S -21.667537025 Ry :5PP001: 5P* -17.148035918 Ry :5P 001: 5P -13.146764014 Ry :4FF001: 4F* -26.696161119 Ry :4F 001: 4F -25.886586203 Ry :5DD001: 5D* -6.544120406 Ry :5D 001: 5D -5.949241243 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368184970 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.886660 0.000000 7235096.712046 7238615.598706 :RTO002: 2 15.031846 0.000000 304.051894 319.083740 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1960411 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8947474 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367041 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16420 0.99848 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0421278 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8845634 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366544 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0078818 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000845 :DIS : CHARGE DISTANCE ( 0.0078818 for atom 1 spin 1) 0.0026836 :BIG check (qbig,qrms,qtot) 0.263D-02 0.322D-02 0.268D-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 12.77388 DISTAN 0.262D-01 % :CHARG: CLM CHARGE TOTAL 14.60713 DISTAN 0.965D-02 % :REDuction and DMIX in Broyd: 1.0936 0.2000 :INFO : Dynamic rescale 0.191D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 154 :INFO : Bounds 0.675D-01 0.200D+00 0.525D+01 0.675D-01 :DIRM : MEMORY 8/8 RESCALE 1.906 RED 0.860 PRED 0.020 NEXT 0.019 :INFO : DMIXM and Projections 0.675D-01 0.191D-01 :DIRP : |BROYD|= 0.313D-02 |PRATT|= 0.239D-02 ANGLE= 175.5 DEGREES :DIRB : |BROYD|= 0.478D-02 |PRATT|= 0.502D-02 ANGLE= 154.7 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0428996 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8839960 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5365522 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12565099 ------- UO2.scf0 -------- --------- :ITE184:184. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14793E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75555E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5334194E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5334194E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115981E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115981E-02 :DEN : DENSITY INTEGRALS = -20903.00545834 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84997 -2.84997 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53535 -2.84997 -0.68538 v5,v5c,v5x -3.53535 -2.84997 -0.68538 :VZERY:v0,v0c,v0x -0.80649 0.00000 -0.80649 v5,v5c,v5x -0.80649 0.00000 -0.80649 :VZERX:v0,v0c,v0x -0.80649 0.00000 -0.80649 v5,v5c,v5x -0.80649 0.00000 -0.80649 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3965708 -0.6070270 -0.5553453 -0.5553453 -0.5553453 :EIG00006: -0.5084193 0.3290388 0.3290388 0.3290388 0.5610433 :EIG00011: 0.5610433 0.5610433 0.8879492 0.8879492 0.8879492 :EIG00016: 0.9277069 0.9594440 0.9594440 0.9594440 1.0317251 :EIG00021: 1.0568009 1.0568009 1.5875455 1.5875455 1.5875455 :EIG00026: 1.7918942 1.7918942 1.7918942 2.1805681 2.5140341 :EIG00031: 2.5140341 2.5684517 2.5684517 2.5684517 3.0449345 :EIG00036: 3.0449345 3.0449345 3.1681206 3.1681206 3.1681206 :EIG00041: 3.2675925 3.5609204 3.5609204 3.6902793 3.6902793 :EIG00046: 3.6902793 3.7030067 3.7030067 3.7030067 3.7105396 :EIG00051: 3.7105396 3.8459055 4.0137604 4.0287623 4.0287623 :EIG00056: 4.0287623 4.0939516 4.0939516 4.0939516 4.2880900 :EIG00061: 4.2880900 4.2880900 4.4366944 4.4366944 4.4366944 :EIG00066: 4.7348724 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3965708 -2.3965708 -1.0696163 -1.0696163 -0.6070270 -0.6070270 -0.5084227 -0.5084227 -0.3983344 -0.3983344 -0.3983344 -0.3983344 0.3270745 0.3270745 0.3270745 0.3270745 0.3322244 0.3322244 0.5540352 0.5540352 0.5631236 0.5631236 0.5631236 0.5631236 0.8615984 0.8615984 0.8809614 0.8809614 0.8809614 0.8809614 0.9443803 0.9443803 0.9625879 0.9625879 0.9625879 0.9625879 0.9753162 0.9753162 1.0317251 1.0317251 1.0551138 1.0551138 1.0551138 1.0551138 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.900715 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2191 0.4935 2.1841 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3737 4.8493 -0.6582 0.0346 -0.5069 0.0152 -0.4777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4622 0.3699 0.5043 0.4589 0.4392 2.1689 0.8192 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536633 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5942 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5549 0.1332 -0.5279 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5149 4.4610 0.4914 0.0325 0.5725 0.0083 0.6023 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.168206 :SUM : SUM OF EIGENVALUES = -3.092618562 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97544498066 = 15.7724616403 sum_i Sigma_oo(i)*n(i)/2= 15.2546654958 *n/2= 17.2195660793 :EORB -0.532433126952 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698757513 Ry :2S 001: 2S -1588.898904240 Ry :2PP001: 2P* -1531.629160105 Ry :2P 001: 2P -1250.142757468 Ry :3S 001: 3S -400.293770722 Ry :3PP001: 3P* -374.364638349 Ry :3P 001: 3P -309.503791348 Ry :3DD001: 3D* -268.636398725 Ry :3D 001: 3D -255.486624423 Ry :4S 001: 4S -101.222700963 Ry :4PP001: 4P* -89.559278916 Ry :4P 001: 4P -72.649735614 Ry :4DD001: 4D* -54.131717193 Ry :4D 001: 4D -51.024018941 Ry :5S 001: 5S -21.667753780 Ry :5PP001: 5P* -17.148250069 Ry :5P 001: 5P -13.146970271 Ry :4FF001: 4F* -26.696387072 Ry :4F 001: 4F -25.886812011 Ry :5DD001: 5D* -6.544313114 Ry :5D 001: 5D -5.949429752 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368117930 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.997740 0.000000 7235096.713009 7238615.710749 :RTO002: 2 15.031947 0.000000 304.051925 319.083872 