------- UO.scf0 -------- --------- :ITE017: 17. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55422E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95275E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5795202E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5795202E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4858192E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4858192E-02 :DEN : DENSITY INTEGRALS = -20852.68459834 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.95674 -3.95674 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32126 -3.95674 -1.36453 v5,v5c,v5x -5.32126 -3.95674 -1.36453 :VZERY:v0,v0c,v0x -0.88525 0.00000 -0.88525 v5,v5c,v5x -0.88525 0.00000 -0.88525 :VZERX:v0,v0c,v0x -0.88525 0.00000 -0.88525 v5,v5c,v5x -0.88525 0.00000 -0.88525 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1440 E(BOTTOM)= -2.548 E(TOP)= -1.740 LOCAL ORBITAL :E1_0001: E( 1)= -0.2030 E(BOTTOM)= -1.052 E(TOP)= 0.646 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8000 E(BOTTOM)= 0.800 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7200 E(BOTTOM)= 0.720 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4490 E(BOTTOM)= -0.872 E(TOP)= -0.026 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1105159 -0.4098300 -0.2294816 -0.2294816 -0.2294816 :EIG00006: 0.6751217 0.6751217 0.6751217 1.0451942 1.0609317 :EIG00011: 1.1560878 1.1560878 1.1560878 1.2073944 1.2073944 :EIG00016: 1.2073944 1.2504929 1.2504929 1.2504929 1.3832889 :EIG00021: 1.3832889 1.9559252 2.9269586 2.9269586 2.9269586 :EIG00026: 3.0880261 3.0880261 3.0880261 3.2750655 3.3363868 :EIG00031: 3.3363868 3.5347025 3.5347025 3.5347025 4.0608333 :EIG00036: 4.0608333 4.0608333 4.2129999 4.2129999 4.5278818 :EIG00041: 4.5278818 4.5278818 4.5501717 4.6593659 4.6593659 :EIG00046: 4.6593659 4.8344848 4.8344848 4.8344848 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1105159 -2.1105159 -0.6226413 -0.6226413 -0.4098300 -0.4098300 -0.0572438 -0.0572438 -0.0572437 -0.0572437 0.6623268 0.6623268 0.6847439 0.6847439 0.6847439 0.6847439 1.0402720 1.0402720 1.0609317 1.0609317 1.1438210 1.1438210 1.1438210 1.1438210 1.1738820 1.1738820 1.1919203 1.1919203 1.1919203 1.1919203 1.2018355 1.2018355 1.2590560 1.2590560 1.2590560 1.2590560 1.2747499 1.2747499 1.3854147 1.3854147 1.3854147 1.3854147 1.9565722 1.9565722 2.9195712 2.9195712 2.9284212 2.9284212 2.9284212 2.9284212 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.12696 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.432483 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9999 5.2410 0.7011 2.4801 0.0000 0.0000 0.0000 0.2182 0.5208 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9382 -2.0848 4.9187 -0.3245 0.0228 -0.3209 0.0099 -0.2777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0617 0.6260 0.3223 0.6951 0.6783 0.8370 2.4702 1.0889 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.721409 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8948 4.6575 0.1333 0.0276 0.0000 0.0000 0.0000 0.0616 0.1094 0.0000 0.0000 0.0000 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: 1.8755 -0.3968 0.1897 -0.2464 0.0380 -0.3044 0.0113 -0.3653 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: 0.0193 0.7337 4.4678 0.6687 0.0954 0.9682 0.0162 0.9746 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.999998 :SUM : SUM OF EIGENVALUES = 1.366116128 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 6.7165601174 = 11.1424703668 sum_i Sigma_oo(i)*n(i)/2= 10.8294416311 *n/2= 11.5838226906 :EORB -0.357737232198 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.425346597 Ry :2S 001: 2S -1588.608514387 Ry :2PP001: 2P* -1531.340934353 Ry :2P 001: 2P -1249.851958397 Ry :3S 001: 3S -399.995120309 Ry :3PP001: 3P* -374.066452750 Ry :3P 001: 3P -309.204867253 Ry :3DD001: 3D* -268.337776820 Ry :3D 001: 3D -255.187733276 Ry :4S 001: 4S -100.924135738 Ry :4PP001: 4P* -89.260677894 Ry :4P 001: 4P -72.351039552 Ry :4DD001: 4D* -53.832765970 Ry :4D 001: 4D -50.725001166 Ry :5S 001: 5S -21.367392938 Ry :5PP001: 5P* -16.848012162 Ry :5P 001: 5P -12.847125513 Ry :4FF001: 4F* -26.396640019 Ry :4F 001: 4F -25.587064638 Ry :5DD001: 5D* -6.244153582 Ry :5D 001: 5D -5.649237050 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.278228607 Ry :WARNING: K-list has changed ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16666.274405 0.000000 34740287.434238 34756953.708643 :RTO002: 2 15.334654 0.000000 304.079367 319.414021 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8460843 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.4291706 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.7214088 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99666 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9387916 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4097229 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6514855 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0387583 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0627424 :DIS : CHARGE DISTANCE ( 0.0627424 for atom 2 spin 1) 0.0507503 :BIG check (qbig,qrms,qtot) 0.209D-01 0.369D-01 0.508D-01 :REDuction and QMX before broyd: 1.0797 1.0797 0.1478 :PLANE: INTERSTITAL DISTANCE 0.1243000 :Pratt iteration over-ride, DMIX 0.100000000000000 MSR1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9298546 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4116676 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6584778 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.03278543 ------- UO.scf0 -------- --------- :ITE018: 18. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55338E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95286E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5822892E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5822892E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4936641E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4936641E-02 :DEN : DENSITY INTEGRALS = -20853.08326852 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.95157 -3.95157 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.31654 -3.95157 -1.36497 v5,v5c,v5x -5.31654 -3.95157 -1.36497 :VZERY:v0,v0c,v0x -0.88482 0.00000 -0.88482 v5,v5c,v5x -0.88482 0.00000 -0.88482 :VZERX:v0,v0c,v0x -0.88482 0.00000 -0.88482 v5,v5c,v5x -0.88482 0.00000 -0.88482 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1430 E(BOTTOM)= -2.547 E(TOP)= -1.739 LOCAL ORBITAL :E1_0001: E( 1)= -0.2020 E(BOTTOM)= -1.052 E(TOP)= 0.648 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8000 E(BOTTOM)= 0.800 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7200 E(BOTTOM)= 0.720 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4440 E(BOTTOM)= -0.868 E(TOP)= -0.020 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1094934 -0.4050071 -0.2288747 -0.2288747 -0.2288747 :EIG00006: 0.6792366 0.6792366 0.6792366 1.0458243 1.0615225 :EIG00011: 1.1559263 1.1559263 1.1559263 1.2089578 1.2089578 :EIG00016: 1.2089578 1.2528775 1.2528775 1.2528775 1.3835997 :EIG00021: 1.3835997 1.9560520 2.9286741 2.9286741 2.9286741 :EIG00026: 3.0885354 3.0885354 3.0885354 3.2756344 3.3362901 :EIG00031: 3.3362901 3.5362688 3.5362688 3.5362688 4.0614661 :EIG00036: 4.0614661 4.0614661 4.2148134 4.2148134 4.5278871 :EIG00041: 4.5278871 4.5278871 4.5509813 4.6591940 4.6591940 :EIG00046: 4.6591940 4.8350507 4.8350507 4.8350507 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1094934 -2.1094934 -0.6219281 -0.6219281 -0.4050071 -0.4050071 -0.0566541 -0.0566541 -0.0566541 -0.0566541 0.6665313 0.6665313 0.6887686 0.6887686 0.6887686 0.6887686 1.0409485 1.0409485 1.0615225 1.0615225 1.1436682 1.1436682 1.1436682 1.1436682 1.1737171 1.1737171 1.1937901 1.1937901 1.1937901 1.1937901 1.2033599 1.2033599 1.2611838 1.2611838 1.2611838 1.2611838 1.2770464 1.2770464 1.3857193 1.3857193 1.3857193 1.3857193 1.9567010 1.9567010 2.9209344 2.9209344 2.9302454 2.9302454 2.9302454 2.9302454 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.12803 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.433779 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0003 5.2413 0.7059 2.4759 0.0000 0.0000 0.0000 0.2201 0.5238 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9382 -2.0838 4.9191 -0.3239 0.0230 -0.3173 0.0099 -0.2737 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0621 0.6293 0.3222 0.6987 0.6829 0.8380 2.4660 1.0900 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.708110 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8941 4.6445 0.1336 0.0276 0.0000 0.0000 0.0000 0.0617 0.1098 0.0000 0.0000 0.0000 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: 1.8746 -0.3918 0.1887 -0.2462 0.0380 -0.3038 0.0113 -0.3648 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: 0.0195 0.7364 4.4558 0.6727 0.0957 0.9687 0.0163 0.9752 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.999998 :SUM : SUM OF EIGENVALUES = 1.407811749 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 6.7165601174 = 11.1424703668 sum_i Sigma_oo(i)*n(i)/2= 10.8294416311 *n/2= 11.5838226906 :EORB -0.357737232198 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.420117427 Ry :2S 001: 2S -1588.603298859 Ry :2PP001: 2P* -1531.335711812 Ry :2P 001: 2P -1249.846743026 Ry :3S 001: 3S -399.990090974 Ry :3PP001: 3P* -374.061400550 Ry :3P 001: 3P -309.199870263 Ry :3DD001: 3D* -268.332713831 Ry :3D 001: 3D -255.182684780 Ry :4S 001: 4S -100.919710266 Ry :4PP001: 4P* -89.256246877 Ry :4P 001: 4P -72.346723703 Ry :4DD001: 4D* -53.828436596 Ry :4D 001: 4D -50.720705305 Ry :5S 001: 5S -21.363981872 Ry :5PP001: 5P* -16.844687992 Ry :5P 001: 5P -12.844054559 Ry :4FF001: 4F* -26.392295253 Ry :4F 001: 4F -25.582737198 Ry :5DD001: 5D* -6.241385228 Ry :5D 001: 5D -5.646558970 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.266752208 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16665.357519 0.000000 34740280.807663 34756946.165182 :RTO002: 2 15.305942 0.000000 304.074130 319.380072 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8580875 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.4304602 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.7081103 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99666 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9298546 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4116676 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6584778 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0287456 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0424532 :DIS : CHARGE DISTANCE ( 0.0424532 for atom 2 spin 1) 0.0355994 :BIG check (qbig,qrms,qtot) 0.142D-01 0.256D-01 0.356D-01 :REDuction and QMX before broyd: 1.0498 1.0498 0.1617 :PLANE: INTERSTITAL DISTANCE 0.1053381 :DIRB : |BROYD|= 0.163D+00 |PRATT|= 0.719D-01 ANGLE= 2.8 DEGREES MSR1 MIXING SCHEME WITH 0.131 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9094154 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4175727 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6730118 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.03226393 ------- UO.scf0 -------- --------- :ITE019: 19. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55176E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95315E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5895784E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5895784E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5138917E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5138917E-02 :DEN : DENSITY INTEGRALS = -20853.98695128 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.94074 -3.94074 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.30692 -3.94074 -1.36617 v5,v5c,v5x -5.30692 -3.94074 -1.36617 :VZERY:v0,v0c,v0x -0.88389 0.00000 -0.88389 v5,v5c,v5x -0.88389 0.00000 -0.88389 :VZERX:v0,v0c,v0x -0.88389 0.00000 -0.88389 v5,v5c,v5x -0.88389 0.00000 -0.88389 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1400 E(BOTTOM)= -2.545 E(TOP)= -1.735 LOCAL ORBITAL :E1_0001: E( 1)= -0.2000 E(BOTTOM)= -1.050 E(TOP)= 0.650 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8050 E(BOTTOM)= 0.805 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7200 E(BOTTOM)= 0.720 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4340 E(BOTTOM)= -0.860 E(TOP)= -0.008 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1066491 -0.3961538 -0.2270866 -0.2270866 -0.2270866 :EIG00006: 0.6868363 0.6868363 0.6868363 1.0476511 1.0626500 :EIG00011: 1.1557738 1.1557738 1.1557738 1.2130578 1.2130578 :EIG00016: 1.2130578 1.2582639 1.2582639 1.2582639 1.3844830 :EIG00021: 1.3844830 1.9564352 2.9315971 2.9315971 2.9315971 :EIG00026: 3.0897098 3.0897098 3.0897098 3.2766747 3.3362977 :EIG00031: 3.3362977 3.5394542 3.5394542 3.5394542 4.0621901 :EIG00036: 4.0621901 4.0621901 4.2185646 4.2185646 4.5281002 :EIG00041: 4.5281002 4.5281002 4.5525968 4.6590698 4.6590698 :EIG00046: 4.6590698 4.8361368 4.8361368 4.8361368 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1066491 -2.1066491 -0.6198303 -0.6198303 -0.3961538 -0.3961538 -0.0549576 -0.0549576 -0.0549576 -0.0549576 0.6742747 0.6742747 0.6962214 0.6962214 0.6962214 0.6962214 1.0428806 1.0428806 1.0626500 1.0626500 1.1435393 1.1435393 1.1435393 1.1435393 1.1735511 1.1735511 1.1983686 1.1983686 1.1983686 1.1983686 1.2073655 1.2073655 1.2661760 1.2661760 1.2661760 1.2661760 1.2822786 1.2822786 1.3865876 1.3865876 1.3865876 1.3865876 1.9570904 1.9570904 2.9232350 2.9232350 2.9333615 2.9333615 2.9333615 2.9333615 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.13075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.431728 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0010 5.2414 0.7158 2.4631 0.0000 0.0000 0.0000 0.2234 0.5308 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9381 -2.0808 4.9189 -0.3223 0.0233 -0.3104 0.0100 -0.2661 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0630 0.6355 0.3225 0.7055 0.6925 0.8404 2.4531 1.0929 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.685035 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8928 4.6217 0.1344 0.0278 0.0000 0.0000 0.0000 0.0618 0.1108 0.0000 0.0000 0.0000 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: 1.8730 -0.3828 0.1871 -0.2452 0.0380 -0.3021 0.0113 -0.3633 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: 0.0197 0.7413 4.4346 0.6802 0.0964 0.9701 0.0165 0.9767 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.999998 :SUM : SUM OF EIGENVALUES = 1.492766804 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 6.7165601174 = 11.1424703668 sum_i Sigma_oo(i)*n(i)/2= 10.8294416311 *n/2= 11.5838226906 :EORB -0.357737232198 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.408418049 Ry :2S 001: 2S -1588.591546107 Ry :2PP001: 2P* -1531.323962740 Ry :2P 001: 2P -1249.834991477 Ry :3S 001: 3S -399.978616485 Ry :3PP001: 3P* -374.049887999 Ry :3P 001: 3P -309.188454724 Ry :3DD001: 3D* -268.321180644 Ry :3D 001: 3D -255.171176094 Ry :4S 001: 4S -100.909366795 Ry :4PP001: 4P* -89.245893803 Ry :4P 001: 4P -72.336592340 Ry :4DD001: 4D* -53.818280360 Ry :4D 001: 4D -50.710613382 Ry :5S 001: 5S -21.355700924 Ry :5PP001: 5P* -16.836596952 Ry :5P 001: 5P -12.836517158 Ry :4FF001: 4F* -26.382108323 Ry :4F 001: 4F -25.572583964 Ry :5DD001: 5D* -6.234522286 Ry :5D 001: 5D -5.639897589 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.247170069 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16660.690383 0.000000 34740267.668786 34756928.359169 :RTO002: 2 15.255207 0.000000 304.067464 319.322672 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8832133 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.4283946 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6850355 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99664 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9094154 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4175727 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6730118 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0091402 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0171757 :DIS : CHARGE DISTANCE ( 0.0171757 for atom 2 spin 1) 0.0131580 :BIG check (qbig,qrms,qtot) 0.573D-02 0.973D-02 0.132D-01 :REDuction and QMX before broyd: 1.0051 1.0051 0.1867 :PLANE: INTERSTITAL DISTANCE 0.0634904 :DIRB : |BROYD|= 0.461D-01 |PRATT|= 0.427D-01 ANGLE= 0.1 DEGREES MSR1 MIXING SCHEME WITH 0.159 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9055036 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4194300 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6750664 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.03184155 ------- UO.scf0 -------- --------- :ITE020: 20. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55172E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95334E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5919981E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5919981E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5199972E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5199972E-02 :DEN : DENSITY INTEGRALS = -20854.08698711 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.93967 -3.93967 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.30624 -3.93967 -1.36657 v5,v5c,v5x -5.30624 -3.93967 -1.36657 :VZERY:v0,v0c,v0x -0.88377 0.00000 -0.88377 v5,v5c,v5x -0.88377 0.00000 -0.88377 :VZERX:v0,v0c,v0x -0.88377 0.00000 -0.88377 v5,v5c,v5x -0.88377 0.00000 -0.88377 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1390 E(BOTTOM)= -2.544 E(TOP)= -1.734 LOCAL ORBITAL :E1_0001: E( 1)= -0.1990 E(BOTTOM)= -1.050 E(TOP)= 0.652 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8050 E(BOTTOM)= 0.805 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7200 E(BOTTOM)= 0.720 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4340 E(BOTTOM)= -0.860 E(TOP)= -0.008 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1059880 -0.3959547 -0.2266217 -0.2266217 -0.2266217 :EIG00006: 0.6870367 0.6870367 0.6870367 1.0480617 1.0627026 :EIG00011: 1.1558784 1.1558784 1.1558784 1.2139399 1.2139399 :EIG00016: 1.2139399 1.2589771 1.2589771 1.2589771 1.3847394 :EIG00021: 1.3847394 1.9566827 2.9317685 2.9317685 2.9317685 :EIG00026: 3.0899034 3.0899034 3.0899034 3.2767145 3.3364565 :EIG00031: 3.3364565 3.5397158 3.5397158 3.5397158 4.0624788 :EIG00036: 4.0624788 4.0624788 4.2189832 4.2189832 4.5282721 :EIG00041: 4.5282721 4.5282721 4.5526990 4.6592059 4.6592059 :EIG00046: 4.6592059 4.8362218 4.8362218 4.8362218 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1059880 -2.1059880 -0.6192911 -0.6192911 -0.3959547 -0.3959547 -0.0545294 -0.0545294 -0.0545294 -0.0545294 0.6744668 0.6744668 0.6964284 0.6964284 0.6964284 0.6964284 1.0433112 1.0433112 1.0627026 1.0627026 1.1436493 1.1436493 1.1436493 1.1436493 1.1736516 1.1736516 1.1992090 1.1992090 1.1992090 1.1992090 1.2082302 1.2082302 1.2669311 1.2669311 1.2669311 1.2669311 1.2829847 1.2829847 1.3868413 1.3868413 1.3868413 1.3868413 1.9573388 1.9573388 2.9234011 2.9234011 2.9335346 2.9335346 2.9335346 2.9335346 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.13130 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.428731 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0010 5.2411 0.7167 2.4595 0.0000 0.0000 0.0000 0.2233 0.5319 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9380 -2.0801 4.9184 -0.3218 0.0233 -0.3101 0.0100 -0.2657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0630 0.6356 0.3228 0.7057 0.6935 0.8409 2.4494 1.0935 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.685761 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8928 4.6222 0.1346 0.0278 0.0000 0.0000 0.0000 0.0618 0.1110 0.0000 0.0000 0.0000 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: 1.8731 -0.3826 0.1873 -0.2448 0.0380 -0.3017 0.0113 -0.3629 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: 0.0198 0.7414 4.4350 0.6805 0.0966 0.9705 0.0165 0.9772 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.999998 :SUM : SUM OF EIGENVALUES = 1.500059237 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 6.7165601174 = 11.1424703668 sum_i Sigma_oo(i)*n(i)/2= 10.8294416311 *n/2= 11.5838226906 :EORB -0.357737232198 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.407462854 Ry :2S 001: 2S -1588.590482894 Ry :2PP001: 2P* -1531.322922987 Ry :2P 001: 2P -1249.833929419 Ry :3S 001: 3S -399.977428827 Ry :3PP001: 3P* -374.048710665 Ry :3P 001: 3P -309.187259048 Ry :3DD001: 3D* -268.320004409 Ry :3D 001: 3D -255.169993828 Ry :4S 001: 4S -100.908065815 Ry :4PP001: 4P* -89.244594819 Ry :4P 001: 4P -72.335278613 Ry :4DD001: 4D* -53.816969560 Ry :4D 001: 4D -50.709298615 Ry :5S 001: 5S -21.354399087 Ry :5PP001: 5P* -16.835310952 Ry :5P 001: 5P -12.835278312 Ry :4FF001: 4F* -26.380797664 Ry :4F 001: 4F -25.571271503 Ry :5DD001: 5D* -6.233351064 Ry :5D 001: 5D -5.638747169 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.248454331 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16658.819028 0.000000 34740268.101050 34756926.920078 :RTO002: 2 15.256549 0.000000 304.070528 319.327077 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8854842 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.4253958 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6857611 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99664 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9055036 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4194300 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6750664 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0061228 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0142797 :DIS : CHARGE DISTANCE ( 0.0142797 for atom 2 spin 1) 0.0102012 :BIG check (qbig,qrms,qtot) 0.476D-02 0.777D-02 0.102D-01 :REDuction and QMX before broyd: 1.0025 1.0025 0.1898 :PLANE: INTERSTITAL DISTANCE 0.0528024 :DIRB : |BROYD|= 0.156D+00 |PRATT|= 0.382D-01 ANGLE= 0.3 DEGREES MSR1 MIXING SCHEME WITH 0.174 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8937303 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4236299 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6826399 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.03180895 ------- UO.scf0 -------- --------- :ITE021: 21. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55167E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95431E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5997805E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5997805E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5404815E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5404815E-02 :DEN : DENSITY INTEGRALS = -20854.15633262 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.93720 -3.93720 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.30505 -3.93720 -1.36785 v5,v5c,v5x -5.30505 -3.93720 -1.36785 :VZERY:v0,v0c,v0x -0.88343 0.00000 -0.88343 v5,v5c,v5x -0.88343 0.00000 -0.88343 :VZERX:v0,v0c,v0x -0.88343 0.00000 -0.88343 v5,v5c,v5x -0.88343 0.00000 -0.88343 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1380 E(BOTTOM)= -2.543 E(TOP)= -1.733 LOCAL ORBITAL :E1_0001: E( 1)= -0.1990 E(BOTTOM)= -1.050 E(TOP)= 0.652 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8050 E(BOTTOM)= 0.805 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7250 E(BOTTOM)= 0.725 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4320 E(BOTTOM)= -0.858 E(TOP)= -0.006 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1049986 -0.3947002 -0.2259102 -0.2259102 -0.2259102 :EIG00006: 0.6880704 0.6880704 0.6880704 1.0484029 1.0629574 :EIG00011: 1.1560726 1.1560726 1.1560726 1.2153367 1.2153367 :EIG00016: 1.2153367 1.2600884 1.2600884 1.2600884 1.3853328 :EIG00021: 1.3853328 1.9569740 2.9323520 2.9323520 2.9323520 :EIG00026: 3.0902348 3.0902348 3.0902348 3.2770006 3.3368159 :EIG00031: 3.3368159 3.5403916 3.5403916 3.5403916 4.0632232 :EIG00036: 4.0632232 4.0632232 4.2199912 4.2199912 4.5286929 :EIG00041: 4.5286929 4.5286929 4.5528835 4.6592115 4.6592115 :EIG00046: 4.6592115 4.8366105 4.8366105 4.8366105 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1049986 -2.1049986 -0.6184803 -0.6184803 -0.3947002 -0.3947002 -0.0538577 -0.0538577 -0.0538577 -0.0538577 0.6755200 0.6755200 0.6974436 0.6974436 0.6974436 0.6974436 1.0436903 1.0436903 1.0629574 1.0629574 1.1438468 1.1438468 1.1438468 1.1438468 1.1738468 1.1738468 1.2005389 1.2005389 1.2005389 1.2005389 1.2095922 1.2095922 1.2681192 1.2681192 1.2681192 1.2681192 1.2840731 1.2840731 1.3874298 1.3874298 1.3874298 1.3874298 1.9576314 1.9576314 2.9239201 2.9239201 2.9341379 2.9341379 2.9341379 2.9341379 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.13214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.425879 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0011 5.2408 0.7184 2.4551 0.0000 0.0000 0.0000 0.2236 0.5329 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9380 -2.0791 4.9180 -0.3212 0.0233 -0.3090 0.0100 -0.2643 Q-s-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 0.6366 0.3228 0.7067 0.6951 0.8417 2.4451 1.0945 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.684670 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8928 4.6210 0.1347 0.0278 0.0000 0.0000 0.0000 0.0618 0.1112 0.0000 0.0000 0.0000 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: 1.8730 -0.3813 0.1871 -0.2443 0.0380 -0.3011 0.0113 -0.3623 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: 0.0198 0.7423 4.4339 0.6816 0.0967 0.9711 0.0165 0.9778 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.999997 :SUM : SUM OF EIGENVALUES = 1.517359496 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 6.7165601174 = 11.1424703668 sum_i Sigma_oo(i)*n(i)/2= 10.8294416311 *n/2= 11.5838226906 :EORB -0.357737232198 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.408217493 Ry :2S 001: 2S -1588.590833221 Ry :2PP001: 2P* -1531.323361740 Ry :2P 001: 2P -1249.834283790 Ry :3S 001: 3S -399.977244532 Ry :3PP001: 3P* -374.048575054 Ry :3P 001: 3P -309.187028994 Ry :3DD001: 3D* -268.319876890 Ry :3D 001: 3D -255.169837430 Ry :4S 001: 4S -100.907143754 Ry :4PP001: 4P* -89.243682741 Ry :4P 001: 4P -72.334247144 Ry :4DD001: 4D* -53.815955321 Ry :4D 001: 4D -50.708250605 Ry :5S 001: 5S -21.352847046 Ry :5PP001: 5P* -16.833758474 Ry :5P 001: 5P -12.833726243 Ry :4FF001: 4F* -26.379792077 Ry :4F 001: 4F -25.570249372 Ry :5DD001: 5D* -6.231835159 Ry :5D 001: 5D -5.637243722 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.251622480 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16656.686646 0.000000 34740273.690572 34756930.377219 :RTO002: 2 15.257811 0.000000 304.080181 319.337991 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8894260 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.4225414 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6846705 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99664 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8937303 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4236299 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6826399 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0046244 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0039250 :DIS : CHARGE DISTANCE ( 0.0046244 for atom 1 spin 1) 0.0042747 :BIG check (qbig,qrms,qtot) 0.154D-02 0.303D-02 0.427D-02 :REDuction and QMX before broyd: 1.0002 1.0002 0.1958 :PLANE: INTERSTITAL DISTANCE 0.0154390 :DIRB : |BROYD|= 0.416D-01 |PRATT|= 0.130D-01 ANGLE= 14.2 DEGREES MSR1 MIXING SCHEME WITH 0.185 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8919411 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4239192 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6841398 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.03183557 ------- UO.scf0 -------- --------- :ITE022: 22. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55179E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95466E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6013527E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6013527E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5453524E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5453524E-02 :DEN : DENSITY INTEGRALS = -20854.06282587 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.93754 -3.93754 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.30565 -3.93754 -1.36811 v5,v5c,v5x -5.30565 -3.93754 -1.36811 :VZERY:v0,v0c,v0x -0.88342 0.00000 -0.88342 v5,v5c,v5x -0.88342 0.00000 -0.88342 :VZERX:v0,v0c,v0x -0.88342 0.00000 -0.88342 v5,v5c,v5x -0.88342 0.00000 -0.88342 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1385 E(BOTTOM)= -2.544 E(TOP)= -1.733 LOCAL ORBITAL :E1_0001: E( 1)= -0.1990 E(BOTTOM)= -1.050 E(TOP)= 0.652 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8050 E(BOTTOM)= 0.805 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7200 E(BOTTOM)= 0.720 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4320 E(BOTTOM)= -0.858 E(TOP)= -0.006 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1052305 -0.3946361 -0.2260500 -0.2260500 -0.2260500 :EIG00006: 0.6880731 0.6880731 0.6880731 1.0481014 1.0630079 :EIG00011: 1.1561021 1.1561021 1.1561021 1.2150554 1.2150554 :EIG00016: 1.2150554 1.2597347 1.2597347 1.2597347 1.3853863 :EIG00021: 1.3853863 1.9568758 2.9323609 2.9323609 2.9323609 :EIG00026: 3.0903429 3.0903429 3.0903429 3.2770860 3.3369695 :EIG00031: 3.3369695 3.5403611 3.5403611 3.5403611 4.0632974 :EIG00036: 4.0632974 4.0632974 4.2203715 4.2203715 4.5287611 :EIG00041: 4.5287611 4.5287611 4.5528200 4.6594388 4.6594388 :EIG00046: 4.6594388 4.8367354 4.8367354 4.8367354 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1052305 -2.1052305 -0.6186544 -0.6186544 -0.3946361 -0.3946361 -0.0539790 -0.0539790 -0.0539790 -0.0539790 0.6755343 0.6755343 0.6974369 0.6974369 0.6974369 0.6974369 1.0433853 1.0433853 1.0630079 1.0630079 1.1438775 1.1438775 1.1438775 1.1438775 1.1738768 1.1738768 1.2002324 1.2002324 1.2002324 1.2002324 1.2093127 1.2093127 1.2677914 1.2677914 1.2677914 1.2677914 1.2837222 1.2837222 1.3874834 1.3874834 1.3874834 1.3874834 1.9575328 1.9575328 2.9239310 2.9239310 2.9341461 2.9341461 2.9341461 2.9341461 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.13194 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.427335 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0011 5.2410 0.7180 2.4570 0.0000 0.0000 0.0000 0.2235 0.5331 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9380 -2.0793 4.9183 -0.3213 0.0233 -0.3090 0.0100 -0.2643 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0630 0.6366 0.3226 0.7067 0.6947 0.8416 2.4469 1.0942 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.684558 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8928 4.6210 0.1346 0.0278 0.0000 0.0000 0.0000 0.0618 0.1111 0.0000 0.0000 0.0000 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: 1.8730 -0.3812 0.1870 -0.2444 0.0380 -0.3012 0.0113 -0.3624 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: 0.0198 0.7423 4.4340 0.6816 0.0966 0.9709 0.0165 0.9776 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.999998 :SUM : SUM OF EIGENVALUES = 1.515756613 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 6.7165601174 = 11.1424703668 sum_i Sigma_oo(i)*n(i)/2= 10.8294416311 *n/2= 11.5838226906 :EORB -0.357737232198 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.409824646 Ry :2S 001: 2S -1588.592352282 Ry :2PP001: 2P* -1531.324899125 Ry :2P 001: 2P -1249.835803599 Ry :3S 001: 3S -399.978645861 Ry :3PP001: 3P* -374.049988482 Ry :3P 001: 3P -309.188417046 Ry :3DD001: 3D* -268.321291837 Ry :3D 001: 3D -255.171245231 Ry :4S 001: 4S -100.908304873 Ry :4PP001: 4P* -89.244846462 Ry :4P 001: 4P -72.335365699 Ry :4DD001: 4D* -53.817078713 Ry :4D 001: 4D -50.709360856 Ry :5S 001: 5S -21.353653229 Ry :5PP001: 5P* -16.834541883 Ry :5P 001: 5P -12.834443196 Ry :4FF001: 4F* -26.380919517 Ry :4F 001: 4F -25.571370232 Ry :5DD001: 5D* -6.232475622 Ry :5D 001: 5D -5.637861666 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.253082947 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16657.578424 0.000000 34740276.207448 34756933.785872 :RTO002: 2 15.259792 0.000000 304.082680 319.342472 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8880830 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.4239988 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6845577 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99664 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8919411 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4239192 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6841398 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017630 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008095 :DIS : CHARGE DISTANCE ( 0.0017630 for atom 1 spin 1) 0.0012862 :BIG check (qbig,qrms,qtot) 0.588D-03 0.970D-03 0.129D-02 :REDuction and QMX before broyd: 1.0000 1.0000 0.1987 :PLANE: INTERSTITAL DISTANCE 0.0063080 :DIRB : |BROYD|= 0.206D-01 |PRATT|= 0.481D-02 ANGLE= 23.4 DEGREES MSR1 MIXING SCHEME WITH 0.192 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8908819 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4242345 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6848836 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.03187439 ------- UO.scf0 -------- --------- :ITE023: 23. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55185E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95481E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6020183E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6020183E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5480363E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5480363E-02 :DEN : DENSITY INTEGRALS = -20854.05495075 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.93765 -3.93765 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.30588 -3.93765 -1.36823 v5,v5c,v5x -5.30588 -3.93765 -1.36823 :VZERY:v0,v0c,v0x -0.88340 0.00000 -0.88340 v5,v5c,v5x -0.88340 0.00000 -0.88340 :VZERX:v0,v0c,v0x -0.88340 0.00000 -0.88340 v5,v5c,v5x -0.88340 0.00000 -0.88340 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1385 E(BOTTOM)= -2.544 E(TOP)= -1.733 LOCAL ORBITAL :E1_0001: E( 1)= -0.1990 E(BOTTOM)= -1.050 E(TOP)= 0.652 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8050 E(BOTTOM)= 0.805 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7200 E(BOTTOM)= 0.720 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4320 E(BOTTOM)= -0.858 E(TOP)= -0.006 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1052437 -0.3945316 -0.2260482 -0.2260482 -0.2260482 :EIG00006: 0.6881468 0.6881468 0.6881468 1.0480385 1.0630602 :EIG00011: 1.1561360 1.1561360 1.1561360 1.2150520 1.2150520 :EIG00016: 1.2150520 1.2596925 1.2596925 1.2596925 1.3854403 :EIG00021: 1.3854403 1.9568835 2.9324216 2.9324216 2.9324216 :EIG00026: 3.0903774 3.0903774 3.0903774 3.2771472 3.3370344 :EIG00031: 3.3370344 3.5404073 3.5404073 3.5404073 4.0633701 :EIG00036: 4.0633701 4.0633701 4.2204766 4.2204766 4.5288107 :EIG00041: 4.5288107 4.5288107 4.5528277 4.6594719 4.6594719 :EIG00046: 4.6594719 4.8367987 4.8367987 4.8367987 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1052437 -2.1052437 -0.6186587 -0.6186587 -0.3945316 -0.3945316 -0.0539734 -0.0539734 -0.0539734 -0.0539734 0.6756126 0.6756126 0.6975067 0.6975067 0.6975067 0.6975067 1.0433232 1.0433232 1.0630602 1.0630602 1.1439108 1.1439108 1.1439108 1.1439108 1.1739117 1.1739117 1.2002175 1.2002175 1.2002175 1.2002175 1.2093082 1.2093082 1.2677615 1.2677615 1.2677615 1.2677615 1.2836793 1.2836793 1.3875374 1.3875374 1.3875374 1.3875374 1.9575405 1.9575405 2.9239872 2.9239872 2.9342080 2.9342080 2.9342080 2.9342080 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.13193 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.427716 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0011 5.2410 0.7179 2.4574 0.0000 0.0000 0.0000 0.2235 0.5331 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9380 -2.0793 4.9184 -0.3213 0.0233 -0.3089 0.0100 -0.2642 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0630 0.6366 0.3226 0.7068 0.6946 0.8416 2.4473 1.0942 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.684405 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8928 4.6209 0.1346 0.0278 0.0000 0.0000 0.0000 0.0618 0.1110 0.0000 0.0000 0.0000 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: 1.8730 -0.3811 0.1870 -0.2444 0.0380 -0.3012 0.0113 -0.3624 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: 0.0198 0.7424 4.4340 0.6817 0.0966 0.9709 0.0165 0.9776 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.999998 :SUM : SUM OF EIGENVALUES = 1.516421661 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 6.7165601174 = 11.1424703668 sum_i Sigma_oo(i)*n(i)/2= 10.8294416311 *n/2= 11.5838226906 :EORB -0.357737232198 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.409882600 Ry :2S 001: 2S -1588.592403491 Ry :2PP001: 2P* -1531.324949843 Ry :2P 001: 2P -1249.835854811 Ry :3S 001: 3S -399.978727216 Ry :3PP001: 3P* -374.050067155 Ry :3P 001: 3P -309.188501497 Ry :3DD001: 3D* -268.321367857 Ry :3D 001: 3D -255.171323101 Ry :4S 001: 4S -100.908428160 Ry :4PP001: 4P* -89.244969126 Ry :4P 001: 4P -72.335492702 Ry :4DD001: 4D* -53.817204063 Ry :4D 001: 4D -50.709487272 Ry :5S 001: 5S -21.353774784 Ry :5PP001: 5P* -16.834660622 Ry :5P 001: 5P -12.834553526 Ry :4FF001: 4F* -26.381043749 Ry :4F 001: 4F -25.571495054 Ry :5DD001: 5D* -6.232572313 Ry :5D 001: 5D -5.637954374 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.253450478 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16657.789644 0.000000 34740276.120550 34756933.910193 :RTO002: 2 15.260214 0.000000 304.083364 319.343577 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8878544 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.4243799 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6844052 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99664 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8908819 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4242345 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6848836 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008129 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006987 :DIS : CHARGE DISTANCE ( 0.0008129 for atom 1 spin 1) 0.0007558 :BIG check (qbig,qrms,qtot) 0.271D-03 0.536D-03 0.756D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0028870 :DIRB : |BROYD|= 0.244D-02 |PRATT|= 0.201D-02 ANGLE= 26.8 DEGREES MSR1 MIXING SCHEME WITH 0.196 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8910234 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4242417 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6847350 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.03189176 ------- UO.scf0 -------- --------- :ITE024: 24. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55187E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95480E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6018107E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6018107E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5480307E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5480307E-02 :DEN : DENSITY INTEGRALS = -20854.06676771 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.93778 -3.93778 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.30598 -3.93778 -1.36820 v5,v5c,v5x -5.30598 -3.93778 -1.36820 :VZERY:v0,v0c,v0x -0.88341 0.00000 -0.88341 v5,v5c,v5x -0.88341 0.00000 -0.88341 :VZERX:v0,v0c,v0x -0.88341 0.00000 -0.88341 v5,v5c,v5x -0.88341 0.00000 -0.88341 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1385 E(BOTTOM)= -2.544 E(TOP)= -1.733 LOCAL ORBITAL :E1_0001: E( 1)= -0.1990 E(BOTTOM)= -1.050 E(TOP)= 0.652 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8050 E(BOTTOM)= 0.805 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7200 E(BOTTOM)= 0.720 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4320 E(BOTTOM)= -0.858 E(TOP)= -0.006 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1052345 -0.3945470 -0.2260390 -0.2260390 -0.2260390 :EIG00006: 0.6881372 0.6881372 0.6881372 1.0480535 1.0630737 :EIG00011: 1.1561489 1.1561489 1.1561489 1.2150631 1.2150631 :EIG00016: 1.2150631 1.2596970 1.2596970 1.2596970 1.3854452 :EIG00021: 1.3854452 1.9569035 2.9324330 2.9324330 2.9324330 :EIG00026: 3.0903837 3.0903837 3.0903837 3.2771567 3.3370452 :EIG00031: 3.3370452 3.5404158 3.5404158 3.5404158 4.0633754 :EIG00036: 4.0633754 4.0633754 4.2204674 4.2204674 4.5288164 :EIG00041: 4.5288164 4.5288164 4.5528371 4.6594876 4.6594876 :EIG00046: 4.6594876 4.8368015 4.8368015 4.8368015 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1052345 -2.1052345 -0.6186492 -0.6186492 -0.3945470 -0.3945470 -0.0539645 -0.0539645 -0.0539645 -0.0539645 0.6756021 0.6756021 0.6974978 0.6974978 0.6974978 0.6974978 1.0433381 1.0433381 1.0630737 1.0630737 1.1439237 1.1439237 1.1439237 1.1439237 1.1739246 1.1739246 1.2002266 1.2002266 1.2002266 1.2002266 1.2093195 1.2093195 1.2677679 1.2677679 1.2677679 1.2677679 1.2836841 1.2836841 1.3875425 1.3875425 1.3875425 1.3875425 1.9575604 1.9575604 2.9239994 2.9239994 2.9342191 2.9342191 2.9342191 2.9342191 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.13194 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.427704 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0011 5.2410 0.7179 2.4574 0.0000 0.0000 0.0000 0.2235 0.5331 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9380 -2.0793 4.9184 -0.3213 0.0233 -0.3089 0.0100 -0.2642 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0630 0.6367 0.3226 0.7068 0.6946 0.8416 2.4473 1.0942 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.684461 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8928 4.6210 0.1346 0.0278 0.0000 0.0000 0.0000 0.0618 0.1110 0.0000 0.0000 0.0000 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: 1.8730 -0.3811 0.1870 -0.2444 0.0380 -0.3012 0.0113 -0.3623 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: 0.0198 0.7424 4.4340 0.6816 0.0966 0.9710 0.0165 0.9776 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.999998 :SUM : SUM OF EIGENVALUES = 1.516460641 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 6.7165601174 = 11.1424703668 sum_i Sigma_oo(i)*n(i)/2= 10.8294416311 *n/2= 11.5838226906 :EORB -0.357737232198 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.409559732 Ry :2S 001: 2S -1588.592108652 Ry :2PP001: 2P* -1531.324647803 Ry :2P 001: 2P -1249.835559679 Ry :3S 001: 3S -399.978494625 Ry :3PP001: 3P* -374.049828671 Ry :3P 001: 3P -309.188275186 Ry :3DD001: 3D* -268.321127083 Ry :3D 001: 3D -255.171085985 Ry :4S 001: 4S -100.908297229 Ry :4PP001: 4P* -89.244836918 Ry :4P 001: 4P -72.335376739 Ry :4DD001: 4D* -53.817085454 Ry :4D 001: 4D -50.709373235 Ry :5S 001: 5S -21.353738243 Ry :5PP001: 5P* -16.834626985 Ry :5P 001: 5P -12.834528180 Ry :4FF001: 4F* -26.380923333 Ry :4F 001: 4F -25.571376948 Ry :5DD001: 5D* -6.232552516 Ry :5D 001: 5D -5.637936171 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.253308907 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16657.775596 0.000000 34740275.351195 34756933.126791 :RTO002: 2 15.260160 0.000000 304.082909 319.343069 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8878107 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.4243674 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6844614 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99664 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8910234 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4242417 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6847350 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006183 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004535 :DIS : CHARGE DISTANCE ( 0.0006183 for atom 1 spin 1) 0.0005359 :BIG check (qbig,qrms,qtot) 0.206D-03 0.383D-03 0.536D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0022917 :DIRB : |BROYD|= 0.526D-02 |PRATT|= 0.150D-02 ANGLE= 7.7 DEGREES MSR1 MIXING SCHEME WITH 0.198 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8910709 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4243362 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6845929 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.03188711 ------- UO.scf0 -------- --------- :ITE025: 25. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55192E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95480E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6014975E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6014975E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5485623E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5485623E-02 :DEN : DENSITY INTEGRALS = -20854.08809749 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.93804 -3.93804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.30621 -3.93804 -1.36817 v5,v5c,v5x -5.30621 -3.93804 -1.36817 :VZERY:v0,v0c,v0x -0.88341 0.00000 -0.88341 v5,v5c,v5x -0.88341 0.00000 -0.88341 :VZERX:v0,v0c,v0x -0.88341 0.00000 -0.88341 v5,v5c,v5x -0.88341 0.00000 -0.88341 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1385 E(BOTTOM)= -2.544 E(TOP)= -1.733 LOCAL ORBITAL :E1_0001: E( 1)= -0.1990 E(BOTTOM)= -1.050 E(TOP)= 0.652 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8050 E(BOTTOM)= 0.805 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7200 E(BOTTOM)= 0.720 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4320 E(BOTTOM)= -0.858 E(TOP)= -0.006 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1052102 -0.3945397 -0.2260142 -0.2260142 -0.2260142 :EIG00006: 0.6881481 0.6881481 0.6881481 1.0480780 1.0631141 :EIG00011: 1.1561821 1.1561821 1.1561821 1.2150954 1.2150954 :EIG00016: 1.2150954 1.2597116 1.2597116 1.2597116 1.3854679 :EIG00021: 1.3854679 1.9569477 2.9324754 2.9324754 2.9324754 :EIG00026: 3.0904059 3.0904059 3.0904059 3.2771903 3.3370802 :EIG00031: 3.3370802 3.5404495 3.5404495 3.5404495 4.0634029 :EIG00036: 4.0634029 4.0634029 4.2204760 4.2204760 4.5288388 :EIG00041: 4.5288388 4.5288388 4.5528623 4.6595267 4.6595267 :EIG00046: 4.6595267 4.8368219 4.8368219 4.8368219 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1052102 -2.1052102 -0.6186243 -0.6186243 -0.3945397 -0.3945397 -0.0539402 -0.0539402 -0.0539402 -0.0539402 0.6756123 0.6756123 0.6975094 0.6975094 0.6975094 0.6975094 1.0433628 1.0433628 1.0631141 1.0631141 1.1439568 1.1439568 1.1439568 1.1439568 1.1739578 1.1739578 1.2002538 1.2002538 1.2002538 1.2002538 1.2093517 1.2093517 1.2677875 1.2677875 1.2677875 1.2677875 1.2836988 1.2836988 1.3875653 1.3875653 1.3875653 1.3875653 1.9576046 1.9576046 2.9240412 2.9240412 2.9342616 2.9342616 2.9342617 2.9342617 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.13196 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.427713 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0011 5.2410 0.7179 2.4574 0.0000 0.0000 0.0000 0.2235 0.5331 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9380 -2.0793 4.9184 -0.3212 0.0233 -0.3089 0.0100 -0.2642 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0630 0.6368 0.3226 0.7068 0.6946 0.8416 2.4474 1.0943 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.684498 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8928 4.6210 0.1346 0.0278 0.0000 0.0000 0.0000 0.0618 0.1110 0.0000 0.0000 0.0000 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: 1.8730 -0.3811 0.1870 -0.2443 0.0380 -0.3012 0.0113 -0.3623 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: 0.0198 0.7424 4.4340 0.6817 0.0966 0.9710 0.0165 0.9777 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.999998 :SUM : SUM OF EIGENVALUES = 1.516867422 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 6.7165601174 = 11.1424703668 sum_i Sigma_oo(i)*n(i)/2= 10.8294416311 *n/2= 11.5838226906 :EORB -0.357737232198 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.408988732 Ry :2S 001: 2S -1588.591583825 Ry :2PP001: 2P* -1531.324110670 Ry :2P 001: 2P -1249.835034356 Ry :3S 001: 3S -399.978081355 Ry :3PP001: 3P* -374.049404873 Ry :3P 001: 3P -309.187873211 Ry :3DD001: 3D* -268.320698884 Ry :3D 001: 3D -255.170664363 Ry :4S 001: 4S -100.908066214 Ry :4PP001: 4P* -89.244603613 Ry :4P 001: 4P -72.335172438 Ry :4DD001: 4D* -53.816876330 Ry :4D 001: 4D -50.709172265 Ry :5S 001: 5S -21.353674635 Ry :5PP001: 5P* -16.834568427 Ry :5P 001: 5P -12.834483956 Ry :4FF001: 4F* -26.380710946 Ry :4F 001: 4F -25.571168685 Ry :5DD001: 5D* -6.232517028 Ry :5D 001: 5D -5.637903188 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.253035750 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16657.782272 0.000000 34740273.989465 34756931.771737 :RTO002: 2 15.260009 0.000000 304.082081 319.342090 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8877658 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.4243760 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6844977 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99664 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8910709 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4243362 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6845929 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001675 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001442 :DIS : CHARGE DISTANCE ( 0.0001675 for atom 1 spin 1) 0.0001559 :BIG check (qbig,qrms,qtot) 0.558D-04 0.111D-03 0.156D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0007691 :DIRB : |BROYD|= 0.899D-03 |PRATT|= 0.389D-03 ANGLE= 26.0 DEGREES MSR1 MIXING SCHEME WITH 0.199 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8911086 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4243479 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6845435 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.03188235 ------- UO.scf0 -------- --------- :ITE026: 26. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55193E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95480E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6014030E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6014030E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5486296E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5486296E-02 :DEN : DENSITY INTEGRALS = -20854.08863123 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.93810 -3.93810 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.30626 -3.93810 -1.36816 v5,v5c,v5x -5.30626 -3.93810 -1.36816 :VZERY:v0,v0c,v0x -0.88342 0.00000 -0.88342 v5,v5c,v5x -0.88342 0.00000 -0.88342 :VZERX:v0,v0c,v0x -0.88342 0.00000 -0.88342 v5,v5c,v5x -0.88342 0.00000 -0.88342 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1385 E(BOTTOM)= -2.544 E(TOP)= -1.733 LOCAL ORBITAL :E1_0001: E( 1)= -0.1990 E(BOTTOM)= -1.050 E(TOP)= 0.652 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8050 E(BOTTOM)= 0.805 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7200 E(BOTTOM)= 0.720 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4320 E(BOTTOM)= -0.858 E(TOP)= -0.006 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1052090 -0.3945433 -0.2260115 -0.2260115 -0.2260115 :EIG00006: 0.6881460 0.6881460 0.6881460 1.0480806 1.0631216 :EIG00011: 1.1561888 1.1561888 1.1561888 1.2150958 1.2150958 :EIG00016: 1.2150958 1.2597089 1.2597089 1.2597089 1.3854712 :EIG00021: 1.3854712 1.9569548 2.9324815 2.9324815 2.9324815 :EIG00026: 3.0904091 3.0904091 3.0904091 3.2771963 3.3370871 :EIG00031: 3.3370871 3.5404536 3.5404536 3.5404536 4.0634062 :EIG00036: 4.0634062 4.0634062 4.2204737 4.2204737 4.5288431 :EIG00041: 4.5288431 4.5288431 4.5528662 4.6595343 4.6595343 :EIG00046: 4.6595343 4.8368254 4.8368254 4.8368254 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1052090 -2.1052090 -0.6186221 -0.6186221 -0.3945433 -0.3945433 -0.0539374 -0.0539374 -0.0539374 -0.0539374 0.6756100 0.6756100 0.6975075 0.6975075 0.6975075 0.6975075 1.0433653 1.0433653 1.0631216 1.0631216 1.1439633 1.1439633 1.1439633 1.1439633 1.1739645 1.1739645 1.2002532 1.2002532 1.2002532 1.2002532 1.2093523 1.2093523 1.2677858 1.2677858 1.2677858 1.2677858 1.2836962 1.2836962 1.3875686 1.3875686 1.3875686 1.3875686 1.9576117 1.9576117 2.9240476 2.9240476 2.9342678 2.9342678 2.9342678 2.9342678 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14210 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.375081 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0022 5.2426 0.7407 2.3790 0.0000 0.0000 0.0000 0.2238 0.5580 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9380 -2.0793 4.9184 -0.3212 0.0233 -0.3089 0.0100 -0.2642 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0642 0.6445 0.3242 0.7071 0.7174 0.8473 2.3690 1.0947 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.697661 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8938 4.6296 0.1377 0.0283 0.0000 0.0000 0.0000 0.0619 0.1150 0.0000 0.0000 0.0000 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: 1.8730 -0.3811 0.1870 -0.2443 0.0380 -0.3012 0.0113 -0.3623 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: 0.0208 0.7568 4.4426 0.6828 0.0997 0.9726 0.0169 0.9775 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.999998 :SUM : SUM OF EIGENVALUES = 1.514431646 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.05611063836 = 11.3073761336 sum_i Sigma_oo(i)*n(i)/2= 11.1857982616 *n/2= 11.9227777724 :EORB -0.357693468223 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.408970319 Ry :2S 001: 2S -1588.591567356 Ry :2PP001: 2P* -1531.324093640 Ry :2P 001: 2P -1249.835017863 Ry :3S 001: 3S -399.978069889 Ry :3PP001: 3P* -374.049392976 Ry :3P 001: 3P -309.187862178 Ry :3DD001: 3D* -268.320686780 Ry :3D 001: 3D -255.170652537 Ry :4S 001: 4S -100.908061906 Ry :4PP001: 4P* -89.244599215 Ry :4P 001: 4P -72.335169303 Ry :4DD001: 4D* -53.816873002 Ry :4D 001: 4D -50.709169301 Ry :5S 001: 5S -21.353678451 Ry :5PP001: 5P* -16.834572446 Ry :5P 001: 5P -12.834488492 Ry :4FF001: 4F* -26.380707571 Ry :4F 001: 4F -25.571165487 Ry :5DD001: 5D* -6.232521379 Ry :5D 001: 5D -5.637907468 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.252981009 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16668.644553 0.000000 34740273.930259 34756942.574812 :RTO002: 2 15.273275 0.000000 304.081907 319.355181 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9272348 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3717444 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6976613 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99664 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8911086 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4243479 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6845435 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0541210 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0096885 :DIS : CHARGE DISTANCE ( 0.0541210 for atom 1 spin 1) 0.0319047 :BIG check (qbig,qrms,qtot) 0.180D-01 0.275D-01 0.319D-01 :REDuction and QMX before broyd: 1.0414 1.0414 0.1656 :PLANE: INTERSTITAL DISTANCE 0.0275145 :DIRB : |BROYD|= 0.221D-03 |PRATT|= 0.698D-01 ANGLE= 121.2 DEGREES MSR1 MIXING SCHEME WITH 0.166 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8910849 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4243599 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6845551 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.03428861 ------- UO.scf0 -------- --------- :ITE027: 27. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55193E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95480E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6014231E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6014231E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5486460E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5486460E-02 :DEN : DENSITY INTEGRALS = -20854.08977044 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.93809 -3.93809 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.30625 -3.93809 -1.36816 v5,v5c,v5x -5.30625 -3.93809 -1.36816 :VZERY:v0,v0c,v0x -0.88342 0.00000 -0.88342 v5,v5c,v5x -0.88342 0.00000 -0.88342 :VZERX:v0,v0c,v0x -0.88342 0.00000 -0.88342 v5,v5c,v5x -0.88342 0.00000 -0.88342 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1385 E(BOTTOM)= -2.544 E(TOP)= -1.733 LOCAL ORBITAL :E1_0001: E( 1)= -0.1990 E(BOTTOM)= -1.050 E(TOP)= 0.652 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8050 E(BOTTOM)= 0.805 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7200 E(BOTTOM)= 0.720 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4320 E(BOTTOM)= -0.858 E(TOP)= -0.006 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1052032 -0.3945432 -0.2260077 -0.2260077 -0.2260077 :EIG00006: 0.6881465 0.6881465 0.6881465 1.0480848 1.0631209 :EIG00011: 1.1561889 1.1561889 1.1561889 1.2151035 1.2151035 :EIG00016: 1.2151035 1.2597156 1.2597156 1.2597156 1.3854725 :EIG00021: 1.3854725 1.9569566 2.9324817 2.9324817 2.9324817 :EIG00026: 3.0904101 3.0904101 3.0904101 3.2771955 3.3370872 :EIG00031: 3.3370872 3.5404549 3.5404549 3.5404549 4.0634075 :EIG00036: 4.0634075 4.0634075 4.2204761 4.2204761 4.5288437 :EIG00041: 4.5288437 4.5288437 4.5528666 4.6595347 4.6595347 :EIG00046: 4.6595347 4.8368250 4.8368250 4.8368250 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1052032 -2.1052032 -0.6186175 -0.6186175 -0.3945432 -0.3945432 -0.0539339 -0.0539339 -0.0539339 -0.0539339 0.6756104 0.6756104 0.6975081 0.6975081 0.6975081 0.6975081 1.0433697 1.0433697 1.0631209 1.0631209 1.1439635 1.1439635 1.1439635 1.1439635 1.1739645 1.1739645 1.2002607 1.2002607 1.2002607 1.2002607 1.2093598 1.2093598 1.2677927 1.2677927 1.2677927 1.2677927 1.2837029 1.2837029 1.3875699 1.3875699 1.3875699 1.3875699 1.9576135 1.9576135 2.9240478 2.9240478 2.9342679 2.9342679 2.9342679 2.9342679 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14210 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.375057 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0022 5.2426 0.7407 2.3790 0.0000 0.0000 0.0000 0.2238 0.5580 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9380 -2.0793 4.9184 -0.3212 0.0233 -0.3089 0.0100 -0.2642 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0642 0.6445 0.3242 0.7071 0.7174 0.8473 2.3689 1.0947 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.697674 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8938 4.6296 0.1377 0.0283 0.0000 0.0000 0.0000 0.0619 0.1150 0.0000 0.0000 0.0000 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: 1.8730 -0.3811 0.1870 -0.2443 0.0380 -0.3012 0.0113 -0.3623 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: 0.0208 0.7568 4.4426 0.6828 0.0997 0.9726 0.0169 0.9775 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.999998 :SUM : SUM OF EIGENVALUES = 1.514486989 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.05611063836 = 11.3073761336 sum_i Sigma_oo(i)*n(i)/2= 11.1857982616 *n/2= 11.9227777724 :EORB -0.357693468223 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.408955353 Ry :2S 001: 2S -1588.591552062 Ry :2PP001: 2P* -1531.324078422 Ry :2P 001: 2P -1249.835002574 Ry :3S 001: 3S -399.978054419 Ry :3PP001: 3P* -374.049377499 Ry :3P 001: 3P -309.187846749 Ry :3DD001: 3D* -268.320671295 Ry :3D 001: 3D -255.170637056 Ry :4S 001: 4S -100.908047279 Ry :4PP001: 4P* -89.244584583 Ry :4P 001: 4P -72.335154823 Ry :4DD001: 4D* -53.816858503 Ry :4D 001: 4D -50.709154844 Ry :5S 001: 5S -21.353665264 Ry :5PP001: 5P* -16.834559445 Ry :5P 001: 5P -12.834476050 Ry :4FF001: 4F* -26.380693014 Ry :4F 001: 4F -25.571150954 Ry :5DD001: 5D* -6.232509737 Ry :5D 001: 5D -5.637896069 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.252992556 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16668.609878 0.000000 34740273.921028 34756942.530906 :RTO002: 2 15.273273 0.000000 304.081936 319.355208 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9272461 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3717203 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6976740 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99664 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8910849 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4243599 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6845551 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0541619 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0096898 :DIS : CHARGE DISTANCE ( 0.0541619 for atom 1 spin 1) 0.0319259 :BIG check (qbig,qrms,qtot) 0.181D-01 0.275D-01 0.319D-01 :REDuction and QMX before broyd: 1.0414 1.0414 0.1656 :PLANE: INTERSTITAL DISTANCE 0.0275543 :DIRB : |BROYD|= 0.101D+00 |PRATT|= 0.698D-01 ANGLE= 29.1 DEGREES MSR1 MIXING SCHEME WITH 0.166 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9016043 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4153396 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6830561 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.03428314 ------- UO.scf0 -------- --------- :ITE028: 28. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55305E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95620E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5949527E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5949527E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5486198E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5486198E-02 :DEN : DENSITY INTEGRALS = -20852.90057237 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.94730 -3.94730 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.31485 -3.94730 -1.36755 v5,v5c,v5x -5.31485 -3.94730 -1.36755 :VZERY:v0,v0c,v0x -0.88407 0.00000 -0.88407 v5,v5c,v5x -0.88407 0.00000 -0.88407 :VZERX:v0,v0c,v0x -0.88407 0.00000 -0.88407 v5,v5c,v5x -0.88407 0.00000 -0.88407 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1435 E(BOTTOM)= -2.548 E(TOP)= -1.739 LOCAL ORBITAL :E1_0001: E( 1)= -0.2040 E(BOTTOM)= -1.054 E(TOP)= 0.646 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8000 E(BOTTOM)= 0.800 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7200 E(BOTTOM)= 0.720 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4320 E(BOTTOM)= -0.858 E(TOP)= -0.006 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1102813 -0.3941703 -0.2293982 -0.2293982 -0.2293982 :EIG00006: 0.6879671 0.6879671 0.6879671 1.0438638 1.0634907 :EIG00011: 1.1559300 1.1559300 1.1559300 1.2086008 1.2086008 :EIG00016: 1.2086008 1.2539178 1.2539178 1.2539178 1.3845628 :EIG00021: 1.3845628 1.9553246 2.9325378 2.9325378 2.9325378 :EIG00026: 3.0895540 3.0895540 3.0895540 3.2778456 3.3369961 :EIG00031: 3.3369961 3.5392935 3.5392935 3.5392935 4.0633455 :EIG00036: 4.0633455 4.0633455 4.2193274 4.2193274 4.5284938 :EIG00041: 4.5284938 4.5284938 4.5521949 4.6589779 4.6589779 :EIG00046: 4.6589779 4.8372950 4.8372950 4.8372950 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1102813 -2.1102813 -0.6226578 -0.6226578 -0.3941703 -0.3941703 -0.0569866 -0.0569866 -0.0569866 -0.0569866 0.6755765 0.6755765 0.6972082 0.6972082 0.6972082 0.6972082 1.0390258 1.0390258 1.0634907 1.0634907 1.1436572 1.1436572 1.1436572 1.1436572 1.1737543 1.1737543 1.1939249 1.1939249 1.1939249 1.1939249 1.2029629 1.2029629 1.2618482 1.2618482 1.2618482 1.2618482 1.2779266 1.2779266 1.3866792 1.3866792 1.3866792 1.3866792 1.9559730 1.9559730 2.9240332 2.9240332 2.9343440 2.9343440 2.9343440 2.9343440 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.13797 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.406514 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0018 5.2451 0.7326 2.4165 0.0000 0.0000 0.0000 0.2242 0.5486 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9383 -2.0845 4.9235 -0.3242 0.0232 -0.3098 0.0100 -0.2652 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0634 0.6393 0.3216 0.7066 0.7094 0.8438 2.4065 1.0897 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.688749 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8929 4.6234 0.1360 0.0280 0.0000 0.0000 0.0000 0.0618 0.1130 0.0000 0.0000 0.0000 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: 1.8729 -0.3807 0.1854 -0.2472 0.0379 -0.3040 0.0113 -0.3650 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: 0.0201 0.7459 4.4380 0.6822 0.0982 0.9698 0.0167 0.9746 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.999992 :SUM : SUM OF EIGENVALUES = 1.472447726 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.05611063836 = 11.3073761336 sum_i Sigma_oo(i)*n(i)/2= 11.1857982616 *n/2= 11.9227777724 :EORB -0.357693468223 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.427271862 Ry :2S 001: 2S -1588.609633158 Ry :2PP001: 2P* -1531.342217381 Ry :2P 001: 2P -1249.853084332 Ry :3S 001: 3S -399.995310087 Ry :3PP001: 3P* -374.066734701 Ry :3P 001: 3P -309.204965279 Ry :3DD001: 3D* -268.338064742 Ry :3D 001: 3D -255.187968360 Ry :4S 001: 4S -100.922862870 Ry :4PP001: 4P* -89.259426254 Ry :4P 001: 4P -72.349581320 Ry :4DD001: 4D* -53.831345846 Ry :4D 001: 4D -50.723526129 Ry :5S 001: 5S -21.365582687 Ry :5PP001: 5P* -16.846265127 Ry :5P 001: 5P -12.845556776 Ry :4FF001: 4F* -26.395267948 Ry :4F 001: 4F -25.585665054 Ry :5DD001: 5D* -6.242794487 Ry :5D 001: 5D -5.647941376 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.251706228 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16679.828233 0.000000 34740294.857861 34756974.686095 :RTO002: 2 15.264423 0.000000 304.077238 319.341661 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9047077 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.4031961 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6887489 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99665 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9016043 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4153396 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6830561 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0119218 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0049806 :DIS : CHARGE DISTANCE ( 0.0119218 for atom 1 spin 1) 0.0084512 :BIG check (qbig,qrms,qtot) 0.397D-02 0.646D-02 0.845D-02 :REDuction and QMX before broyd: 1.0015 1.0015 0.1916 :PLANE: INTERSTITAL DISTANCE 0.0163757 :DIRB : |BROYD|= 0.240D-01 |PRATT|= 0.208D-01 ANGLE= 29.9 DEGREES MSR1 MIXING SCHEME WITH 0.179 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9036419 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4131593 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6831988 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.03495326 ------- UO.scf0 -------- --------- :ITE029: 29. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55313E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95648E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5936093E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5936093E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5477207E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5477207E-02 :DEN : DENSITY INTEGRALS = -20852.84637440 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.94855 -3.94855 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.31596 -3.94855 -1.36741 v5,v5c,v5x -5.31596 -3.94855 -1.36741 :VZERY:v0,v0c,v0x -0.88418 0.00000 -0.88418 v5,v5c,v5x -0.88418 0.00000 -0.88418 :VZERX:v0,v0c,v0x -0.88418 0.00000 -0.88418 v5,v5c,v5x -0.88418 0.00000 -0.88418 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1445 E(BOTTOM)= -2.549 E(TOP)= -1.740 LOCAL ORBITAL :E1_0001: E( 1)= -0.2040 E(BOTTOM)= -1.054 E(TOP)= 0.646 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8000 E(BOTTOM)= 0.800 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7200 E(BOTTOM)= 0.720 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4320 E(BOTTOM)= -0.858 E(TOP)= -0.006 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1111593 -0.3936679 -0.2300067 -0.2300067 -0.2300067 :EIG00006: 0.6883024 0.6883024 0.6883024 1.0431205 1.0636023 :EIG00011: 1.1558479 1.1558479 1.1558479 1.2075365 1.2075365 :EIG00016: 1.2075365 1.2531151 1.2531151 1.2531151 1.3844163 :EIG00021: 1.3844163 1.9549946 2.9326412 2.9326412 2.9326412 :EIG00026: 3.0894325 3.0894325 3.0894325 3.2780114 3.3369485 :EIG00031: 3.3369485 3.5392197 3.5392197 3.5392197 4.0632669 :EIG00036: 4.0632669 4.0632669 4.2192728 4.2192728 4.5283961 :EIG00041: 4.5283961 4.5283961 4.5521684 4.6588242 4.6588242 :EIG00046: 4.6588242 4.8374178 4.8374178 4.8374178 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1111593 -2.1111593 -0.6233804 -0.6233804 -0.3936679 -0.3936679 -0.0575322 -0.0575322 -0.0575322 -0.0575322 0.6759476 0.6759476 0.6975125 0.6975125 0.6975125 0.6975125 1.0382641 1.0382641 1.0636023 1.0636023 1.1435666 1.1435666 1.1435666 1.1435666 1.1736819 1.1736819 1.1929341 1.1929341 1.1929341 1.1929341 1.2019141 1.2019141 1.2609803 1.2609803 1.2609803 1.2609803 1.2771196 1.2771196 1.3865357 1.3865357 1.3865357 1.3865357 1.9556417 1.9556417 2.9240940 2.9240940 2.9344603 2.9344603 2.9344603 2.9344603 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.13729 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.412145 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0018 5.2456 0.7316 2.4226 0.0000 0.0000 0.0000 0.2244 0.5472 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9384 -2.0854 4.9245 -0.3248 0.0232 -0.3096 0.0100 -0.2650 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0634 0.6390 0.3211 0.7069 0.7084 0.8432 2.4126 1.0888 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.685928 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8928 4.6211 0.1358 0.0280 0.0000 0.0000 0.0000 0.0617 0.1127 0.0000 0.0000 0.0000 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: 1.8728 -0.3802 0.1850 -0.2477 0.0378 -0.3045 0.0113 -0.3655 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: 0.0200 0.7448 4.4361 0.6825 0.0979 0.9693 0.0167 0.9741 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.999993 :SUM : SUM OF EIGENVALUES = 1.468121972 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.05611063836 = 11.3073761336 sum_i Sigma_oo(i)*n(i)/2= 11.1857982616 *n/2= 11.9227777724 :EORB -0.357693468223 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.426649606 Ry :2S 001: 2S -1588.609306948 Ry :2PP001: 2P* -1531.341816005 Ry :2P 001: 2P -1249.852754359 Ry :3S 001: 3S -399.995520759 Ry :3PP001: 3P* -374.066900599 Ry :3P 001: 3P -309.205215401 Ry :3DD001: 3D* -268.338213765 Ry :3D 001: 3D -255.188145174 Ry :4S 001: 4S -100.923662964 Ry :4PP001: 4P* -89.260218284 Ry :4P 001: 4P -72.350467226 Ry :4DD001: 4D* -53.832218086 Ry :4D 001: 4D -50.724425814 Ry :5S 001: 5S -21.366977292 Ry :5PP001: 5P* -16.847668311 Ry :5P 001: 5P -12.846981758 Ry :4FF001: 4F* -26.396147570 Ry :4F 001: 4F -25.586558081 Ry :5DD001: 5D* -6.244192525 Ry :5D 001: 5D -5.649330097 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.250393289 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16681.968380 0.000000 34740289.755035 34756971.723415 :RTO002: 2 15.260685 0.000000 304.075944 319.336628 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9018983 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.4088297 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6859281 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99666 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9036419 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4131593 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6831988 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0062673 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0032587 :DIS : CHARGE DISTANCE ( 0.0062673 for atom 1 spin 1) 0.0047630 :BIG check (qbig,qrms,qtot) 0.209D-02 0.353D-02 0.476D-02 :REDuction and QMX before broyd: 1.0003 1.0003 0.1953 :PLANE: INTERSTITAL DISTANCE 0.0170014 :DIRB : |BROYD|= 0.201D-01 |PRATT|= 0.140D-01 ANGLE= 16.4 DEGREES MSR1 MIXING SCHEME WITH 0.187 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9035666 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4124310 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6840023 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.03510307 ------- UO.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55293E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95654E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5945618E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5945618E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5460390E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5460390E-02 :DEN : DENSITY INTEGRALS = -20852.95308960 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.94761 -3.94761 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.31512 -3.94761 -1.36751 v5,v5c,v5x -5.31512 -3.94761 -1.36751 :VZERY:v0,v0c,v0x -0.88415 0.00000 -0.88415 v5,v5c,v5x -0.88415 0.00000 -0.88415 :VZERX:v0,v0c,v0x -0.88415 0.00000 -0.88415 v5,v5c,v5x -0.88415 0.00000 -0.88415 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1445 E(BOTTOM)= -2.549 E(TOP)= -1.740 LOCAL ORBITAL :E1_0001: E( 1)= -0.2040 E(BOTTOM)= -1.054 E(TOP)= 0.646 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8000 E(BOTTOM)= 0.800 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7200 E(BOTTOM)= 0.720 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4320 E(BOTTOM)= -0.858 E(TOP)= -0.006 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1111831 -0.3934502 -0.2300609 -0.2300609 -0.2300609 :EIG00006: 0.6884738 0.6884738 0.6884738 1.0430639 1.0635212 :EIG00011: 1.1557453 1.1557453 1.1557453 1.2075697 1.2075697 :EIG00016: 1.2075697 1.2532685 1.2532685 1.2532685 1.3843939 :EIG00021: 1.3843939 1.9548950 2.9326311 2.9326311 2.9326311 :EIG00026: 3.0894035 3.0894035 3.0894035 3.2779555 3.3368534 :EIG00031: 3.3368534 3.5392263 3.5392263 3.5392263 4.0632782 :EIG00036: 4.0632782 4.0632782 4.2193753 4.2193753 4.5283250 :EIG00041: 4.5283250 4.5283250 4.5521643 4.6586885 4.6586885 :EIG00046: 4.6586885 4.8373912 4.8373912 4.8373912 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1111831 -2.1111831 -0.6234314 -0.6234314 -0.3934502 -0.3934502 -0.0575843 -0.0575843 -0.0575843 -0.0575843 0.6761262 0.6761262 0.6976770 0.6976770 0.6976770 0.6976770 1.0382122 1.0382122 1.0635212 1.0635212 1.1434643 1.1434643 1.1434643 1.1434643 1.1735801 1.1735801 1.1930074 1.1930074 1.1930074 1.1930074 1.2019438 1.2019438 1.2610970 1.2610970 1.2610970 1.2610970 1.2772654 1.2772654 1.3865126 1.3865126 1.3865126 1.3865126 1.9555422 1.9555422 2.9240673 2.9240673 2.9344554 2.9344554 2.9344554 2.9344554 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.13730 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.411893 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0018 5.2457 0.7320 2.4220 0.0000 0.0000 0.0000 0.2245 0.5475 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9384 -2.0854 4.9246 -0.3248 0.0232 -0.3095 0.0100 -0.2648 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0634 0.6391 0.3211 0.7070 0.7088 0.8433 2.4120 1.0889 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.685287 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8927 4.6205 0.1358 0.0280 0.0000 0.0000 0.0000 0.0617 0.1127 0.0000 0.0000 0.0000 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: 1.8727 -0.3800 0.1849 -0.2478 0.0378 -0.3046 0.0113 -0.3655 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: 0.0200 0.7450 4.4356 0.6826 0.0979 0.9693 0.0167 0.9740 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.999993 :SUM : SUM OF EIGENVALUES = 1.469050928 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.05611063836 = 11.3073761336 sum_i Sigma_oo(i)*n(i)/2= 11.1857982616 *n/2= 11.9227777724 :EORB -0.357693468223 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.423987246 Ry :2S 001: 2S -1588.606891204 Ry :2PP001: 2P* -1531.339338821 Ry :2P 001: 2P -1249.850335646 Ry :3S 001: 3S -399.993568210 Ry :3PP001: 3P* -374.064906387 Ry :3P 001: 3P -309.203303463 Ry :3DD001: 3D* -268.336204818 Ry :3D 001: 3D -255.186161854 Ry :4S 001: 4S -100.922351834 Ry :4PP001: 4P* -89.258899172 Ry :4P 001: 4P -72.349253848 Ry :4DD001: 4D* -53.830990370 Ry :4D 001: 4D -50.723228871 Ry :5S 001: 5S -21.366414414 Ry :5PP001: 5P* -16.847139774 Ry :5P 001: 5P -12.846552559 Ry :4FF001: 4F* -26.394919662 Ry :4F 001: 4F -25.585345609 Ry :5DD001: 5D* -6.243854851 Ry :5D 001: 5D -5.649019100 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.250819983 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16681.617599 0.000000 34740283.797548 34756965.415147 :RTO002: 2 15.260194 0.000000 304.078372 319.338565 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9027921 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.4085761 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6852869 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99666 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9035666 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4124310 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6840023 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0045489 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018865 :DIS : CHARGE DISTANCE ( 0.0045489 for atom 1 spin 1) 0.0032177 :BIG check (qbig,qrms,qtot) 0.152D-02 0.246D-02 0.322D-02 :REDuction and QMX before broyd: 1.0001 1.0001 0.1968 :PLANE: INTERSTITAL DISTANCE 0.0116418 :DIRB : |BROYD|= 0.366D-01 |PRATT|= 0.100D-01 ANGLE= 16.0 DEGREES MSR1 MIXING SCHEME WITH 0.192 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9045257 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4105109 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6849634 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.03509024 ------- UO.scf0 -------- --------- :ITE031: 31. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55265E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95672E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5958589E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5958589E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5423118E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5423118E-02 :DEN : DENSITY INTEGRALS = -20853.05776482 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.94663 -3.94663 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.31423 -3.94663 -1.36760 v5,v5c,v5x -5.31423 -3.94663 -1.36760 :VZERY:v0,v0c,v0x -0.88417 0.00000 -0.88417 v5,v5c,v5x -0.88417 0.00000 -0.88417 :VZERX:v0,v0c,v0x -0.88417 0.00000 -0.88417 v5,v5c,v5x -0.88417 0.00000 -0.88417 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1450 E(BOTTOM)= -2.549 E(TOP)= -1.741 LOCAL ORBITAL :E1_0001: E( 1)= -0.2040 E(BOTTOM)= -1.054 E(TOP)= 0.646 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8000 E(BOTTOM)= 0.800 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7200 E(BOTTOM)= 0.720 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4310 E(BOTTOM)= -0.856 E(TOP)= -0.006 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1115573 -0.3932875 -0.2303776 -0.2303776 -0.2303776 :EIG00006: 0.6885609 0.6885609 0.6885609 1.0426904 1.0633523 :EIG00011: 1.1555446 1.1555446 1.1555446 1.2071899 1.2071899 :EIG00016: 1.2071899 1.2531082 1.2531082 1.2531082 1.3842825 :EIG00021: 1.3842825 1.9545919 2.9324968 2.9324968 2.9324968 :EIG00026: 3.0892687 3.0892687 3.0892687 3.2778463 3.3366702 :EIG00031: 3.3366702 3.5390842 3.5390842 3.5390842 4.0632098 :EIG00036: 4.0632098 4.0632098 4.2193955 4.2193955 4.5281716 :EIG00041: 4.5281716 4.5281716 4.5520610 4.6584110 4.6584110 :EIG00046: 4.6584110 4.8373286 4.8373286 4.8373286 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1115573 -2.1115573 -0.6237829 -0.6237829 -0.3932875 -0.3932875 -0.0578780 -0.0578780 -0.0578779 -0.0578779 0.6762296 0.6762296 0.6977498 0.6977498 0.6977498 0.6977498 1.0378380 1.0378380 1.0633523 1.0633523 1.1432613 1.1432613 1.1432613 1.1432613 1.1733836 1.1733836 1.1926946 1.1926946 1.1926946 1.1926946 1.2015654 1.2015654 1.2608743 1.2608743 1.2608743 1.2608743 1.2770981 1.2770981 1.3864010 1.3864010 1.3864010 1.3864010 1.9552389 1.9552389 2.9239192 2.9239192 2.9343256 2.9343256 2.9343256 2.9343256 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.13703 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.412922 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0018 5.2458 0.7320 2.4229 0.0000 0.0000 0.0000 0.2246 0.5473 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9384 -2.0858 4.9249 -0.3251 0.0232 -0.3095 0.0100 -0.2647 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0634 0.6390 0.3209 0.7070 0.7088 0.8431 2.4128 1.0886 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.684368 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8927 4.6197 0.1357 0.0280 0.0000 0.0000 0.0000 0.0617 0.1126 0.0000 0.0000 0.0000 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: 1.8727 -0.3798 0.1847 -0.2481 0.0378 -0.3049 0.0113 -0.3658 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: 0.0200 0.7448 4.4349 0.6827 0.0979 0.9691 0.0167 0.9738 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.999994 :SUM : SUM OF EIGENVALUES = 1.466228225 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.05611063836 = 11.3073761336 sum_i Sigma_oo(i)*n(i)/2= 11.1857982616 *n/2= 11.9227777724 :EORB -0.357693468223 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.420530751 Ry :2S 001: 2S -1588.603864207 Ry :2PP001: 2P* -1531.336205089 Ry :2P 001: 2P -1249.847303269 Ry :3S 001: 3S -399.991308865 Ry :3PP001: 3P* -374.062580196 Ry :3P 001: 3P -309.201105979 Ry :3DD001: 3D* -268.333855298 Ry :3D 001: 3D -255.183853416 Ry :4S 001: 4S -100.921046186 Ry :4PP001: 4P* -89.257581307 Ry :4P 001: 4P -72.348092018 Ry :4DD001: 4D* -53.829807939 Ry :4D 001: 4D -50.722092253 Ry :5S 001: 5S -21.366223472 Ry :5PP001: 5P* -16.846994341 Ry :5P 001: 5P -12.846538077 Ry :4FF001: 4F* -26.393744545 Ry :4F 001: 4F -25.584193289 Ry :5DD001: 5D* -6.243946152 Ry :5D 001: 5D -5.649140731 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.252050037 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16681.723656 0.000000 34740274.741313 34756956.464969 :RTO002: 2 15.260379 0.000000 304.082615 319.342993 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9026821 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.4096050 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6843681 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99666 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9045257 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4105109 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6849634 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012432 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005104 :DIS : CHARGE DISTANCE ( 0.0012432 for atom 1 spin 1) 0.0008768 :BIG check (qbig,qrms,qtot) 0.414D-03 0.672D-03 0.877D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0039924 :DIRB : |BROYD|= 0.501D-02 |PRATT|= 0.266D-02 ANGLE= 19.0 DEGREES MSR1 MIXING SCHEME WITH 0.196 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9049985 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4101658 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6848357 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.03512588 ------- UO.