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1958913 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8954074 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366334 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16457 0.99848 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0428996 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8839960 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5365522 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0088382 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000944 :DIS : CHARGE DISTANCE ( 0.0088382 for atom 1 spin 1) 0.0030090 :BIG check (qbig,qrms,qtot) 0.295D-02 0.361D-02 0.301D-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 12.77804 DISTAN 0.294D-01 % :CHARG: CLM CHARGE TOTAL 14.60712 DISTAN 0.108D-01 % :REDuction and DMIX in Broyd: 1.0928 0.2000 :INFO : Dynamic rescale 0.191D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 155 :INFO : Bounds 0.602D-01 0.200D+00 0.555D+01 0.602D-01 :DIRM : MEMORY 8/8 RESCALE 1.909 RED 1.122 PRED 0.019 NEXT 0.018 :INFO : DMIXM and Projections 0.602D-01 0.180D-01 :DIRP : |BROYD|= 0.242D-02 |PRATT|= 0.239D-02 ANGLE= 5.9 DEGREES :DIRB : |BROYD|= 0.358D-02 |PRATT|= 0.502D-02 ANGLE= 30.9 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0422778 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8844149 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366537 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12540321 ------- UO2.scf0 -------- --------- :ITE185:185. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14784E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75542E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5334766E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5334766E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6117237E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6117237E-02 :DEN : DENSITY INTEGRALS = -20903.01334513 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84965 -2.84965 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53503 -2.84965 -0.68538 v5,v5c,v5x -3.53503 -2.84965 -0.68538 :VZERY:v0,v0c,v0x -0.80644 0.00000 -0.80644 v5,v5c,v5x -0.80644 0.00000 -0.80644 :VZERX:v0,v0c,v0x -0.80644 0.00000 -0.80644 v5,v5c,v5x -0.80644 0.00000 -0.80644 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3965358 -0.6071109 -0.5553491 -0.5553491 -0.5553491 :EIG00006: -0.5085030 0.3289546 0.3289546 0.3289546 0.5609774 :EIG00011: 0.5609774 0.5609774 0.8880027 0.8880027 0.8880027 :EIG00016: 0.9277651 0.9594742 0.9594742 0.9594742 1.0316071 :EIG00021: 1.0567339 1.0567339 1.5874950 1.5874950 1.5874950 :EIG00026: 1.7917963 1.7917963 1.7917963 2.1804471 2.5139552 :EIG00031: 2.5139552 2.5683555 2.5683555 2.5683555 3.0448676 :EIG00036: 3.0448676 3.0448676 3.1680463 3.1680463 3.1680463 :EIG00041: 3.2675170 3.5608297 3.5608297 3.6901988 3.6901988 :EIG00046: 3.6901988 3.7029221 3.7029221 3.7029221 3.7104304 :EIG00051: 3.7104304 3.8458270 4.0136431 4.0286388 4.0286388 :EIG00056: 4.0286388 4.0938474 4.0938474 4.0938474 4.2880068 :EIG00061: 4.2880068 4.2880068 4.4365977 4.4365977 4.4365977 :EIG00066: 4.7347889 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3965358 -2.3965358 -1.0696008 -1.0696008 -0.6071109 -0.6071109 -0.5085064 -0.5085064 -0.3983449 -0.3983449 -0.3983449 -0.3983449 0.3269905 0.3269905 0.3269905 0.3269905 0.3321399 0.3321399 0.5539655 0.5539655 0.5630604 0.5630604 0.5630604 0.5630604 0.8616546 0.8616546 0.8810108 0.8810108 0.8810108 0.8810108 0.9444363 0.9444363 0.9626209 0.9626209 0.9626209 0.9626209 0.9753462 0.9753462 1.0316071 1.0316071 1.0550470 1.0550470 1.0550470 1.0550470 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.900354 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2191 0.4935 2.1838 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3736 4.8492 -0.6582 0.0346 -0.5070 0.0152 -0.4777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4618 0.3699 0.5043 0.4588 0.4392 2.1687 0.8192 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536661 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5942 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8374 -0.5550 0.1332 -0.5279 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5148 4.4610 0.4913 0.0325 0.5725 0.0083 0.6023 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.168039 :SUM : SUM OF EIGENVALUES = -3.093914000 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97544498066 = 15.7724616403 sum_i Sigma_oo(i)*n(i)/2= 15.2546654958 *n/2= 17.2195660793 :EORB -0.532433126952 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698663931 Ry :2S 001: 2S -1588.898798234 Ry :2PP001: 2P* -1531.629057063 Ry :2P 001: 2P -1250.142651620 Ry :3S 001: 3S -400.293649105 Ry :3PP001: 3P* -374.364517746 Ry :3P 001: 3P -309.503669305 Ry :3DD001: 3D* -268.636278391 Ry :3D 001: 3D -255.486503470 Ry :4S 001: 4S -101.222576582 Ry :4PP001: 4P* -89.559154633 Ry :4P 001: 4P -72.649611080 Ry :4DD001: 4D* -54.131592621 Ry :4D 001: 4D -51.023894240 Ry :5S 001: 5S -21.667628419 Ry :5PP001: 5P* -17.148126102 Ry :5P 001: 5P -13.146850603 Ry :4FF001: 4F* -26.696261287 Ry :4F 001: 4F -25.886686198 Ry :5DD001: 5D* -6.544201676 Ry :5D 001: 5D -5.949320889 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368168448 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.924355 0.000000 7235096.719932 7238615.644287 :RTO002: 2 15.031835 0.000000 304.051917 319.083752 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1960299 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8950455 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366614 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16440 0.99848 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0422778 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8844149 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366537 