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55265E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95674E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5959196E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5959196E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5416660E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5416660E-02 :DEN : DENSITY INTEGRALS = -20853.03987615 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.94675 -3.94675 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.31433 -3.94675 -1.36758 v5,v5c,v5x -5.31433 -3.94675 -1.36758 :VZERY:v0,v0c,v0x -0.88419 0.00000 -0.88419 v5,v5c,v5x -0.88419 0.00000 -0.88419 :VZERX:v0,v0c,v0x -0.88419 0.00000 -0.88419 v5,v5c,v5x -0.88419 0.00000 -0.88419 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1450 E(BOTTOM)= -2.549 E(TOP)= -1.741 LOCAL ORBITAL :E1_0001: E( 1)= -0.2040 E(BOTTOM)= -1.054 E(TOP)= 0.646 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8000 E(BOTTOM)= 0.800 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7200 E(BOTTOM)= 0.720 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4320 E(BOTTOM)= -0.858 E(TOP)= -0.006 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1116913 -0.3933764 -0.2304719 -0.2304719 -0.2304719 :EIG00006: 0.6884737 0.6884737 0.6884737 1.0425714 1.0633225 :EIG00011: 1.1555206 1.1555206 1.1555206 1.2070215 1.2070215 :EIG00016: 1.2070215 1.2529545 1.2529545 1.2529545 1.3842493 :EIG00021: 1.3842493 1.9545230 2.9324355 2.9324355 2.9324355 :EIG00026: 3.0892252 3.0892252 3.0892252 3.2778319 3.3366478 :EIG00031: 3.3366478 3.5390142 3.5390142 3.5390142 4.0631700 :EIG00036: 4.0631700 4.0631700 4.2193331 4.2193331 4.5281499 :EIG00041: 4.5281499 4.5281499 4.5520336 4.6583747 4.6583747 :EIG00046: 4.6583747 4.8373096 4.8373096 4.8373096 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1116913 -2.1116913 -0.6238925 -0.6238925 -0.3933764 -0.3933764 -0.0579648 -0.0579648 -0.0579648 -0.0579648 0.6761440 0.6761440 0.6976614 0.6976614 0.6976614 0.6976614 1.0377162 1.0377162 1.0633225 1.0633225 1.1432363 1.1432363 1.1432363 1.1432363 1.1733607 1.1733607 1.1925286 1.1925286 1.1925286 1.1925286 1.2013992 1.2013992 1.2607177 1.2607177 1.2607177 1.2607177 1.2769464 1.2769464 1.3863682 1.3863682 1.3863682 1.3863682 1.9551698 1.9551698 2.9238638 2.9238638 2.9342625 2.9342625 2.9342625 2.9342625 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.13692 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.413425 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0018 5.2458 0.7318 2.4236 0.0000 0.0000 0.0000 0.2246 0.5471 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9384 -2.0859 4.9250 -0.3252 0.0232 -0.3096 0.0100 -0.2648 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0634 0.6392 0.3208 0.7070 0.7085 0.8429 2.4135 1.0884 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.684440 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8927 4.6198 0.1357 0.0280 0.0000 0.0000 0.0000 0.0617 0.1126 0.0000 0.0000 0.0000 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: 1.8727 -0.3799 0.1847 -0.2482 0.0378 -0.3049 0.0113 -0.3659 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: 0.0200 0.7447 4.4351 0.6826 0.0978 0.9690 0.0167 0.9737 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.999994 :SUM : SUM OF EIGENVALUES = 1.464367378 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.05611063836 = 11.3073761336 sum_i Sigma_oo(i)*n(i)/2= 11.1857982616 *n/2= 11.9227777724 :EORB -0.357693468223 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.420621093 Ry :2S 001: 2S -1588.603992894 Ry :2PP001: 2P* -1531.336324243 Ry :2P 001: 2P -1249.847431375 Ry :3S 001: 3S -399.991493304 Ry :3PP001: 3P* -374.062760605 Ry :3P 001: 3P -309.201292831 Ry :3DD001: 3D* -268.334034361 Ry :3D 001: 3D -255.184034937 Ry :4S 001: 4S -100.921257094 Ry :4PP001: 4P* -89.257791715 Ry :4P 001: 4P -72.348305944 Ry :4DD001: 4D* -53.830021614 Ry :4D 001: 4D -50.722307136 Ry :5S 001: 5S -21.366463815 Ry :5PP001: 5P* -16.847233447 Ry :5P 001: 5P -12.846773403 Ry :4FF001: 4F* -26.393961743 Ry :4F 001: 4F -25.584411023 Ry :5DD001: 5D* -6.244171699 Ry :5D 001: 5D -5.649363241 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.252329118 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16681.997525 0.000000 34740274.415682 34756956.413207 :RTO002: 2 15.260885 0.000000 304.082828 319.343713 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9021077 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.4101079 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6844400 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99666 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9049985 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4101658 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6848357 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006463 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003551 :DIS : CHARGE DISTANCE ( 0.0006463 for atom 1 spin 1) 0.0005007 :BIG check (qbig,qrms,qtot) 0.215D-03 0.369D-03 0.501D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0029008 :DIRB : |BROYD|= 0.289D-02 |PRATT|= 0.137D-02 ANGLE= 26.9 DEGREES MSR1 MIXING SCHEME WITH 0.198 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9052139 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4100257 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6847604 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.03515233 ------- UO.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55264E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95673E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5960526E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5960526E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5412453E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5412453E-02 :DEN : DENSITY INTEGRALS = -20853.03234136 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.94674 -3.94674 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.31431 -3.94674 -1.36756 v5,v5c,v5x -5.31431 -3.94674 -1.36756 :VZERY:v0,v0c,v0x -0.88420 0.00000 -0.88420 v5,v5c,v5x -0.88420 0.00000 -0.88420 :VZERX:v0,v0c,v0x -0.88420 0.00000 -0.88420 v5,v5c,v5x -0.88420 0.00000 -0.88420 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1450 E(BOTTOM)= -2.549 E(TOP)= -1.741 LOCAL ORBITAL :E1_0001: E( 1)= -0.2040 E(BOTTOM)= -1.054 E(TOP)= 0.646 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8000 E(BOTTOM)= 0.800 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7200 E(BOTTOM)= 0.720 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4320 E(BOTTOM)= -0.858 E(TOP)= -0.006 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1117446 -0.3934229 -0.2305108 -0.2305108 -0.2305108 :EIG00006: 0.6884297 0.6884297 0.6884297 1.0425203 1.0633007 :EIG00011: 1.1555044 1.1555044 1.1555044 1.2069546 1.2069546 :EIG00016: 1.2069546 1.2528953 1.2528953 1.2528953 1.3842321 :EIG00021: 1.3842321 1.9544860 2.9324000 2.9324000 2.9324000 :EIG00026: 3.0892007 3.0892007 3.0892007 3.2778161 3.3366306 :EIG00031: 3.3366306 3.5389791 3.5389791 3.5389791 4.0631461 :EIG00036: 4.0631461 4.0631461 4.2193002 4.2193002 4.5281370 :EIG00041: 4.5281370 4.5281370 4.5520139 4.6583525 4.6583525 :EIG00046: 4.6583525 4.8372930 4.8372930 4.8372930 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1117446 -2.1117446 -0.6239368 -0.6239368 -0.3934229 -0.3934229 -0.0580010 -0.0580010 -0.0580009 -0.0580009 0.6761004 0.6761004 0.6976173 0.6976173 0.6976173 0.6976173 1.0376642 1.0376642 1.0633007 1.0633007 1.1432197 1.1432197 1.1432197 1.1432197 1.1733448 1.1733448 1.1924632 1.1924632 1.1924632 1.1924632 1.2013332 1.2013332 1.2606568 1.2606568 1.2606568 1.2606568 1.2768880 1.2768880 1.3863510 1.3863510 1.3863510 1.3863510 1.9551327 1.9551327 2.9238311 2.9238311 2.9342261 2.9342261 2.9342261 2.9342261 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.13687 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.413570 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0018 5.2458 0.7317 2.4238 0.0000 0.0000 0.0000 0.2246 0.5470 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9384 -2.0860 4.9250 -0.3252 0.0232 -0.3096 0.0100 -0.2648 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0634 0.6388 0.3208 0.7069 0.7085 0.8429 2.4137 1.0884 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.684497 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8927 4.6199 0.1357 0.0280 0.0000 0.0000 0.0000 0.0617 0.1126 0.0000 0.0000 0.0000 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: 1.8727 -0.3799 0.1847 -0.2482 0.0378 -0.3050 0.0113 -0.3659 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: 0.0200 0.7446 4.4352 0.6826 0.0978 0.9689 0.0167 0.9737 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.999994 :SUM : SUM OF EIGENVALUES = 1.463527829 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.05611063836 = 11.3073761336 sum_i Sigma_oo(i)*n(i)/2= 11.1857982616 *n/2= 11.9227777724 :EORB -0.357693468223 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.420665254 Ry :2S 001: 2S -1588.604054143 Ry :2PP001: 2P* -1531.336381249 Ry :2P 001: 2P -1249.847492332 Ry :3S 001: 3S -399.991577376 Ry :3PP001: 3P* -374.062843135 Ry :3P 001: 3P -309.201377552 Ry :3DD001: 3D* -268.334116403 Ry :3D 001: 3D -255.184117902 Ry :4S 001: 4S -100.921344549 Ry :4PP001: 4P* -89.257879040 Ry :4P 001: 4P -72.348393268 Ry :4DD001: 4D* -53.830109119 Ry :4D 001: 4D -50.722394763 Ry :5S 001: 5S -21.366557251 Ry :5PP001: 5P* -16.847326149 Ry :5P 001: 5P -12.846864002 Ry :4FF001: 4F* -26.394051356 Ry :4F 001: 4F -25.584500670 Ry :5DD001: 5D* -6.244258129 Ry :5D 001: 5D -5.649448404 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.252436389 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16682.074922 0.000000 34740274.320189 34756956.395111 :RTO002: 2 15.261078 0.000000 304.082845 319.343924 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9019054 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.4102535 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6844970 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99666 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9052139 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4100257 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6847604 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005489 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003431 :DIS : CHARGE DISTANCE ( 0.0005489 for atom 1 spin 1) 0.0004460 :BIG check (qbig,qrms,qtot) 0.183D-03 0.324D-03 0.446D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0020284 :DIRB : |BROYD|= 0.970D-03 |PRATT|= 0.101D-02 ANGLE= 21.4 DEGREES MSR1 MIXING SCHEME WITH 0.199 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9052453 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4100306 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6847241 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.03515920 ------- UO.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55263E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95672E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5961276E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5961276E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5411201E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5411201E-02 :DEN : DENSITY INTEGRALS = -20853.03112430 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.94671 -3.94671 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.31427 -3.94671 -1.36755 v5,v5c,v5x -5.31427 -3.94671 -1.36755 :VZERY:v0,v0c,v0x -0.88420 0.00000 -0.88420 v5,v5c,v5x -0.88420 0.00000 -0.88420 :VZERX:v0,v0c,v0x -0.88420 0.00000 -0.88420 v5,v5c,v5x -0.88420 0.00000 -0.88420 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1450 E(BOTTOM)= -2.549 E(TOP)= -1.741 LOCAL ORBITAL :E1_0001: E( 1)= -0.2040 E(BOTTOM)= -1.054 E(TOP)= 0.646 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8000 E(BOTTOM)= 0.800 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7200 E(BOTTOM)= 0.720 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4320 E(BOTTOM)= -0.858 E(TOP)= -0.006 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1117448 -0.3934303 -0.2305116 -0.2305116 -0.2305116 :EIG00006: 0.6884238 0.6884238 0.6884238 1.0425175 1.0632943 :EIG00011: 1.1554999 1.1554999 1.1554999 1.2069540 1.2069540 :EIG00016: 1.2069540 1.2528959 1.2528959 1.2528959 1.3842286 :EIG00021: 1.3842286 1.9544790 2.9323926 2.9323926 2.9323926 :EIG00026: 3.0891948 3.0891948 3.0891948 3.2778104 3.3366246 :EIG00031: 3.3366246 3.5389742 3.5389742 3.5389742 4.0631391 :EIG00036: 4.0631391 4.0631391 4.2192923 4.2192923 4.5281339 :EIG00041: 4.5281339 4.5281339 4.5520117 4.6583473 4.6583473 :EIG00046: 4.6583473 4.8372860 4.8372860 4.8372860 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1117448 -2.1117448 -0.6239373 -0.6239373 -0.3934303 -0.3934303 -0.0580020 -0.0580020 -0.0580020 -0.0580020 0.6760943 0.6760943 0.6976115 0.6976115 0.6976115 0.6976115 1.0376615 1.0376615 1.0632943 1.0632943 1.1432154 1.1432154 1.1432154 1.1432154 1.1733403 1.1733403 1.1924629 1.1924629 1.1924629 1.1924629 1.2013325 1.2013325 1.2606570 1.2606570 1.2606570 1.2606570 1.2768886 1.2768886 1.3863475 1.3863475 1.3863475 1.3863475 1.9551257 1.9551257 2.9238239 2.9238239 2.9342187 2.9342187 2.9342187 2.9342187 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14559 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.367773 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0031 5.2464 0.7551 2.3526 0.0000 0.0000 0.0000 0.2251 0.5727 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9384 -2.0860 4.9250 -0.3252 0.0232 -0.3096 0.0100 -0.2648 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0647 0.6467 0.3213 0.7071 0.7318 0.8479 2.3426 1.0894 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.700170 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8938 4.6323 0.1378 0.0281 0.0000 0.0000 0.0000 0.0616 0.1155 0.0000 0.0000 0.0000 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: 1.8727 -0.3799 0.1847 -0.2482 0.0378 -0.3050 0.0113 -0.3659 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: 0.0211 0.7575 4.4476 0.6839 0.0999 0.9690 0.0168 0.9723 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.467526987 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.23729297711 = 11.4483964076 sum_i Sigma_oo(i)*n(i)/2= 11.4146713729 *n/2= 12.2384911261 :EORB -0.367581316311 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.420694543 Ry :2S 001: 2S -1588.604082882 Ry :2PP001: 2P* -1531.336410112 Ry :2P 001: 2P -1249.847521043 Ry :3S 001: 3S -399.991603043 Ry :3PP001: 3P* -374.062869177 Ry :3P 001: 3P -309.201402649 Ry :3DD001: 3D* -268.334142588 Ry :3D 001: 3D -255.184143843 Ry :4S 001: 4S -100.921359369 Ry :4PP001: 4P* -89.257893978 Ry :4P 001: 4P -72.348406229 Ry :4DD001: 4D* -53.830122421 Ry :4D 001: 4D -50.722407530 Ry :5S 001: 5S -21.366561491 Ry :5PP001: 5P* -16.847329888 Ry :5P 001: 5P -12.846866375 Ry :4FF001: 4F* -26.394065243 Ry :4F 001: 4F -25.584514289 Ry :5DD001: 5D* -6.244259398 Ry :5D 001: 5D -5.649449369 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.252398795 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16694.250129 0.000000 34740274.396265 34756968.646394 :RTO002: 2 15.274758 0.000000 304.082709 319.357467 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9320364 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3644561 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.7001696 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99666 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9052453 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4100306 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6847241 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0461458 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0117970 :DIS : CHARGE DISTANCE ( 0.0461458 for atom 1 spin 1) 0.0289714 :BIG check (qbig,qrms,qtot) 0.154D-01 0.238D-01 0.290D-01 :REDuction and QMX before broyd: 1.0345 1.0345 0.1689 :PLANE: INTERSTITAL DISTANCE 0.0284843 :DIRB : |BROYD|= 0.940D-03 |PRATT|= 0.619D-01 ANGLE= 55.2 DEGREES MSR1 MIXING SCHEME WITH 0.169 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9053450 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4099373 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6847177 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04097822 ------- UO.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55263E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95673E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5961283E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5961283E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5409986E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5409986E-02 :DEN : DENSITY INTEGRALS = -20853.02506516 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.94675 -3.94675 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.31429 -3.94675 -1.36755 v5,v5c,v5x -5.31429 -3.94675 -1.36755 :VZERY:v0,v0c,v0x -0.88420 0.00000 -0.88420 v5,v5c,v5x -0.88420 0.00000 -0.88420 :VZERX:v0,v0c,v0x -0.88420 0.00000 -0.88420 v5,v5c,v5x -0.88420 0.00000 -0.88420 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1450 E(BOTTOM)= -2.549 E(TOP)= -1.741 LOCAL ORBITAL :E1_0001: E( 1)= -0.2040 E(BOTTOM)= -1.054 E(TOP)= 0.646 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8000 E(BOTTOM)= 0.800 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7200 E(BOTTOM)= 0.720 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4320 E(BOTTOM)= -0.858 E(TOP)= -0.006 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1117841 -0.3934246 -0.2305394 -0.2305394 -0.2305394 :EIG00006: 0.6884247 0.6884247 0.6884247 1.0424843 1.0632923 :EIG00011: 1.1554932 1.1554932 1.1554932 1.2069049 1.2069049 :EIG00016: 1.2069049 1.2528563 1.2528563 1.2528563 1.3842190 :EIG00021: 1.3842190 1.9544604 2.9323870 2.9323870 2.9323870 :EIG00026: 3.0891855 3.0891855 3.0891855 3.2778113 3.3366183 :EIG00031: 3.3366183 3.5389631 3.5389631 3.5389631 4.0631299 :EIG00036: 4.0631299 4.0631299 4.2192827 4.2192827 4.5281273 :EIG00041: 4.5281273 4.5281273 4.5520055 4.6583374 4.6583374 :EIG00046: 4.6583374 4.8372860 4.8372860 4.8372860 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1117841 -2.1117841 -0.6239698 -0.6239698 -0.3934246 -0.3934246 -0.0580273 -0.0580273 -0.0580273 -0.0580273 0.6760964 0.6760964 0.6976114 0.6976114 0.6976114 0.6976114 1.0376273 1.0376273 1.0632923 1.0632923 1.1432083 1.1432083 1.1432083 1.1432083 1.1733339 1.1733339 1.1924162 1.1924162 1.1924162 1.1924162 1.2012841 1.2012841 1.2606151 1.2606151 1.2606151 1.2606151 1.2768491 1.2768491 1.3863380 1.3863380 1.3863380 1.3863380 1.9551070 1.9551070 2.9238176 2.9238176 2.9342133 2.9342133 2.9342133 2.9342133 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14556 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.367978 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0031 5.2464 0.7550 2.3529 0.0000 0.0000 0.0000 0.2251 0.5726 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9384 -2.0860 4.9251 -0.3253 0.0232 -0.3096 0.0100 -0.2648 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0647 0.6465 0.3213 0.7071 0.7318 0.8479 2.3428 1.0894 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.700093 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8938 4.6322 0.1377 0.0281 0.0000 0.0000 0.0000 0.0615 0.1155 0.0000 0.0000 0.0000 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: 1.8727 -0.3799 0.1847 -0.2483 0.0378 -0.3050 0.0113 -0.3660 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: 0.0211 0.7575 4.4475 0.6839 0.0999 0.9690 0.0168 0.9722 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.467203405 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.23729297711 = 11.4483964076 sum_i Sigma_oo(i)*n(i)/2= 11.4146713729 *n/2= 12.2384911261 :EORB -0.367581316311 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.420759648 Ry :2S 001: 2S -1588.604153624 Ry :2PP001: 2P* -1531.336479471 Ry :2P 001: 2P -1249.847591695 Ry :3S 001: 3S -399.991680565 Ry :3PP001: 3P* -374.062946306 Ry :3P 001: 3P -309.201480226 Ry :3DD001: 3D* -268.334219606 Ry :3D 001: 3D -255.184221099 Ry :4S 001: 4S -100.921435341 Ry :4PP001: 4P* -89.257969934 Ry :4P 001: 4P -72.348481780 Ry :4DD001: 4D* -53.830198077 Ry :4D 001: 4D -50.722483107 Ry :5S 001: 5S -21.366635351 Ry :5PP001: 5P* -16.847403044 Ry :5P 001: 5P -12.846937423 Ry :4FF001: 4F* -26.394141650 Ry :4F 001: 4F -25.584590639 Ry :5DD001: 5D* -6.244326951 Ry :5D 001: 5D -5.649515851 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.252388246 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16694.354787 0.000000 34740274.394037 34756968.748824 :RTO002: 2 15.274701 0.000000 304.082705 319.357405 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9319086 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3646609 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.7000927 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99666 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9053450 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4099373 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6847177 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0458570 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0117396 :DIS : CHARGE DISTANCE ( 0.0458570 for atom 1 spin 1) 0.0287983 :BIG check (qbig,qrms,qtot) 0.153D-01 0.237D-01 0.288D-01 :REDuction and QMX before broyd: 1.0341 1.0341 0.1691 :PLANE: INTERSTITAL DISTANCE 0.0283894 :DIRB : |BROYD|= 0.724D-01 |PRATT|= 0.616D-01 ANGLE= 27.7 DEGREES MSR1 MIXING SCHEME WITH 0.169 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9139498 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4008509 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6851994 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04098452 ------- UO.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55294E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95772E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5953811E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5953811E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5354958E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5354958E-02 :DEN : DENSITY INTEGRALS = -20852.31582629 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.95192 -3.95192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.31900 -3.95192 -1.36708 v5,v5c,v5x -5.31900 -3.95192 -1.36708 :VZERY:v0,v0c,v0x -0.88464 0.00000 -0.88464 v5,v5c,v5x -0.88464 0.00000 -0.88464 :VZERX:v0,v0c,v0x -0.88464 0.00000 -0.88464 v5,v5c,v5x -0.88464 0.00000 -0.88464 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1495 E(BOTTOM)= -2.553 E(TOP)= -1.746 LOCAL ORBITAL :E1_0001: E( 1)= -0.2070 E(BOTTOM)= -1.056 E(TOP)= 0.642 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7950 E(BOTTOM)= 0.795 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7200 E(BOTTOM)= 0.720 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4300 E(BOTTOM)= -0.856 E(TOP)= -0.004 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1159055 -0.3920331 -0.2334027 -0.2334027 -0.2334027 :EIG00006: 0.6891665 0.6891665 0.6891665 1.0391714 1.0635050 :EIG00011: 1.1550107 1.1550107 1.1550107 1.2017902 1.2017902 :EIG00016: 1.2017902 1.2486865 1.2486865 1.2486865 1.3833081 :EIG00021: 1.3833081 1.9531161 2.9326952 2.9326952 2.9326952 :EIG00026: 3.0884731 3.0884731 3.0884731 3.2782734 3.3361883 :EIG00031: 3.3361883 3.5381926 3.5381926 3.5381926 4.0631775 :EIG00036: 4.0631775 4.0631775 4.2185981 4.2185981 4.5275756 :EIG00041: 4.5275756 4.5275756 4.5515555 4.6575823 4.6575823 :EIG00046: 4.6575823 4.8376298 4.8376298 4.8376298 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1159055 -2.1159055 -0.6273418 -0.6273418 -0.3920331 -0.3920331 -0.0606160 -0.0606160 -0.0606160 -0.0606160 0.6769815 0.6769815 0.6982310 0.6982310 0.6982310 0.6982310 1.0342215 1.0342215 1.0635050 1.0635050 1.1426882 1.1426882 1.1426882 1.1426882 1.1728910 1.1728910 1.1875625 1.1875625 1.1875625 1.1875625 1.1962530 1.1962530 1.2562181 1.2562181 1.2562181 1.2562181 1.2726639 1.2726639 1.3854416 1.3854416 1.3854416 1.3854416 1.9537562 1.9537562 2.9239784 2.9239784 2.9345655 2.9345655 2.9345655 2.9345655 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.392739 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0030 5.2485 0.7496 2.3810 0.0000 0.0000 0.0000 0.2259 0.5655 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9386 -2.0902 4.9294 -0.3278 0.0232 -0.3096 0.0100 -0.2648 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0644 0.6450 0.3192 0.7074 0.7264 0.8449 2.3710 1.0853 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.689541 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8930 4.6238 0.1365 0.0279 0.0000 0.0000 0.0000 0.0614 0.1140 0.0000 0.0000 0.0000 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: 1.8724 -0.3785 0.1831 -0.2508 0.0377 -0.3074 0.0113 -0.3683 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: 0.0207 0.7541 4.4407 0.6843 0.0988 0.9665 0.0167 0.9697 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.439464311 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.23729297711 = 11.4483964076 sum_i Sigma_oo(i)*n(i)/2= 11.4146713729 *n/2= 12.2384911261 :EORB -0.367581316311 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.429857488 Ry :2S 001: 2S -1588.613536664 Ry :2PP001: 2P* -1531.345793088 Ry :2P 001: 2P -1249.856969986 Ry :3S 001: 3S -400.001285674 Ry :3PP001: 3P* -374.072551122 Ry :3P 001: 3P -309.211057755 Ry :3DD001: 3D* -268.343825964 Ry :3D 001: 3D -255.193827704 Ry :4S 001: 4S -100.930409803 Ry :4PP001: 4P* -89.266949124 Ry :4P 001: 4P -72.357348383 Ry :4DD001: 4D* -53.839083509 Ry :4D 001: 4D -50.731338829 Ry :5S 001: 5S -21.374830264 Ry :5PP001: 5P* -16.855502782 Ry :5P 001: 5P -12.854752385 Ry :4FF001: 4F* -26.403089639 Ry :4F 001: 4F -25.593521949 Ry :5DD001: 5D* -6.251715839 Ry :5D 001: 5D -5.656774725 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.249539896 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16704.203572 0.000000 34740279.039770 34756983.243341 :RTO002: 2 15.262525 0.000000 304.081450 319.343975 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9176990 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3894343 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6895411 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99667 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9139498 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4008509 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6851994 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0128399 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0034387 :DIS : CHARGE DISTANCE ( 0.0128399 for atom 1 spin 1) 0.0081393 :BIG check (qbig,qrms,qtot) 0.428D-02 0.665D-02 0.814D-02 :REDuction and QMX before broyd: 1.0013 1.0013 0.1919 :PLANE: INTERSTITAL DISTANCE 0.0136418 :DIRB : |BROYD|= 0.244D-01 |PRATT|= 0.199D-01 ANGLE= 27.3 DEGREES MSR1 MIXING SCHEME WITH 0.180 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9150406 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3993163 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6856431 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04183136 ------- UO.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55311E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95800E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5965551E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5965551E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5369084E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5369084E-02 :DEN : DENSITY INTEGRALS = -20852.17295806 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.95360 -3.95360 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32063 -3.95360 -1.36703 v5,v5c,v5x -5.32063 -3.95360 -1.36703 :VZERY:v0,v0c,v0x -0.88473 0.00000 -0.88473 v5,v5c,v5x -0.88473 0.00000 -0.88473 :VZERX:v0,v0c,v0x -0.88473 0.00000 -0.88473 v5,v5c,v5x -0.88473 0.00000 -0.88473 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1505 E(BOTTOM)= -2.554 E(TOP)= -1.747 LOCAL ORBITAL :E1_0001: E( 1)= -0.2090 E(BOTTOM)= -1.058 E(TOP)= 0.640 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7950 E(BOTTOM)= 0.795 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4300 E(BOTTOM)= -0.856 E(TOP)= -0.004 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1167091 -0.3917540 -0.2339449 -0.2339449 -0.2339449 :EIG00006: 0.6893099 0.6893099 0.6893099 1.0385793 1.0636376 :EIG00011: 1.1549938 1.1549938 1.1549938 1.2008008 1.2008008 :EIG00016: 1.2008008 1.2477732 1.2477732 1.2477732 1.3831626 :EIG00021: 1.3831626 1.9529292 2.9327566 2.9327566 2.9327566 :EIG00026: 3.0885029 3.0885029 3.0885029 3.2784469 3.3362315 :EIG00031: 3.3362315 3.5380828 3.5380828 3.5380828 4.0630986 :EIG00036: 4.0630986 4.0630986 4.2187594 4.2187594 4.5275140 :EIG00041: 4.5275140 4.5275140 4.5514976 4.6577490 4.6577490 :EIG00046: 4.6577490 4.8377889 4.8377889 4.8377889 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1167091 -2.1167091 -0.6279871 -0.6279871 -0.3917540 -0.3917540 -0.0611028 -0.0611028 -0.0611027 -0.0611027 0.6771526 0.6771526 0.6983508 0.6983508 0.6983508 0.6983508 1.0336081 1.0336081 1.0636376 1.0636376 1.1426668 1.1426668 1.1426668 1.1426668 1.1728793 1.1728793 1.1865893 1.1865893 1.1865893 1.1865893 1.1952817 1.1952817 1.2552938 1.2552938 1.2552938 1.2552938 1.2717521 1.2717521 1.3852992 1.3852992 1.3852992 1.3852992 1.9535681 1.9535681 2.9240222 2.9240222 2.9346320 2.9346320 2.9346320 2.9346320 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14190 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.398091 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0029 5.2490 0.7484 2.3872 0.0000 0.0000 0.0000 0.2260 0.5647 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9387 -2.0911 4.9302 -0.3283 0.0232 -0.3095 0.0101 -0.2648 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0643 0.6443 0.3188 0.7075 0.7252 0.8444 2.3772 1.0845 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.687577 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8929 4.6223 0.1362 0.0279 0.0000 0.0000 0.0000 0.0614 0.1136 0.0000 0.0000 0.0000 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: 1.8723 -0.3782 0.1828 -0.2512 0.0377 -0.3079 0.0113 -0.3687 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: 0.0205 0.7525 4.4395 0.6844 0.0985 0.9660 0.0166 0.9692 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.434311167 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.23729297711 = 11.4483964076 sum_i Sigma_oo(i)*n(i)/2= 11.4146713729 *n/2= 12.2384911261 :EORB -0.367581316311 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.431649648 Ry :2S 001: 2S -1588.615375269 Ry :2PP001: 2P* -1531.347618885 Ry :2P 001: 2P -1249.858807866 Ry :3S 001: 3S -400.003186292 Ry :3PP001: 3P* -374.074450013 Ry :3P 001: 3P -309.212955374 Ry :3DD001: 3D* -268.345723218 Ry :3D 001: 3D -255.195726267 Ry :4S 001: 4S -100.932226891 Ry :4PP001: 4P* -89.268766661 Ry :4P 001: 4P -72.359150398 Ry :4DD001: 4D* -53.840887605 Ry :4D 001: 4D -50.733138833 Ry :5S 001: 5S -21.376519564 Ry :5PP001: 5P* -16.857173119 Ry :5P 001: 5P -12.856365258 Ry :4FF001: 4F* -26.404904253 Ry :4F 001: 4F -25.595334156 Ry :5DD001: 5D* -6.253237419 Ry :5D 001: 5D -5.658268417 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.249247191 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16705.903513 0.000000 34740279.764880 34756985.668393 :RTO002: 2 15.260204 0.000000 304.081468 319.341671 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9143113 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3947890 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6875767 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99668 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9150406 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3993163 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6856431 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0055795 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019372 :DIS : CHARGE DISTANCE ( 0.0055795 for atom 1 spin 1) 0.0037584 :BIG check (qbig,qrms,qtot) 0.186D-02 0.295D-02 0.376D-02 :REDuction and QMX before broyd: 1.0001 1.0001 0.1963 :PLANE: INTERSTITAL DISTANCE 0.0082946 :DIRB : |BROYD|= 0.189D-01 |PRATT|= 0.104D-01 ANGLE= 19.7 DEGREES MSR1 MIXING SCHEME WITH 0.188 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9155290 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3982786 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6861924 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04206370 ------- UO.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55314E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95817E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5989729E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5989729E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5373895E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5373895E-02 :DEN : DENSITY INTEGRALS = -20852.15861869 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.95429 -3.95429 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32131 -3.95429 -1.36702 v5,v5c,v5x -5.32131 -3.95429 -1.36702 :VZERY:v0,v0c,v0x -0.88477 0.00000 -0.88477 v5,v5c,v5x -0.88477 0.00000 -0.88477 :VZERX:v0,v0c,v0x -0.88477 0.00000 -0.88477 v5,v5c,v5x -0.88477 0.00000 -0.88477 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1505 E(BOTTOM)= -2.554 E(TOP)= -1.747 LOCAL ORBITAL :E1_0001: E( 1)= -0.2090 E(BOTTOM)= -1.058 E(TOP)= 0.640 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7950 E(BOTTOM)= 0.795 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4300 E(BOTTOM)= -0.856 E(TOP)= -0.004 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1171186 -0.3916640 -0.2342335 -0.2342335 -0.2342335 :EIG00006: 0.6893333 0.6893333 0.6893333 1.0382867 1.0636677 :EIG00011: 1.1549634 1.1549634 1.1549634 1.2003384 1.2003384 :EIG00016: 1.2003384 1.2473218 1.2473218 1.2473218 1.3830789 :EIG00021: 1.3830789 1.9528370 2.9327498 2.9327498 2.9327498 :EIG00026: 3.0884558 3.0884558 3.0884558 3.2785086 3.3361896 :EIG00031: 3.3361896 3.5379972 3.5379972 3.5379972 4.0630653 :EIG00036: 4.0630653 4.0630653 4.2187107 4.2187107 4.5274621 :EIG00041: 4.5274621 4.5274621 4.5514523 4.6576981 4.6576981 :EIG00046: 4.6576981 4.8378344 4.8378344 4.8378344 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1171186 -2.1171186 -0.6283266 -0.6283266 -0.3916640 -0.3916640 -0.0613641 -0.0613641 -0.0613641 -0.0613641 0.6771890 0.6771890 0.6983632 0.6983632 0.6983632 0.6983632 1.0333065 1.0333065 1.0636677 1.0636677 1.1426321 1.1426321 1.1426321 1.1426321 1.1728533 1.1728533 1.1861284 1.1861284 1.1861284 1.1861284 1.1948271 1.1948271 1.2548432 1.2548432 1.2548432 1.2548432 1.2713007 1.2713007 1.3852173 1.3852173 1.3852173 1.3852173 1.9534753 1.9534753 2.9240118 2.9240118 2.9346262 2.9346262 2.9346262 2.9346262 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14161 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.400484 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0029 5.2492 0.7478 2.3900 0.0000 0.0000 0.0000 0.2260 0.5640 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9387 -2.0915 4.9307 -0.3285 0.0232 -0.3096 0.0101 -0.2649 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0642 0.6439 0.3185 0.7075 0.7246 0.8441 2.3800 1.0842 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.686793 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8928 4.6217 0.1361 0.0279 0.0000 0.0000 0.0000 0.0614 0.1135 0.0000 0.0000 0.0000 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: 1.8723 -0.3781 0.1827 -0.2515 0.0377 -0.3081 0.0113 -0.3689 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: 0.0205 0.7517 4.4391 0.6844 0.0984 0.9658 0.0166 0.9690 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.431228099 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.23729297711 = 11.4483964076 sum_i Sigma_oo(i)*n(i)/2= 11.4146713729 *n/2= 12.2384911261 :EORB -0.367581316311 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.430987219 Ry :2S 001: 2S -1588.614892714 Ry :2PP001: 2P* -1531.347089789 Ry :2P 001: 2P -1249.858322917 Ry :3S 001: 3S -400.003038692 Ry :3PP001: 3P* -374.074274953 Ry :3P 001: 3P -309.212831307 Ry :3DD001: 3D* -268.345537121 Ry :3D 001: 3D -255.195557270 Ry :4S 001: 4S -100.932422584 Ry :4PP001: 4P* -89.268957677 Ry :4P 001: 4P -72.359396060 Ry :4DD001: 4D* -53.841125801 Ry :4D 001: 4D -50.733393281 Ry :5S 001: 5S -21.377097830 Ry :5PP001: 5P* -16.857760841 Ry :5P 001: 5P -12.856978873 Ry :4FF001: 4F* -26.405150231 Ry :4F 001: 4F -25.595588085 Ry :5DD001: 5D* -6.253850809 Ry :5D 001: 5D -5.658880621 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.249697869 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16706.605026 0.000000 34740276.522575 34756983.127601 :RTO002: 2 15.259838 0.000000 304.082578 319.342416 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9127018 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3971831 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6867930 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99668 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9155290 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3982786 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6861924 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020621 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006785 :DIS : CHARGE DISTANCE ( 0.0020621 for atom 1 spin 1) 0.0013703 :BIG check (qbig,qrms,qtot) 0.687D-03 0.109D-02 0.137D-02 :REDuction and QMX before broyd: 1.0000 1.0000 0.1986 :PLANE: INTERSTITAL DISTANCE 0.0054418 :DIRB : |BROYD|= 0.131D-01 |PRATT|= 0.493D-02 ANGLE= 23.9 DEGREES MSR1 MIXING SCHEME WITH 0.194 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9152759 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3981380 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6865860 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04217689 ------- UO.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55313E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95821E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6009559E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6009559E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5380595E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5380595E-02 :DEN : DENSITY INTEGRALS = -20852.19165673 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.95442 -3.95442 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32145 -3.95442 -1.36703 v5,v5c,v5x -5.32145 -3.95442 -1.36703 :VZERY:v0,v0c,v0x -0.88476 0.00000 -0.88476 v5,v5c,v5x -0.88476 0.00000 -0.88476 :VZERX:v0,v0c,v0x -0.88476 0.00000 -0.88476 v5,v5c,v5x -0.88476 0.00000 -0.88476 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1510 E(BOTTOM)= -2.554 E(TOP)= -1.748 LOCAL ORBITAL :E1_0001: E( 1)= -0.2090 E(BOTTOM)= -1.058 E(TOP)= 0.640 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7950 E(BOTTOM)= 0.795 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4300 E(BOTTOM)= -0.856 E(TOP)= -0.004 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1171448 -0.3916359 -0.2342555 -0.2342555 -0.2342555 :EIG00006: 0.6893474 0.6893474 0.6893474 1.0382966 1.0636817 :EIG00011: 1.1549690 1.1549690 1.1549690 1.2003437 1.2003437 :EIG00016: 1.2003437 1.2472815 1.2472815 1.2472815 1.3830738 :EIG00021: 1.3830738 1.9528715 2.9327654 2.9327654 2.9327654 :EIG00026: 3.0884688 3.0884688 3.0884688 3.2785294 3.3361791 :EIG00031: 3.3361791 3.5380008 3.5380008 3.5380008 4.0630853 :EIG00036: 4.0630853 4.0630853 4.2187273 4.2187273 4.5274568 :EIG00041: 4.5274568 4.5274568 4.5514598 4.6577074 4.6577074 :EIG00046: 4.6577074 4.8378472 4.8378472 4.8378472 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1171448 -2.1171448 -0.6283521 -0.6283521 -0.3916359 -0.3916359 -0.0613841 -0.0613841 -0.0613841 -0.0613841 0.6772043 0.6772043 0.6983763 0.6983763 0.6983763 0.6983763 1.0333164 1.0333164 1.0636817 1.0636817 1.1426370 1.1426370 1.1426371 1.1426371 1.1728593 1.1728593 1.1861218 1.1861218 1.1861218 1.1861218 1.1948327 1.1948327 1.2548152 1.2548152 1.2548152 1.2548152 1.2712596 1.2712596 1.3852124 1.3852124 1.3852124 1.3852124 1.9535098 1.9535098 2.9240281 2.9240281 2.9346414 2.9346414 2.9346414 2.9346414 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14161 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.400601 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0029 5.2492 0.7478 2.3901 0.0000 0.0000 0.0000 0.2260 0.5640 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9387 -2.0915 4.9307 -0.3286 0.0232 -0.3095 0.0101 -0.2649 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0642 0.6440 0.3185 0.7075 0.7246 0.8441 2.3801 1.0842 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.686756 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8928 4.6217 0.1361 0.0279 0.0000 0.0000 0.0000 0.0614 0.1135 0.0000 0.0000 0.0000 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: 1.8723 -0.3781 0.1827 -0.2515 0.0377 -0.3081 0.0113 -0.3689 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: 0.0205 0.7516 4.4391 0.6844 0.0984 0.9658 0.0166 0.9690 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.431195563 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.23729297711 = 11.4483964076 sum_i Sigma_oo(i)*n(i)/2= 11.4146713729 *n/2= 12.2384911261 :EORB -0.367581316311 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.430031766 Ry :2S 001: 2S -1588.614038036 Ry :2PP001: 2P* -1531.346208626 Ry :2P 001: 2P -1249.857466892 Ry :3S 001: 3S -400.002387858 Ry :3PP001: 3P* -374.073606637 Ry :3P 001: 3P -309.212196628 Ry :3DD001: 3D* -268.344861583 Ry :3D 001: 3D -255.194892621 Ry :4S 001: 4S -100.932017187 Ry :4PP001: 4P* -89.268549141 Ry :4P 001: 4P -72.359027410 Ry :4DD001: 4D* -53.840751749 Ry :4D 001: 4D -50.733030999 Ry :5S 001: 5S -21.376984560 Ry :5PP001: 5P* -16.857659784 Ry :5P 001: 5P -12.856912774 Ry :4FF001: 4F* -26.404778991 Ry :4F 001: 4F -25.595222713 Ry :5DD001: 5D* -6.253810972 Ry :5D 001: 5D -5.658848787 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.249985899 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16706.475757 0.000000 34740274.175358 34756980.651115 :RTO002: 2 15.260051 0.000000 304.083172 319.343223 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9126220 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3972998 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6867559 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99668 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9152759 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3981380 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6865860 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014216 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001830 :DIS : CHARGE DISTANCE ( 0.0014216 for atom 1 spin 1) 0.0008023 :BIG check (qbig,qrms,qtot) 0.474D-03 0.717D-03 0.802D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0037768 :DIRB : |BROYD|= 0.102D-01 |PRATT|= 0.273D-02 ANGLE= 32.8 DEGREES MSR1 MIXING SCHEME WITH 0.197 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9154261 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3977636 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6868103 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04218360 ------- UO.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55313E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95824E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6026496E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6026496E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5381892E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5381892E-02 :DEN : DENSITY INTEGRALS = -20852.18335086 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.95466 -3.95466 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32166 -3.95466 -1.36700 v5,v5c,v5x -5.32166 -3.95466 -1.36700 :VZERY:v0,v0c,v0x -0.88477 0.00000 -0.88477 v5,v5c,v5x -0.88477 0.00000 -0.88477 :VZERX:v0,v0c,v0x -0.88477 0.00000 -0.88477 v5,v5c,v5x -0.88477 0.00000 -0.88477 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1510 E(BOTTOM)= -2.554 E(TOP)= -1.748 LOCAL ORBITAL :E1_0001: E( 1)= -0.2090 E(BOTTOM)= -1.058 E(TOP)= 0.640 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7950 E(BOTTOM)= 0.795 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4300 E(BOTTOM)= -0.856 E(TOP)= -0.004 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1173088 -0.3915994 -0.2343721 -0.2343721 -0.2343721 :EIG00006: 0.6893562 0.6893562 0.6893562 1.0381838 1.0636874 :EIG00011: 1.1549510 1.1549510 1.1549510 1.2001650 1.2001650 :EIG00016: 1.2001650 1.2470936 1.2470936 1.2470936 1.3830313 :EIG00021: 1.3830313 1.9528319 2.9327554 2.9327554 2.9327554 :EIG00026: 3.0884420 3.0884420 3.0884420 3.2785502 3.3361465 :EIG00031: 3.3361465 3.5379614 3.5379614 3.5379614 4.0630589 :EIG00036: 4.0630589 4.0630589 4.2186933 4.2186933 4.5274305 :EIG00041: 4.5274305 4.5274305 4.5514415 4.6576831 4.6576831 :EIG00046: 4.6576831 4.8378536 4.8378536 4.8378536 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1173088 -2.1173088 -0.6284885 -0.6284885 -0.3915994 -0.3915994 -0.0614901 -0.0614901 -0.0614901 -0.0614901 0.6772181 0.6772181 0.6983809 0.6983809 0.6983809 0.6983809 1.0332001 1.0332001 1.0636874 1.0636874 1.1426174 1.1426174 1.1426174 1.1426174 1.1728429 1.1728429 1.1859400 1.1859400 1.1859400 1.1859400 1.1946570 1.1946570 1.2546314 1.2546314 1.2546314 1.2546314 1.2710717 1.2710717 1.3851707 1.3851707 1.3851707 1.3851707 1.9534700 1.9534700 2.9240164 2.9240164 2.9346319 2.9346319 2.9346319 2.9346319 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.401553 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0029 5.2493 0.7476 2.3912 0.0000 0.0000 0.0000 0.2261 0.5637 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9387 -2.0917 4.9309 -0.3287 0.0232 -0.3096 0.0101 -0.2649 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0642 0.6439 0.3184 0.7075 0.7244 0.8440 2.3812 1.0840 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.686409 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8928 4.6215 0.1360 0.0279 0.0000 0.0000 0.0000 0.0614 0.1134 0.0000 0.0000 0.0000 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: 1.8723 -0.3780 0.1826 -0.2516 0.0377 -0.3082 0.0113 -0.3690 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: 0.0205 0.7513 4.4388 0.6844 0.0984 0.9657 0.0166 0.9689 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.429937507 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.23729297711 = 11.4483964076 sum_i Sigma_oo(i)*n(i)/2= 11.4146713729 *n/2= 12.2384911261 :EORB -0.367581316311 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.429832281 Ry :2S 001: 2S -1588.613911955 Ry :2PP001: 2P* -1531.346063191 Ry :2P 001: 2P -1249.857339682 Ry :3S 001: 3S -400.002394041 Ry :3PP001: 3P* -374.073602594 Ry :3P 001: 3P -309.212210497 Ry :3DD001: 3D* -268.344853197 Ry :3D 001: 3D -255.194890599 Ry :4S 001: 4S -100.932125238 Ry :4PP001: 4P* -89.268655704 Ry :4P 001: 4P -72.359149624 Ry :4DD001: 4D* -53.840872209 Ry :4D 001: 4D -50.733156373 Ry :5S 001: 5S -21.377223223 Ry :5PP001: 5P* -16.857901577 Ry :5P 001: 5P -12.857163203 Ry :4FF001: 4F* -26.404905626 Ry :4F 001: 4F -25.595351719 Ry :5DD001: 5D* -6.254059428 Ry :5D 001: 5D -5.659096436 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.250057529 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16706.760454 0.000000 34740273.045040 34756979.805494 :RTO002: 2 15.259743 0.000000 304.083257 319.343000 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9120171 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3982523 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6864086 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99668 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9154261 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3977636 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6868103 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008806 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004572 :DIS : CHARGE DISTANCE ( 0.0008806 for atom 1 spin 1) 0.0006689 :BIG check (qbig,qrms,qtot) 0.294D-03 0.496D-03 0.669D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0023758 :DIRB : |BROYD|= 0.296D-02 |PRATT|= 0.145D-02 ANGLE= 48.5 DEGREES MSR1 MIXING SCHEME WITH 0.198 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9154330 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3978857 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6866813 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04222865 ------- UO.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55312E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95821E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6024308E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6024308E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5379530E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5379530E-02 :DEN : DENSITY INTEGRALS = -20852.17958764 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.95456 -3.95456 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32154 -3.95456 -1.36698 v5,v5c,v5x -5.32154 -3.95456 -1.36698 :VZERY:v0,v0c,v0x -0.88477 0.00000 -0.88477 v5,v5c,v5x -0.88477 0.00000 -0.88477 :VZERX:v0,v0c,v0x -0.88477 0.00000 -0.88477 v5,v5c,v5x -0.88477 0.00000 -0.88477 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1510 E(BOTTOM)= -2.554 E(TOP)= -1.748 LOCAL ORBITAL :E1_0001: E( 1)= -0.2090 E(BOTTOM)= -1.058 E(TOP)= 0.640 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7950 E(BOTTOM)= 0.795 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4300 E(BOTTOM)= -0.856 E(TOP)= -0.004 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1172691 -0.3916299 -0.2343443 -0.2343443 -0.2343443 :EIG00006: 0.6893365 0.6893365 0.6893365 1.0382079 1.0636750 :EIG00011: 1.1549491 1.1549491 1.1549491 1.2002070 1.2002070 :EIG00016: 1.2002070 1.2471340 1.2471340 1.2471340 1.3830351 :EIG00021: 1.3830351 1.9528311 2.9327425 2.9327425 2.9327425 :EIG00026: 3.0884378 3.0884378 3.0884378 3.2785354 3.3361439 :EIG00031: 3.3361439 3.5379601 3.5379601 3.5379601 4.0630509 :EIG00036: 4.0630509 4.0630509 4.2186832 4.2186832 4.5274328 :EIG00041: 4.5274328 4.5274328 4.5514410 4.6576828 4.6576828 :EIG00046: 4.6576828 4.8378384 4.8378384 4.8378384 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1172691 -2.1172691 -0.6284552 -0.6284552 -0.3916299 -0.3916299 -0.0614653 -0.0614653 -0.0614653 -0.0614653 0.6771966 0.6771966 0.6983628 0.6983628 0.6983628 0.6983628 1.0332251 1.0332251 1.0636750 1.0636750 1.1426161 1.1426161 1.1426161 1.1426161 1.1728404 1.1728404 1.1859814 1.1859814 1.1859814 1.1859814 1.1946982 1.1946982 1.2546719 1.2546719 1.2546719 1.2546719 1.2711125 1.2711125 1.3851742 1.3851742 1.3851742 1.3851742 1.9534693 1.9534693 2.9240049 2.9240049 2.9346187 2.9346187 2.9346187 2.9346187 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.401276 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0029 5.2493 0.7476 2.3909 0.0000 0.0000 0.0000 0.2260 0.5637 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9387 -2.0916 4.9308 -0.3286 0.0232 -0.3096 0.0101 -0.2649 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0642 0.6438 0.3185 0.7075 0.7244 0.8440 2.3809 1.0840 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.686531 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8928 4.6216 0.1361 0.0279 0.0000 0.0000 0.0000 0.0614 0.1134 0.0000 0.0000 0.0000 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: 1.8723 -0.3781 0.1826 -0.2516 0.0377 -0.3082 0.0113 -0.3690 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: 0.0205 0.7514 4.4389 0.6843 0.0984 0.9657 0.0166 0.9690 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.430071043 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.23729297711 = 11.4483964076 sum_i Sigma_oo(i)*n(i)/2= 11.4146713729 *n/2= 12.2384911261 :EORB -0.367581316311 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.430023688 Ry :2S 001: 2S -1588.614077351 Ry :2PP001: 2P* -1531.346235256 Ry :2P 001: 2P -1249.857505361 Ry :3S 001: 3S -400.002506981 Ry :3PP001: 3P* -374.073720135 Ry :3P 001: 3P -309.212318950 Ry :3DD001: 3D* -268.344972547 Ry :3D 001: 3D -255.195007074 Ry :4S 001: 4S -100.932167526 Ry :4PP001: 4P* -89.268698888 Ry :4P 001: 4P -72.359181121 Ry :4DD001: 4D* -53.840905427 Ry :4D 001: 4D -50.733186219 Ry :5S 001: 5S -21.377189020 Ry :5PP001: 5P* -16.857864717 Ry :5P 001: 5P -12.857118924 Ry :4FF001: 4F* -26.404938977 Ry :4F 001: 4F -25.595383399 Ry :5DD001: 5D* -6.254011023 Ry :5D 001: 5D -5.659046921 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.249976671 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16706.690233 0.000000 34740273.662561 34756980.352794 :RTO002: 2 15.259792 0.000000 304.082947 319.342739 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9121719 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3979753 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6865308 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99668 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9154330 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3978857 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6866813 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005872 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002341 :DIS : CHARGE DISTANCE ( 0.0005872 for atom 1 spin 1) 0.0004106 :BIG check (qbig,qrms,qtot) 0.196D-03 0.316D-03 0.411D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0019323 :DIRB : |BROYD|= 0.154D-02 |PRATT|= 0.101D-02 ANGLE= 6.1 DEGREES MSR1 MIXING SCHEME WITH 0.199 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9154591 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3979031 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6866378 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04221413 ------- UO.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55311E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95819E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6026920E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6026920E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5378095E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5378095E-02 :DEN : DENSITY INTEGRALS = -20852.17647905 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.95453 -3.95453 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32149 -3.95453 -1.36696 v5,v5c,v5x -5.32149 -3.95453 -1.36696 :VZERY:v0,v0c,v0x -0.88476 0.00000 -0.88476 v5,v5c,v5x -0.88476 0.00000 -0.88476 :VZERX:v0,v0c,v0x -0.88476 0.00000 -0.88476 v5,v5c,v5x -0.88476 0.00000 -0.88476 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1510 E(BOTTOM)= -2.554 E(TOP)= -1.748 LOCAL ORBITAL :E1_0001: E( 1)= -0.2090 E(BOTTOM)= -1.058 E(TOP)= 0.640 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7950 E(BOTTOM)= 0.795 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4300 E(BOTTOM)= -0.856 E(TOP)= -0.004 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1172717 -0.3916440 -0.2343467 -0.2343467 -0.2343467 :EIG00006: 0.6893245 0.6893245 0.6893245 1.0382047 1.0636669 :EIG00011: 1.1549438 1.1549438 1.1549438 1.2002048 1.2002048 :EIG00016: 1.2002048 1.2471267 1.2471267 1.2471267 1.3830288 :EIG00021: 1.3830288 1.9528237 2.9327312 2.9327312 2.9327312 :EIG00026: 3.0884291 3.0884291 3.0884291 3.2785288 3.3361341 :EIG00031: 3.3361341 3.5379516 3.5379516 3.5379516 4.0630394 :EIG00036: 4.0630394 4.0630394 4.2186685 4.2186685 4.5274286 :EIG00041: 4.5274286 4.5274286 4.5514375 4.6576778 4.6576778 :EIG00046: 4.6576778 4.8378277 4.8378277 4.8378277 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1172717 -2.1172717 -0.6284574 -0.6284574 -0.3916440 -0.3916440 -0.0614679 -0.0614679 -0.0614679 -0.0614679 0.6771842 0.6771842 0.6983512 0.6983512 0.6983512 0.6983512 1.0332219 1.0332219 1.0636669 1.0636669 1.1426109 1.1426109 1.1426109 1.1426109 1.1728350 1.1728350 1.1859776 1.1859776 1.1859776 1.1859776 1.1946960 1.1946960 1.2546661 1.2546661 1.2546661 1.2546661 1.2711054 1.2711054 1.3851679 1.3851679 1.3851679 1.3851679 1.9534619 1.9534619 2.9239943 2.9239943 2.9346072 2.9346072 2.9346072 2.9346072 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14791 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.366596 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0037 5.2497 0.7657 2.3369 0.0000 0.0000 0.0000 0.2264 0.5836 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9387 -2.0916 4.9308 -0.3286 0.0232 -0.3096 0.0101 -0.2649 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0650 0.6478 0.3189 0.7075 0.7425 0.8474 2.3268 1.0847 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.697759 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8934 4.6305 0.1377 0.0280 0.0000 0.0000 0.0000 0.0612 0.1158 0.0000 0.0000 0.0000 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: 1.8723 -0.3781 0.1826 -0.2516 0.0377 -0.3082 0.0113 -0.3690 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: 0.0211 0.7553 4.4478 0.6855 0.1000 0.9654 0.0167 0.9680 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.433187040 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.41203844144 = 11.5651583325 sum_i Sigma_oo(i)*n(i)/2= 11.6155819806 *n/2= 12.4878331183 :EORB -0.373064060465 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.430091624 Ry :2S 001: 2S -1588.614143810 Ry :2PP001: 2P* -1531.346301928 Ry :2P 001: 2P -1249.857571753 Ry :3S 001: 3S -400.002567859 Ry :3PP001: 3P* -374.073781786 Ry :3P 001: 3P -309.212378588 Ry :3DD001: 3D* -268.345034407 Ry :3D 001: 3D -255.195068444 Ry :4S 001: 4S -100.932204561 Ry :4PP001: 4P* -89.268736183 Ry :4P 001: 4P -72.359214157 Ry :4DD001: 4D* -53.840939212 Ry :4D 001: 4D -50.733218866 Ry :5S 001: 5S -21.377204999 Ry :5PP001: 5P* -16.857879744 Ry :5P 001: 5P -12.857131317 Ry :4FF001: 4F* -26.404974211 Ry :4F 001: 4F -25.595418059 Ry :5DD001: 5D* -6.254020852 Ry :5D 001: 5D -5.659056026 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.249923614 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16714.431822 0.000000 34740273.818214 34756988.250036 :RTO002: 2 15.267890 0.000000 304.082712 319.350602 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9356241 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3632952 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6977588 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99668 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9154591 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3979031 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6866378 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0356233 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0084376 :DIS : CHARGE DISTANCE ( 0.0356233 for atom 1 spin 1) 0.0220305 :BIG check (qbig,qrms,qtot) 0.119D-01 0.183D-01 0.220D-01 :REDuction and QMX before broyd: 1.0192 1.0192 0.1768 :PLANE: INTERSTITAL DISTANCE 0.0239278 :DIRB : |BROYD|= 0.132D-03 |PRATT|= 0.500D-01 ANGLE= 129.5 DEGREES MSR1 MIXING SCHEME WITH 0.177 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9154494 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3979115 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6866391 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04443918 ------- UO.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55311E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95819E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6026717E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6026717E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5378213E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5378213E-02 :DEN : DENSITY INTEGRALS = -20852.17721325 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.95453 -3.95453 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32149 -3.95453 -1.36696 v5,v5c,v5x -5.32149 -3.95453 -1.36696 :VZERY:v0,v0c,v0x -0.88476 0.00000 -0.88476 v5,v5c,v5x -0.88476 0.00000 -0.88476 :VZERX:v0,v0c,v0x -0.88476 0.00000 -0.88476 v5,v5c,v5x -0.88476 0.00000 -0.88476 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1510 E(BOTTOM)= -2.554 E(TOP)= -1.748 LOCAL ORBITAL :E1_0001: E( 1)= -0.2090 E(BOTTOM)= -1.058 E(TOP)= 0.640 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7950 E(BOTTOM)= 0.795 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4300 E(BOTTOM)= -0.856 E(TOP)= -0.004 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1172675 -0.3916446 -0.2343437 -0.2343437 -0.2343437 :EIG00006: 0.6893245 0.6893245 0.6893245 1.0382079 1.0636671 :EIG00011: 1.1549445 1.1549445 1.1549445 1.2002100 1.2002100 :EIG00016: 1.2002100 1.2471314 1.2471314 1.2471314 1.3830301 :EIG00021: 1.3830301 1.9528254 2.9327318 2.9327318 2.9327318 :EIG00026: 3.0884302 3.0884302 3.0884302 3.2785286 3.3361351 :EIG00031: 3.3361351 3.5379529 3.5379529 3.5379529 4.0630407 :EIG00036: 4.0630407 4.0630407 4.2186700 4.2186700 4.5274294 :EIG00041: 4.5274294 4.5274294 4.5514380 4.6576787 4.6576787 :EIG00046: 4.6576787 4.8378279 4.8378279 4.8378279 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1172675 -2.1172675 -0.6284540 -0.6284540 -0.3916446 -0.3916446 -0.0614652 -0.0614652 -0.0614652 -0.0614652 0.6771840 0.6771840 0.6983512 0.6983512 0.6983512 0.6983512 1.0332252 1.0332252 1.0636671 1.0636671 1.1426117 1.1426117 1.1426117 1.1426117 1.1728356 1.1728356 1.1859827 1.1859827 1.1859827 1.1859827 1.1947010 1.1947010 1.2546709 1.2546709 1.2546709 1.2546709 1.2711102 1.2711102 1.3851692 1.3851692 1.3851692 1.3851692 1.9534636 1.9534636 2.9239950 2.9239950 2.9346078 2.9346078 2.9346078 2.9346078 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14792 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.366576 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0037 5.2497 0.7657 2.3368 0.0000 0.0000 0.0000 0.2264 0.5837 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9387 -2.0916 4.9308 -0.3286 0.0232 -0.3096 0.0101 -0.2649 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0650 0.6477 0.3189 0.7075 0.7425 0.8474 2.3268 1.0847 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.697754 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8934 4.6305 0.1377 0.0280 0.0000 0.0000 0.0000 0.0612 0.1158 0.0000 0.0000 0.0000 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: 1.8723 -0.3781 0.1826 -0.2516 0.0377 -0.3082 0.0113 -0.3690 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: 0.0211 0.7553 4.4478 0.6855 0.1000 0.9654 0.0167 0.9680 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.433220419 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.41203844144 = 11.5651583325 sum_i Sigma_oo(i)*n(i)/2= 11.6155819806 *n/2= 12.4878331183 :EORB -0.373064060465 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.430082765 Ry :2S 001: 2S -1588.614134381 Ry :2PP001: 2P* -1531.346292656 Ry :2P 001: 2P -1249.857562338 Ry :3S 001: 3S -400.002557724 Ry :3PP001: 3P* -374.073771679 Ry :3P 001: 3P -309.212368481 Ry :3DD001: 3D* -268.345024316 Ry :3D 001: 3D -255.195058336 Ry :4S 001: 4S -100.932195301 Ry :4PP001: 4P* -89.268726917 Ry :4P 001: 4P -72.359205064 Ry :4DD001: 4D* -53.840930084 Ry :4D 001: 4D -50.733209780 Ry :5S 001: 5S -21.377196489 Ry :5PP001: 5P* -16.857871335 Ry :5P 001: 5P -12.857123202 Ry :4FF001: 4F* -26.404964941 Ry :4F 001: 4F -25.595408812 Ry :5DD001: 5D* -6.254013201 Ry :5D 001: 5D -5.659048516 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.249929070 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16714.418102 0.000000 34740273.814395 34756988.232497 :RTO002: 2 15.267899 0.000000 304.082726 319.350625 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9356481 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3632755 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6977544 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99668 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9154494 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3979115 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6866391 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0356580 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0084330 :DIS : CHARGE DISTANCE ( 0.0356580 for atom 1 spin 1) 0.0220455 :BIG check (qbig,qrms,qtot) 0.119D-01 0.183D-01 0.220D-01 :REDuction and QMX before broyd: 1.0192 1.0192 0.1767 :PLANE: INTERSTITAL DISTANCE 0.0239610 :DIRB : |BROYD|= 0.702D-01 |PRATT|= 0.501D-01 ANGLE= 62.1 DEGREES MSR1 MIXING SCHEME WITH 0.177 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9172060 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3946448 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6881492 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04444020 ------- UO.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55262E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95797E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6164664E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6164664E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5317484E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5317484E-02 :DEN : DENSITY INTEGRALS = -20852.07755098 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.95439 -3.95439 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32062 -3.95439 -1.36623 v5,v5c,v5x -5.32062 -3.95439 -1.36623 :VZERY:v0,v0c,v0x -0.88472 0.00000 -0.88472 v5,v5c,v5x -0.88472 0.00000 -0.88472 :VZERX:v0,v0c,v0x -0.88472 0.00000 -0.88472 v5,v5c,v5x -0.88472 0.00000 -0.88472 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1520 E(BOTTOM)= -2.555 E(TOP)= -1.749 LOCAL ORBITAL :E1_0001: E( 1)= -0.2100 E(BOTTOM)= -1.058 E(TOP)= 0.638 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7950 E(BOTTOM)= 0.795 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4280 E(BOTTOM)= -0.854 E(TOP)= -0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1186830 -0.3901510 -0.2354085 -0.2354085 -0.2354085 :EIG00006: 0.6903981 0.6903981 0.6903981 1.0371968 1.0636770 :EIG00011: 1.1545357 1.1545357 1.1545357 1.1986617 1.1986617 :EIG00016: 1.1986617 1.2459479 1.2459479 1.2459479 1.3824823 :EIG00021: 1.3824823 1.9521807 2.9328598 2.9328598 2.9328598 :EIG00026: 3.0880684 3.0880684 3.0880684 3.2786541 3.3355371 :EIG00031: 3.3355371 3.5378188 3.5378188 3.5378188 4.0625848 :EIG00036: 4.0625848 4.0625848 4.2184194 4.2184194 4.5269958 :EIG00041: 4.5269958 4.5269958 4.5514011 4.6571809 4.6571809 :EIG00046: 4.6571809 4.8377839 4.8377839 4.8377839 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1186830 -2.1186830 -0.6296757 -0.6296757 -0.3901510 -0.3901510 -0.0624367 -0.0624367 -0.0624366 -0.0624366 0.6783258 0.6783258 0.6993638 0.6993638 0.6993638 0.6993638 1.0321876 1.0321876 1.0636770 1.0636770 1.1421921 1.1421921 1.1421921 1.1421921 1.1724372 1.1724372 1.1845442 1.1845442 1.1845442 1.1845442 1.1931754 1.1931754 1.2534012 1.2534012 1.2534012 1.2534012 1.2699034 1.2699034 1.3846257 1.3846257 1.3846257 1.3846257 1.9528176 1.9528176 2.9239964 2.9239964 2.9347753 2.9347753 2.9347753 2.9347753 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14691 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.375240 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0039 5.2506 0.7652 2.3450 0.0000 0.0000 0.0000 0.2273 0.5820 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9388 -2.0931 4.9323 -0.3296 0.0233 -0.3088 0.0101 -0.2643 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0651 0.6482 0.3182 0.7083 0.7419 0.8464 2.3349 1.0833 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690405 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8930 4.6239 0.1374 0.0279 0.0000 0.0000 0.0000 0.0612 0.1154 0.0000 0.0000 0.0000 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: 1.8719 -0.3765 0.1819 -0.2526 0.0376 -0.3091 0.0113 -0.3699 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: 0.0211 0.7559 4.4419 0.6864 0.0997 0.9644 0.0167 0.9670 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.429700369 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.41203844144 = 11.5651583325 sum_i Sigma_oo(i)*n(i)/2= 11.6155819806 *n/2= 12.4878331183 :EORB -0.373064060465 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.430018830 Ry :2S 001: 2S -1588.614508617 Ry :2PP001: 2P* -1531.346550788 Ry :2P 001: 2P -1249.857928657 Ry :3S 001: 3S -400.003667178 Ry :3PP001: 3P* -374.074827315 Ry :3P 001: 3P -309.213511029 Ry :3DD001: 3D* -268.346056872 Ry :3D 001: 3D -255.196123972 Ry :4S 001: 4S -100.933660829 Ry :4PP001: 4P* -89.270186245 Ry :4P 001: 4P -72.360710664 Ry :4DD001: 4D* -53.842434021 Ry :4D 001: 4D -50.734730595 Ry :5S 001: 5S -21.379219951 Ry :5PP001: 5P* -16.859902282 Ry :5P 001: 5P -12.859175517 Ry :4FF001: 4F* -26.406522446 Ry :4F 001: 4F -25.596974311 Ry :5DD001: 5D* -6.256026088 Ry :5D 001: 5D -5.661048370 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.244524395 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16718.277964 0.000000 34740268.736397 34756987.014361 :RTO002: 2 15.254718 0.000000 304.075455 319.330174 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9343344 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3719416 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6904050 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99668 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9172060 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3946448 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6881492 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0267005 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0053000 :DIS : CHARGE DISTANCE ( 0.0267005 for atom 1 spin 1) 0.0160002 :BIG check (qbig,qrms,qtot) 0.890D-02 0.136D-01 0.160D-01 :REDuction and QMX before broyd: 1.0087 1.0087 0.1836 :PLANE: INTERSTITAL DISTANCE 0.0199758 :DIRB : |BROYD|= 0.764D-01 |PRATT|= 0.360D-01 ANGLE= 73.2 DEGREES MSR1 MIXING SCHEME WITH 0.180 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9171897 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3920484 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6907619 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04476571 ------- UO.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55244E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95828E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6288536E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6288536E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5319833E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5319833E-02 :DEN : DENSITY INTEGRALS = -20851.80476224 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.95505 -3.95505 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32108 -3.95505 -1.36603 v5,v5c,v5x -5.32108 -3.95505 -1.36603 :VZERY:v0,v0c,v0x -0.88472 0.00000 -0.88472 v5,v5c,v5x -0.88472 0.00000 -0.88472 :VZERX:v0,v0c,v0x -0.88472 0.00000 -0.88472 v5,v5c,v5x -0.88472 0.00000 -0.88472 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1540 E(BOTTOM)= -2.557 E(TOP)= -1.751 LOCAL ORBITAL :E1_0001: E( 1)= -0.2120 E(BOTTOM)= -1.060 E(TOP)= 0.636 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7900 E(BOTTOM)= 0.790 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4260 E(BOTTOM)= -0.852 E(TOP)= 0.000 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1202052 -0.3894098 -0.2364996 -0.2364996 -0.2364996 :EIG00006: 0.6908034 0.6908034 0.6908034 1.0359409 1.0636514 :EIG00011: 1.1542455 1.1542455 1.1542455 1.1969443 1.1969443 :EIG00016: 1.1969443 1.2443681 1.2443681 1.2443681 1.3820761 :EIG00021: 1.3820761 1.9517682 2.9331398 2.9331398 2.9331398 :EIG00026: 3.0877359 3.0877359 3.0877359 3.2787676 3.3351828 :EIG00031: 3.3351828 3.5375110 3.5375110 3.5375110 4.0630313 :EIG00036: 4.0630313 4.0630313 4.2182108 4.2182108 4.5267321 :EIG00041: 4.5267321 4.5267321 4.5511727 4.6567945 4.6567945 :EIG00046: 4.6567945 4.8378214 4.8378214 4.8378214 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1202052 -2.1202052 -0.6309430 -0.6309430 -0.3894098 -0.3894098 -0.0634291 -0.0634291 -0.0634291 -0.0634291 0.6787914 0.6787914 0.6997178 0.6997178 0.6997178 0.6997178 1.0309073 1.0309073 1.0636514 1.0636514 1.1418894 1.1418894 1.1418894 1.1418894 1.1721602 1.1721602 1.1828773 1.1828773 1.1828773 1.1828773 1.1914832 1.1914832 1.2517911 1.2517911 1.2517911 1.2517911 1.2683015 1.2683015 1.3842241 1.3842241 1.3842241 1.3842241 1.9524024 1.9524024 2.9241915 2.9241915 2.9350811 2.9350811 2.9350811 2.9350811 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14578 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.383560 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0039 5.2514 0.7637 2.3539 0.0000 0.0000 0.0000 0.2277 0.5798 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9389 -2.0946 4.9339 -0.3306 0.0233 -0.3086 0.0101 -0.2641 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0651 0.6482 0.3175 0.7085 0.7405 0.8456 2.3438 1.0818 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.685933 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8927 4.6201 0.1370 0.0279 0.0000 0.0000 0.0000 0.0611 0.1149 0.0000 0.0000 0.0000 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: 1.8718 -0.3757 0.1813 -0.2536 0.0376 -0.3100 0.0113 -0.3708 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: 0.0210 0.7559 4.4388 0.6866 0.0994 0.9637 0.0166 0.9660 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.420320071 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.41203844144 = 11.5651583325 sum_i Sigma_oo(i)*n(i)/2= 11.6155819806 *n/2= 12.4878331183 :EORB -0.373064060465 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.433662829 Ry :2S 001: 2S -1588.618263758 Ry :2PP001: 2P* -1531.350270346 Ry :2P 001: 2P -1249.861680021 Ry :3S 001: 3S -400.007562696 Ry :3PP001: 3P* -374.078723110 Ry :3P 001: 3P -309.217387025 Ry :3DD001: 3D* -268.349947793 Ry :3D 001: 3D -255.200014941 Ry :4S 001: 4S -100.937078631 Ry :4PP001: 4P* -89.273608225 Ry :4P 001: 4P -72.364041938 Ry :4DD001: 4D* -53.845781702 Ry :4D 001: 4D -50.738055176 Ry :5S 001: 5S -21.382213085 Ry :5PP001: 5P* -16.862857827 Ry :5P 001: 5P -12.862021170 Ry :4FF001: 4F* -26.409923900 Ry :4F 001: 4F -25.600363636 Ry :5DD001: 5D* -6.258706673 Ry :5D 001: 5D -5.663679515 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.243960083 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16722.103102 0.000000 34740271.398423 34756993.501524 :RTO002: 2 15.250160 0.000000 304.075371 319.325532 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9304851 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3802669 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6859333 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99669 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9171897 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3920484 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6907619 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0179797 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0065080 :DIS : CHARGE DISTANCE ( 0.0179797 for atom 1 spin 1) 0.0122438 :BIG check (qbig,qrms,qtot) 0.599D-02 0.956D-02 0.122D-01 :REDuction and QMX before broyd: 1.0042 1.0042 0.1877 :PLANE: INTERSTITAL DISTANCE 0.0251831 :DIRB : |BROYD|= 0.338D-01 |PRATT|= 0.280D-01 ANGLE= 78.1 DEGREES MSR1 MIXING SCHEME WITH 0.184 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9159540 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3933196 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6907264 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04512298 ------- UO.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55272E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95849E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6251683E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6251683E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5361813E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5361813E-02 :DEN : DENSITY INTEGRALS = -20851.58457204 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.95560 -3.95560 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32188 -3.95560 -1.36628 v5,v5c,v5x -5.32188 -3.95560 -1.36628 :VZERY:v0,v0c,v0x -0.88473 0.00000 -0.88473 v5,v5c,v5x -0.88473 0.00000 -0.88473 :VZERX:v0,v0c,v0x -0.88473 0.00000 -0.88473 v5,v5c,v5x -0.88473 0.00000 -0.88473 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1540 E(BOTTOM)= -2.557 E(TOP)= -1.751 LOCAL ORBITAL :E1_0001: E( 1)= -0.2120 E(BOTTOM)= -1.060 E(TOP)= 0.636 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7900 E(BOTTOM)= 0.790 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4270 E(BOTTOM)= -0.854 E(TOP)= 0.000 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1202076 -0.3898312 -0.2364499 -0.2364499 -0.2364499 :EIG00006: 0.6904452 0.6904452 0.6904452 1.0358071 1.0636695 :EIG00011: 1.1543472 1.1543472 1.1543472 1.1968166 1.1968166 :EIG00016: 1.1968166 1.2441097 1.2441097 1.2441097 1.3821710 :EIG00021: 1.3821710 1.9517449 2.9330371 2.9330371 2.9330371 :EIG00026: 3.0877514 3.0877514 3.0877514 3.2787815 3.3353726 :EIG00031: 3.3353726 3.5374241 3.5374241 3.5374241 4.0630655 :EIG00036: 4.0630655 4.0630655 4.2181982 4.2181982 4.5268700 :EIG00041: 4.5268700 4.5268700 4.5510801 4.6569070 4.6569070 :EIG00046: 4.6569070 4.8378737 4.8378737 4.8378737 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1202076 -2.1202076 -0.6309002 -0.6309002 -0.3898312 -0.3898312 -0.0633801 -0.0633801 -0.0633800 -0.0633800 0.6784265 0.6784265 0.6993666 0.6993666 0.6993666 0.6993666 1.0307694 1.0307694 1.0636695 1.0636695 1.1419910 1.1419910 1.1419910 1.1419910 1.1722622 1.1722622 1.1827031 1.1827031 1.1827031 1.1827031 1.1913572 1.1913572 1.2515729 1.2515729 1.2515729 1.2515729 1.2680561 1.2680561 1.3843192 1.3843192 1.3843192 1.3843192 1.9523789 1.9523789 2.9241241 2.9241241 2.9349672 2.9349672 2.9349672 2.9349672 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14571 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.383625 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0039 5.2513 0.7631 2.3547 0.0000 0.0000 0.0000 0.2275 0.5794 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9389 -2.0946 4.9339 -0.3305 0.0233 -0.3089 0.0101 -0.2644 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0650 0.6480 0.3175 0.7081 0.7398 0.8459 2.3446 1.0817 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.687442 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8928 4.6216 0.1369 0.0279 0.0000 0.0000 0.0000 0.0611 0.1148 0.0000 0.0000 0.0000 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: 1.8719 -0.3762 0.1814 -0.2535 0.0376 -0.3100 0.0113 -0.3707 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: 0.0210 0.7557 4.4402 0.6862 0.0993 0.9640 0.0166 0.9660 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.417616034 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.41203844144 = 11.5651583325 sum_i Sigma_oo(i)*n(i)/2= 11.6155819806 *n/2= 12.4878331183 :EORB -0.373064060465 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.439066401 Ry :2S 001: 2S -1588.623147287 Ry :2PP001: 2P* -1531.355283960 Ry :2P 001: 2P -1249.866570009 Ry :3S 001: 3S -400.011480050 Ry :3PP001: 3P* -374.082726078 Ry :3P 001: 3P -309.221222760 Ry :3DD001: 3D* -268.353981354 Ry :3D 001: 3D -255.203995803 Ry :4S 001: 4S -100.939716747 Ry :4PP001: 4P* -89.276262352 Ry :4P 001: 4P -72.366484416 Ry :4DD001: 4D* -53.848252109 Ry :4D 001: 4D -50.740463584 Ry :5S 001: 5S -21.383318292 Ry :5PP001: 5P* -16.863893846 Ry :5P 001: 5P -12.862857482 Ry :4FF001: 4F* -26.412389402 Ry :4F 001: 4F -25.602798141 Ry :5DD001: 5D* -6.259366175 Ry :5D 001: 5D -5.664287647 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.245607160 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16722.642711 0.000000 34740283.550539 34757006.193251 :RTO002: 2 15.254013 0.000000 304.076797 319.330810 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9289122 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3803333 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6874416 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99669 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9159540 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3933196 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6907264 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0165667 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0038065 :DIS : CHARGE DISTANCE ( 0.0165667 for atom 1 spin 1) 0.0101866 :BIG check (qbig,qrms,qtot) 0.552D-02 0.850D-02 0.102D-01 :REDuction and QMX before broyd: 1.0025 1.0025 0.1898 :PLANE: INTERSTITAL DISTANCE 0.0230956 :DIRB : |BROYD|= 0.231D-01 |PRATT|= 0.264D-01 ANGLE= 80.4 DEGREES MSR1 MIXING SCHEME WITH 0.187 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9157065 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3940100 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902835 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04516538 ------- UO.