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0082319 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000903 :DIS : CHARGE DISTANCE ( 0.0082319 for atom 1 spin 1) 0.0028042 :BIG check (qbig,qrms,qtot) 0.274D-02 0.336D-02 0.280D-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 12.77489 DISTAN 0.272D-01 % :CHARG: CLM CHARGE TOTAL 14.60713 DISTAN 0.101D-01 % :REDuction and DMIX in Broyd: 1.0933 0.2000 :INFO : Dynamic rescale 0.191D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 156 :INFO : Bounds 0.646D-01 0.200D+00 0.312D+01 0.646D-01 :DIRM : MEMORY 8/8 RESCALE 1.913 RED 0.931 PRED 0.018 NEXT 0.032 :INFO : DMIXM and Projections 0.646D-01 0.320D-01 :DIRP : |BROYD|= 0.448D-02 |PRATT|= 0.238D-02 ANGLE= 6.2 DEGREES :DIRB : |BROYD|= 0.665D-02 |PRATT|= 0.502D-02 ANGLE= 32.8 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0411243 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8851919 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5368419 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12549976 ------- UO2.scf0 -------- --------- :ITE186:186. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14767E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75518E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5335795E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5335795E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6119554E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6119554E-02 :DEN : DENSITY INTEGRALS = -20903.02679640 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84906 -2.84906 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53445 -2.84906 -0.68538 v5,v5c,v5x -3.53445 -2.84906 -0.68538 :VZERY:v0,v0c,v0x -0.80634 0.00000 -0.80634 v5,v5c,v5x -0.80634 0.00000 -0.80634 :VZERX:v0,v0c,v0x -0.80634 0.00000 -0.80634 v5,v5c,v5x -0.80634 0.00000 -0.80634 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3964751 -0.6072660 -0.5553590 -0.5553590 -0.5553590 :EIG00006: -0.5086576 0.3287988 0.3287988 0.3287988 0.5608548 :EIG00011: 0.5608548 0.5608548 0.8880964 0.8880964 0.8880964 :EIG00016: 0.9278675 0.9595256 0.9595256 0.9595256 1.0313873 :EIG00021: 1.0566084 1.0566084 1.5874005 1.5874005 1.5874005 :EIG00026: 1.7916135 1.7916135 1.7916135 2.1802204 2.5138082 :EIG00031: 2.5138082 2.5681769 2.5681769 2.5681769 3.0447423 :EIG00036: 3.0447423 3.0447423 3.1679073 3.1679073 3.1679073 :EIG00041: 3.2673764 3.5606602 3.5606602 3.6900494 3.6900494 :EIG00046: 3.6900494 3.7027648 3.7027648 3.7027648 3.7102284 :EIG00051: 3.7102284 3.8456803 4.0134234 4.0284091 4.0284091 :EIG00056: 4.0284091 4.0936541 4.0936541 4.0936541 4.2878515 :EIG00061: 4.2878515 4.2878515 4.4364151 4.4364151 4.4364151 :EIG00066: 4.7346329 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3964751 -2.3964751 -1.0695756 -1.0695756 -0.6072660 -0.6072660 -0.5086610 -0.5086610 -0.3983669 -0.3983669 -0.3983669 -0.3983669 0.3268351 0.3268351 0.3268351 0.3268351 0.3319835 0.3319835 0.5538360 0.5538360 0.5629426 0.5629426 0.5629426 0.5629426 0.8617532 0.8617532 0.8810973 0.8810973 0.8810973 0.8810973 0.9445347 0.9445347 0.9626773 0.9626773 0.9626773 0.9626773 0.9753972 0.9753972 1.0313873 1.0313873 1.0549218 1.0549218 1.0549218 1.0549218 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.899693 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2190 0.4934 2.1833 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3736 4.8489 -0.6582 0.0346 -0.5071 0.0152 -0.4779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4621 0.3700 0.5041 0.4588 0.4390 2.1682 0.8192 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536712 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5942 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8374 -0.5551 0.1332 -0.5280 0.0270 -0.6707 0.0087 -0.7512 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: 0.0218 0.5147 4.4610 0.4911 0.0326 0.5724 0.0083 0.6021 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.167724 :SUM : SUM OF EIGENVALUES = -3.096339785 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97544498066 = 15.7724616403 sum_i Sigma_oo(i)*n(i)/2= 15.2546654958 *n/2= 17.2195660793 :EORB -0.532433126952 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698507091 Ry :2S 001: 2S -1588.898618905 Ry :2PP001: 2P* -1531.628883110 Ry :2P 001: 2P -1250.142472578 Ry :3S 001: 3S -400.293440976 Ry :3PP001: 3P* -374.364311528 Ry :3P 001: 3P -309.503460292 Ry :3DD001: 3D* -268.636072693 Ry :3D 001: 3D -255.486296603 Ry :4S 001: 4S -101.222361238 Ry :4PP001: 4P* -89.558939488 Ry :4P 001: 4P -72.649395055 Ry :4DD001: 4D* -54.131376581 Ry :4D 001: 4D -51.023677842 Ry :5S 001: 5S -21.667407839 Ry :5PP001: 5P* -17.147907803 Ry :5P 001: 5P -13.146639394 Ry :4FF001: 4F* -26.696043127 Ry :4F 001: 4F -25.886467922 Ry :5DD001: 5D* -6.544004690 Ry :5D 001: 5D -5.949128373 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368260256 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.791487 0.000000 7235096.736763 7238615.528250 :RTO002: 2 15.031625 0.000000 304.051901 319.083526 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1962736 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8943834 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367124 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16408 0.99848 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0411243 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8851919 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5368419 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0071194 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001580 :DIS : CHARGE DISTANCE ( 0.0071194 for atom 1 spin 1) 0.0024785 :BIG check (qbig,qrms,qtot) 0.237D-02 0.291D-02 0.248D-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 12.76910 DISTAN 0.231D-01 % :CHARG: CLM CHARGE TOTAL 14.60714 DISTAN 0.881D-02 % :REDuction and DMIX in Broyd: 1.0942 0.2000 :INFO : Dynamic rescale 0.191D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 157 :INFO : Bounds 0.746D-01 0.200D+00 0.318D+01 0.746D-01 :DIRM : MEMORY 8/8 RESCALE 1.912 RED 0.866 PRED 0.032 NEXT 0.031 :INFO : DMIXM and Projections 0.746D-01 0.315D-01 :DIRP : |BROYD|= 0.943D-03 |PRATT|= 0.233D-02 ANGLE= 4.8 DEGREES :DIRB : |BROYD|= 0.144D-02 |PRATT|= 0.502D-02 ANGLE= 34.2 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0408838 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8853691 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5368735 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12567047 ------- UO2.scf0 -------- --------- :ITE187:187. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14764E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75512E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5335923E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5335923E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6119820E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6119820E-02 :DEN : DENSITY INTEGRALS = -20903.02983469 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84893 -2.84893 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53430 -2.84893 -0.68538 v5,v5c,v5x -3.53430 -2.84893 -0.68538 :VZERY:v0,v0c,v0x -0.80632 0.00000 -0.80632 v5,v5c,v5x -0.80632 0.00000 -0.80632 :VZERX:v0,v0c,v0x -0.80632 0.00000 -0.80632 v5,v5c,v5x -0.80632 0.00000 -0.80632 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3964579 -0.6073002 -0.5553575 -0.5553575 -0.5553575 :EIG00006: -0.5086920 0.3287651 0.3287651 0.3287651 0.5608286 :EIG00011: 0.5608286 0.5608286 0.8881202 0.8881202 0.8881202 :EIG00016: 0.9278920 0.9595398 0.9595398 0.9595398 1.0313431 :EIG00021: 1.0565836 1.0565836 1.5873813 1.5873813 1.5873813 :EIG00026: 1.7915763 1.7915763 1.7915763 2.1801781 2.5137780 :EIG00031: 2.5137780 2.5681391 2.5681391 2.5681391 3.0447168 :EIG00036: 3.0447168 3.0447168 3.1678787 3.1678787 3.1678787 :EIG00041: 3.2673463 3.5606269 3.5606269 3.6900188 3.6900188 :EIG00046: 3.6900188 3.7027316 3.7027316 3.7027316 3.7101848 :EIG00051: 3.7101848 3.8456505 4.0133826 4.0283618 4.0283618 :EIG00056: 4.0283618 4.0936139 4.0936139 4.0936139 4.2878194 :EIG00061: 4.2878194 4.2878194 4.4363810 4.4363810 4.4363810 :EIG00066: 4.7345999 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3964579 -2.3964579 -1.0695662 -1.0695662 -0.6073002 -0.6073002 -0.5086954 -0.5086954 -0.3983681 -0.3983681 -0.3983681 -0.3983681 0.3268015 0.3268015 0.3268015 0.3268015 0.3319496 0.3319496 0.5538081 0.5538081 0.5629176 0.5629176 0.5629176 0.5629176 0.8617778 0.8617778 0.8811193 0.8811193 0.8811193 0.8811193 0.9445586 0.9445586 0.9626926 0.9626926 0.9626926 0.9626926 0.9754114 0.9754114 1.0313431 1.0313431 1.0548972 1.0548972 1.0548972 1.0548972 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.899534 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2189 0.4934 2.1832 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3736 4.8489 -0.6582 0.0346 -0.5071 0.0152 -0.4779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4621 0.3700 0.5041 0.4588 0.4389 2.1681 0.8193 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536726 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5943 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8374 -0.5552 0.1333 -0.5280 0.0270 -0.6707 0.0087 -0.7512 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: 0.0218 0.5147 4.4610 0.4911 0.0326 0.5724 0.0083 0.6021 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.167642 :SUM : SUM OF EIGENVALUES = -3.096845624 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97544498066 = 15.7724616403 sum_i Sigma_oo(i)*n(i)/2= 15.2546654958 *n/2= 17.2195660793 :EORB -0.532433126952 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698471288 Ry :2S 001: 2S -1588.898578842 Ry :2PP001: 2P* -1531.628844065 Ry :2P 001: 2P -1250.142432568 Ry :3S 001: 3S -400.293395404 Ry :3PP001: 3P* -374.364266324 Ry :3P 001: 3P -309.503414542 Ry :3DD001: 3D* -268.636027592 Ry :3D 001: 3D -255.486251276 Ry :4S 001: 4S -101.222314049 Ry :4PP001: 4P* -89.558892336 Ry :4P 001: 4P -72.649347653 Ry :4DD001: 4D* -54.131329174 Ry :4D 001: 4D -51.023630339 Ry :5S 001: 5S -21.667358462 Ry :5PP001: 5P* -17.147858779 Ry :5P 001: 5P -13.146591505 Ry :4FF001: 4F* -26.695995303 Ry :4F 001: 4F -25.886420063 Ry :5DD001: 5D* -6.543959432 Ry :5D 001: 5D -5.949083954 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368278408 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.761997 0.000000 7235096.741545 7238615.503542 :RTO002: 2 15.031589 0.000000 304.051887 319.083477 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1963226 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8942249 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5367261 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16400 0.99848 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0408838 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8853691 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5368735 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0068620 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001707 :DIS : CHARGE DISTANCE ( 0.0068620 for atom 1 spin 1) 0.0024011 :BIG check (qbig,qrms,qtot) 0.229D-02 0.280D-02 0.240D-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 12.76785 DISTAN 0.222D-01 % :CHARG: CLM CHARGE TOTAL 14.60715 DISTAN 0.851D-02 % :REDuction and DMIX in Broyd: 1.0944 0.2000 :INFO : Dynamic rescale 0.191D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 158 :INFO : Bounds 0.773D-01 0.200D+00 0.499D+01 0.773D-01 :DIRM : MEMORY 8/8 RESCALE 1.912 RED 0.965 PRED 0.031 NEXT 0.020 :INFO : DMIXM and Projections 0.773D-01 0.200D-01 :DIRP : |BROYD|= 0.605D-02 |PRATT|= 0.232D-02 ANGLE= 173.5 DEGREES :DIRB : |BROYD|= 0.907D-02 |PRATT|= 0.502D-02 ANGLE= 155.0 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0423647 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8843638 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366357 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12572177 ------- UO2.scf0 -------- --------- :ITE188:188. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14786E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75544E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5334239E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5334239E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6116817E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6116817E-02 :DEN : DENSITY INTEGRALS = -20902.99812872 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84972 -2.84972 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53513 -2.84972 -0.68541 v5,v5c,v5x -3.53513 -2.84972 -0.68541 :VZERY:v0,v0c,v0x -0.80645 0.00000 -0.80645 v5,v5c,v5x -0.80645 0.00000 -0.80645 :VZERX:v0,v0c,v0x -0.80645 0.00000 -0.80645 v5,v5c,v5x -0.80645 0.00000 -0.80645 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3965916 -0.6070914 -0.5553816 -0.5553816 -0.5553816 :EIG00006: -0.5084810 0.3289723 0.3289723 0.3289723 0.5609834 :EIG00011: 0.5609834 0.5609834 0.8879294 0.8879294 0.8879294 :EIG00016: 0.9276929 0.9594126 0.9594126 0.9594126 1.0316161 :EIG00021: 1.0567313 1.0567313 1.5874943 1.5874943 1.5874943 :EIG00026: 1.7917983 1.7917983 1.7917983 2.1804409 2.5139588 :EIG00031: 2.5139588 2.5683705 2.5683705 2.5683705 3.0448653 :EIG00036: 3.0448653 3.0448653 3.1680421 3.1680421 3.1680421 :EIG00041: 3.2675217 3.5608278 3.5608278 3.6902081 3.6902081 :EIG00046: 3.6902081 3.7029300 3.7029300 3.7029300 3.7104518 :EIG00051: 3.7104518 3.8458256 4.0136385 4.0286520 4.0286520 :EIG00056: 4.0286520 4.0938615 4.0938615 4.0938615 4.2880089 :EIG00061: 4.2880089 4.2880089 4.4365758 4.4365758 4.4365758 :EIG00066: 4.7347866 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3965916 -2.3965916 -1.0696445 -1.0696445 -0.6070914 -0.6070914 -0.5084844 -0.5084844 -0.3983737 -0.3983737 -0.3983737 -0.3983737 0.3270080 0.3270080 0.3270080 0.3270080 0.3321578 0.3321578 0.5539747 0.5539747 0.5630642 0.5630642 0.5630642 0.5630642 0.8615799 0.8615799 0.8809395 0.8809395 0.8809395 0.8809395 0.9443650 0.9443650 0.9625583 0.9625583 0.9625583 0.9625583 0.9752845 0.9752845 1.0316161 1.0316161 1.0550444 1.0550444 1.0550444 1.0550444 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.900770 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2191 0.4935 2.1842 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3737 4.8492 -0.6582 0.0346 -0.5069 0.0152 -0.4777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4621 0.3699 0.5043 0.4589 0.4391 2.1690 0.8191 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536611 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5942 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8374 -0.5550 0.1332 -0.5280 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5149 4.4610 0.4913 0.0325 0.5725 0.0083 0.6022 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.168346 :SUM : SUM OF EIGENVALUES = -3.093839100 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97544498066 = 15.7724616403 sum_i Sigma_oo(i)*n(i)/2= 15.2546654958 *n/2= 17.2195660793 :EORB -0.532433126952 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698869454 Ry :2S 001: 2S -1588.899014736 Ry :2PP001: 2P* -1531.629270997 Ry :2P 001: 2P -1250.142867960 Ry :3S 001: 3S -400.293874150 Ry :3PP001: 3P* -374.364742663 Ry :3P 001: 3P -309.503893525 Ry :3DD001: 3D* -268.636503372 Ry :3D 001: 3D -255.486728516 Ry :4S 001: 4S -101.222780533 Ry :4PP001: 4P* -89.559358698 Ry :4P 001: 4P -72.649810714 Ry :4DD001: 4D* -54.131792800 Ry :4D 001: 4D -51.024093182 Ry :5S 001: 5S -21.667793638 Ry :5PP001: 5P* -17.148287323 Ry :5P 001: 5P -13.147000225 Ry :4FF001: 4F* -26.696463315 Ry :4F 001: 4F -25.886887557 Ry :5DD001: 5D* -6.544336973 Ry :5D 001: 5D -5.949451933 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368131321 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.977433 0.000000 7235096.761631 7238615.739063 :RTO002: 2 15.031784 0.000000 304.051881 319.083665 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1960212 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8954626 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366111 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16471 0.99848 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0423647 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8843638 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366357 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0086388 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001184 :DIS : CHARGE DISTANCE ( 0.0086388 for atom 1 spin 1) 0.0029585 :BIG check (qbig,qrms,qtot) 0.288D-02 0.353D-02 0.296D-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 12.77577 DISTAN 0.283D-01 % :CHARG: CLM CHARGE TOTAL 14.60713 DISTAN 0.108D-01 % :REDuction and DMIX in Broyd: 1.0930 0.2000 :INFO : Dynamic rescale 0.188D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 159 :INFO : Bounds 0.610D-01 0.200D+00 0.763D+01 0.610D-01 :DIRM : MEMORY 8/8 RESCALE 1.878 RED 1.267 PRED 0.020 NEXT 0.013 :INFO : DMIXM and Projections 0.610D-01 0.131D-01 :DIRP : |BROYD|= 0.155D-02 |PRATT|= 0.230D-02 ANGLE= 173.8 DEGREES :DIRB : |BROYD|= 0.234D-02 |PRATT|= 0.500D-02 ANGLE= 155.2 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0427473 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8841071 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5365728 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12525502 ------- UO2.scf0 -------- --------- :ITE189:189. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14791E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75552E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5333694E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5333694E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115925E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6115925E-02 :DEN : DENSITY INTEGRALS = -20902.98982147 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84993 -2.84993 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53534 -2.84993 -0.68541 v5,v5c,v5x -3.53534 -2.84993 -0.68541 :VZERY:v0,v0c,v0x -0.80648 0.00000 -0.80648 v5,v5c,v5x -0.80648 0.00000 -0.80648 :VZERX:v0,v0c,v0x -0.80648 0.00000 -0.80648 v5,v5c,v5x -0.80648 0.00000 -0.80648 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3966252 -0.6070348 -0.5553867 -0.5553867 -0.5553867 :EIG00006: -0.5084236 0.3290280 0.3290280 0.3290280 0.5610259 :EIG00011: 0.5610259 0.5610259 0.8878804 0.8878804 0.8878804 :EIG00016: 0.9276402 0.9593812 0.9593812 0.9593812 1.0316898 :EIG00021: 1.0567708 1.0567708 1.5875257 1.5875257 1.5875257 :EIG00026: 1.7918576 1.7918576 1.7918576 2.1805137 2.5140068 :EIG00031: 2.5140068 2.5684316 2.5684316 2.5684316 3.0449054 :EIG00036: 3.0449054 3.0449054 3.1680851 3.1680851 3.1680851 :EIG00041: 3.2675686 3.5608818 3.5608818 3.6902581 3.6902581 :EIG00046: 3.6902581 3.7029825 3.7029825 3.7029825 3.7105222 :EIG00051: 3.7105222 3.8458722 4.0137090 4.0287295 4.0287295 :EIG00056: 4.0287295 4.0939270 4.0939270 4.0939270 4.2880589 :EIG00061: 4.2880589 4.2880589 4.4366296 4.4366296 4.4366296 :EIG00066: 4.7348353 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3966252 -2.3966252 -1.0696636 -1.0696636 -0.6070348 -0.6070348 -0.5084269 -0.5084269 -0.3983740 -0.3983740 -0.3983740 -0.3983740 0.3270636 0.3270636 0.3270636 0.3270636 0.3322138 0.3322138 0.5540203 0.5540203 0.5631046 0.5631046 0.5631046 0.5631046 0.8615288 0.8615288 0.8808936 0.8808936 0.8808936 0.8808936 0.9443141 0.9443141 0.9625249 0.9625249 0.9625249 0.9625249 0.9752531 0.9752531 1.0316898 1.0316898 1.0550837 1.0550837 1.0550837 1.0550837 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.901090 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2191 0.4935 2.1844 0.0000 0.0000 0.0000 0.1113 0.3986 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3737 4.8493 -0.6582 0.0346 -0.5069 0.0152 -0.4777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4621 0.3698 0.5043 0.4589 0.4392 2.1693 0.8191 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536576 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5941 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0565 0.0000 0.0000 0.0000 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: 1.8374 -0.5549 0.1332 -0.5280 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5149 4.4610 0.4913 0.0325 0.5725 0.0083 0.6022 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.168524 :SUM : SUM OF EIGENVALUES = -3.093015846 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97544498066 = 15.7724616403 sum_i Sigma_oo(i)*n(i)/2= 15.2546654958 *n/2= 17.2195660793 :EORB -0.532433126952 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698975793 Ry :2S 001: 2S -1588.899130898 Ry :2PP001: 2P* -1531.629384828 Ry :2P 001: 2P -1250.142983992 Ry :3S 001: 3S -400.294001323 Ry :3PP001: 3P* -374.364869233 Ry :3P 001: 3P -309.504020725 Ry :3DD001: 3D* -268.636629805 Ry :3D 001: 3D -255.486855315 Ry :4S 001: 4S -101.222903863 Ry :4PP001: 4P* -89.559482003 Ry :4P 001: 4P -72.649933046 Ry :4DD001: 4D* -54.131915292 Ry :4D 001: 4D -51.024215437 Ry :5S 001: 5S -21.667907782 Ry :5PP001: 5P* -17.148399643 Ry :5P 001: 5P -13.147107098 Ry :4FF001: 4F* -26.696586970 Ry :4F 001: 4F -25.887011059 Ry :5DD001: 5D* -6.544435403 Ry :5D 001: 5D -5.949547780 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368084133 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3519.034319 0.000000 7235096.768427 7238615.802745 :RTO002: 2 15.031819 0.000000 304.051870 319.083689 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1959494 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8957827 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5365759 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16488 0.99848 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0427473 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8841071 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5365728 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0090975 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001239 :DIS : CHARGE DISTANCE ( 0.0090975 for atom 1 spin 1) 0.0031151 :BIG check (qbig,qrms,qtot) 0.303D-02 0.371D-02 0.312D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.77784 DISTAN 0.300D-01 % :CHARG: CLM CHARGE TOTAL 14.60713 DISTAN 0.113D-01 % :REDuction and DMIX in Broyd: 1.0926 0.2000 :INFO : Dynamic rescale 0.189D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 160 :INFO : Bounds 0.578D-01 0.200D+00 0.713D+01 0.578D-01 :DIRM : MEMORY 8/8 RESCALE 1.886 RED 1.055 PRED 0.013 NEXT 0.014 :INFO : DMIXM and Projections 0.578D-01 0.140D-01 :DIRP : |BROYD|= 0.314D-02 |PRATT|= 0.231D-02 ANGLE= 4.3 DEGREES :DIRB : |BROYD|= 0.484D-02 |PRATT|= 0.501D-02 ANGLE= 23.8 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0419855 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8846737 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366704 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12514063 ------- UO2.scf0 -------- --------- :ITE190:190. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14781E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75536E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5334459E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5334459E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6116903E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6116903E-02 :DEN : DENSITY INTEGRALS = -20903.00739897 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84947 -2.84947 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53485 -2.84947 -0.68538 v5,v5c,v5x -3.53485 -2.84947 -0.68538 :VZERY:v0,v0c,v0x -0.80642 0.00000 -0.80642 v5,v5c,v5x -0.80642 0.00000 -0.80642 :VZERX:v0,v0c,v0x -0.80642 0.00000 -0.80642 v5,v5c,v5x -0.80642 0.00000 -0.80642 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4435 E(BOTTOM)= -2.960 E(TOP)= -1.927 LOCAL ORBITAL :E1_0001: E( 1)= -0.4400 E(BOTTOM)= -1.450 E(TOP)= 0.570 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4500 E(BOTTOM)= 0.450 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)= -0.6000 E(BOTTOM)= -1.106 E(TOP)= -0.094 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3965411 -0.6071538 -0.5553631 -0.5553631 -0.5553631 :EIG00006: -0.5085452 0.3289129 0.3289129 0.3289129 0.5609394 :EIG00011: 0.5609394 0.5609394 0.8879939 0.8879939 0.8879939 :EIG00016: 0.9277572 0.9594571 0.9594571 0.9594571 1.0315495 :EIG00021: 1.0566976 1.0566976 1.5874658 1.5874658 1.5874658 :EIG00026: 1.7917432 1.7917432 1.7917432 2.1803877 2.5139132 :EIG00031: 2.5139132 2.5683078 2.5683078 2.5683078 3.0448284 :EIG00036: 3.0448284 3.0448284 3.1680009 3.1680009 3.1680009 :EIG00041: 3.2674730 3.5607822 3.5607822 3.6901607 3.6901607 :EIG00046: 3.6901607 3.7028769 3.7028769 3.7028769 3.7103770 :EIG00051: 3.7103770 3.8457828 4.0135877 4.0285780 4.0285780 :EIG00056: 4.0285780 4.0937975 4.0937975 4.0937975 4.2879607 :EIG00061: 4.2879607 4.2879607 4.4365379 4.4365379 4.4365379 :EIG00066: 4.7347371 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04700000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3965411 -2.3965411 -1.0696098 -1.0696098 -0.6071538 -0.6071538 -0.5085486 -0.5085486 -0.3983608 -0.3983608 -0.3983608 -0.3983608 0.3269489 0.3269489 0.3269489 0.3269489 0.3320980 0.3320980 0.5539267 0.5539267 0.5630230 0.5630230 0.5630230 0.5630230 0.8616459 0.8616459 0.8810004 0.8810004 0.8810004 0.8810004 0.9444283 0.9444283 0.9626050 0.9626050 0.9626050 0.9626050 0.9753294 0.9753294 1.0315495 1.0315495 1.0550107 1.0550107 1.0550107 1.0550107 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.900348 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9884 5.2191 0.4934 2.1838 0.0000 0.0000 0.0000 0.1113 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9245 -2.3736 4.8491 -0.6582 0.0346 -0.5070 0.0152 -0.4778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4618 0.3699 0.5042 0.4588 0.4391 2.1687 0.8192 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.536670 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8592 4.5942 0.0596 0.0170 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8374 -0.5550 0.1332 -0.5280 0.0270 -0.6707 0.0087 -0.7511 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: 0.0218 0.5147 4.4610 0.4912 0.0325 0.5725 0.0083 0.6022 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.168098 :SUM : SUM OF EIGENVALUES = -3.094645072 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97544498066 = 15.7724616403 sum_i Sigma_oo(i)*n(i)/2= 15.2546654958 *n/2= 17.2195660793 :EORB -0.532433126952 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.698750142 Ry :2S 001: 2S -1588.898887225 Ry :2PP001: 2P* -1531.629145428 Ry :2P 001: 2P -1250.142740558 Ry :3S 001: 3S -400.293737606 Ry :3PP001: 3P* -374.364606595 Ry :3P 001: 3P -309.503757003 Ry :3DD001: 3D* -268.636367413 Ry :3D 001: 3D -255.486592268 Ry :4S 001: 4S -101.222647804 Ry :4PP001: 4P* -89.559225975 Ry :4P 001: 4P -72.649678795 Ry :4DD001: 4D* -54.131660704 Ry :4D 001: 4D -51.023961267 Ry :5S 001: 5S -21.667666635 Ry :5PP001: 5P* -17.148161727 Ry :5P 001: 5P -13.146878898 Ry :4FF001: 4F* -26.696330140 Ry :4F 001: 4F -25.886754503 Ry :5DD001: 5D* -6.544222933 Ry :5D 001: 5D -5.949340156 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368172588 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.914499 0.000000 7235096.758814 7238615.673312 :RTO002: 2 15.031768 0.000000 304.051855 319.083623 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1960773 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8950397 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366703 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16446 0.99848 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0419855 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8846737 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5366704 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0080704 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001056 :DIS : CHARGE DISTANCE ( 0.0080704 for atom 1 spin 1) 0.0027605 :BIG check (qbig,qrms,qtot) 0.269D-02 0.330D-02 0.276D-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 12.77358 DISTAN 0.266D-01 % :CHARG: CLM CHARGE TOTAL 14.60713 DISTAN 0.101D-01 % :REDuction and DMIX in Broyd: 1.0934 0.2000 :INFO : Dynamic rescale 0.189D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 161 :INFO : Bounds 0.652D-01 0.200D+00 0.233D+01 0.652D-01 :DIRM : MEMORY 8/8 RESCALE 1.895 RED 0.887 PRED 0.014 NEXT 0.043 :INFO : DMIXM and Projections 0.652D-01 0.429D-01 :DIRP : |BROYD|= 0.242D-01 |PRATT|= 0.233D-02 ANGLE= 4.1 DEGREES :DIRB : |BROYD|= 0.374D-01 |PRATT|= 0.501D-02 ANGLE= 23.9 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0361554 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8890668 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5373889 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12543002 ------- UO2.scf0 -------- --------- :ITE191:191. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.14701E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75406E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340073E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5340073E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6123445E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6123445E-02 :DEN : DENSITY INTEGRALS = -20903.14327324 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84596 -2.84596 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53106 -2.84596 -0.68510 v5,v5c,v5x -3.53106 -2.84596 -0.68510 :VZERY:v0,v0c,v0x -0.80589 0.00000 -0.80589 v5,v5c,v5x -0.80589 0.00000 -0.80589 :VZERX:v0,v0c,v0x -0.80589 0.00000 -0.80589 v5,v5c,v5x -0.80589 0.00000 -0.80589 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :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)= -2.4430 E(BOTTOM)= -2.960 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 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)= -0.6020 E(BOTTOM)= -1.108 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 361LOs: 30 RKM= 8.42 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3958777 -0.6080695 -0.5551670 -0.5551670 -0.5551670 :EIG00006: -0.5094788 0.3280291 0.3280291 0.3280291 0.5602759 :EIG00011: 0.5602759 0.5602759 0.8888508 0.8888508 0.8888508 :EIG00016: 0.9286259 0.9600188 0.9600188 0.9600188 1.0304838 :EIG00021: 1.0561430 1.0561430 1.5870116 1.5870116 1.5870116 :EIG00026: 1.7908185 1.7908185 1.7908185 2.1794453 2.5131998 :EIG00031: 2.5131998 2.5673587 2.5673587 2.5673587 3.0441645 :EIG00036: 3.0441645 3.0441645 3.1668238 3.1668238 3.1668238 :EIG00041: 3.2663368 3.5600290 3.5600290 3.6894176 3.6894176 :EIG00046: 3.6894176 3.7020687 3.7020687 3.7020687 3.7092611 :EIG00051: 3.7092611 3.8451085 4.0126823 4.0273367 4.0273367 :EIG00056: 4.0273367 4.0928076 4.0928076 4.0928076 4.2866595 :EIG00061: 4.2866595 4.2866595 4.4347993 4.4347993 4.4347993 :EIG00066: 4.7331126 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.04600000000000 RELATIVISTIC LOs: on atom 2 e( 1 )= 0.300000000000000 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 150 WEIGHT= 1.00 EIGENVALUES ARE: -2.3958777 -2.3958777 -1.0691835 -1.0691835 -0.6080695 -0.6080695 -0.5094821 -0.5094821 -0.3982465 -0.3982465 -0.3982464 -0.3982464 0.3260684 0.3260684 0.3260684 0.3260684 0.3312092 0.3312092 0.5532085 0.5532085 0.5623967 0.5623967 0.5623967 0.5623967 0.8625100 0.8625100 0.8817948 0.8817948 0.8817948 0.8817948 0.9452910 0.9452910 0.9632049 0.9632049 0.9632049 0.9632049 0.9759090 0.9759090 1.0304838 1.0304838 1.0544584 1.0544584 1.0544584 1.0544584 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 = 26.000 :FER : F E R M I - ENERGY = 0.88131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.894860 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9883 5.2183 0.4929 2.1797 0.0000 0.0000 0.0000 0.1112 0.3981 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9244 -2.3730 4.8477 -0.6581 0.0346 -0.5078 0.0151 -0.4786 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0639 0.4612 0.3706 0.5035 0.4583 0.4383 2.1645 0.8198 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.537389 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8593 4.5948 0.0596 0.0171 0.0000 0.0000 0.0000 0.0197 0.0566 0.0000 0.0000 0.0000 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: 1.8375 -0.5560 0.1335 -0.5278 0.0271 -0.6707 0.0087 -0.7511 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: 0.0218 0.5140 4.4613 0.4905 0.0326 0.5723 0.0083 0.6019 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.164976 :SUM : SUM OF EIGENVALUES = -3.106986270 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.97544498066 = 15.7724616403 sum_i Sigma_oo(i)*n(i)/2= 15.2546654958 *n/2= 17.2195660793 :EORB -0.532433126952 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.697009793 Ry :2S 001: 2S -1588.897009395 Ry :2PP001: 2P* -1531.627300207 Ry :2P 001: 2P -1250.140864546 Ry :3S 001: 3S -400.291706504 Ry :3PP001: 3P* -374.362583769 Ry :3P 001: 3P -309.501725813 Ry :3DD001: 3D* -268.634346478 Ry :3D 001: 3D -255.484566315 Ry :4S 001: 4S -101.220674038 Ry :4PP001: 4P* -89.557252458 Ry :4P 001: 4P -72.647718542 Ry :4DD001: 4D* -54.129697881 Ry :4D 001: 4D -51.022001537 Ry :5S 001: 5S -21.665802720 Ry :5PP001: 5P* -17.146322169 Ry :5P 001: 5P -13.145112658 Ry :4FF001: 4F* -26.694350171 Ry :4F 001: 4F -25.884776576 Ry :5DD001: 5D* -6.542576215 Ry :5D 001: 5D -5.947730291 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.368838445 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3518.005331 0.000000 7235096.691666 7238614.696997 :RTO002: 2 15.031394 0.000000 304.051702 319.083096 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1970082 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8895454 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5373885 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16133 0.99851 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0361554 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8890668 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5373889 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005399 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000475 :DIS : CHARGE DISTANCE ( 0.0005399 for atom 1 spin 1) 0.0002116 :BIG check (qbig,qrms,qtot) 0.180D-03 0.222D-03 0.212D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.74086 DISTAN 0.138D-02 % :CHARG: CLM CHARGE TOTAL 14.60721 DISTAN 0.926D-03 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.195D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 162 :INFO : Bounds 0.130D+00 0.200D+00 0.229D+00 0.130D+00 :DIRM : MEMORY 8/8 RESCALE 1.946 RED 0.085 PRED 0.043 NEXT 0.436 :INFO : DMIXM and Projections 0.130D+00 0.436D+00 :DIRP : |BROYD|= 0.922D-03 |PRATT|= 0.248D-03 ANGLE= 18.3 DEGREES :DIRB : |BROYD|= 0.302D-02 |PRATT|= 0.855D-03 ANGLE= 30.7 DEGREES MSEC1 MIXING SCHEME WITH 0.130 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0359894 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8891474 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5374316 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12763955