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55290E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95858E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6205069E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6205069E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5377689E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5377689E-02 :DEN : DENSITY INTEGRALS = -20851.41200704 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.95593 -3.95593 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32231 -3.95593 -1.36638 v5,v5c,v5x -5.32231 -3.95593 -1.36638 :VZERY:v0,v0c,v0x -0.88475 0.00000 -0.88475 v5,v5c,v5x -0.88475 0.00000 -0.88475 :VZERX:v0,v0c,v0x -0.88475 0.00000 -0.88475 v5,v5c,v5x -0.88475 0.00000 -0.88475 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1540 E(BOTTOM)= -2.557 E(TOP)= -1.751 LOCAL ORBITAL :E1_0001: E( 1)= -0.2120 E(BOTTOM)= -1.060 E(TOP)= 0.636 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7900 E(BOTTOM)= 0.790 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4270 E(BOTTOM)= -0.854 E(TOP)= 0.000 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1202836 -0.3900050 -0.2364692 -0.2364692 -0.2364692 :EIG00006: 0.6902960 0.6902960 0.6902960 1.0356420 1.0636885 :EIG00011: 1.1543900 1.1543900 1.1543900 1.1966080 1.1966080 :EIG00016: 1.1966080 1.2439118 1.2439118 1.2439118 1.3822062 :EIG00021: 1.3822062 1.9516625 2.9329895 2.9329895 2.9329895 :EIG00026: 3.0877354 3.0877354 3.0877354 3.2787896 3.3354850 :EIG00031: 3.3354850 3.5373723 3.5373723 3.5373723 4.0630486 :EIG00036: 4.0630486 4.0630486 4.2181676 4.2181676 4.5269376 :EIG00041: 4.5269376 4.5269376 4.5510147 4.6569467 4.6569467 :EIG00046: 4.6569467 4.8379090 4.8379090 4.8379090 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1202836 -2.1202836 -0.6309328 -0.6309328 -0.3900050 -0.3900050 -0.0633948 -0.0633948 -0.0633948 -0.0633948 0.6782772 0.6782772 0.6992182 0.6992182 0.6992182 0.6992182 1.0305992 1.0305992 1.0636885 1.0636885 1.1420333 1.1420333 1.1420333 1.1420333 1.1723056 1.1723056 1.1824908 1.1824908 1.1824908 1.1824908 1.1911516 1.1911516 1.2513762 1.2513762 1.2513762 1.2513762 1.2678654 1.2678654 1.3843545 1.3843545 1.3843545 1.3843545 1.9522963 1.9522963 2.9240876 2.9240876 2.9349161 2.9349161 2.9349161 2.9349161 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14561 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.384281 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0038 5.2513 0.7627 2.3558 0.0000 0.0000 0.0000 0.2274 0.5790 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9389 -2.0947 4.9339 -0.3305 0.0233 -0.3091 0.0101 -0.2645 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0650 0.6480 0.3174 0.7080 0.7394 0.8457 2.3458 1.0816 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.687871 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8928 4.6221 0.1368 0.0279 0.0000 0.0000 0.0000 0.0611 0.1148 0.0000 0.0000 0.0000 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: 1.8719 -0.3763 0.1814 -0.2535 0.0376 -0.3100 0.0113 -0.3707 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: 0.0209 0.7556 4.4407 0.6860 0.0992 0.9640 0.0166 0.9659 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.415846102 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.41203844144 = 11.5651583325 sum_i Sigma_oo(i)*n(i)/2= 11.6155819806 *n/2= 12.4878331183 :EORB -0.373064060465 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.443239061 Ry :2S 001: 2S -1588.626925035 Ry :2PP001: 2P* -1531.359161715 Ry :2P 001: 2P -1249.870352862 Ry :3S 001: 3S -400.014519804 Ry :3PP001: 3P* -374.085829991 Ry :3P 001: 3P -309.224202920 Ry :3DD001: 3D* -268.357109047 Ry :3D 001: 3D -255.207083900 Ry :4S 001: 4S -100.941835052 Ry :4PP001: 4P* -89.278392216 Ry :4P 001: 4P -72.368461238 Ry :4DD001: 4D* -53.850248354 Ry :4D 001: 4D -50.742414568 Ry :5S 001: 5S -21.384278055 Ry :5PP001: 5P* -16.864798893 Ry :5P 001: 5P -12.863604613 Ry :4FF001: 4F* -26.414376354 Ry :4F 001: 4F -25.604762517 Ry :5DD001: 5D* -6.259973408 Ry :5D 001: 5D -5.664854156 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.245878377 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16723.312027 0.000000 34740292.706405 34757016.018431 :RTO002: 2 15.255141 0.000000 304.076573 319.331714 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9278268 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3809905 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6878712 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99669 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9157065 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3940100 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902835 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0157524 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0027549 :DIS : CHARGE DISTANCE ( 0.0157524 for atom 1 spin 1) 0.0092537 :BIG check (qbig,qrms,qtot) 0.525D-02 0.800D-02 0.925D-02 :REDuction and QMX before broyd: 1.0019 1.0019 0.1908 :PLANE: INTERSTITAL DISTANCE 0.0212417 :DIRB : |BROYD|= 0.602D-02 |PRATT|= 0.258D-01 ANGLE= 22.6 DEGREES MSR1 MIXING SCHEME WITH 0.189 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9164523 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3934030 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6901447 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04522517 ------- UO.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55295E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95865E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6198488E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6198488E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5373253E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5373253E-02 :DEN : DENSITY INTEGRALS = -20851.36498665 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.95639 -3.95639 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32273 -3.95639 -1.36634 v5,v5c,v5x -5.32273 -3.95639 -1.36634 :VZERY:v0,v0c,v0x -0.88478 0.00000 -0.88478 v5,v5c,v5x -0.88478 0.00000 -0.88478 :VZERX:v0,v0c,v0x -0.88478 0.00000 -0.88478 v5,v5c,v5x -0.88478 0.00000 -0.88478 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1545 E(BOTTOM)= -2.557 E(TOP)= -1.752 LOCAL ORBITAL :E1_0001: E( 1)= -0.2120 E(BOTTOM)= -1.060 E(TOP)= 0.636 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7900 E(BOTTOM)= 0.790 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4270 E(BOTTOM)= -0.854 E(TOP)= 0.000 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1205729 -0.3899811 -0.2366674 -0.2366674 -0.2366674 :EIG00006: 0.6902871 0.6902871 0.6902871 1.0354050 1.0637018 :EIG00011: 1.1543653 1.1543653 1.1543653 1.1962370 1.1962370 :EIG00016: 1.1962370 1.2435988 1.2435988 1.2435988 1.3821451 :EIG00021: 1.3821451 1.9515585 2.9329689 2.9329689 2.9329689 :EIG00026: 3.0876835 3.0876835 3.0876835 3.2788161 3.3354691 :EIG00031: 3.3354691 3.5373018 3.5373018 3.5373018 4.0629961 :EIG00036: 4.0629961 4.0629961 4.2180981 4.2180981 4.5269033 :EIG00041: 4.5269033 4.5269033 4.5509759 4.6569035 4.6569035 :EIG00046: 4.6569035 4.8379288 4.8379288 4.8379288 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1205729 -2.1205729 -0.6311667 -0.6311667 -0.3899811 -0.3899811 -0.0635744 -0.0635744 -0.0635744 -0.0635744 0.6782767 0.6782767 0.6992023 0.6992023 0.6992023 0.6992023 1.0303547 1.0303547 1.0637018 1.0637018 1.1420059 1.1420059 1.1420059 1.1420059 1.1722837 1.1722837 1.1821337 1.1821337 1.1821337 1.1821337 1.1907870 1.1907870 1.2510507 1.2510507 1.2510507 1.2510507 1.2675537 1.2675537 1.3842945 1.3842945 1.3842945 1.3842945 1.9521919 1.9521919 2.9240639 2.9240639 2.9348964 2.9348964 2.9348964 2.9348964 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14539 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.385857 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0038 5.2515 0.7623 2.3577 0.0000 0.0000 0.0000 0.2274 0.5785 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9389 -2.0950 4.9342 -0.3307 0.0233 -0.3091 0.0101 -0.2645 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0649 0.6479 0.3173 0.7080 0.7390 0.8455 2.3476 1.0813 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.687374 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8928 4.6217 0.1368 0.0279 0.0000 0.0000 0.0000 0.0611 0.1146 0.0000 0.0000 0.0000 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: 1.8719 -0.3763 0.1813 -0.2537 0.0376 -0.3102 0.0113 -0.3709 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: 0.0209 0.7555 4.4404 0.6860 0.0992 0.9638 0.0166 0.9657 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.413410250 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.41203844144 = 11.5651583325 sum_i Sigma_oo(i)*n(i)/2= 11.6155819806 *n/2= 12.4878331183 :EORB -0.373064060465 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.443731263 Ry :2S 001: 2S -1588.627445951 Ry :2PP001: 2P* -1531.359675533 Ry :2P 001: 2P -1249.870873460 Ry :3S 001: 3S -400.015087813 Ry :3PP001: 3P* -374.086394309 Ry :3P 001: 3P -309.224773883 Ry :3DD001: 3D* -268.357672052 Ry :3D 001: 3D -255.207649203 Ry :4S 001: 4S -100.942442798 Ry :4PP001: 4P* -89.278999243 Ry :4P 001: 4P -72.369073129 Ry :4DD001: 4D* -53.850858929 Ry :4D 001: 4D -50.743026413 Ry :5S 001: 5S -21.384876942 Ry :5PP001: 5P* -16.865390766 Ry :5P 001: 5P -12.864175440 Ry :4FF001: 4F* -26.414986973 Ry :4F 001: 4F -25.605373698 Ry :5DD001: 5D* -6.260511646 Ry :5D 001: 5D -5.665382465 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.245784430 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16724.011976 0.000000 34740292.623644 34757016.635621 :RTO002: 2 15.254761 0.000000 304.076411 319.331172 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9267475 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3825678 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6873742 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99669 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9164523 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3934030 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6901447 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0135799 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0028677 :DIS : CHARGE DISTANCE ( 0.0135799 for atom 1 spin 1) 0.0082238 :BIG check (qbig,qrms,qtot) 0.453D-02 0.694D-02 0.822D-02 :REDuction and QMX before broyd: 1.0014 1.0014 0.1918 :PLANE: INTERSTITAL DISTANCE 0.0203402 :DIRB : |BROYD|= 0.378D-01 |PRATT|= 0.236D-01 ANGLE= 18.8 DEGREES MSR1 MIXING SCHEME WITH 0.190 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9203395 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3909232 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6887373 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04531262 ------- UO.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55321E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95886E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6166575E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6166575E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5352491E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5352491E-02 :DEN : DENSITY INTEGRALS = -20851.40797123 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.95873 -3.95873 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32491 -3.95873 -1.36618 v5,v5c,v5x -5.32491 -3.95873 -1.36618 :VZERY:v0,v0c,v0x -0.88499 0.00000 -0.88499 v5,v5c,v5x -0.88499 0.00000 -0.88499 :VZERX:v0,v0c,v0x -0.88499 0.00000 -0.88499 v5,v5c,v5x -0.88499 0.00000 -0.88499 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1550 E(BOTTOM)= -2.558 E(TOP)= -1.752 LOCAL ORBITAL :E1_0001: E( 1)= -0.2120 E(BOTTOM)= -1.060 E(TOP)= 0.636 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7900 E(BOTTOM)= 0.790 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4280 E(BOTTOM)= -0.854 E(TOP)= -0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1212845 -0.3903372 -0.2371484 -0.2371484 -0.2371484 :EIG00006: 0.6899400 0.6899400 0.6899400 1.0349487 1.0637739 :EIG00011: 1.1543954 1.1543954 1.1543954 1.1953482 1.1953482 :EIG00016: 1.1953482 1.2427946 1.2427946 1.2427946 1.3820188 :EIG00021: 1.3820188 1.9514916 2.9328945 2.9328945 2.9328945 :EIG00026: 3.0876105 3.0876105 3.0876105 3.2789056 3.3355065 :EIG00031: 3.3355065 3.5370880 3.5370880 3.5370880 4.0629338 :EIG00036: 4.0629338 4.0629338 4.2178279 4.2178279 4.5268333 :EIG00041: 4.5268333 4.5268333 4.5509079 4.6569000 4.6569000 :EIG00046: 4.6569000 4.8379918 4.8379918 4.8379918 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1212845 -2.1212845 -0.6317406 -0.6317406 -0.3903372 -0.3903372 -0.0640105 -0.0640105 -0.0640105 -0.0640105 0.6779384 0.6779384 0.6988491 0.6988491 0.6988491 0.6988491 1.0298775 1.0298775 1.0637739 1.0637739 1.1420276 1.1420276 1.1420276 1.1420276 1.1723219 1.1723219 1.1812615 1.1812615 1.1812615 1.1812615 1.1899175 1.1899175 1.2502282 1.2502282 1.2502282 1.2502282 1.2667576 1.2667576 1.3841720 1.3841720 1.3841720 1.3841720 1.9521237 1.9521237 2.9240172 2.9240172 2.9348128 2.9348128 2.9348128 2.9348128 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14490 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.389130 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0038 5.2518 0.7610 2.3620 0.0000 0.0000 0.0000 0.2273 0.5773 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9389 -2.0957 4.9348 -0.3311 0.0232 -0.3095 0.0101 -0.2650 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0648 0.6472 0.3170 0.7076 0.7378 0.8451 2.3519 1.0806 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.687633 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8928 4.6222 0.1365 0.0278 0.0000 0.0000 0.0000 0.0611 0.1144 0.0000 0.0000 0.0000 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: 1.8720 -0.3767 0.1812 -0.2541 0.0376 -0.3106 0.0113 -0.3713 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: 0.0208 0.7549 4.4410 0.6856 0.0990 0.9634 0.0166 0.9653 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.405066286 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.41203844144 = 11.5651583325 sum_i Sigma_oo(i)*n(i)/2= 11.6155819806 *n/2= 12.4878331183 :EORB -0.373064060465 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.440535314 Ry :2S 001: 2S -1588.624747506 Ry :2PP001: 2P* -1531.356854252 Ry :2P 001: 2P -1249.868169810 Ry :3S 001: 3S -400.013319830 Ry :3PP001: 3P* -374.084543168 Ry :3P 001: 3P -309.223087988 Ry :3DD001: 3D* -268.355791796 Ry :3D 001: 3D -255.205820433 Ry :4S 001: 4S -100.941982536 Ry :4PP001: 4P* -89.278522197 Ry :4P 001: 4P -72.368810360 Ry :4DD001: 4D* -53.850563619 Ry :4D 001: 4D -50.742792238 Ry :5S 001: 5S -21.385714692 Ry :5PP001: 5P* -16.866263767 Ry :5P 001: 5P -12.865146092 Ry :4FF001: 4F* -26.414681361 Ry :4F 001: 4F -25.605098378 Ry :5DD001: 5D* -6.261521663 Ry :5D 001: 5D -5.666402148 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.246615742 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16725.351280 0.000000 34740281.898192 34757007.249473 :RTO002: 2 15.256619 0.000000 304.077138 319.333757 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9232153 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3858424 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6876331 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99669 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9203395 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3909232 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6887373 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0065903 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012279 :DIS : CHARGE DISTANCE ( 0.0065903 for atom 1 spin 1) 0.0039091 :BIG check (qbig,qrms,qtot) 0.220D-02 0.335D-02 0.391D-02 :REDuction and QMX before broyd: 1.0002 1.0002 0.1961 :PLANE: INTERSTITAL DISTANCE 0.0139427 :DIRB : |BROYD|= 0.397D-01 |PRATT|= 0.128D-01 ANGLE= 23.1 DEGREES MSR1 MIXING SCHEME WITH 0.193 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9231864 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3893627 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6874509 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04549643 ------- UO.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55344E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95901E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6121149E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6121149E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5340358E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5340358E-02 :DEN : DENSITY INTEGRALS = -20851.53288212 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.96041 -3.96041 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32658 -3.96041 -1.36618 v5,v5c,v5x -5.32658 -3.96041 -1.36618 :VZERY:v0,v0c,v0x -0.88515 0.00000 -0.88515 v5,v5c,v5x -0.88515 0.00000 -0.88515 :VZERX:v0,v0c,v0x -0.88515 0.00000 -0.88515 v5,v5c,v5x -0.88515 0.00000 -0.88515 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1555 E(BOTTOM)= -2.558 E(TOP)= -1.753 LOCAL ORBITAL :E1_0001: E( 1)= -0.2120 E(BOTTOM)= -1.060 E(TOP)= 0.636 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7900 E(BOTTOM)= 0.790 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4280 E(BOTTOM)= -0.854 E(TOP)= -0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1214804 -0.3906624 -0.2372726 -0.2372726 -0.2372726 :EIG00006: 0.6896765 0.6896765 0.6896765 1.0349262 1.0638622 :EIG00011: 1.1544908 1.1544908 1.1544908 1.1950944 1.1950944 :EIG00016: 1.1950944 1.2425872 1.2425872 1.2425872 1.3820221 :EIG00021: 1.3820221 1.9516326 2.9329127 2.9329127 2.9329127 :EIG00026: 3.0876655 3.0876655 3.0876655 3.2789738 3.3356180 :EIG00031: 3.3356180 3.5370402 3.5370402 3.5370402 4.0630035 :EIG00036: 4.0630035 4.0630035 4.2177334 4.2177334 4.5268378 :EIG00041: 4.5268378 4.5268378 4.5509216 4.6569917 4.6569917 :EIG00046: 4.6569917 4.8380694 4.8380694 4.8380694 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1214804 -2.1214804 -0.6318959 -0.6318959 -0.3906624 -0.3906624 -0.0641213 -0.0641213 -0.0641213 -0.0641213 0.6776705 0.6776705 0.6985899 0.6985899 0.6985899 0.6985899 1.0298460 1.0298460 1.0638622 1.0638622 1.1421190 1.1421190 1.1421190 1.1421190 1.1724210 1.1724210 1.1810184 1.1810184 1.1810184 1.1810184 1.1896732 1.1896732 1.2500071 1.2500071 1.2500071 1.2500071 1.2665553 1.2665553 1.3841773 1.3841773 1.3841773 1.3841773 1.9522641 1.9522641 2.9240635 2.9240635 2.9348217 2.9348217 2.9348217 2.9348217 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.389768 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0037 5.2519 0.7605 2.3631 0.0000 0.0000 0.0000 0.2271 0.5768 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9389 -2.0959 4.9350 -0.3312 0.0232 -0.3098 0.0101 -0.2654 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0648 0.6471 0.3168 0.7074 0.7373 0.8450 2.3531 1.0805 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.688603 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8928 4.6232 0.1365 0.0278 0.0000 0.0000 0.0000 0.0611 0.1143 0.0000 0.0000 0.0000 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: 1.8720 -0.3770 0.1812 -0.2541 0.0376 -0.3107 0.0113 -0.3714 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: 0.0208 0.7546 4.4420 0.6854 0.0989 0.9634 0.0166 0.9653 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.401687008 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.41203844144 = 11.5651583325 sum_i Sigma_oo(i)*n(i)/2= 11.6155819806 *n/2= 12.4878331183 :EORB -0.373064060465 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.436613166 Ry :2S 001: 2S -1588.621238225 Ry :2PP001: 2P* -1531.353245165 Ry :2P 001: 2P -1249.864656785 Ry :3S 001: 3S -400.010582545 Ry :3PP001: 3P* -374.081734729 Ry :3P 001: 3P -309.220424396 Ry :3DD001: 3D* -268.352959854 Ry :3D 001: 3D -255.203032523 Ry :4S 001: 4S -100.940459338 Ry :4PP001: 4P* -89.276984030 Ry :4P 001: 4P -72.367477701 Ry :4DD001: 4D* -53.849200531 Ry :4D 001: 4D -50.741487581 Ry :5S 001: 5S -21.385476561 Ry :5PP001: 5P* -16.866073594 Ry :5P 001: 5P -12.865091003 Ry :4FF001: 4F* -26.413301232 Ry :4F 001: 4F -25.603747273 Ry :5DD001: 5D* -6.261567352 Ry :5D 001: 5D -5.666475996 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.247595100 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16725.362078 0.000000 34740271.670578 34756997.032655 :RTO002: 2 15.258959 0.000000 304.078966 319.337924 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9216083 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3864795 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6886028 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99669 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9231864 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3893627 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6874509 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028997 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011059 :DIS : CHARGE DISTANCE ( 0.0028997 for atom 1 spin 1) 0.0020028 :BIG check (qbig,qrms,qtot) 0.967D-03 0.155D-02 0.200D-02 :REDuction and QMX before broyd: 1.0000 1.0000 0.1980 :PLANE: INTERSTITAL DISTANCE 0.0065895 :DIRB : |BROYD|= 0.245D-01 |PRATT|= 0.563D-02 ANGLE= 40.7 DEGREES MSR1 MIXING SCHEME WITH 0.196 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9258330 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3870796 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6870874 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04553674 ------- UO.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55357E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95925E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6101195E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6101195E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5323594E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5323594E-02 :DEN : DENSITY INTEGRALS = -20851.42498469 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.96193 -3.96193 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32802 -3.96193 -1.36609 v5,v5c,v5x -5.32802 -3.96193 -1.36609 :VZERY:v0,v0c,v0x -0.88528 0.00000 -0.88528 v5,v5c,v5x -0.88528 0.00000 -0.88528 :VZERX:v0,v0c,v0x -0.88528 0.00000 -0.88528 v5,v5c,v5x -0.88528 0.00000 -0.88528 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1565 E(BOTTOM)= -2.559 E(TOP)= -1.754 LOCAL ORBITAL :E1_0001: E( 1)= -0.2130 E(BOTTOM)= -1.060 E(TOP)= 0.634 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7900 E(BOTTOM)= 0.790 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4280 E(BOTTOM)= -0.854 E(TOP)= -0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1223500 -0.3904974 -0.2378743 -0.2378743 -0.2378743 :EIG00006: 0.6897312 0.6897312 0.6897312 1.0342699 1.0639287 :EIG00011: 1.1544235 1.1544235 1.1544235 1.1939958 1.1939958 :EIG00016: 1.1939958 1.2417013 1.2417013 1.2417013 1.3818392 :EIG00021: 1.3818392 1.9513716 2.9329019 2.9329019 2.9329019 :EIG00026: 3.0875443 3.0875443 3.0875443 3.2790815 3.3355682 :EIG00031: 3.3355682 3.5368666 3.5368666 3.5368666 4.0628786 :EIG00036: 4.0628786 4.0628786 4.2175669 4.2175669 4.5267266 :EIG00041: 4.5267266 4.5267266 4.5508386 4.6568700 4.6568700 :EIG00046: 4.6568700 4.8381627 4.8381627 4.8381627 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1223500 -2.1223500 -0.6326060 -0.6326060 -0.3904974 -0.3904974 -0.0646656 -0.0646656 -0.0646656 -0.0646656 0.6777522 0.6777522 0.6986219 0.6986219 0.6986219 0.6986219 1.0291665 1.0291665 1.0639287 1.0639287 1.1420429 1.1420429 1.1420429 1.1420429 1.1723626 1.1723626 1.1799739 1.1799739 1.1799739 1.1799739 1.1885948 1.1885948 1.2490720 1.2490720 1.2490720 1.2490720 1.2656704 1.2656704 1.3839980 1.3839980 1.3839980 1.3839980 1.9520019 1.9520019 2.9240388 2.9240388 2.9348150 2.9348150 2.9348150 2.9348150 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14420 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.394722 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0037 5.2523 0.7594 2.3688 0.0000 0.0000 0.0000 0.2273 0.5754 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9390 -2.0968 4.9359 -0.3318 0.0232 -0.3099 0.0101 -0.2655 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0647 0.6467 0.3164 0.7074 0.7362 0.8445 2.3587 1.0797 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.686832 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8927 4.6219 0.1362 0.0278 0.0000 0.0000 0.0000 0.0610 0.1140 0.0000 0.0000 0.0000 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: 1.8720 -0.3768 0.1809 -0.2547 0.0375 -0.3112 0.0113 -0.3719 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: 0.0207 0.7537 4.4409 0.6853 0.0987 0.9629 0.0165 0.9648 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.395075102 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.41203844144 = 11.5651583325 sum_i Sigma_oo(i)*n(i)/2= 11.6155819806 *n/2= 12.4878331183 :EORB -0.373064060465 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.437404032 Ry :2S 001: 2S -1588.622191464 Ry :2PP001: 2P* -1531.354159887 Ry :2P 001: 2P -1249.865608254 Ry :3S 001: 3S -400.011766905 Ry :3PP001: 3P* -374.082901557 Ry :3P 001: 3P -309.221621779 Ry :3DD001: 3D* -268.354121838 Ry :3D 001: 3D -255.204205347 Ry :4S 001: 4S -100.941830582 Ry :4PP001: 4P* -89.278352424 Ry :4P 001: 4P -72.368877880 Ry :4DD001: 4D* -53.850596517 Ry :4D 001: 4D -50.742892993 Ry :5S 001: 5S -21.387028383 Ry :5PP001: 5P* -16.867619567 Ry :5P 001: 5P -12.866617041 Ry :4FF001: 4F* -26.414703927 Ry :4F 001: 4F -25.605154235 Ry :5DD001: 5D* -6.263037577 Ry :5D 001: 5D -5.667928429 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.247396918 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16727.267509 0.000000 34740269.953296 34756997.220805 :RTO002: 2 15.257282 0.000000 304.079599 319.336881 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9184250 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3914356 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6868322 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99669 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9258330 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3870796 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6870874 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0049726 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009525 :DIS : CHARGE DISTANCE ( 0.0049726 for atom 1 spin 1) 0.0029625 :BIG check (qbig,qrms,qtot) 0.166D-02 0.253D-02 0.296D-02 :REDuction and QMX before broyd: 1.0001 1.0001 0.1971 :PLANE: INTERSTITAL DISTANCE 0.0051754 :DIRB : |BROYD|= 0.172D-01 |PRATT|= 0.785D-02 ANGLE= 40.8 DEGREES MSR1 MIXING SCHEME WITH 0.196 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9237862 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3887797 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6874340 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04581869 ------- UO.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55349E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95911E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6107777E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6107777E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5339566E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5339566E-02 :DEN : DENSITY INTEGRALS = -20851.48166505 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.96084 -3.96084 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32705 -3.96084 -1.36621 v5,v5c,v5x -5.32705 -3.96084 -1.36621 :VZERY:v0,v0c,v0x -0.88519 0.00000 -0.88519 v5,v5c,v5x -0.88519 0.00000 -0.88519 :VZERX:v0,v0c,v0x -0.88519 0.00000 -0.88519 v5,v5c,v5x -0.88519 0.00000 -0.88519 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1555 E(BOTTOM)= -2.558 E(TOP)= -1.753 LOCAL ORBITAL :E1_0001: E( 1)= -0.2120 E(BOTTOM)= -1.060 E(TOP)= 0.636 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7900 E(BOTTOM)= 0.790 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4280 E(BOTTOM)= -0.854 E(TOP)= -0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1216989 -0.3905536 -0.2374207 -0.2374207 -0.2374207 :EIG00006: 0.6897475 0.6897475 0.6897475 1.0347647 1.0639004 :EIG00011: 1.1544837 1.1544837 1.1544837 1.1948042 1.1948042 :EIG00016: 1.1948042 1.2423776 1.2423776 1.2423776 1.3819881 :EIG00021: 1.3819881 1.9515733 2.9329421 2.9329421 2.9329421 :EIG00026: 3.0876554 3.0876554 3.0876554 3.2790207 3.3356263 :EIG00031: 3.3356263 3.5370201 3.5370201 3.5370201 4.0629920 :EIG00036: 4.0629920 4.0629920 4.2177306 4.2177306 4.5268220 :EIG00041: 4.5268220 4.5268220 4.5509111 4.6569703 4.6569703 :EIG00046: 4.6569703 4.8381241 4.8381241 4.8381241 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1216989 -2.1216989 -0.6320730 -0.6320730 -0.3905536 -0.3905536 -0.0642539 -0.0642539 -0.0642539 -0.0642539 0.6777501 0.6777501 0.6986534 0.6986534 0.6986534 0.6986534 1.0296780 1.0296780 1.0639004 1.0639004 1.1421095 1.1421095 1.1421095 1.1421095 1.1724163 1.1724163 1.1807495 1.1807495 1.1807495 1.1807495 1.1893887 1.1893887 1.2497780 1.2497780 1.2497780 1.2497780 1.2663453 1.2663453 1.3841442 1.3841442 1.3841442 1.3841442 1.9522044 1.9522044 2.9240849 2.9240849 2.9348535 2.9348535 2.9348535 2.9348535 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14923 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.366674 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0041 5.2524 0.7727 2.3267 0.0000 0.0000 0.0000 0.2275 0.5903 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9389 -2.0962 4.9353 -0.3314 0.0232 -0.3098 0.0101 -0.2653 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0652 0.6479 0.3171 0.7076 0.7495 0.8471 2.3167 1.0811 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.695777 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8931 4.6289 0.1376 0.0279 0.0000 0.0000 0.0000 0.0610 0.1160 0.0000 0.0000 0.0000 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: 1.8720 -0.3769 0.1811 -0.2543 0.0376 -0.3108 0.0113 -0.3715 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: 0.0211 0.7541 4.4477 0.6864 0.1001 0.9632 0.0167 0.9650 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.402981742 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.53895654178 = 11.6431920585 sum_i Sigma_oo(i)*n(i)/2= 11.7694710125 *n/2= 12.6838319416 :EORB -0.378141400397 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.437547605 Ry :2S 001: 2S -1588.622142104 Ry :2PP001: 2P* -1531.354158348 Ry :2P 001: 2P -1249.865561176 Ry :3S 001: 3S -400.011383525 Ry :3PP001: 3P* -374.082546175 Ry :3P 001: 3P -309.221213592 Ry :3DD001: 3D* -268.353776273 Ry :3D 001: 3D -255.203842470 Ry :4S 001: 4S -100.941074872 Ry :4PP001: 4P* -89.277601874 Ry :4P 001: 4P -72.368068510 Ry :4DD001: 4D* -53.849796061 Ry :4D 001: 4D -50.742075527 Ry :5S 001: 5S -21.385931180 Ry :5PP001: 5P* -16.866521207 Ry :5P 001: 5P -12.865517392 Ry :4FF001: 4F* -26.413900505 Ry :4F 001: 4F -25.604342538 Ry :5DD001: 5D* -6.261969099 Ry :5D 001: 5D -5.666870125 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.247561565 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16730.082192 0.000000 34740272.995383 34757003.077576 :RTO002: 2 15.262526 0.000000 304.079710 319.342236 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9375278 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3633869 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6957767 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99669 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9237862 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3887797 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6874340 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0259045 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0063424 :DIS : CHARGE DISTANCE ( 0.0259045 for atom 1 spin 1) 0.0161235 :BIG check (qbig,qrms,qtot) 0.863D-02 0.133D-01 0.161D-01 :REDuction and QMX before broyd: 1.0089 1.0089 0.1835 :PLANE: INTERSTITAL DISTANCE 0.0154604 :DIRB : |BROYD|= 0.113D-01 |PRATT|= 0.373D-01 ANGLE= 33.0 DEGREES MSR1 MIXING SCHEME WITH 0.183 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9251551 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3874074 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6874375 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04824210 ------- UO.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55355E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95927E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6105628E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6105628E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5331165E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5331165E-02 :DEN : DENSITY INTEGRALS = -20851.39141963 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.96168 -3.96168 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32784 -3.96168 -1.36616 v5,v5c,v5x -5.32784 -3.96168 -1.36616 :VZERY:v0,v0c,v0x -0.88526 0.00000 -0.88526 v5,v5c,v5x -0.88526 0.00000 -0.88526 :VZERX:v0,v0c,v0x -0.88526 0.00000 -0.88526 v5,v5c,v5x -0.88526 0.00000 -0.88526 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1565 E(BOTTOM)= -2.559 E(TOP)= -1.754 LOCAL ORBITAL :E1_0001: E( 1)= -0.2130 E(BOTTOM)= -1.060 E(TOP)= 0.634 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7900 E(BOTTOM)= 0.790 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4280 E(BOTTOM)= -0.854 E(TOP)= -0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1222905 -0.3904295 -0.2378318 -0.2378318 -0.2378318 :EIG00006: 0.6897885 0.6897885 0.6897885 1.0342979 1.0639266 :EIG00011: 1.1544223 1.1544223 1.1544223 1.1940642 1.1940642 :EIG00016: 1.1940642 1.2417596 1.2417596 1.2417596 1.3818578 :EIG00021: 1.3818578 1.9513689 2.9329152 2.9329152 2.9329152 :EIG00026: 3.0875575 3.0875575 3.0875575 3.2790818 3.3355726 :EIG00031: 3.3355726 3.5368910 3.5368910 3.5368910 4.0628926 :EIG00036: 4.0628926 4.0628926 4.2176182 4.2176182 4.5267434 :EIG00041: 4.5267434 4.5267434 4.5508423 4.6568715 4.6568715 :EIG00046: 4.6568715 4.8381721 4.8381721 4.8381721 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1222905 -2.1222905 -0.6325563 -0.6325563 -0.3904295 -0.3904295 -0.0646263 -0.0646263 -0.0646263 -0.0646263 0.6778102 0.6778102 0.6986784 0.6986784 0.6986784 0.6986784 1.0291962 1.0291962 1.0639266 1.0639266 1.1420424 1.1420424 1.1420424 1.1420424 1.1723607 1.1723607 1.1800399 1.1800399 1.1800399 1.1800399 1.1886615 1.1886615 1.2491331 1.2491331 1.2491331 1.2491331 1.2657279 1.2657279 1.3840162 1.3840162 1.3840162 1.3840162 1.9519993 1.9519993 2.9240478 2.9240478 2.9348296 2.9348296 2.9348296 2.9348296 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14879 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.369855 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0042 5.2527 0.7720 2.3304 0.0000 0.0000 0.0000 0.2276 0.5893 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9390 -2.0968 4.9359 -0.3317 0.0232 -0.3098 0.0101 -0.2654 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0652 0.6480 0.3168 0.7076 0.7488 0.8467 2.3203 1.0805 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.694573 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8931 4.6279 0.1375 0.0279 0.0000 0.0000 0.0000 0.0609 0.1158 0.0000 0.0000 0.0000 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: 1.8720 -0.3768 0.1809 -0.2546 0.0375 -0.3111 0.0113 -0.3718 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: 0.0211 0.7542 4.4470 0.6863 0.0999 0.9628 0.0166 0.9646 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.398484811 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.53895654178 = 11.6431920585 sum_i Sigma_oo(i)*n(i)/2= 11.7694710125 *n/2= 12.6838319416 :EORB -0.378141400397 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.438504853 Ry :2S 001: 2S -1588.623173370 Ry :2PP001: 2P* -1531.355171525 Ry :2P 001: 2P -1249.866591441 Ry :3S 001: 3S -400.012511146 Ry :3PP001: 3P* -374.083667763 Ry :3P 001: 3P -309.222343511 Ry :3DD001: 3D* -268.354896018 Ry :3D 001: 3D -255.204965960 Ry :4S 001: 4S -100.942214326 Ry :4PP001: 4P* -89.278740736 Ry :4P 001: 4P -72.369208206 Ry :4DD001: 4D* -53.850935862 Ry :4D 001: 4D -50.743215877 Ry :5S 001: 5S -21.387062563 Ry :5PP001: 5P* -16.867642749 Ry :5P 001: 5P -12.866608892 Ry :4FF001: 4F* -26.415047725 Ry :4F 001: 4F -25.605489767 Ry :5DD001: 5D* -6.263008033 Ry :5D 001: 5D -5.667892845 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.247470829 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16731.652440 0.000000 34740272.823496 34757004.475936 :RTO002: 2 15.261756 0.000000 304.080045 319.341801 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9355508 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3665696 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6945726 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99669 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9251551 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3874074 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6874375 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0212791 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0054204 :DIS : CHARGE DISTANCE ( 0.0212791 for atom 1 spin 1) 0.0133497 :BIG check (qbig,qrms,qtot) 0.709D-02 0.110D-01 0.133D-01 :REDuction and QMX before broyd: 1.0054 1.0054 0.1865 :PLANE: INTERSTITAL DISTANCE 0.0130417 :DIRB : |BROYD|= 0.497D-01 |PRATT|= 0.311D-01 ANGLE= 24.4 DEGREES MSR1 MIXING SCHEME WITH 0.185 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9307765 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3812392 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6879843 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04841637 ------- UO.scf0 -------- --------- :ITE054: 54. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55377E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95997E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6122331E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6122331E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5299556E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5299556E-02 :DEN : DENSITY INTEGRALS = -20850.94763883 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.96534 -3.96534 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33123 -3.96534 -1.36589 v5,v5c,v5x -5.33123 -3.96534 -1.36589 :VZERY:v0,v0c,v0x -0.88555 0.00000 -0.88555 v5,v5c,v5x -0.88555 0.00000 -0.88555 :VZERX:v0,v0c,v0x -0.88555 0.00000 -0.88555 v5,v5c,v5x -0.88555 0.00000 -0.88555 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1590 E(BOTTOM)= -2.561 E(TOP)= -1.757 LOCAL ORBITAL :E1_0001: E( 1)= -0.2150 E(BOTTOM)= -1.062 E(TOP)= 0.632 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7850 E(BOTTOM)= 0.785 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4260 E(BOTTOM)= -0.852 E(TOP)= 0.000 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1250538 -0.3896994 -0.2397558 -0.2397558 -0.2397558 :EIG00006: 0.6900922 0.6900922 0.6900922 1.0321123 1.0640512 :EIG00011: 1.1541148 1.1541148 1.1541148 1.1906684 1.1906684 :EIG00016: 1.1906684 1.2389155 1.2389155 1.2389155 1.3812369 :EIG00021: 1.3812369 1.9506512 2.9331927 2.9331927 2.9331927 :EIG00026: 3.0870932 3.0870932 3.0870932 3.2793729 3.3352813 :EIG00031: 3.3352813 3.5363293 3.5363293 3.5363293 4.0631929 :EIG00036: 4.0631929 4.0631929 4.2171229 4.2171229 4.5263709 :EIG00041: 4.5263709 4.5263709 4.5504995 4.6563938 4.6563938 :EIG00046: 4.6563938 4.8383931 4.8383931 4.8383931 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1250538 -2.1250538 -0.6348186 -0.6348186 -0.3896994 -0.3896994 -0.0663696 -0.0663696 -0.0663696 -0.0663696 0.6782071 0.6782071 0.6989037 0.6989037 0.6989037 0.6989037 1.0269469 1.0269469 1.0640512 1.0640512 1.1417091 1.1417091 1.1417091 1.1417091 1.1720799 1.1720799 1.1767983 1.1767983 1.1767983 1.1767983 1.1853255 1.1853255 1.2461598 1.2461598 1.2461598 1.2461598 1.2628677 1.2628677 1.3834056 1.3834056 1.3834056 1.3834056 1.9512768 1.9512768 2.9242359 2.9242359 2.9351332 2.9351332 2.9351332 2.9351332 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14679 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.384834 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0042 5.2541 0.7687 2.3472 0.0000 0.0000 0.0000 0.2281 0.5849 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9391 -2.0996 4.9386 -0.3335 0.0232 -0.3099 0.0101 -0.2655 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0651 0.6481 0.3155 0.7077 0.7455 0.8448 2.3372 1.0778 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.688472 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8927 4.6230 0.1367 0.0278 0.0000 0.0000 0.0000 0.0609 0.1148 0.0000 0.0000 0.0000 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: 1.8718 -0.3760 0.1799 -0.2563 0.0375 -0.3128 0.0113 -0.3734 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: 0.0209 0.7544 4.4431 0.6864 0.0992 0.9611 0.0165 0.9629 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.378385687 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.53895654178 = 11.6431920585 sum_i Sigma_oo(i)*n(i)/2= 11.7694710125 *n/2= 12.6838319416 :EORB -0.378141400397 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.443622074 Ry :2S 001: 2S -1588.628587090 Ry :2PP001: 2P* -1531.360511414 Ry :2P 001: 2P -1249.872000582 Ry :3S 001: 3S -400.018279642 Ry :3PP001: 3P* -374.089418340 Ry :3P 001: 3P -309.228109942 Ry :3DD001: 3D* -268.360640646 Ry :3D 001: 3D -255.210721760 Ry :4S 001: 4S -100.947810455 Ry :4PP001: 4P* -89.284336802 Ry :4P 001: 4P -72.374769308 Ry :4DD001: 4D* -53.856503937 Ry :4D 001: 4D -50.748775905 Ry :5S 001: 5S -21.392418459 Ry :5PP001: 5P* -16.872948208 Ry :5P 001: 5P -12.871755702 Ry :4FF001: 4F* -26.420659874 Ry :4F 001: 4F -25.611096639 Ry :5DD001: 5D* -6.267893786 Ry :5D 001: 5D -5.672698544 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.246698777 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16739.231208 0.000000 34740273.612586 34757012.843794 :RTO002: 2 15.256891 0.000000 304.081009 319.337900 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9266734 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3815559 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6884717 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99670 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9307765 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3812392 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6879843 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006540 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008595 :DIS : CHARGE DISTANCE ( 0.0008595 for atom 2 spin 1) 0.0007568 :BIG check (qbig,qrms,qtot) 0.287D-03 0.540D-03 0.757D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0040260 :DIRB : |BROYD|= 0.616D-02 |PRATT|= 0.337D-02 ANGLE= 24.0 DEGREES MSR1 MIXING SCHEME WITH 0.192 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9305531 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3812963 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6881506 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04926229 ------- UO.scf0 -------- --------- :ITE055: 55. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55376E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95997E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6132780E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6132780E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5303792E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5303792E-02 :DEN : DENSITY INTEGRALS = -20850.94883491 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.96535 -3.96535 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33125 -3.96535 -1.36590 v5,v5c,v5x -5.33125 -3.96535 -1.36590 :VZERY:v0,v0c,v0x -0.88554 0.00000 -0.88554 v5,v5c,v5x -0.88554 0.00000 -0.88554 :VZERX:v0,v0c,v0x -0.88554 0.00000 -0.88554 v5,v5c,v5x -0.88554 0.00000 -0.88554 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1590 E(BOTTOM)= -2.561 E(TOP)= -1.757 LOCAL ORBITAL :E1_0001: E( 1)= -0.2150 E(BOTTOM)= -1.062 E(TOP)= 0.632 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7850 E(BOTTOM)= 0.785 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4260 E(BOTTOM)= -0.852 E(TOP)= 0.000 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1250462 -0.3896869 -0.2397506 -0.2397506 -0.2397506 :EIG00006: 0.6901006 0.6901006 0.6901006 1.0321310 1.0640544 :EIG00011: 1.1541176 1.1541176 1.1541176 1.1906879 1.1906879 :EIG00016: 1.1906879 1.2389110 1.2389110 1.2389110 1.3812373 :EIG00021: 1.3812373 1.9506668 2.9331974 2.9331974 2.9331974 :EIG00026: 3.0870998 3.0870998 3.0870998 3.2793801 3.3352749 :EIG00031: 3.3352749 3.5363336 3.5363336 3.5363336 4.0631977 :EIG00036: 4.0631977 4.0631977 4.2171303 4.2171303 4.5263738 :EIG00041: 4.5263738 4.5263738 4.5505027 4.6564006 4.6564006 :EIG00046: 4.6564006 4.8383947 4.8383947 4.8383947 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1250462 -2.1250462 -0.6348126 -0.6348126 -0.3896869 -0.3896869 -0.0663647 -0.0663647 -0.0663647 -0.0663647 0.6782154 0.6782154 0.6989120 0.6989120 0.6989120 0.6989120 1.0269658 1.0269658 1.0640544 1.0640544 1.1417119 1.1417119 1.1417119 1.1417119 1.1720826 1.1720826 1.1768114 1.1768114 1.1768114 1.1768114 1.1853449 1.1853449 1.2461617 1.2461617 1.2461617 1.2461617 1.2628630 1.2628630 1.3834059 1.3834059 1.3834059 1.3834059 1.9512924 1.9512924 2.9242407 2.9242407 2.9351379 2.9351379 2.9351379 2.9351379 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14679 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.384794 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0042 5.2541 0.7687 2.3472 0.0000 0.0000 0.0000 0.2281 0.5850 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9391 -2.0996 4.9386 -0.3335 0.0232 -0.3099 0.0101 -0.2655 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0651 0.6479 0.3155 0.7077 0.7455 0.8449 2.3371 1.0778 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.688470 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8927 4.6230 0.1367 0.0278 0.0000 0.0000 0.0000 0.0609 0.1148 0.0000 0.0000 0.0000 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: 1.8718 -0.3760 0.1799 -0.2563 0.0375 -0.3128 0.0113 -0.3734 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: 0.0209 0.7544 4.4431 0.6864 0.0992 0.9611 0.0166 0.9629 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.378537945 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.53895654178 = 11.6431920585 sum_i Sigma_oo(i)*n(i)/2= 11.7694710125 *n/2= 12.6838319416 :EORB -0.378141400397 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.443607533 Ry :2S 001: 2S -1588.628582461 Ry :2PP001: 2P* -1531.360503916 Ry :2P 001: 2P -1249.871995686 Ry :3S 001: 3S -400.018285486 Ry :3PP001: 3P* -374.089424220 Ry :3P 001: 3P -309.228114350 Ry :3DD001: 3D* -268.360646309 Ry :3D 001: 3D -255.210727422 Ry :4S 001: 4S -100.947784250 Ry :4PP001: 4P* -89.284310949 Ry :4P 001: 4P -72.374738613 Ry :4DD001: 4D* -53.856474563 Ry :4D 001: 4D -50.748745450 Ry :5S 001: 5S -21.392393313 Ry :5PP001: 5P* -16.872924288 Ry :5P 001: 5P -12.871735330 Ry :4FF001: 4F* -26.420634919 Ry :4F 001: 4F -25.611071089 Ry :5DD001: 5D* -6.267876075 Ry :5D 001: 5D -5.672681617 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.246779704 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16739.209825 0.000000 34740273.612904 34757012.822729 :RTO002: 2 15.256934 0.000000 304.081159 319.338093 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9267151 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3815163 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6884695 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99670 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9305531 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3812963 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6881506 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006129 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006196 :DIS : CHARGE DISTANCE ( 0.0006196 for atom 2 spin 1) 0.0006163 :BIG check (qbig,qrms,qtot) 0.207D-03 0.436D-03 0.616D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0033232 :DIRB : |BROYD|= 0.923D-02 |PRATT|= 0.234D-02 ANGLE= 25.4 DEGREES MSR1 MIXING SCHEME WITH 0.196 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9302054 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3813871 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6884075 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04925947 ------- UO.scf0 -------- --------- :ITE056: 56. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55377E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.95999E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6146546E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6146546E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5313340E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5313340E-02 :DEN : DENSITY INTEGRALS = -20850.95350509 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.96545 -3.96545 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33140 -3.96545 -1.36595 v5,v5c,v5x -5.33140 -3.96545 -1.36595 :VZERY:v0,v0c,v0x -0.88553 0.00000 -0.88553 v5,v5c,v5x -0.88553 0.00000 -0.88553 :VZERX:v0,v0c,v0x -0.88553 0.00000 -0.88553 v5,v5c,v5x -0.88553 0.00000 -0.88553 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1590 E(BOTTOM)= -2.561 E(TOP)= -1.757 LOCAL ORBITAL :E1_0001: E( 1)= -0.2150 E(BOTTOM)= -1.062 E(TOP)= 0.632 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7850 E(BOTTOM)= 0.785 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4260 E(BOTTOM)= -0.852 E(TOP)= 0.000 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1250212 -0.3896769 -0.2397307 -0.2397307 -0.2397307 :EIG00006: 0.6901077 0.6901077 0.6901077 1.0321797 1.0640713 :EIG00011: 1.1541356 1.1541356 1.1541356 1.1907312 1.1907312 :EIG00016: 1.1907312 1.2389127 1.2389127 1.2389127 1.3812491 :EIG00021: 1.3812491 1.9507137 2.9332159 2.9332159 2.9332159 :EIG00026: 3.0871252 3.0871252 3.0871252 3.2794018 3.3352815 :EIG00031: 3.3352815 3.5363494 3.5363494 3.5363494 4.0632216 :EIG00036: 4.0632216 4.0632216 4.2171542 4.2171542 4.5263890 :EIG00041: 4.5263890 4.5263890 4.5505133 4.6564274 4.6564274 :EIG00046: 4.6564274 4.8384101 4.8384101 4.8384101 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1250212 -2.1250212 -0.6347910 -0.6347910 -0.3896769 -0.3896769 -0.0663457 -0.0663457 -0.0663457 -0.0663457 0.6782221 0.6782221 0.6989197 0.6989197 0.6989197 0.6989197 1.0270146 1.0270146 1.0640713 1.0640713 1.1417299 1.1417299 1.1417299 1.1417299 1.1721005 1.1721005 1.1768437 1.1768437 1.1768437 1.1768437 1.1853882 1.1853882 1.2461743 1.2461743 1.2461743 1.2461743 1.2628647 1.2628647 1.3834178 1.3834178 1.3834178 1.3834178 1.9513394 1.9513394 2.9242611 2.9242611 2.9351558 2.9351558 2.9351558 2.9351558 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14682 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.384704 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0042 5.2541 0.7687 2.3471 0.0000 0.0000 0.0000 0.2281 0.5850 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9391 -2.0996 4.9386 -0.3334 0.0232 -0.3099 0.0101 -0.2655 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0651 0.6479 0.3155 0.7077 0.7455 0.8449 2.3370 1.0779 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.688543 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8927 4.6231 0.1367 0.0278 0.0000 0.0000 0.0000 0.0609 0.1148 0.0000 0.0000 0.0000 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: 1.8718 -0.3760 0.1799 -0.2563 0.0375 -0.3128 0.0113 -0.3733 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: 0.0209 0.7544 4.4432 0.6864 0.0992 0.9611 0.0166 0.9629 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.378877651 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.53895654178 = 11.6431920585 sum_i Sigma_oo(i)*n(i)/2= 11.7694710125 *n/2= 12.6838319416 :EORB -0.378141400397 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.443543166 Ry :2S 001: 2S -1588.628535303 Ry :2PP001: 2P* -1531.360452145 Ry :2P 001: 2P -1249.871948160 Ry :3S 001: 3S -400.018252848 Ry :3PP001: 3P* -374.089391897 Ry :3P 001: 3P -309.228079202 Ry :3DD001: 3D* -268.360613935 Ry :3D 001: 3D -255.210694901 Ry :4S 001: 4S -100.947700229 Ry :4PP001: 4P* -89.284227537 Ry :4P 001: 4P -72.374648513 Ry :4DD001: 4D* -53.856386580 Ry :4D 001: 4D -50.748656054 Ry :5S 001: 5S -21.392323144 Ry :5PP001: 5P* -16.872857338 Ry :5P 001: 5P -12.871677477 Ry :4FF001: 4F* -26.420553902 Ry :4F 001: 4F -25.610989244 Ry :5DD001: 5D* -6.267825857 Ry :5D 001: 5D -5.672633592 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.247028657 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16739.134878 0.000000 34740273.547969 34757012.682847 :RTO002: 2 15.257198 0.000000 304.081710 319.338909 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9267312 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3814261 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6885434 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99670 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9302054 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3813871 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6884075 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005926 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001866 :DIS : CHARGE DISTANCE ( 0.0005926 for atom 1 spin 1) 0.0003896 :BIG check (qbig,qrms,qtot) 0.198D-03 0.311D-03 0.390D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0023508 :DIRB : |BROYD|= 0.140D-02 |PRATT|= 0.988D-03 ANGLE= 24.4 DEGREES MSR1 MIXING SCHEME WITH 0.198 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9301261 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3814124 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6884615 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04925691 ------- UO.scf0 -------- --------- :ITE057: 57. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55378E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96001E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6146118E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6146118E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5316594E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5316594E-02 :DEN : DENSITY INTEGRALS = -20850.95346029 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.96550 -3.96550 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33147 -3.96550 -1.36598 v5,v5c,v5x -5.33147 -3.96550 -1.36598 :VZERY:v0,v0c,v0x -0.88554 0.00000 -0.88554 v5,v5c,v5x -0.88554 0.00000 -0.88554 :VZERX:v0,v0c,v0x -0.88554 0.00000 -0.88554 v5,v5c,v5x -0.88554 0.00000 -0.88554 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1590 E(BOTTOM)= -2.561 E(TOP)= -1.757 LOCAL ORBITAL :E1_0001: E( 1)= -0.2150 E(BOTTOM)= -1.062 E(TOP)= 0.632 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7850 E(BOTTOM)= 0.785 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4260 E(BOTTOM)= -0.852 E(TOP)= 0.000 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1250103 -0.3896607 -0.2397212 -0.2397212 -0.2397212 :EIG00006: 0.6901222 0.6901222 0.6901222 1.0321948 1.0640828 :EIG00011: 1.1541448 1.1541448 1.1541448 1.1907432 1.1907432 :EIG00016: 1.1907432 1.2389228 1.2389228 1.2389228 1.3812579 :EIG00021: 1.3812579 1.9507298 2.9332310 2.9332310 2.9332310 :EIG00026: 3.0871384 3.0871384 3.0871384 3.2794132 3.3352922 :EIG00031: 3.3352922 3.5363621 3.5363621 3.5363621 4.0632354 :EIG00036: 4.0632354 4.0632354 4.2171712 4.2171712 4.5263975 :EIG00041: 4.5263975 4.5263975 4.5505203 4.6564387 4.6564387 :EIG00046: 4.6564387 4.8384226 4.8384226 4.8384226 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1250103 -2.1250103 -0.6347811 -0.6347811 -0.3896607 -0.3896607 -0.0663364 -0.0663364 -0.0663364 -0.0663364 0.6782367 0.6782367 0.6989340 0.6989340 0.6989340 0.6989340 1.0270297 1.0270297 1.0640828 1.0640828 1.1417391 1.1417391 1.1417391 1.1417391 1.1721097 1.1721097 1.1768553 1.1768553 1.1768553 1.1768553 1.1854002 1.1854002 1.2461849 1.2461849 1.2461849 1.2461849 1.2628747 1.2628747 1.3834266 1.3834266 1.3834266 1.3834266 1.9513555 1.9513555 2.9242757 2.9242757 2.9351710 2.9351710 2.9351710 2.9351710 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15021 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.366608 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0045 5.2544 0.7780 2.3190 0.0000 0.0000 0.0000 0.2282 0.5952 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9391 -2.0995 4.9386 -0.3334 0.0232 -0.3099 0.0101 -0.2655 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0653 0.6487 0.3158 0.7078 0.7548 0.8473 2.3089 1.0782 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.693970 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8929 4.6273 0.1377 0.0279 0.0000 0.0000 0.0000 0.0608 0.1162 0.0000 0.0000 0.0000 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: 1.8718 -0.3760 0.1799 -0.2563 0.0375 -0.3127 0.0113 -0.3733 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: 0.0211 0.7536 4.4473 0.6869 0.1002 0.9619 0.0166 0.9630 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.380251000 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.64504137613 = 11.7039303657 sum_i Sigma_oo(i)*n(i)/2= 11.8971513479 *n/2= 12.8187395259 :EORB -0.380259833631 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.443580524 Ry :2S 001: 2S -1588.628568249 Ry :2PP001: 2P* -1531.360486357 Ry :2P 001: 2P -1249.871981184 Ry :3S 001: 3S -400.018272371 Ry :3PP001: 3P* -374.089412835 Ry :3P 001: 3P -309.228097120 Ry :3DD001: 3D* -268.360635488 Ry :3D 001: 3D -255.210715593 Ry :4S 001: 4S -100.947694906 Ry :4PP001: 4P* -89.284222548 Ry :4P 001: 4P -72.374640266 Ry :4DD001: 4D* -53.856379018 Ry :4D 001: 4D -50.748647616 Ry :5S 001: 5S -21.392305671 Ry :5PP001: 5P* -16.872840195 Ry :5P 001: 5P -12.871661175 Ry :4FF001: 4F* -26.420547113 Ry :4F 001: 4F -25.610981985 Ry :5DD001: 5D* -6.267810766 Ry :5D 001: 5D -5.672618832 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.247078225 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16741.639765 0.000000 34740273.668609 34757015.308373 :RTO002: 2 15.259685 0.000000 304.081936 319.341621 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9394017 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3633296 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6939696 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99670 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9301261 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3814124 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6884615 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0190734 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0041017 :DIS : CHARGE DISTANCE ( 0.0190734 for atom 1 spin 1) 0.0115875 :BIG check (qbig,qrms,qtot) 0.636D-02 0.975D-02 0.116D-01 :REDuction and QMX before broyd: 1.0036 1.0036 0.1884 :PLANE: INTERSTITAL DISTANCE 0.0110033 :DIRB : |BROYD|= 0.233D-03 |PRATT|= 0.279D-01 ANGLE= 119.5 DEGREES MSR1 MIXING SCHEME WITH 0.188 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9301285 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3814238 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6884478 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05024376 ------- UO.scf0 -------- --------- :ITE058: 58. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55378E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96001E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6145933E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6145933E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5316364E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5316364E-02 :DEN : DENSITY INTEGRALS = -20850.95483629 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.96549 -3.96549 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33146 -3.96549 -1.36597 v5,v5c,v5x -5.33146 -3.96549 -1.36597 :VZERY:v0,v0c,v0x -0.88554 0.00000 -0.88554 v5,v5c,v5x -0.88554 0.00000 -0.88554 :VZERX:v0,v0c,v0x -0.88554 0.00000 -0.88554 v5,v5c,v5x -0.88554 0.00000 -0.88554 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1590 E(BOTTOM)= -2.561 E(TOP)= -1.757 LOCAL ORBITAL :E1_0001: E( 1)= -0.2150 E(BOTTOM)= -1.062 E(TOP)= 0.632 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7850 E(BOTTOM)= 0.785 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4260 E(BOTTOM)= -0.852 E(TOP)= 0.000 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1250042 -0.3896662 -0.2397170 -0.2397170 -0.2397170 :EIG00006: 0.6901185 0.6901185 0.6901185 1.0321995 1.0640817 :EIG00011: 1.1541452 1.1541452 1.1541452 1.1907506 1.1907506 :EIG00016: 1.1907506 1.2389289 1.2389289 1.2389289 1.3812589 :EIG00021: 1.3812589 1.9507315 2.9332297 2.9332297 2.9332297 :EIG00026: 3.0871386 3.0871386 3.0871386 3.2794116 3.3352925 :EIG00031: 3.3352925 3.5363623 3.5363623 3.5363623 4.0632355 :EIG00036: 4.0632355 4.0632355 4.2171704 4.2171704 4.5263980 :EIG00041: 4.5263980 4.5263980 4.5505205 4.6564395 4.6564395 :EIG00046: 4.6564395 4.8384209 4.8384209 4.8384209 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1250042 -2.1250042 -0.6347761 -0.6347761 -0.3896662 -0.3896662 -0.0663327 -0.0663327 -0.0663327 -0.0663327 0.6782327 0.6782327 0.6989305 0.6989305 0.6989305 0.6989305 1.0270345 1.0270345 1.0640817 1.0640817 1.1417396 1.1417396 1.1417396 1.1417396 1.1721101 1.1721101 1.1768623 1.1768623 1.1768623 1.1768623 1.1854075 1.1854075 1.2461913 1.2461913 1.2461913 1.2461913 1.2628808 1.2628808 1.3834276 1.3834276 1.3834276 1.3834276 1.9513572 1.9513572 2.9242748 2.9242748 2.9351696 2.9351696 2.9351696 2.9351696 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15022 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.366586 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0045 5.2544 0.7780 2.3190 0.0000 0.0000 0.0000 0.2282 0.5952 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9391 -2.0995 4.9386 -0.3334 0.0232 -0.3099 0.0101 -0.2655 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0653 0.6485 0.3158 0.7078 0.7548 0.8473 2.3089 1.0782 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.693985 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8929 4.6273 0.1377 0.0279 0.0000 0.0000 0.0000 0.0608 0.1162 0.0000 0.0000 0.0000 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: 1.8718 -0.3760 0.1799 -0.2563 0.0375 -0.3127 0.0113 -0.3733 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: 0.0211 0.7536 4.4473 0.6869 0.1002 0.9619 0.0166 0.9630 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.380269505 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.64504137613 = 11.7039303657 sum_i Sigma_oo(i)*n(i)/2= 11.8971513479 *n/2= 12.8187395259 :EORB -0.380259833631 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.443556525 Ry :2S 001: 2S -1588.628544779 Ry :2PP001: 2P* -1531.360462754 Ry :2P 001: 2P -1249.871957712 Ry :3S 001: 3S -400.018250686 Ry :3PP001: 3P* -374.089390936 Ry :3P 001: 3P -309.228075716 Ry :3DD001: 3D* -268.360613510 Ry :3D 001: 3D -255.210693746 Ry :4S 001: 4S -100.947678055 Ry :4PP001: 4P* -89.284205640 Ry :4P 001: 4P -72.374624116 Ry :4DD001: 4D* -53.856362735 Ry :4D 001: 4D -50.748631540 Ry :5S 001: 5S -21.392292920 Ry :5PP001: 5P* -16.872827636 Ry :5P 001: 5P -12.871649189 Ry :4FF001: 4F* -26.420530628 Ry :4F 001: 4F -25.610965609 Ry :5DD001: 5D* -6.267799509 Ry :5D 001: 5D -5.672607795 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.247078519 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16741.620075 0.000000 34740273.636459 34757015.256534 :RTO002: 2 15.259708 0.000000 304.081913 319.341620 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9394072 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3633083 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6939853 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99670 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9301285 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3814238 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6884478 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0191040 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0041241 :DIS : CHARGE DISTANCE ( 0.0191040 for atom 1 spin 1) 0.0116141 :BIG check (qbig,qrms,qtot) 0.637D-02 0.977D-02 0.116D-01 :REDuction and QMX before broyd: 1.0036 1.0036 0.1883 :PLANE: INTERSTITAL DISTANCE 0.0110295 :DIRB : |BROYD|= 0.523D-01 |PRATT|= 0.279D-01 ANGLE= 49.0 DEGREES MSR1 MIXING SCHEME WITH 0.188 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9313180 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3775078 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6911742 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05024059 ------- UO.scf0 -------- --------- :ITE059: 59. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55401E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96091E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6164985E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6164985E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5344761E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5344761E-02 :DEN : DENSITY INTEGRALS = -20850.51087400 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.96799 -3.96799 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33422 -3.96799 -1.36623 v5,v5c,v5x -5.33422 -3.96799 -1.36623 :VZERY:v0,v0c,v0x -0.88569 0.00000 -0.88569 v5,v5c,v5x -0.88569 0.00000 -0.88569 :VZERX:v0,v0c,v0x -0.88569 0.00000 -0.88569 v5,v5c,v5x -0.88569 0.00000 -0.88569 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1610 E(BOTTOM)= -2.563 E(TOP)= -1.759 LOCAL ORBITAL :E1_0001: E( 1)= -0.2170 E(BOTTOM)= -1.064 E(TOP)= 0.630 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7850 E(BOTTOM)= 0.785 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4260 E(BOTTOM)= -0.852 E(TOP)= 0.000 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1270592 -0.3885135 -0.2411333 -0.2411333 -0.2411333 :EIG00006: 0.6908154 0.6908154 0.6908154 1.0305110 1.0643093 :EIG00011: 1.1539546 1.1539546 1.1539546 1.1882049 1.1882049 :EIG00016: 1.1882049 1.2367969 1.2367969 1.2367969 1.3808871 :EIG00021: 1.3808871 1.9500405 2.9333809 2.9333809 2.9333809 :EIG00026: 3.0869178 3.0869178 3.0869178 3.2797907 3.3351653 :EIG00031: 3.3351653 3.5361011 3.5361011 3.5361011 4.0630393 :EIG00036: 4.0630393 4.0630393 4.2171636 4.2171636 4.5262078 :EIG00041: 4.5262078 4.5262078 4.5503337 4.6561331 4.6561331 :EIG00046: 4.6561331 4.8387808 4.8387808 4.8387808 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1270592 -2.1270592 -0.6364515 -0.6364515 -0.3885135 -0.3885135 -0.0676066 -0.0676066 -0.0676065 -0.0676065 0.6790176 0.6790176 0.6995522 0.6995522 0.6995522 0.6995522 1.0252947 1.0252947 1.0643093 1.0643093 1.1415291 1.1415291 1.1415291 1.1415291 1.1719411 1.1719411 1.1744230 1.1744230 1.1744230 1.1744230 1.1829046 1.1829046 1.2439739 1.2439739 1.2439739 1.2439739 1.2607404 1.2607404 1.3830633 1.3830633 1.3830633 1.3830633 1.9506635 1.9506635 2.9243450 2.9243450 2.9353448 2.9353448 2.9353448 2.9353448 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14871 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.379013 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0045 5.2556 0.7757 2.3325 0.0000 0.0000 0.0000 0.2288 0.5919 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9392 -2.1016 4.9409 -0.3347 0.0232 -0.3095 0.0101 -0.2652 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0653 0.6492 0.3147 0.7083 0.7525 0.8459 2.3225 1.0762 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.687920 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8926 4.6222 0.1370 0.0278 0.0000 0.0000 0.0000 0.0607 0.1154 0.0000 0.0000 0.0000 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: 1.8716 -0.3748 0.1790 -0.2575 0.0374 -0.3139 0.0113 -0.3745 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: 0.0210 0.7542 4.4432 0.6874 0.0996 0.9606 0.0166 0.9617 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.369413940 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.64504137613 = 11.7039303657 sum_i Sigma_oo(i)*n(i)/2= 11.8971513479 *n/2= 12.8187395259 :EORB -0.380259833631 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.450649929 Ry :2S 001: 2S -1588.635521978 Ry :2PP001: 2P* -1531.367468769 Ry :2P 001: 2P -1249.878935571 Ry :3S 001: 3S -400.024846241 Ry :3PP001: 3P* -374.096032669 Ry :3P 001: 3P -309.234610011 Ry :3DD001: 3D* -268.367271636 Ry :3D 001: 3D -255.217323672 Ry :4S 001: 4S -100.953196960 Ry :4PP001: 4P* -89.289736591 Ry :4P 001: 4P -72.379977790 Ry :4DD001: 4D* -53.861744341 Ry :4D 001: 4D -50.753963916 Ry :5S 001: 5S -21.396693111 Ry :5PP001: 5P* -16.877158050 Ry :5P 001: 5P -12.875773580 Ry :4FF001: 4F* -26.425953504 Ry :4F 001: 4F -25.616362788 Ry :5DD001: 5D* -6.271660086 Ry :5D 001: 5D -5.676388804 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.247079936 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16747.977346 0.000000 34740281.925885 34757029.903232 :RTO002: 2 15.255166 0.000000 304.086598 319.341765 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9330458 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3757409 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6879205 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99671 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9313180 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3775078 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6911742 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0033280 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0029598 :DIS : CHARGE DISTANCE ( 0.0033280 for atom 1 spin 1) 0.0031439 :BIG check (qbig,qrms,qtot) 0.111D-02 0.223D-02 0.314D-02 :REDuction and QMX before broyd: 1.0001 1.0001 0.1969 :PLANE: INTERSTITAL DISTANCE 0.0117973 :DIRB : |BROYD|= 0.374D-01 |PRATT|= 0.941D-02 ANGLE= 34.9 DEGREES MSR1 MIXING SCHEME WITH 0.193 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9338388 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3768635 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6892977 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05106210 ------- UO.scf0 -------- --------- :ITE060: 60. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55403E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96074E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6128318E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6128318E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5300601E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5300601E-02 :DEN : DENSITY INTEGRALS = -20850.58896779 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.96827 -3.96827 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33421 -3.96827 -1.36594 v5,v5c,v5x -5.33421 -3.96827 -1.36594 :VZERY:v0,v0c,v0x -0.88576 0.00000 -0.88576 v5,v5c,v5x -0.88576 0.00000 -0.88576 :VZERX:v0,v0c,v0x -0.88576 0.00000 -0.88576 v5,v5c,v5x -0.88576 0.00000 -0.88576 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1610 E(BOTTOM)= -2.563 E(TOP)= -1.759 LOCAL ORBITAL :E1_0001: E( 1)= -0.2170 E(BOTTOM)= -1.064 E(TOP)= 0.630 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7850 E(BOTTOM)= 0.785 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4260 E(BOTTOM)= -0.852 E(TOP)= 0.000 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1271238 -0.3890822 -0.2411830 -0.2411830 -0.2411830 :EIG00006: 0.6903614 0.6903614 0.6903614 1.0304337 1.0642025 :EIG00011: 1.1539327 1.1539327 1.1539327 1.1880963 1.1880963 :EIG00016: 1.1880963 1.2367092 1.2367092 1.2367092 1.3808362 :EIG00021: 1.3808362 1.9499766 2.9331782 2.9331782 2.9331782 :EIG00026: 3.0868108 3.0868108 3.0868108 3.2796619 3.3351483 :EIG00031: 3.3351483 3.5359307 3.5359307 3.5359307 4.0629319 :EIG00036: 4.0629319 4.0629319 4.2168921 4.2168921 4.5261533 :EIG00041: 4.5261533 4.5261533 4.5502585 4.6560933 4.6560933 :EIG00046: 4.6560933 4.8386478 4.8386478 4.8386478 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1271238 -2.1271238 -0.6365038 -0.6365038 -0.3890822 -0.3890822 -0.0676584 -0.0676584 -0.0676584 -0.0676584 0.6785500 0.6785500 0.6991107 0.6991107 0.6991107 0.6991107 1.0252158 1.0252158 1.0642025 1.0642025 1.1415070 1.1415070 1.1415070 1.1415070 1.1719191 1.1719191 1.1743155 1.1743155 1.1743155 1.1743155 1.1827978 1.1827978 1.2438792 1.2438792 1.2438792 1.2438792 1.2606609 1.2606609 1.3830126 1.3830126 1.3830126 1.3830126 1.9505994 1.9505994 2.9241778 2.9241778 2.9351313 2.9351313 2.9351313 2.9351313 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14865 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.378270 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0045 5.2555 0.7754 2.3322 0.0000 0.0000 0.0000 0.2286 0.5918 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9392 -2.1017 4.9408 -0.3347 0.0232 -0.3099 0.0101 -0.2656 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0653 0.6487 0.3147 0.7079 0.7522 0.8458 2.3222 1.0761 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.689394 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8927 4.6236 0.1370 0.0278 0.0000 0.0000 0.0000 0.0607 0.1154 0.0000 0.0000 0.0000 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: 1.8717 -0.3754 0.1792 -0.2576 0.0374 -0.3140 0.0113 -0.3745 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: 0.0210 0.7539 4.4445 0.6870 0.0996 0.9606 0.0166 0.9617 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.364977392 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.64504137613 = 11.7039303657 sum_i Sigma_oo(i)*n(i)/2= 11.8971513479 *n/2= 12.8187395259 :EORB -0.380259833631 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.448073583 Ry :2S 001: 2S -1588.633182863 Ry :2PP001: 2P* -1531.365070691 Ry :2P 001: 2P -1249.876594138 Ry :3S 001: 3S -400.023026184 Ry :3PP001: 3P* -374.094161008 Ry :3P 001: 3P -309.232847354 Ry :3DD001: 3D* -268.365381497 Ry :3D 001: 3D -255.215465255 Ry :4S 001: 4S -100.952316202 Ry :4PP001: 4P* -89.288843981 Ry :4P 001: 4P -72.379231663 Ry :4DD001: 4D* -53.860973076 Ry :4D 001: 4D -50.753233219 Ry :5S 001: 5S -21.396579936 Ry :5PP001: 5P* -16.877063004 Ry :5P 001: 5P -12.875730823 Ry :4FF001: 4F* -26.425157549 Ry :4F 001: 4F -25.615587507 Ry :5DD001: 5D* -6.271652770 Ry :5D 001: 5D -5.676391643 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.247154345 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16747.723757 0.000000 34740275.489978 34757023.213735 :RTO002: 2 15.257161 0.000000 304.084341 319.341502 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9323153 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3749981 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6893937 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99671 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9338388 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3768635 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6892977 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029334 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006608 :DIS : CHARGE DISTANCE ( 0.0029334 for atom 1 spin 1) 0.0017971 :BIG check (qbig,qrms,qtot) 0.978D-03 0.150D-02 0.180D-02 :REDuction and QMX before broyd: 1.0000 1.0000 0.1982 :PLANE: INTERSTITAL DISTANCE 0.0072547 :DIRB : |BROYD|= 0.815D-02 |PRATT|= 0.502D-02 ANGLE= 48.7 DEGREES MSR1 MIXING SCHEME WITH 0.195 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9342933 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3761909 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6895158 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05102516 ------- UO.scf0 -------- --------- :ITE061: 61. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55411E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96089E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6129766E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6129766E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5307952E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5307952E-02 :DEN : DENSITY INTEGRALS = -20850.55081568 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.96889 -3.96889 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33487 -3.96889 -1.36598 v5,v5c,v5x -5.33487 -3.96889 -1.36598 :VZERY:v0,v0c,v0x -0.88580 0.00000 -0.88580 v5,v5c,v5x -0.88580 0.00000 -0.88580 :VZERX:v0,v0c,v0x -0.88580 0.00000 -0.88580 v5,v5c,v5x -0.88580 0.00000 -0.88580 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1615 E(BOTTOM)= -2.563 E(TOP)= -1.760 LOCAL ORBITAL :E1_0001: E( 1)= -0.2170 E(BOTTOM)= -1.064 E(TOP)= 0.630 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7850 E(BOTTOM)= 0.785 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4260 E(BOTTOM)= -0.852 E(TOP)= 0.000 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1274144 -0.3889945 -0.2413786 -0.2413786 -0.2413786 :EIG00006: 0.6904008 0.6904008 0.6904008 1.0302093 1.0642494 :EIG00011: 1.1539304 1.1539304 1.1539304 1.1877365 1.1877365 :EIG00016: 1.1877365 1.2363968 1.2363968 1.2363968 1.3808004 :EIG00021: 1.3808004 1.9499146 2.9332023 2.9332023 2.9332023 :EIG00026: 3.0867950 3.0867950 3.0867950 3.2797300 3.3351578 :EIG00031: 3.3351578 3.5358928 3.5358928 3.5358928 4.0629280 :EIG00036: 4.0629280 4.0629280 4.2168836 4.2168836 4.5261422 :EIG00041: 4.5261422 4.5261422 4.5502393 4.6560753 4.6560753 :EIG00046: 4.6560753 4.8387099 4.8387099 4.8387099 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1274144 -2.1274144 -0.6367382 -0.6367382 -0.3889945 -0.3889945 -0.0678334 -0.0678334 -0.0678334 -0.0678334 0.6785999 0.6785999 0.6991413 0.6991413 0.6991413 0.6991413 1.0249836 1.0249836 1.0642494 1.0642494 1.1415014 1.1415014 1.1415014 1.1415014 1.1719201 1.1719201 1.1739672 1.1739672 1.1739672 1.1739672 1.1824447 1.1824447 1.2435574 1.2435574 1.2435574 1.2435574 1.2603485 1.2603485 1.3829780 1.3829780 1.3829780 1.3829780 1.9505369 1.9505369 2.9241969 2.9241969 2.9351567 2.9351567 2.9351567 2.9351567 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14844 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.379979 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0045 5.2557 0.7750 2.3342 0.0000 0.0000 0.0000 0.2286 0.5913 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9393 -2.1020 4.9411 -0.3349 0.0232 -0.3099 0.0101 -0.2656 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0652 0.6487 0.3146 0.7079 0.7518 0.8456 2.3241 1.0758 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.688819 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8927 4.6232 0.1369 0.0278 0.0000 0.0000 0.0000 0.0607 0.1153 0.0000 0.0000 0.0000 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: 1.8717 -0.3753 0.1791 -0.2577 0.0374 -0.3141 0.0113 -0.3747 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: 0.0210 0.7540 4.4441 0.6870 0.0995 0.9604 0.0166 0.9615 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.363042388 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.64504137613 = 11.7039303657 sum_i Sigma_oo(i)*n(i)/2= 11.8971513479 *n/2= 12.8187395259 :EORB -0.380259833631 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.448372405 Ry :2S 001: 2S -1588.633544916 Ry :2PP001: 2P* -1531.365417032 Ry :2P 001: 2P -1249.876955353 Ry :3S 001: 3S -400.023474583 Ry :3PP001: 3P* -374.094604050 Ry :3P 001: 3P -309.233297955 Ry :3DD001: 3D* -268.365822724 Ry :3D 001: 3D -255.215909875 Ry :4S 001: 4S -100.952783360 Ry :4PP001: 4P* -89.289310691 Ry :4P 001: 4P -72.379702991 Ry :4DD001: 4D* -53.861444589 Ry :4D 001: 4D -50.753706515 Ry :5S 001: 5S -21.397106334 Ry :5PP001: 5P* -16.877588761 Ry :5P 001: 5P -12.876253441 Ry :4FF001: 4F* -26.425636537 Ry :4F 001: 4F -25.616067137 Ry :5DD001: 5D* -6.272157672 Ry :5D 001: 5D -5.676890810 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.247385101 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16748.505187 0.000000 34740274.947260 34757023.452447 :RTO002: 2 15.257125 0.000000 304.085183 319.342307 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9311809 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3767079 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6888191 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99671 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9342933 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3761909 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6895158 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015788 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011376 :DIS : CHARGE DISTANCE ( 0.0015788 for atom 1 spin 1) 0.0013582 :BIG check (qbig,qrms,qtot) 0.526D-03 0.973D-03 0.136D-02 :REDuction and QMX before broyd: 1.0000 1.0000 0.1986 :PLANE: INTERSTITAL DISTANCE 0.0073228 :DIRB : |BROYD|= 0.392D-02 |PRATT|= 0.343D-02 ANGLE= 18.1 DEGREES MSR1 MIXING SCHEME WITH 0.197 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9342837 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3763394 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6893768 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05114601 ------- UO.scf0 -------- --------- :ITE062: 62. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55411E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96084E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6136307E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6136307E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5309409E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5309409E-02 :DEN : DENSITY INTEGRALS = -20850.57951113 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.96892 -3.96892 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33488 -3.96892 -1.36596 v5,v5c,v5x -5.33488 -3.96892 -1.36596 :VZERY:v0,v0c,v0x -0.88580 0.00000 -0.88580 v5,v5c,v5x -0.88580 0.00000 -0.88580 :VZERX:v0,v0c,v0x -0.88580 0.00000 -0.88580 v5,v5c,v5x -0.88580 0.00000 -0.88580 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1615 E(BOTTOM)= -2.563 E(TOP)= -1.760 LOCAL ORBITAL :E1_0001: E( 1)= -0.2170 E(BOTTOM)= -1.064 E(TOP)= 0.630 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7850 E(BOTTOM)= 0.785 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4260 E(BOTTOM)= -0.852 E(TOP)= 0.000 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1273245 -0.3890257 -0.2413143 -0.2413143 -0.2413143 :EIG00006: 0.6903872 0.6903872 0.6903872 1.0303062 1.0642577 :EIG00011: 1.1539505 1.1539505 1.1539505 1.1878552 1.1878552 :EIG00016: 1.1878552 1.2364854 1.2364854 1.2364854 1.3808184 :EIG00021: 1.3808184 1.9499720 2.9332170 2.9332170 2.9332170 :EIG00026: 3.0868160 3.0868160 3.0868160 3.2797338 3.3351643 :EIG00031: 3.3351643 3.5359190 3.5359190 3.5359190 4.0629444 :EIG00036: 4.0629444 4.0629444 4.2168827 4.2168827 4.5261561 :EIG00041: 4.5261561 4.5261561 4.5502641 4.6561049 4.6561049 :EIG00046: 4.6561049 4.8387019 4.8387019 4.8387019 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1273245 -2.1273245 -0.6366639 -0.6366639 -0.3890257 -0.3890257 -0.0677747 -0.0677747 -0.0677747 -0.0677747 0.6785825 0.6785825 0.6991309 0.6991309 0.6991309 0.6991309 1.0250823 1.0250823 1.0642577 1.0642577 1.1415223 1.1415223 1.1415223 1.1415223 1.1719393 1.1719393 1.1740783 1.1740783 1.1740783 1.1740783 1.1825620 1.1825620 1.2436528 1.2436528 1.2436528 1.2436528 1.2604372 1.2604372 1.3829959 1.3829959 1.3829959 1.3829959 1.9505945 1.9505945 2.9242142 2.9242142 2.9351706 2.9351706 2.9351706 2.9351706 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14852 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.379485 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0045 5.2556 0.7751 2.3337 0.0000 0.0000 0.0000 0.2286 0.5914 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9393 -2.1019 4.9410 -0.3348 0.0232 -0.3099 0.0101 -0.2656 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0653 0.6486 0.3146 0.7079 0.7518 0.8457 2.3236 1.0759 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.689044 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8927 4.6234 0.1370 0.0278 0.0000 0.0000 0.0000 0.0607 0.1154 0.0000 0.0000 0.0000 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: 1.8717 -0.3753 0.1791 -0.2577 0.0374 -0.3141 0.0113 -0.3746 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: 0.0210 0.7539 4.4443 0.6870 0.0996 0.9605 0.0166 0.9616 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.363714002 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.64504137613 = 11.7039303657 sum_i Sigma_oo(i)*n(i)/2= 11.8971513479 *n/2= 12.8187395259 :EORB -0.380259833631 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.447825453 Ry :2S 001: 2S -1588.633040222 Ry :2PP001: 2P* -1531.364901571 Ry :2P 001: 2P -1249.876450044 Ry :3S 001: 3S -400.023042285 Ry :3PP001: 3P* -374.094165945 Ry :3P 001: 3P -309.232870355 Ry :3DD001: 3D* -268.365382475 Ry :3D 001: 3D -255.215473222 Ry :4S 001: 4S -100.952421389 Ry :4PP001: 4P* -89.288947857 Ry :4P 001: 4P -72.379352944 Ry :4DD001: 4D* -53.861093467 Ry :4D 001: 4D -50.753359387 Ry :5S 001: 5S -21.396868537 Ry :5PP001: 5P* -16.877358394 Ry :5P 001: 5P -12.876044516 Ry :4FF001: 4F* -26.425288614 Ry :4F 001: 4F -25.615721164 Ry :5DD001: 5D* -6.271969356 Ry :5D 001: 5D -5.676708552 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.247252743 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16748.229844 0.000000 34740274.014293 34757022.244138 :RTO002: 2 15.257132 0.000000 304.084666 319.341798 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9314506 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3762134 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6890435 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99671 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9342837 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3763394 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6893768 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012476 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008830 :DIS : CHARGE DISTANCE ( 0.0012476 for atom 1 spin 1) 0.0010653 :BIG check (qbig,qrms,qtot) 0.416D-03 0.764D-03 0.107D-02 :REDuction and QMX before broyd: 1.0000 1.0000 0.1989 :PLANE: INTERSTITAL DISTANCE 0.0055176 :DIRB : |BROYD|= 0.525D-02 |PRATT|= 0.274D-02 ANGLE= 20.4 DEGREES MSR1 MIXING SCHEME WITH 0.198 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9345167 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3762864 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6891969 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05110634 ------- UO.scf0 -------- --------- :ITE063: 63. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55412E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96080E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6142002E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6142002E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5310310E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5310310E-02 :DEN : DENSITY INTEGRALS = -20850.59369074 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.96911 -3.96911 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33503 -3.96911 -1.36591 v5,v5c,v5x -5.33503 -3.96911 -1.36591 :VZERY:v0,v0c,v0x -0.88581 0.00000 -0.88581 v5,v5c,v5x -0.88581 0.00000 -0.88581 :VZERX:v0,v0c,v0x -0.88581 0.00000 -0.88581 v5,v5c,v5x -0.88581 0.00000 -0.88581 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1615 E(BOTTOM)= -2.563 E(TOP)= -1.760 LOCAL ORBITAL :E1_0001: E( 1)= -0.2170 E(BOTTOM)= -1.064 E(TOP)= 0.630 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7850 E(BOTTOM)= 0.785 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4260 E(BOTTOM)= -0.852 E(TOP)= 0.000 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1273274 -0.3890181 -0.2413130 -0.2413130 -0.2413130 :EIG00006: 0.6903966 0.6903966 0.6903966 1.0303258 1.0642780 :EIG00011: 1.1539642 1.1539642 1.1539642 1.1878560 1.1878560 :EIG00016: 1.1878560 1.2364824 1.2364824 1.2364824 1.3808199 :EIG00021: 1.3808199 1.9499976 2.9332389 2.9332389 2.9332389 :EIG00026: 3.0868234 3.0868234 3.0868234 3.2797550 3.3351667 :EIG00031: 3.3351667 3.5359342 3.5359342 3.5359342 4.0629482 :EIG00036: 4.0629482 4.0629482 4.2168675 4.2168675 4.5261619 :EIG00041: 4.5261619 4.5261619 4.5502849 4.6561217 4.6561217 :EIG00046: 4.6561217 4.8387057 4.8387057 4.8387057 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1273274 -2.1273274 -0.6366646 -0.6366646 -0.3890181 -0.3890181 -0.0677725 -0.0677725 -0.0677725 -0.0677725 0.6785917 0.6785917 0.6991405 0.6991405 0.6991406 0.6991406 1.0251013 1.0251013 1.0642780 1.0642780 1.1415358 1.1415358 1.1415358 1.1415358 1.1719531 1.1719531 1.1740783 1.1740783 1.1740783 1.1740783 1.1825636 1.1825636 1.2436507 1.2436507 1.2436507 1.2436507 1.2604341 1.2604341 1.3829975 1.3829975 1.3829975 1.3829975 1.9506200 1.9506200 2.9242352 2.9242352 2.9351928 2.9351928 2.9351928 2.9351928 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14852 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.379560 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0045 5.2557 0.7750 2.3337 0.0000 0.0000 0.0000 0.2286 0.5914 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9393 -2.1019 4.9410 -0.3348 0.0232 -0.3099 0.0101 -0.2656 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0653 0.6488 0.3146 0.7079 0.7518 0.8457 2.3237 1.0759 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.688996 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8927 4.6233 0.1370 0.0278 0.0000 0.0000 0.0000 0.0607 0.1154 0.0000 0.0000 0.0000 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: 1.8717 -0.3753 0.1791 -0.2577 0.0374 -0.3141 0.0113 -0.3746 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: 0.0210 0.7540 4.4442 0.6870 0.0996 0.9605 0.0166 0.9616 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.363820452 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.64504137613 = 11.7039303657 sum_i Sigma_oo(i)*n(i)/2= 11.8971513479 *n/2= 12.8187395259 :EORB -0.380259833631 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.447442681 Ry :2S 001: 2S -1588.632713458 Ry :2PP001: 2P* -1531.364560604 Ry :2P 001: 2P -1249.876122441 Ry :3S 001: 3S -400.022804190 Ry :3PP001: 3P* -374.093921229 Ry :3P 001: 3P -309.232636848 Ry :3DD001: 3D* -268.365135361 Ry :3D 001: 3D -255.215230213 Ry :4S 001: 4S -100.952246137 Ry :4PP001: 4P* -89.288771752 Ry :4P 001: 4P -72.379188377 Ry :4DD001: 4D* -53.860928182 Ry :4D 001: 4D -50.753197853 Ry :5S 001: 5S -21.396813696 Ry :5PP001: 5P* -16.877309417 Ry :5P 001: 5P -12.876012185 Ry :4FF001: 4F* -26.425128688 Ry :4F 001: 4F -25.615563006 Ry :5DD001: 5D* -6.271948832 Ry :5D 001: 5D -5.676691371 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.246966487 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16748.241526 0.000000 34740273.077507 34757021.319033 :RTO002: 2 15.256812 0.000000 304.083906 319.340717 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9314221 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3762890 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6889965 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99671 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9345167 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3762864 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6891969 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008453 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005161 :DIS : CHARGE DISTANCE ( 0.0008453 for atom 1 spin 1) 0.0006807 :BIG check (qbig,qrms,qtot) 0.282D-03 0.495D-03 0.681D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0033726 :DIRB : |BROYD|= 0.542D-02 |PRATT|= 0.170D-02 ANGLE= 21.0 DEGREES MSR1 MIXING SCHEME WITH 0.199 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9346849 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3763161 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6889990 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05111113 ------- UO.scf0 -------- --------- :ITE064: 64. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55412E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96075E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6148856E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6148856E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5310198E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5310198E-02 :DEN : DENSITY INTEGRALS = -20850.59951411 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.96922 -3.96922 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33508 -3.96922 -1.36586 v5,v5c,v5x -5.33508 -3.96922 -1.36586 :VZERY:v0,v0c,v0x -0.88581 0.00000 -0.88581 v5,v5c,v5x -0.88581 0.00000 -0.88581 :VZERX:v0,v0c,v0x -0.88581 0.00000 -0.88581 v5,v5c,v5x -0.88581 0.00000 -0.88581 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1615 E(BOTTOM)= -2.563 E(TOP)= -1.760 LOCAL ORBITAL :E1_0001: E( 1)= -0.2170 E(BOTTOM)= -1.064 E(TOP)= 0.630 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7850 E(BOTTOM)= 0.785 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4260 E(BOTTOM)= -0.852 E(TOP)= 0.000 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1273159 -0.3890136 -0.2413021 -0.2413021 -0.2413021 :EIG00006: 0.6904048 0.6904048 0.6904048 1.0303513 1.0642896 :EIG00011: 1.1539727 1.1539727 1.1539727 1.1878719 1.1878719 :EIG00016: 1.1878719 1.2364922 1.2364922 1.2364922 1.3808193 :EIG00021: 1.3808193 1.9500151 2.9332527 2.9332527 2.9332527 :EIG00026: 3.0868247 3.0868247 3.0868247 3.2797674 3.3351619 :EIG00031: 3.3351619 3.5359469 3.5359469 3.5359469 4.0629428 :EIG00036: 4.0629428 4.0629428 4.2168461 4.2168461 4.5261665 :EIG00041: 4.5261665 4.5261665 4.5503036 4.6561338 4.6561338 :EIG00046: 4.6561338 4.8386998 4.8386998 4.8386998 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1273159 -2.1273159 -0.6366534 -0.6366534 -0.3890136 -0.3890136 -0.0677619 -0.0677619 -0.0677619 -0.0677619 0.6785991 0.6785991 0.6991493 0.6991493 0.6991493 0.6991493 1.0251266 1.0251266 1.0642896 1.0642896 1.1415444 1.1415444 1.1415444 1.1415444 1.1719613 1.1719613 1.1740927 1.1740927 1.1740927 1.1740927 1.1825797 1.1825797 1.2436620 1.2436620 1.2436620 1.2436620 1.2604438 1.2604438 1.3829970 1.3829970 1.3829970 1.3829970 1.9506376 1.9506376 2.9242477 2.9242477 2.9352071 2.9352071 2.9352071 2.9352071 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14853 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.379586 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0045 5.2557 0.7750 2.3338 0.0000 0.0000 0.0000 0.2286 0.5914 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9393 -2.1019 4.9410 -0.3348 0.0232 -0.3099 0.0101 -0.2656 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0653 0.6486 0.3146 0.7079 0.7518 0.8457 2.3237 1.0760 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.688948 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8927 4.6233 0.1370 0.0278 0.0000 0.0000 0.0000 0.0607 0.1154 0.0000 0.0000 0.0000 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: 1.8717 -0.3753 0.1791 -0.2576 0.0374 -0.3141 0.0113 -0.3746 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: 0.0210 0.7539 4.4442 0.6870 0.0996 0.9605 0.0166 0.9616 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.364005145 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.64504137613 = 11.7039303657 sum_i Sigma_oo(i)*n(i)/2= 11.8971513479 *n/2= 12.8187395259 :EORB -0.380259833631 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.447320079 Ry :2S 001: 2S -1588.632619024 Ry :2PP001: 2P* -1531.364458842 Ry :2P 001: 2P -1249.876027440 Ry :3S 001: 3S -400.022745330 Ry :3PP001: 3P* -374.093860523 Ry :3P 001: 3P -309.232577764 Ry :3DD001: 3D* -268.365073938 Ry :3D 001: 3D -255.215169924 Ry :4S 001: 4S -100.952171927 Ry :4PP001: 4P* -89.288697658 Ry :4P 001: 4P -72.379112563 Ry :4DD001: 4D* -53.860853579 Ry :4D 001: 4D -50.753123204 Ry :5S 001: 5S -21.396774142 Ry :5PP001: 5P* -16.877272421 Ry :5P 001: 5P -12.875982535 Ry :4FF001: 4F* -26.425060125 Ry :4F 001: 4F -25.615494330 Ry :5DD001: 5D* -6.271924172 Ry :5D 001: 5D -5.676668144 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.246604931 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16748.231959 0.000000 34740272.823178 34757021.055137 :RTO002: 2 15.256393 0.000000 304.082933 319.339326 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9314454 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3763145 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6889477 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99671 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9346849 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3763161 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6889990 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004419 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000800 :DIS : CHARGE DISTANCE ( 0.0004419 for atom 1 spin 1) 0.0002610 :BIG check (qbig,qrms,qtot) 0.147D-03 0.225D-03 0.261D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0013113 :DIRB : |BROYD|= 0.117D-02 |PRATT|= 0.734D-03 ANGLE= 18.9 DEGREES MSR1 MIXING SCHEME WITH 0.199 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9346828 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3763520 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6889652 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05110954 ------- UO.scf0 -------- --------- :ITE065: 65. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55411E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96073E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6150383E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6150383E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5309134E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5309134E-02 :DEN : DENSITY INTEGRALS = -20850.59311874 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.96918 -3.96918 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33502 -3.96918 -1.36584 v5,v5c,v5x -5.33502 -3.96918 -1.36584 :VZERY:v0,v0c,v0x -0.88581 0.00000 -0.88581 v5,v5c,v5x -0.88581 0.00000 -0.88581 :VZERX:v0,v0c,v0x -0.88581 0.00000 -0.88581 v5,v5c,v5x -0.88581 0.00000 -0.88581 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1615 E(BOTTOM)= -2.563 E(TOP)= -1.760 LOCAL ORBITAL :E1_0001: E( 1)= -0.2170 E(BOTTOM)= -1.064 E(TOP)= 0.630 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7850 E(BOTTOM)= 0.785 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4260 E(BOTTOM)= -0.852 E(TOP)= 0.000 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1273152 -0.3890239 -0.2413018 -0.2413018 -0.2413018 :EIG00006: 0.6903964 0.6903964 0.6903964 1.0303484 1.0642822 :EIG00011: 1.1539681 1.1539681 1.1539681 1.1878712 1.1878712 :EIG00016: 1.1878712 1.2364892 1.2364892 1.2364892 1.3808151 :EIG00021: 1.3808151 1.9500065 2.9332430 2.9332430 2.9332430 :EIG00026: 3.0868173 3.0868173 3.0868173 3.2797607 3.3351549 :EIG00031: 3.3351549 3.5359404 3.5359404 3.5359404 4.0629328 :EIG00036: 4.0629328 4.0629328 4.2168348 4.2168348 4.5261642 :EIG00041: 4.5261642 4.5261642 4.5503000 4.6561289 4.6561289 :EIG00046: 4.6561289 4.8386909 4.8386909 4.8386909 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1273152 -2.1273152 -0.6366526 -0.6366526 -0.3890239 -0.3890239 -0.0677620 -0.0677620 -0.0677620 -0.0677620 0.6785903 0.6785903 0.6991412 0.6991412 0.6991412 0.6991412 1.0251238 1.0251238 1.0642822 1.0642822 1.1415399 1.1415399 1.1415399 1.1415399 1.1719565 1.1719565 1.1740912 1.1740912 1.1740912 1.1740912 1.1825789 1.1825789 1.2436597 1.2436597 1.2436598 1.2436598 1.2604411 1.2604411 1.3829927 1.3829927 1.3829927 1.3829927 1.9506289 1.9506289 2.9242383 2.9242383 2.9351973 2.9351973 2.9351973 2.9351973 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15059 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.370244 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0046 5.2557 0.7800 2.3192 0.0000 0.0000 0.0000 0.2287 0.5969 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9393 -2.1019 4.9410 -0.3348 0.0232 -0.3099 0.0101 -0.2656 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0654 0.6486 0.3147 0.7080 0.7568 0.8464 2.3091 1.0769 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.692733 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8928 4.6265 0.1374 0.0278 0.0000 0.0000 0.0000 0.0607 0.1159 0.0000 0.0000 0.0000 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: 1.8717 -0.3753 0.1791 -0.2576 0.0374 -0.3141 0.0113 -0.3746 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: 0.0211 0.7531 4.4474 0.6875 0.1000 0.9602 0.0166 0.9612 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.366903917 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.71125361393 = 11.7465316041 sum_i Sigma_oo(i)*n(i)/2= 11.9765737037 *n/2= 12.8956211358 :EORB -0.381044018089 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.447487538 Ry :2S 001: 2S -1588.632772176 Ry :2PP001: 2P* -1531.364615453 Ry :2P 001: 2P -1249.876180699 Ry :3S 001: 3S -400.022870445 Ry :3PP001: 3P* -374.093988264 Ry :3P 001: 3P -309.232700052 Ry :3DD001: 3D* -268.365202562 Ry :3D 001: 3D -255.215296913 Ry :4S 001: 4S -100.952249489 Ry :4PP001: 4P* -89.288775791 Ry :4P 001: 4P -72.379182473 Ry :4DD001: 4D* -53.860924716 Ry :4D 001: 4D -50.753192013 Ry :5S 001: 5S -21.396800086 Ry :5PP001: 5P* -16.877296174 Ry :5P 001: 5P -12.876000120 Ry :4FF001: 4F* -26.425132140 Ry :4F 001: 4F -25.615565191 Ry :5DD001: 5D* -6.271936617 Ry :5D 001: 5D -5.676679132 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.246553626 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16749.554730 0.000000 34740273.226795 34757022.781524 :RTO002: 2 15.258009 0.000000 304.082737 319.340746 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9370010 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3669732 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6927334 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99671 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9346828 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3763520 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6889652 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0093838 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0029149 :DIS : CHARGE DISTANCE ( 0.0093838 for atom 1 spin 1) 0.0061494 :BIG check (qbig,qrms,qtot) 0.313D-02 0.491D-02 0.615D-02 :REDuction and QMX before broyd: 1.0006 1.0006 0.1939 :PLANE: INTERSTITAL DISTANCE 0.0056496 :DIRB : |BROYD|= 0.734D-04 |PRATT|= 0.148D-01 ANGLE= 102.0 DEGREES MSR1 MIXING SCHEME WITH 0.194 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9346770 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3763557 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6889672 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04890860 ------- UO.scf0 -------- --------- :ITE066: 66. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55411E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96073E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6150493E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6150493E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5309172E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5309172E-02 :DEN : DENSITY INTEGRALS = -20850.59333892 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.96918 -3.96918 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33502 -3.96918 -1.36584 v5,v5c,v5x -5.33502 -3.96918 -1.36584 :VZERY:v0,v0c,v0x -0.88581 0.00000 -0.88581 v5,v5c,v5x -0.88581 0.00000 -0.88581 :VZERX:v0,v0c,v0x -0.88581 0.00000 -0.88581 v5,v5c,v5x -0.88581 0.00000 -0.88581 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1615 E(BOTTOM)= -2.563 E(TOP)= -1.760 LOCAL ORBITAL :E1_0001: E( 1)= -0.2170 E(BOTTOM)= -1.064 E(TOP)= 0.630 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7850 E(BOTTOM)= 0.785 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4260 E(BOTTOM)= -0.852 E(TOP)= 0.000 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1273138 -0.3890235 -0.2413009 -0.2413009 -0.2413009 :EIG00006: 0.6903968 0.6903968 0.6903968 1.0303497 1.0642821 :EIG00011: 1.1539682 1.1539682 1.1539682 1.1878731 1.1878731 :EIG00016: 1.1878731 1.2364908 1.2364908 1.2364908 1.3808153 :EIG00021: 1.3808153 1.9500070 2.9332432 2.9332432 2.9332432 :EIG00026: 3.0868175 3.0868175 3.0868175 3.2797606 3.3351548 :EIG00031: 3.3351548 3.5359408 3.5359408 3.5359408 4.0629331 :EIG00036: 4.0629331 4.0629331 4.2168352 4.2168352 4.5261643 :EIG00041: 4.5261643 4.5261643 4.5503003 4.6561291 4.6561291 :EIG00046: 4.6561291 4.8386908 4.8386908 4.8386908 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1273138 -2.1273138 -0.6366514 -0.6366514 -0.3890235 -0.3890235 -0.0677611 -0.0677611 -0.0677611 -0.0677611 0.6785908 0.6785908 0.6991417 0.6991417 0.6991417 0.6991417 1.0251251 1.0251251 1.0642821 1.0642821 1.1415400 1.1415400 1.1415400 1.1415400 1.1719566 1.1719566 1.1740931 1.1740931 1.1740931 1.1740931 1.1825808 1.1825808 1.2436614 1.2436614 1.2436614 1.2436614 1.2604426 1.2604426 1.3829929 1.3829929 1.3829929 1.3829929 1.9506295 1.9506295 2.9242386 2.9242386 2.9351975 2.9351975 2.9351975 2.9351975 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15059 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.370226 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0046 5.2557 0.7800 2.3192 0.0000 0.0000 0.0000 0.2287 0.5969 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9393 -2.1019 4.9410 -0.3348 0.0232 -0.3099 0.0101 -0.2656 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0654 0.6489 0.3147 0.7080 0.7568 0.8464 2.3091 1.0769 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.692738 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8928 4.6265 0.1374 0.0278 0.0000 0.0000 0.0000 0.0607 0.1159 0.0000 0.0000 0.0000 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: 1.8717 -0.3753 0.1791 -0.2576 0.0374 -0.3141 0.0113 -0.3746 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: 0.0211 0.7532 4.4474 0.6875 0.1000 0.9602 0.0166 0.9612 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.366916120 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.71125361393 = 11.7465316041 sum_i Sigma_oo(i)*n(i)/2= 11.9765737037 *n/2= 12.8956211358 :EORB -0.381044018089 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.447485630 Ry :2S 001: 2S -1588.632770123 Ry :2PP001: 2P* -1531.364613432 Ry :2P 001: 2P -1249.876178646 Ry :3S 001: 3S -400.022868121 Ry :3PP001: 3P* -374.093985966 Ry :3P 001: 3P -309.232697697 Ry :3DD001: 3D* -268.365200272 Ry :3D 001: 3D -255.215294607 Ry :4S 001: 4S -100.952246660 Ry :4PP001: 4P* -89.288772969 Ry :4P 001: 4P -72.379179578 Ry :4DD001: 4D* -53.860921837 Ry :4D 001: 4D -50.753189116 Ry :5S 001: 5S -21.396797137 Ry :5PP001: 5P* -16.877293258 Ry :5P 001: 5P -12.875997300 Ry :4FF001: 4F* -26.425129286 Ry :4F 001: 4F -25.615562327 Ry :5DD001: 5D* -6.271933949 Ry :5D 001: 5D -5.676676511 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.246552522 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16749.558212 0.000000 34740273.228386 34757022.786598 :RTO002: 2 15.258016 0.000000 304.082735 319.340751 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9370150 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3669551 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6927376 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99671 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9346770 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3763557 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6889672 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0094056 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0029165 :DIS : CHARGE DISTANCE ( 0.0094056 for atom 1 spin 1) 0.0061610 :BIG check (qbig,qrms,qtot) 0.314D-02 0.492D-02 0.616D-02 :REDuction and QMX before broyd: 1.0006 1.0006 0.1939 :PLANE: INTERSTITAL DISTANCE 0.0056550 :DIRB : |BROYD|= 0.247D-01 |PRATT|= 0.149D-01 ANGLE= 97.0 DEGREES MSR1 MIXING SCHEME WITH 0.194 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9355335 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3765223 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6879442 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04891131 ------- UO.scf0 -------- --------- :ITE067: 67. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55411E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96058E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6132671E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6132671E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5296111E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5296111E-02 :DEN : DENSITY INTEGRALS = -20850.63574627 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.96905 -3.96905 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33475 -3.96905 -1.36571 v5,v5c,v5x -5.33475 -3.96905 -1.36571 :VZERY:v0,v0c,v0x -0.88582 0.00000 -0.88582 v5,v5c,v5x -0.88582 0.00000 -0.88582 :VZERX:v0,v0c,v0x -0.88582 0.00000 -0.88582 v5,v5c,v5x -0.88582 0.00000 -0.88582 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1610 E(BOTTOM)= -2.563 E(TOP)= -1.759 LOCAL ORBITAL :E1_0001: E( 1)= -0.2170 E(BOTTOM)= -1.064 E(TOP)= 0.630 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7850 E(BOTTOM)= 0.785 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4260 E(BOTTOM)= -0.852 E(TOP)= 0.000 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1271637 -0.3891771 -0.2411937 -0.2411937 -0.2411937 :EIG00006: 0.6903030 0.6903030 0.6903030 1.0304578 1.0642581 :EIG00011: 1.1539788 1.1539788 1.1539788 1.1880182 1.1880182 :EIG00016: 1.1880182 1.2366870 1.2366870 1.2366870 1.3808430 :EIG00021: 1.3808430 1.9500286 2.9332192 2.9332192 2.9332192 :EIG00026: 3.0868079 3.0868079 3.0868079 3.2797204 3.3351739 :EIG00031: 3.3351739 3.5359554 3.5359554 3.5359554 4.0629168 :EIG00036: 4.0629168 4.0629168 4.2167697 4.2167697 4.5261762 :EIG00041: 4.5261762 4.5261762 4.5503222 4.6561394 4.6561394 :EIG00046: 4.6561394 4.8386381 4.8386381 4.8386381 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1271637 -2.1271637 -0.6365258 -0.6365258 -0.3891771 -0.3891771 -0.0676645 -0.0676645 -0.0676645 -0.0676645 0.6784884 0.6784884 0.6990552 0.6990552 0.6990552 0.6990552 1.0252359 1.0252359 1.0642581 1.0642581 1.1415523 1.1415523 1.1415523 1.1415523 1.1719654 1.1719654 1.1742517 1.1742517 1.1742517 1.1742517 1.1827238 1.1827238 1.2438419 1.2438419 1.2438419 1.2438419 1.2606404 1.2606404 1.3830199 1.3830199 1.3830199 1.3830199 1.9506512 1.9506512 2.9242207 2.9242207 2.9351718 2.9351718 2.9351718 2.9351718 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.369269 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0046 5.2556 0.7802 2.3182 0.0000 0.0000 0.0000 0.2287 0.5972 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9392 -2.1017 4.9408 -0.3347 0.0232 -0.3100 0.0101 -0.2657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0654 0.6486 0.3148 0.7079 0.7570 0.8465 2.3081 1.0770 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.693264 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8928 4.6270 0.1374 0.0279 0.0000 0.0000 0.0000 0.0607 0.1160 0.0000 0.0000 0.0000 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: 1.8717 -0.3755 0.1792 -0.2575 0.0374 -0.3140 0.0113 -0.3745 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: 0.0211 0.7531 4.4478 0.6874 0.1000 0.9603 0.0166 0.9613 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.367301086 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.71125361393 = 11.7465316041 sum_i Sigma_oo(i)*n(i)/2= 11.9765737037 *n/2= 12.8956211358 :EORB -0.381044018089 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.446679409 Ry :2S 001: 2S -1588.631989274 Ry :2PP001: 2P* -1531.363826236 Ry :2P 001: 2P -1249.875397559 Ry :3S 001: 3S -400.022166117 Ry :3PP001: 3P* -374.093274467 Ry :3P 001: 3P -309.232008098 Ry :3DD001: 3D* -268.364485477 Ry :3D 001: 3D -255.214585579 Ry :4S 001: 4S -100.951758945 Ry :4PP001: 4P* -89.288282684 Ry :4P 001: 4P -72.378722572 Ry :4DD001: 4D* -53.860458862 Ry :4D 001: 4D -50.752735162 Ry :5S 001: 5S -21.396475554 Ry :5PP001: 5P* -16.876977290 Ry :5P 001: 5P -12.875698072 Ry :4FF001: 4F* -26.424656853 Ry :4F 001: 4F -25.615094610 Ry :5DD001: 5D* -6.271654232 Ry :5D 001: 5D -5.676402702 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.245876999 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16749.150740 0.000000 34740271.920451 34757021.071191 :RTO002: 2 15.257833 0.000000 304.080583 319.338416 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9374462 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3659971 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6932640 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99671 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9355335 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3765223 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6879442 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0106353 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0040828 :DIS : CHARGE DISTANCE ( 0.0106353 for atom 1 spin 1) 0.0073590 :BIG check (qbig,qrms,qtot) 0.355D-02 0.570D-02 0.736D-02 :REDuction and QMX before broyd: 1.0010 1.0010 0.1927 :PLANE: INTERSTITAL DISTANCE 0.0087354 :DIRB : |BROYD|= 0.333D-01 |PRATT|= 0.175D-01 ANGLE= 43.9 DEGREES MSR1 MIXING SCHEME WITH 0.193 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9378634 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3734716 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6886650 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04884130 ------- UO.scf0 -------- --------- :ITE068: 68. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55431E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96106E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6145420E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6145420E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5300318E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5300318E-02 :DEN : DENSITY INTEGRALS = -20850.53264662 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97138 -3.97138 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33716 -3.97138 -1.36578 v5,v5c,v5x -5.33716 -3.97138 -1.36578 :VZERY:v0,v0c,v0x -0.88598 0.00000 -0.88598 v5,v5c,v5x -0.88598 0.00000 -0.88598 :VZERX:v0,v0c,v0x -0.88598 0.00000 -0.88598 v5,v5c,v5x -0.88598 0.00000 -0.88598 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1625 E(BOTTOM)= -2.564 E(TOP)= -1.761 LOCAL ORBITAL :E1_0001: E( 1)= -0.2180 E(BOTTOM)= -1.064 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7850 E(BOTTOM)= 0.785 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4260 E(BOTTOM)= -0.852 E(TOP)= 0.000 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1283514 -0.3888666 -0.2420161 -0.2420161 -0.2420161 :EIG00006: 0.6904241 0.6904241 0.6904241 1.0296226 1.0643976 :EIG00011: 1.1539230 1.1539230 1.1539230 1.1865899 1.1865899 :EIG00016: 1.1865899 1.2354125 1.2354125 1.2354125 1.3806141 :EIG00021: 1.3806141 1.9497949 2.9332621 2.9332621 2.9332621 :EIG00026: 3.0868162 3.0868162 3.0868162 3.2799326 3.3351709 :EIG00031: 3.3351709 3.5357501 3.5357501 3.5357501 4.0628265 :EIG00036: 4.0628265 4.0628265 4.2169068 4.2169068 4.5260459 :EIG00041: 4.5260459 4.5260459 4.5502218 4.6562448 4.6562448 :EIG00046: 4.6562448 4.8388472 4.8388472 4.8388472 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1283514 -2.1283514 -0.6374986 -0.6374986 -0.3888666 -0.3888666 -0.0684070 -0.0684070 -0.0684070 -0.0684070 0.6786492 0.6786492 0.6991429 0.6991429 0.6991429 0.6991429 1.0243688 1.0243688 1.0643976 1.0643976 1.1414876 1.1414876 1.1414876 1.1414876 1.1719193 1.1719193 1.1728609 1.1728609 1.1728609 1.1728609 1.1813236 1.1813236 1.2425381 1.2425381 1.2425381 1.2425381 1.2593651 1.2593651 1.3827960 1.3827960 1.3827960 1.3827960 1.9504157 1.9504157 2.9242474 2.9242474 2.9352190 2.9352190 2.9352190 2.9352190 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14987 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.375697 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0047 5.2563 0.7787 2.3255 0.0000 0.0000 0.0000 0.2287 0.5961 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9393 -2.1030 4.9421 -0.3355 0.0232 -0.3100 0.0101 -0.2658 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0653 0.6486 0.3142 0.7079 0.7555 0.8458 2.3154 1.0759 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690979 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8927 4.6252 0.1371 0.0278 0.0000 0.0000 0.0000 0.0607 0.1156 0.0000 0.0000 0.0000 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: 1.8716 -0.3751 0.1788 -0.2583 0.0374 -0.3147 0.0112 -0.3752 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: 0.0211 0.7533 4.4464 0.6874 0.0997 0.9596 0.0166 0.9606 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.358896213 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.71125361393 = 11.7465316041 sum_i Sigma_oo(i)*n(i)/2= 11.9765737037 *n/2= 12.8956211358 :EORB -0.381044018089 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.446499315 Ry :2S 001: 2S -1588.632182958 Ry :2PP001: 2P* -1531.363927700 Ry :2P 001: 2P -1249.875586824 Ry :3S 001: 3S -400.022955526 Ry :3PP001: 3P* -374.094017828 Ry :3P 001: 3P -309.232833210 Ry :3DD001: 3D* -268.365212971 Ry :3D 001: 3D -255.215341732 Ry :4S 001: 4S -100.953059843 Ry :4PP001: 4P* -89.289576315 Ry :4P 001: 4P -72.380102974 Ry :4DD001: 4D* -53.861828754 Ry :4D 001: 4D -50.754131260 Ry :5S 001: 5S -21.398396425 Ry :5PP001: 5P* -16.878907940 Ry :5P 001: 5P -12.877652186 Ry :4FF001: 4F* -26.426046914 Ry :4F 001: 4F -25.616496973 Ry :5DD001: 5D* -6.273569857 Ry :5D 001: 5D -5.678304846 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.246691722 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16752.319473 0.000000 34740266.541332 34757018.860806 :RTO002: 2 15.257399 0.000000 304.084026 319.341426 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9333029 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3724286 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6909785 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99671 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9378634 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3734716 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6886650 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016774 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018345 :DIS : CHARGE DISTANCE ( 0.0018345 for atom 2 spin 1) 0.0017560 :BIG check (qbig,qrms,qtot) 0.612D-03 0.124D-02 0.176D-02 :REDuction and QMX before broyd: 1.0000 1.0000 0.1983 :PLANE: INTERSTITAL DISTANCE 0.0058837 :DIRB : |BROYD|= 0.153D-01 |PRATT|= 0.651D-02 ANGLE= 49.6 DEGREES MSR1 MIXING SCHEME WITH 0.195 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9371010 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3733254 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6895737 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04929697 ------- UO.scf0 -------- --------- :ITE069: 69. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55427E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96118E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6150782E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6150782E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5306983E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5306983E-02 :DEN : DENSITY INTEGRALS = -20850.45702766 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97119 -3.97119 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33705 -3.97119 -1.36586 v5,v5c,v5x -5.33705 -3.97119 -1.36586 :VZERY:v0,v0c,v0x -0.88596 0.00000 -0.88596 v5,v5c,v5x -0.88596 0.00000 -0.88596 :VZERX:v0,v0c,v0x -0.88596 0.00000 -0.88596 v5,v5c,v5x -0.88596 0.00000 -0.88596 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1625 E(BOTTOM)= -2.564 E(TOP)= -1.761 LOCAL ORBITAL :E1_0001: E( 1)= -0.2180 E(BOTTOM)= -1.064 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7850 E(BOTTOM)= 0.785 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4260 E(BOTTOM)= -0.852 E(TOP)= 0.000 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1285361 -0.3885703 -0.2421508 -0.2421508 -0.2421508 :EIG00006: 0.6906348 0.6906348 0.6906348 1.0294336 1.0644133 :EIG00011: 1.1538753 1.1538753 1.1538753 1.1863765 1.1863765 :EIG00016: 1.1863765 1.2352447 1.2352447 1.2352447 1.3805738 :EIG00021: 1.3805738 1.9496848 2.9333028 2.9333028 2.9333028 :EIG00026: 3.0867932 3.0867932 3.0867932 3.2799649 3.3351350 :EIG00031: 3.3351350 3.5357516 3.5357516 3.5357516 4.0628093 :EIG00036: 4.0628093 4.0628093 4.2169813 4.2169813 4.5260171 :EIG00041: 4.5260171 4.5260171 4.5502008 4.6561835 4.6561835 :EIG00046: 4.6561835 4.8388941 4.8388941 4.8388941 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1285361 -2.1285361 -0.6376548 -0.6376548 -0.3885703 -0.3885703 -0.0685284 -0.0685284 -0.0685284 -0.0685284 0.6788733 0.6788733 0.6993417 0.6993417 0.6993417 0.6993417 1.0241770 1.0241770 1.0644133 1.0644133 1.1414384 1.1414384 1.1414384 1.1414384 1.1718735 1.1718735 1.1726608 1.1726608 1.1726608 1.1726608 1.1811121 1.1811121 1.2423612 1.2423612 1.2423612 1.2423612 1.2591932 1.2591932 1.3827560 1.3827560 1.3827560 1.3827560 1.9503056 1.9503056 2.9242665 2.9242665 2.9352662 2.9352662 2.9352662 2.9352662 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14974 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.377079 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0047 5.2564 0.7786 2.3268 0.0000 0.0000 0.0000 0.2289 0.5958 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9393 -2.1032 4.9423 -0.3356 0.0232 -0.3098 0.0101 -0.2656 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0654 0.6490 0.3141 0.7081 0.7554 0.8456 2.3167 1.0757 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.689822 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8927 4.6241 0.1370 0.0278 0.0000 0.0000 0.0000 0.0607 0.1155 0.0000 0.0000 0.0000 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: 1.8716 -0.3748 0.1786 -0.2584 0.0374 -0.3148 0.0112 -0.3753 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: 0.0211 0.7535 4.4455 0.6876 0.0997 0.9595 0.0166 0.9605 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.359050627 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.71125361393 = 11.7465316041 sum_i Sigma_oo(i)*n(i)/2= 11.9765737037 *n/2= 12.8956211358 :EORB -0.381044018089 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.448198456 Ry :2S 001: 2S -1588.633756224 Ry :2PP001: 2P* -1531.365532397 Ry :2P 001: 2P -1249.877161531 Ry :3S 001: 3S -400.024279322 Ry :3PP001: 3P* -374.095364844 Ry :3P 001: 3P -309.234133090 Ry :3DD001: 3D* -268.366568212 Ry :3D 001: 3D -255.216682656 Ry :4S 001: 4S -100.953995131 Ry :4PP001: 4P* -89.290516386 Ry :4P 001: 4P -72.380978758 Ry :4DD001: 4D* -53.862713870 Ry :4D 001: 4D -50.754997957 Ry :5S 001: 5S -21.398908340 Ry :5PP001: 5P* -16.879401768 Ry :5P 001: 5P -12.878093891 Ry :4FF001: 4F* -26.426936196 Ry :4F 001: 4F -25.617376996 Ry :5DD001: 5D* -6.273963834 Ry :5D 001: 5D -5.678684860 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.246593246 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16753.040172 0.000000 34740269.877856 34757022.918029 :RTO002: 2 15.256143 0.000000 304.085031 319.341174 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9330779 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3738106 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6898221 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99671 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9371010 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3733254 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6895737 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015754 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005900 :DIS : CHARGE DISTANCE ( 0.0015754 for atom 1 spin 1) 0.0010827 :BIG check (qbig,qrms,qtot) 0.525D-03 0.841D-03 0.108D-02 :REDuction and QMX before broyd: 1.0000 1.0000 0.1989 :PLANE: INTERSTITAL DISTANCE 0.0047746 :DIRB : |BROYD|= 0.494D-02 |PRATT|= 0.355D-02 ANGLE= 18.4 DEGREES MSR1 MIXING SCHEME WITH 0.197 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9370377 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3733977 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6895646 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04939201 ------- UO.scf0 -------- --------- :ITE070: 70. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55424E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96114E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6156071E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6156071E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5305241E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5305241E-02 :DEN : DENSITY INTEGRALS = -20850.43072553 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97102 -3.97102 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33682 -3.97102 -1.36581 v5,v5c,v5x -5.33682 -3.97102 -1.36581 :VZERY:v0,v0c,v0x -0.88595 0.00000 -0.88595 v5,v5c,v5x -0.88595 0.00000 -0.88595 :VZERX:v0,v0c,v0x -0.88595 0.00000 -0.88595 v5,v5c,v5x -0.88595 0.00000 -0.88595 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1625 E(BOTTOM)= -2.564 E(TOP)= -1.761 LOCAL ORBITAL :E1_0001: E( 1)= -0.2180 E(BOTTOM)= -1.064 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7850 E(BOTTOM)= 0.785 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4260 E(BOTTOM)= -0.852 E(TOP)= 0.000 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1285624 -0.3885186 -0.2421702 -0.2421702 -0.2421702 :EIG00006: 0.6906739 0.6906739 0.6906739 1.0293831 1.0644001 :EIG00011: 1.1538526 1.1538526 1.1538526 1.1863401 1.1863401 :EIG00016: 1.1863401 1.2352312 1.2352312 1.2352312 1.3805614 :EIG00021: 1.3805614 1.9496319 2.9332955 2.9332955 2.9332955 :EIG00026: 3.0867649 3.0867649 3.0867649 3.2799578 3.3351124 :EIG00031: 3.3351124 3.5357471 3.5357471 3.5357471 4.0627801 :EIG00036: 4.0627801 4.0627801 4.2169660 4.2169660 4.5260088 :EIG00041: 4.5260088 4.5260088 4.5501976 4.6561546 4.6561546 :EIG00046: 4.6561546 4.8388774 4.8388774 4.8388774 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1285624 -2.1285624 -0.6376765 -0.6376765 -0.3885186 -0.3885186 -0.0685461 -0.0685461 -0.0685461 -0.0685461 0.6789146 0.6789146 0.6993789 0.6993789 0.6993789 0.6993789 1.0241265 1.0241265 1.0644001 1.0644001 1.1414159 1.1414159 1.1414159 1.1414159 1.1718508 1.1718508 1.1726306 1.1726306 1.1726306 1.1726306 1.1810754 1.1810754 1.2423423 1.2423423 1.2423423 1.2423423 1.2591789 1.2591789 1.3827435 1.3827435 1.3827435 1.3827435 1.9502527 1.9502527 2.9242529 2.9242529 2.9352609 2.9352609 2.9352609 2.9352609 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14971 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.377250 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0047 5.2564 0.7786 2.3269 0.0000 0.0000 0.0000 0.2289 0.5958 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9393 -2.1032 4.9424 -0.3356 0.0232 -0.3098 0.0101 -0.2656 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0654 0.6488 0.3141 0.7081 0.7554 0.8456 2.3168 1.0757 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.689555 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8926 4.6239 0.1370 0.0278 0.0000 0.0000 0.0000 0.0607 0.1155 0.0000 0.0000 0.0000 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: 1.8716 -0.3748 0.1786 -0.2584 0.0374 -0.3148 0.0112 -0.3753 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: 0.0211 0.7535 4.4453 0.6877 0.0996 0.9595 0.0166 0.9605 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.359081792 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.71125361393 = 11.7465316041 sum_i Sigma_oo(i)*n(i)/2= 11.9765737037 *n/2= 12.8956211358 :EORB -0.381044018089 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.448870916 Ry :2S 001: 2S -1588.634375304 Ry :2PP001: 2P* -1531.366164160 Ry :2P 001: 2P -1249.877780959 Ry :3S 001: 3S -400.024793626 Ry :3PP001: 3P* -374.095889210 Ry :3P 001: 3P -309.234636292 Ry :3DD001: 3D* -268.367095865 Ry :3D 001: 3D -255.217204066 Ry :4S 001: 4S -100.954322164 Ry :4PP001: 4P* -89.290845679 Ry :4P 001: 4P -72.381276211 Ry :4DD001: 4D* -53.863016248 Ry :4D 001: 4D -50.755291398 Ry :5S 001: 5S -21.399044528 Ry :5PP001: 5P* -16.879530151 Ry :5P 001: 5P -12.878200184 Ry :4FF001: 4F* -26.427242871 Ry :4F 001: 4F -25.617679210 Ry :5DD001: 5D* -6.274050825 Ry :5D 001: 5D -5.678766339 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.246178630 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16753.188764 0.000000 34740271.395558 34757024.584322 :RTO002: 2 15.255466 0.000000 304.084066 319.339533 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9331742 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3739820 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6895547 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99671 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9370377 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3733977 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6895646 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011204 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002337 :DIS : CHARGE DISTANCE ( 0.0011204 for atom 1 spin 1) 0.0006771 :BIG check (qbig,qrms,qtot) 0.373D-03 0.572D-03 0.677D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0033437 :DIRB : |BROYD|= 0.648D-02 |PRATT|= 0.237D-02 ANGLE= 23.9 DEGREES MSR1 MIXING SCHEME WITH 0.199 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9368057 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3735035 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6896908 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04940455 ------- UO.scf0 -------- --------- :ITE071: 71. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55420E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96112E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6162980E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6162980E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5304639E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5304639E-02 :DEN : DENSITY INTEGRALS = -20850.39345463 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97077 -3.97077 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33653 -3.97077 -1.36576 v5,v5c,v5x -5.33653 -3.97077 -1.36576 :VZERY:v0,v0c,v0x -0.88593 0.00000 -0.88593 v5,v5c,v5x -0.88593 0.00000 -0.88593 :VZERX:v0,v0c,v0x -0.88593 0.00000 -0.88593 v5,v5c,v5x -0.88593 0.00000 -0.88593 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1625 E(BOTTOM)= -2.564 E(TOP)= -1.761 LOCAL ORBITAL :E1_0001: E( 1)= -0.2180 E(BOTTOM)= -1.064 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7850 E(BOTTOM)= 0.785 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4260 E(BOTTOM)= -0.852 E(TOP)= 0.000 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1286007 -0.3884908 -0.2421989 -0.2421989 -0.2421989 :EIG00006: 0.6906885 0.6906885 0.6906885 1.0293044 1.0643725 :EIG00011: 1.1538221 1.1538221 1.1538221 1.1862908 1.1862908 :EIG00016: 1.1862908 1.2351943 1.2351943 1.2351943 1.3805479 :EIG00021: 1.3805479 1.9495585 2.9332666 2.9332666 2.9332666 :EIG00026: 3.0867263 3.0867263 3.0867263 3.2799392 3.3350872 :EIG00031: 3.3350872 3.5357249 3.5357249 3.5357249 4.0627460 :EIG00036: 4.0627460 4.0627460 4.2169502 4.2169502 4.5259994 :EIG00041: 4.5259994 4.5259994 4.5501778 4.6561153 4.6561153 :EIG00046: 4.6561153 4.8388546 4.8388546 4.8388546 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1286007 -2.1286007 -0.6377083 -0.6377083 -0.3884908 -0.3884908 -0.0685729 -0.0685729 -0.0685728 -0.0685728 0.6789316 0.6789316 0.6993916 0.6993916 0.6993916 0.6993916 1.0240482 1.0240482 1.0643725 1.0643725 1.1413856 1.1413856 1.1413856 1.1413856 1.1718203 1.1718203 1.1725843 1.1725843 1.1725843 1.1725843 1.1810254 1.1810254 1.2423031 1.2423031 1.2423031 1.2423031 1.2591418 1.2591418 1.3827297 1.3827297 1.3827297 1.3827297 1.9501793 1.9501793 2.9242199 2.9242199 2.9352334 2.9352334 2.9352334 2.9352334 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14966 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.377443 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0047 5.2564 0.7786 2.3271 0.0000 0.0000 0.0000 0.2289 0.5958 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9393 -2.1032 4.9424 -0.3356 0.0232 -0.3098 0.0101 -0.2655 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0654 0.6488 0.3141 0.7081 0.7554 0.8455 2.3170 1.0756 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.689357 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8926 4.6237 0.1370 0.0278 0.0000 0.0000 0.0000 0.0607 0.1155 0.0000 0.0000 0.0000 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: 1.8716 -0.3747 0.1786 -0.2584 0.0374 -0.3148 0.0112 -0.3753 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: 0.0211 0.7535 4.4451 0.6877 0.0996 0.9594 0.0166 0.9604 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.358793656 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.71125361393 = 11.7465316041 sum_i Sigma_oo(i)*n(i)/2= 11.9765737037 *n/2= 12.8956211358 :EORB -0.381044018089 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.449788154 Ry :2S 001: 2S -1588.635213457 Ry :2PP001: 2P* -1531.367021079 Ry :2P 001: 2P -1249.878619735 Ry :3S 001: 3S -400.025486871 Ry :3PP001: 3P* -374.096595922 Ry :3P 001: 3P -309.235315359 Ry :3DD001: 3D* -268.367806828 Ry :3D 001: 3D -255.217906694 Ry :4S 001: 4S -100.954778679 Ry :4PP001: 4P* -89.291305063 Ry :4P 001: 4P -72.381694814 Ry :4DD001: 4D* -53.863440801 Ry :4D 001: 4D -50.755704367 Ry :5S 001: 5S -21.399241661 Ry :5PP001: 5P* -16.879716151 Ry :5P 001: 5P -12.878355212 Ry :4FF001: 4F* -26.427671201 Ry :4F 001: 4F -25.618101792 Ry :5DD001: 5D* -6.274177661 Ry :5D 001: 5D -5.678885287 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.245979356 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16753.338873 0.000000 34740273.446110 34757026.784984 :RTO002: 2 15.255100 0.000000 304.083424 319.338524 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9331792 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3741752 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6893568 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99671 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9368057 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3735035 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6896908 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007362 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003239 :DIS : CHARGE DISTANCE ( 0.0007362 for atom 1 spin 1) 0.0005301 :BIG check (qbig,qrms,qtot) 0.245D-03 0.402D-03 0.530D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0016880 :DIRB : |BROYD|= 0.204D-02 |PRATT|= 0.142D-02 ANGLE= 30.2 DEGREES MSR1 MIXING SCHEME WITH 0.199 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9367620 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3736024 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6896355 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04941905 ------- UO.scf0 -------- --------- :ITE072: 72. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55419E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96109E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6163858E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6163858E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5303604E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5303604E-02 :DEN : DENSITY INTEGRALS = -20850.39668946 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97066 -3.97066 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33640 -3.97066 -1.36574 v5,v5c,v5x -5.33640 -3.97066 -1.36574 :VZERY:v0,v0c,v0x -0.88592 0.00000 -0.88592 v5,v5c,v5x -0.88592 0.00000 -0.88592 :VZERX:v0,v0c,v0x -0.88592 0.00000 -0.88592 v5,v5c,v5x -0.88592 0.00000 -0.88592 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1625 E(BOTTOM)= -2.564 E(TOP)= -1.761 LOCAL ORBITAL :E1_0001: E( 1)= -0.2180 E(BOTTOM)= -1.064 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7850 E(BOTTOM)= 0.785 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4260 E(BOTTOM)= -0.852 E(TOP)= 0.000 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1285661 -0.3885318 -0.2421757 -0.2421757 -0.2421757 :EIG00006: 0.6906584 0.6906584 0.6906584 1.0293191 1.0643569 :EIG00011: 1.1538188 1.1538188 1.1538188 1.1863326 1.1863326 :EIG00016: 1.1863326 1.2352284 1.2352284 1.2352284 1.3805532 :EIG00021: 1.3805532 1.9495543 2.9332484 2.9332484 2.9332484 :EIG00026: 3.0867189 3.0867189 3.0867189 3.2799225 3.3350853 :EIG00031: 3.3350853 3.5357192 3.5357192 3.5357192 4.0627409 :EIG00036: 4.0627409 4.0627409 4.2169403 4.2169403 4.5260012 :EIG00041: 4.5260012 4.5260012 4.5501732 4.6561116 4.6561116 :EIG00046: 4.6561116 4.8388376 4.8388376 4.8388376 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1285661 -2.1285661 -0.6376800 -0.6376800 -0.3885318 -0.3885318 -0.0685524 -0.0685524 -0.0685523 -0.0685523 0.6788996 0.6788996 0.6993631 0.6993631 0.6993631 0.6993631 1.0240641 1.0240641 1.0643569 1.0643569 1.1413828 1.1413828 1.1413828 1.1413828 1.1718165 1.1718165 1.1726238 1.1726238 1.1726238 1.1726238 1.1810660 1.1810660 1.2423389 1.2423389 1.2423389 1.2423389 1.2591764 1.2591764 1.3827348 1.3827348 1.3827348 1.3827348 1.9501751 1.9501751 2.9242042 2.9242042 2.9352145 2.9352145 2.9352146 2.9352146 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.14968 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.377171 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0047 5.2564 0.7786 2.3268 0.0000 0.0000 0.0000 0.2289 0.5958 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9393 -2.1032 4.9423 -0.3356 0.0232 -0.3098 0.0101 -0.2655 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0654 0.6488 0.3141 0.7081 0.7554 0.8456 2.3167 1.0756 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.689519 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8926 4.6239 0.1370 0.0278 0.0000 0.0000 0.0000 0.0607 0.1155 0.0000 0.0000 0.0000 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: 1.8716 -0.3748 0.1786 -0.2584 0.0374 -0.3148 0.0112 -0.3753 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: 0.0211 0.7534 4.4452 0.6876 0.0997 0.9594 0.0166 0.9604 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.358797095 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.71125361393 = 11.7465316041 sum_i Sigma_oo(i)*n(i)/2= 11.9765737037 *n/2= 12.8956211358 :EORB -0.381044018089 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.449770616 Ry :2S 001: 2S -1588.635184690 Ry :2PP001: 2P* -1531.366994744 Ry :2P 001: 2P -1249.878591049 Ry :3S 001: 3S -400.025447591 Ry :3PP001: 3P* -374.096557198 Ry :3P 001: 3P -309.235275994 Ry :3DD001: 3D* -268.367768059 Ry :3D 001: 3D -255.217867576 Ry :4S 001: 4S -100.954738714 Ry :4PP001: 4P* -89.291265117 Ry :4P 001: 4P -72.381653921 Ry :4DD001: 4D* -53.863399814 Ry :4D 001: 4D -50.755663037 Ry :5S 001: 5S -21.399188672 Ry :5PP001: 5P* -16.879662572 Ry :5P 001: 5P -12.878300189 Ry :4FF001: 4F* -26.427629150 Ry :4F 001: 4F -25.618059627 Ry :5DD001: 5D* -6.274122787 Ry :5D 001: 5D -5.678830559 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.245989844 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16753.207861 0.000000 34740273.553381 34757026.761241 :RTO002: 2 15.255261 0.000000 304.083199 319.338460 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9332884 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3739036 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6895191 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99671 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9367620 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3736024 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6896355 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003371 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001978 :DIS : CHARGE DISTANCE ( 0.0003371 for atom 1 spin 1) 0.0002674 :BIG check (qbig,qrms,qtot) 0.112D-03 0.195D-03 0.267D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0011185 :DIRB : |BROYD|= 0.251D-02 |PRATT|= 0.820D-03 ANGLE= 31.6 DEGREES MSR1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9367046 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3737043 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6895910 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04940210 ------- UO.scf0 -------- --------- :ITE073: 73. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55417E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96107E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6164814E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6164814E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5302645E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5302645E-02 :DEN : DENSITY INTEGRALS = -20850.39986198 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97053 -3.97053 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33624 -3.97053 -1.36571 v5,v5c,v5x -5.33624 -3.97053 -1.36571 :VZERY:v0,v0c,v0x -0.88591 0.00000 -0.88591 v5,v5c,v5x -0.88591 0.00000 -0.88591 :VZERX:v0,v0c,v0x -0.88591 0.00000 -0.88591 v5,v5c,v5x -0.88591 0.00000 -0.88591 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1625 E(BOTTOM)= -2.564 E(TOP)= -1.761 LOCAL ORBITAL :E1_0001: E( 1)= -0.2180 E(BOTTOM)= -1.064 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7850 E(BOTTOM)= 0.785 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4260 E(BOTTOM)= -0.852 E(TOP)= 0.000 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1285337 -0.3885491 -0.2421544 -0.2421544 -0.2421544 :EIG00006: 0.6906475 0.6906475 0.6906475 1.0293282 1.0643443 :EIG00011: 1.1538134 1.1538134 1.1538134 1.1863730 1.1863730 :EIG00016: 1.1863730 1.2352669 1.2352669 1.2352669 1.3805580 :EIG00021: 1.3805580 1.9495455 2.9332375 2.9332375 2.9332375 :EIG00026: 3.0867102 3.0867102 3.0867102 3.2799088 3.3350819 :EIG00031: 3.3350819 3.5357193 3.5357193 3.5357193 4.0627352 :EIG00036: 4.0627352 4.0627352 4.2169341 4.2169341 4.5260018 :EIG00041: 4.5260018 4.5260018 4.5501721 4.6561051 4.6561051 :EIG00046: 4.6561051 4.8388218 4.8388218 4.8388218 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1285337 -2.1285337 -0.6376541 -0.6376541 -0.3885491 -0.3885491 -0.0685335 -0.0685335 -0.0685335 -0.0685335 0.6788875 0.6788875 0.6993532 0.6993532 0.6993533 0.6993533 1.0240745 1.0240745 1.0643443 1.0643443 1.1413778 1.1413778 1.1413778 1.1413778 1.1718106 1.1718106 1.1726638 1.1726638 1.1726638 1.1726638 1.1811051 1.1811051 1.2423776 1.2423776 1.2423776 1.2423776 1.2592150 1.2592150 1.3827394 1.3827394 1.3827394 1.3827394 1.9501664 1.9501664 2.9241936 2.9241936 2.9352036 2.9352036 2.9352036 2.9352036 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15114 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.369747 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0048 5.2565 0.7823 2.3154 0.0000 0.0000 0.0000 0.2290 0.6000 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9393 -2.1031 4.9423 -0.3356 0.0232 -0.3098 0.0101 -0.2655 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0655 0.6490 0.3142 0.7081 0.7591 0.8465 2.3053 1.0758 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.691751 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8927 4.6256 0.1374 0.0278 0.0000 0.0000 0.0000 0.0606 0.1160 0.0000 0.0000 0.0000 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: 1.8716 -0.3748 0.1786 -0.2584 0.0374 -0.3148 0.0112 -0.3753 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: 0.0211 0.7530 4.4470 0.6878 0.1000 0.9598 0.0166 0.9605 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.359599455 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.75379576519 = 11.7702086643 sum_i Sigma_oo(i)*n(i)/2= 12.0280613381 *n/2= 12.9500380927 :EORB -0.381916800281 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.449762523 Ry :2S 001: 2S -1588.635163346 Ry :2PP001: 2P* -1531.366976234 Ry :2P 001: 2P -1249.878569797 Ry :3S 001: 3S -400.025414187 Ry :3PP001: 3P* -374.096524440 Ry :3P 001: 3P -309.235242481 Ry :3DD001: 3D* -268.367735223 Ry :3D 001: 3D -255.217834337 Ry :4S 001: 4S -100.954704344 Ry :4PP001: 4P* -89.291230772 Ry :4P 001: 4P -72.381618473 Ry :4DD001: 4D* -53.863364262 Ry :4D 001: 4D -50.755627088 Ry :5S 001: 5S -21.399139485 Ry :5PP001: 5P* -16.879612666 Ry :5P 001: 5P -12.878248480 Ry :4FF001: 4F* -26.427592404 Ry :4F 001: 4F -25.618022748 Ry :5DD001: 5D* -6.274070880 Ry :5D 001: 5D -5.678778707 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.245893123 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16753.938118 0.000000 34740273.678795 34757027.616913 :RTO002: 2 15.255894 0.000000 304.082802 319.338695 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9384810 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3664788 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6917512 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99671 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9367046 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3737043 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6895910 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0076416 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016191 :DIS : CHARGE DISTANCE ( 0.0076416 for atom 1 spin 1) 0.0046303 :BIG check (qbig,qrms,qtot) 0.255D-02 0.391D-02 0.463D-02 :REDuction and QMX before broyd: 1.0003 1.0003 0.1954 :PLANE: INTERSTITAL DISTANCE 0.0053860 :DIRB : |BROYD|= 0.815D-03 |PRATT|= 0.118D-01 ANGLE= 43.2 DEGREES MSR1 MIXING SCHEME WITH 0.195 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9367454 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3736385 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6896161 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04959715 ------- UO.scf0 -------- --------- :ITE074: 74. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55417E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96108E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6164510E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6164510E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5302931E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5302931E-02 :DEN : DENSITY INTEGRALS = -20850.39403673 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97059 -3.97059 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33631 -3.97059 -1.36572 v5,v5c,v5x -5.33631 -3.97059 -1.36572 :VZERY:v0,v0c,v0x -0.88592 0.00000 -0.88592 v5,v5c,v5x -0.88592 0.00000 -0.88592 :VZERX:v0,v0c,v0x -0.88592 0.00000 -0.88592 v5,v5c,v5x -0.88592 0.00000 -0.88592 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1625 E(BOTTOM)= -2.564 E(TOP)= -1.761 LOCAL ORBITAL :E1_0001: E( 1)= -0.2180 E(BOTTOM)= -1.064 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7850 E(BOTTOM)= 0.785 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4260 E(BOTTOM)= -0.852 E(TOP)= 0.000 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1285644 -0.3885314 -0.2421752 -0.2421752 -0.2421752 :EIG00006: 0.6906586 0.6906586 0.6906586 1.0293064 1.0643499 :EIG00011: 1.1538123 1.1538123 1.1538123 1.1863346 1.1863346 :EIG00016: 1.1863346 1.2352347 1.2352347 1.2352347 1.3805523 :EIG00021: 1.3805523 1.9495390 2.9332421 2.9332421 2.9332421 :EIG00026: 3.0867090 3.0867090 3.0867090 3.2799161 3.3350810 :EIG00031: 3.3350810 3.5357166 3.5357166 3.5357166 4.0627332 :EIG00036: 4.0627332 4.0627332 4.2169340 4.2169340 4.5259992 :EIG00041: 4.5259992 4.5259992 4.5501706 4.6561029 4.6561029 :EIG00046: 4.6561029 4.8388289 4.8388289 4.8388289 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1285644 -2.1285644 -0.6376790 -0.6376790 -0.3885314 -0.3885314 -0.0685522 -0.0685522 -0.0685522 -0.0685522 0.6788999 0.6788999 0.6993633 0.6993633 0.6993633 0.6993633 1.0240519 1.0240519 1.0643499 1.0643499 1.1413764 1.1413764 1.1413764 1.1413764 1.1718099 1.1718099 1.1726270 1.1726270 1.1726270 1.1726270 1.1810675 1.1810675 1.2423441 1.2423441 1.2423441 1.2423441 1.2591826 1.2591826 1.3827338 1.3827338 1.3827338 1.3827338 1.9501599 1.9501599 2.9241970 2.9241970 2.9352085 2.9352085 2.9352085 2.9352085 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15112 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.369935 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0048 5.2565 0.7823 2.3156 0.0000 0.0000 0.0000 0.2290 0.5999 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9393 -2.1032 4.9423 -0.3356 0.0232 -0.3098 0.0101 -0.2655 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0655 0.6490 0.3142 0.7081 0.7591 0.8465 2.3055 1.0758 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.691658 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8927 4.6256 0.1374 0.0278 0.0000 0.0000 0.0000 0.0606 0.1160 0.0000 0.0000 0.0000 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: 1.8716 -0.3748 0.1786 -0.2584 0.0374 -0.3148 0.0112 -0.3753 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: 0.0211 0.7530 4.4469 0.6878 0.1000 0.9598 0.0166 0.9605 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.359451726 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.75379576519 = 11.7702086643 sum_i Sigma_oo(i)*n(i)/2= 12.0280613381 *n/2= 12.9500380927 :EORB -0.381916800281 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.449846357 Ry :2S 001: 2S -1588.635248623 Ry :2PP001: 2P* -1531.367061257 Ry :2P 001: 2P -1249.878655064 Ry :3S 001: 3S -400.025497782 Ry :3PP001: 3P* -374.096608388 Ry :3P 001: 3P -309.235325468 Ry :3DD001: 3D* -268.367819368 Ry :3D 001: 3D -255.217918266 Ry :4S 001: 4S -100.954777080 Ry :4PP001: 4P* -89.291303624 Ry :4P 001: 4P -72.381689686 Ry :4DD001: 4D* -53.863435770 Ry :4D 001: 4D -50.755698151 Ry :5S 001: 5S -21.399202274 Ry :5PP001: 5P* -16.879674709 Ry :5P 001: 5P -12.878308260 Ry :4FF001: 4F* -26.427664514 Ry :4F 001: 4F -25.618094613 Ry :5DD001: 5D* -6.274127402 Ry :5D 001: 5D -5.678834224 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.245887335 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16754.047659 0.000000 34740273.746913 34757027.794572 :RTO002: 2 15.255820 0.000000 304.082878 319.338698 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9383864 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3666672 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6916576 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99671 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9367454 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3736385 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6896161 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0073822 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015260 :DIS : CHARGE DISTANCE ( 0.0073822 for atom 1 spin 1) 0.0044541 :BIG check (qbig,qrms,qtot) 0.246D-02 0.377D-02 0.445D-02 :REDuction and QMX before broyd: 1.0002 1.0002 0.1956 :PLANE: INTERSTITAL DISTANCE 0.0052517 :DIRB : |BROYD|= 0.142D-01 |PRATT|= 0.114D-01 ANGLE= 38.1 DEGREES MSR1 MIXING SCHEME WITH 0.196 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9378621 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3723032 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6898347 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04960857 ------- UO.scf0 -------- --------- :ITE075: 75. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55431E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96131E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6156743E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6156743E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5303974E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5303974E-02 :DEN : DENSITY INTEGRALS = -20850.28586992 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97179 -3.97179 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33756 -3.97179 -1.36576 v5,v5c,v5x -5.33756 -3.97179 -1.36576 :VZERY:v0,v0c,v0x -0.88600 0.00000 -0.88600 v5,v5c,v5x -0.88600 0.00000 -0.88600 :VZERX:v0,v0c,v0x -0.88600 0.00000 -0.88600 v5,v5c,v5x -0.88600 0.00000 -0.88600 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1635 E(BOTTOM)= -2.565 E(TOP)= -1.762 LOCAL ORBITAL :E1_0001: E( 1)= -0.2180 E(BOTTOM)= -1.064 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7850 E(BOTTOM)= 0.785 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4260 E(BOTTOM)= -0.852 E(TOP)= 0.000 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1291786 -0.3883226 -0.2425926 -0.2425926 -0.2425926 :EIG00006: 0.6907627 0.6907627 0.6907627 1.0288581 1.0644381 :EIG00011: 1.1537904 1.1537904 1.1537904 1.1855613 1.1855613 :EIG00016: 1.1855613 1.2345634 1.2345634 1.2345634 1.3804332 :EIG00021: 1.3804332 1.9493991 2.9332810 2.9332810 2.9332810 :EIG00026: 3.0866613 3.0866613 3.0866613 3.2800324 3.3350664 :EIG00031: 3.3350664 3.5356213 3.5356213 3.5356213 4.0626740 :EIG00036: 4.0626740 4.0626740 4.2168741 4.2168741 4.5259424 :EIG00041: 4.5259424 4.5259424 4.5501219 4.6560558 4.6560558 :EIG00046: 4.6560558 4.8389408 4.8389408 4.8389408 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1291786 -2.1291786 -0.6381754 -0.6381754 -0.3883226 -0.3883226 -0.0689281 -0.0689281 -0.0689281 -0.0689281 0.6790258 0.6790258 0.6994489 0.6994489 0.6994489 0.6994489 1.0235856 1.0235856 1.0644381 1.0644381 1.1413481 1.1413481 1.1413481 1.1413481 1.1717945 1.1717945 1.1718783 1.1718783 1.1718783 1.1718783 1.1803097 1.1803097 1.2416529 1.2416529 1.2416529 1.2416529 1.2585111 1.2585111 1.3826175 1.3826175 1.3826175 1.3826175 1.9500190 1.9500190 2.9242222 2.9242222 2.9352513 2.9352513 2.9352513 2.9352513 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.373539 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0048 5.2569 0.7815 2.3197 0.0000 0.0000 0.0000 0.2291 0.5988 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9394 -2.1038 4.9430 -0.3360 0.0232 -0.3098 0.0101 -0.2656 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0654 0.6490 0.3139 0.7081 0.7583 0.8461 2.3096 1.0752 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690252 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8926 4.6244 0.1372 0.0278 0.0000 0.0000 0.0000 0.0606 0.1158 0.0000 0.0000 0.0000 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: 1.8715 -0.3746 0.1784 -0.2588 0.0374 -0.3152 0.0112 -0.3757 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: 0.0211 0.7531 4.4460 0.6879 0.0998 0.9594 0.0166 0.9601 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.355432574 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.75379576519 = 11.7702086643 sum_i Sigma_oo(i)*n(i)/2= 12.0280613381 *n/2= 12.9500380927 :EORB -0.381916800281 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.451199627 Ry :2S 001: 2S -1588.636654804 Ry :2PP001: 2P* -1531.368455768 Ry :2P 001: 2P -1249.880060778 Ry :3S 001: 3S -400.026940536 Ry :3PP001: 3P* -374.098050908 Ry :3P 001: 3P -309.236764579 Ry :3DD001: 3D* -268.369262749 Ry :3D 001: 3D -255.219361844 Ry :4S 001: 4S -100.956140232 Ry :4PP001: 4P* -89.292667333 Ry :4P 001: 4P -72.383040839 Ry :4DD001: 4D* -53.864788972 Ry :4D 001: 4D -50.757047975 Ry :5S 001: 5S -21.400459801 Ry :5PP001: 5P* -16.880918317 Ry :5P 001: 5P -12.879509617 Ry :4FF001: 4F* -26.429025350 Ry :4F 001: 4F -25.619453382 Ry :5DD001: 5D* -6.275264032 Ry :5D 001: 5D -5.679950915 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.245919954 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16755.871140 0.000000 34740274.304274 34757030.175413 :RTO002: 2 15.255015 0.000000 304.083997 319.339011 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9361886 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3702727 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902517 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99671 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9378621 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3723032 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6898347 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024232 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003681 :DIS : CHARGE DISTANCE ( 0.0024232 for atom 1 spin 1) 0.0013956 :BIG check (qbig,qrms,qtot) 0.808D-03 0.123D-02 0.140D-02 :REDuction and QMX before broyd: 1.0000 1.0000 0.1986 :PLANE: INTERSTITAL DISTANCE 0.0045902 :DIRB : |BROYD|= 0.380D-02 |PRATT|= 0.398D-02 ANGLE= 34.6 DEGREES MSR1 MIXING SCHEME WITH 0.197 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9381459 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3720533 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6898008 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04987853 ------- UO.scf0 -------- --------- :ITE076: 76. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55431E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96133E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6159811E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6159811E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5301299E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5301299E-02 :DEN : DENSITY INTEGRALS = -20850.25771475 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97192 -3.97192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33762 -3.97192 -1.36570 v5,v5c,v5x -5.33762 -3.97192 -1.36570 :VZERY:v0,v0c,v0x -0.88601 0.00000 -0.88601 v5,v5c,v5x -0.88601 0.00000 -0.88601 :VZERX:v0,v0c,v0x -0.88601 0.00000 -0.88601 v5,v5c,v5x -0.88601 0.00000 -0.88601 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1635 E(BOTTOM)= -2.565 E(TOP)= -1.762 LOCAL ORBITAL :E1_0001: E( 1)= -0.2180 E(BOTTOM)= -1.064 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4250 E(BOTTOM)= -0.852 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1293221 -0.3883239 -0.2426928 -0.2426928 -0.2426928 :EIG00006: 0.6907447 0.6907447 0.6907447 1.0287290 1.0644307 :EIG00011: 1.1537684 1.1537684 1.1537684 1.1854183 1.1854183 :EIG00016: 1.1854183 1.2344485 1.2344485 1.2344485 1.3803982 :EIG00021: 1.3803982 1.9495798 2.9336320 2.9336320 2.9336320 :EIG00026: 3.0866195 3.0866195 3.0866195 3.2800297 3.3350472 :EIG00031: 3.3350472 3.5356008 3.5356008 3.5356008 4.0634126 :EIG00036: 4.0634126 4.0634126 4.2168246 4.2168246 4.5259210 :EIG00041: 4.5259210 4.5259210 4.5500825 4.6560222 4.6560222 :EIG00046: 4.6560222 4.8389350 4.8389350 4.8389350 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1293221 -2.1293221 -0.6382925 -0.6382925 -0.3883239 -0.3883239 -0.0690196 -0.0690196 -0.0690196 -0.0690196 0.6790122 0.6790122 0.6994276 0.6994276 0.6994276 0.6994276 1.0234593 1.0234593 1.0644307 1.0644307 1.1413248 1.1413248 1.1413248 1.1413248 1.1717579 1.1717579 1.1717579 1.1717579 1.1717736 1.1717736 1.1801698 1.1801698 1.2415220 1.2415220 1.2415220 1.2415220 1.2583805 1.2583805 1.3825829 1.3825829 1.3825829 1.3825829 1.9501985 1.9501985 2.9245421 2.9245421 2.9356111 2.9356111 2.9356111 2.9356111 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15059 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.374059 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0048 5.2569 0.7814 2.3203 0.0000 0.0000 0.0000 0.2291 0.5987 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9394 -2.1040 4.9431 -0.3361 0.0232 -0.3098 0.0101 -0.2656 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0654 0.6490 0.3138 0.7081 0.7582 0.8460 2.3102 1.0750 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690066 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8926 4.6243 0.1372 0.0278 0.0000 0.0000 0.0000 0.0606 0.1158 0.0000 0.0000 0.0000 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: 1.8715 -0.3746 0.1784 -0.2589 0.0373 -0.3152 0.0112 -0.3757 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: 0.0211 0.7531 4.4459 0.6878 0.0998 0.9593 0.0166 0.9600 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.354149395 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.75379576519 = 11.7702086643 sum_i Sigma_oo(i)*n(i)/2= 12.0280613381 *n/2= 12.9500380927 :EORB -0.381916800281 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.451567244 Ry :2S 001: 2S -1588.637022223 Ry :2PP001: 2P* -1531.368822482 Ry :2P 001: 2P -1249.880428039 Ry :3S 001: 3S -400.027314847 Ry :3PP001: 3P* -374.098424869 Ry :3P 001: 3P -309.237138742 Ry :3DD001: 3D* -268.369636096 Ry :3D 001: 3D -255.219735415 Ry :4S 001: 4S -100.956503331 Ry :4PP001: 4P* -89.293030421 Ry :4P 001: 4P -72.383399903 Ry :4DD001: 4D* -53.865148212 Ry :4D 001: 4D -50.757406034 Ry :5S 001: 5S -21.400777798 Ry :5PP001: 5P* -16.881230805 Ry :5P 001: 5P -12.879806140 Ry :4FF001: 4F* -26.429385493 Ry :4F 001: 4F -25.619812951 Ry :5DD001: 5D* -6.275539482 Ry :5D 001: 5D -5.680220108 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.245808799 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16756.323873 0.000000 34740274.575792 34757030.899665 :RTO002: 2 15.254883 0.000000 304.083520 319.338403 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9358538 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3707934 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6900663 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99671 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9381459 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3720533 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6898008 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020030 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002729 :DIS : CHARGE DISTANCE ( 0.0020030 for atom 1 spin 1) 0.0011380 :BIG check (qbig,qrms,qtot) 0.668D-03 0.101D-02 0.114D-02 :REDuction and QMX before broyd: 1.0000 1.0000 0.1989 :PLANE: INTERSTITAL DISTANCE 0.0036059 :DIRB : |BROYD|= 0.902D-02 |PRATT|= 0.326D-02 ANGLE= 33.3 DEGREES MSR1 MIXING SCHEME WITH 0.198 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9387196 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3716626 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6896178 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04986016 ------- UO.scf0 -------- --------- :ITE077: 77. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55431E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96132E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6168136E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6168136E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5295727E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5295727E-02 :DEN : DENSITY INTEGRALS = -20850.20588099 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97217 -3.97217 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33773 -3.97217 -1.36556 v5,v5c,v5x -5.33773 -3.97217 -1.36556 :VZERY:v0,v0c,v0x -0.88602 0.00000 -0.88602 v5,v5c,v5x -0.88602 0.00000 -0.88602 :VZERX:v0,v0c,v0x -0.88602 0.00000 -0.88602 v5,v5c,v5x -0.88602 0.00000 -0.88602 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1635 E(BOTTOM)= -2.565 E(TOP)= -1.762 LOCAL ORBITAL :E1_0001: E( 1)= -0.2190 E(BOTTOM)= -1.064 E(TOP)= 0.626 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4260 E(BOTTOM)= -0.852 E(TOP)= 0.000 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1296111 -0.3883913 -0.2428954 -0.2428954 -0.2428954 :EIG00006: 0.6906551 0.6906551 0.6906551 1.0284577 1.0643987 :EIG00011: 1.1537176 1.1537176 1.1537176 1.1850554 1.1850554 :EIG00016: 1.1850554 1.2341109 1.2341109 1.2341109 1.3803183 :EIG00021: 1.3803183 1.9494335 2.9335480 2.9335480 2.9335480 :EIG00026: 3.0865213 3.0865213 3.0865213 3.2800178 3.3350001 :EIG00031: 3.3350001 3.5354891 3.5354891 3.5354891 4.0633148 :EIG00036: 4.0633148 4.0633148 4.2166936 4.2166936 4.5258704 :EIG00041: 4.5258704 4.5258704 4.5500227 4.6559491 4.6559491 :EIG00046: 4.6559491 4.8389018 4.8389018 4.8389018 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1296111 -2.1296111 -0.6385269 -0.6385269 -0.3883913 -0.3883913 -0.0692056 -0.0692056 -0.0692055 -0.0692055 0.6789290 0.6789290 0.6993329 0.6993329 0.6993329 0.6993329 1.0231815 1.0231815 1.0643987 1.0643987 1.1412718 1.1412718 1.1412718 1.1412718 1.1713990 1.1713990 1.1713990 1.1713990 1.1717251 1.1717251 1.1798122 1.1798122 1.2411811 1.2411811 1.2411811 1.2411811 1.2580452 1.2580452 1.3825039 1.3825039 1.3825039 1.3825039 1.9500519 1.9500519 2.9244603 2.9244603 2.9355266 2.9355266 2.9355266 2.9355266 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15036 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.375349 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0048 5.2571 0.7810 2.3219 0.0000 0.0000 0.0000 0.2291 0.5982 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9394 -2.1043 4.9433 -0.3362 0.0232 -0.3099 0.0101 -0.2657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0654 0.6489 0.3137 0.7080 0.7578 0.8458 2.3118 1.0747 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.689791 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8926 4.6241 0.1371 0.0278 0.0000 0.0000 0.0000 0.0606 0.1157 0.0000 0.0000 0.0000 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: 1.8715 -0.3746 0.1783 -0.2590 0.0373 -0.3154 0.0112 -0.3759 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: 0.0211 0.7530 4.4458 0.6877 0.0998 0.9591 0.0165 0.9598 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.350943872 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.75379576519 = 11.7702086643 sum_i Sigma_oo(i)*n(i)/2= 12.0280613381 *n/2= 12.9500380927 :EORB -0.381916800281 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.452093734 Ry :2S 001: 2S -1588.637583097 Ry :2PP001: 2P* -1531.369373169 Ry :2P 001: 2P -1249.880988132 Ry :3S 001: 3S -400.027949785 Ry :3PP001: 3P* -374.099054171 Ry :3P 001: 3P -309.237777562 Ry :3DD001: 3D* -268.370262373 Ry :3D 001: 3D -255.220365197 Ry :4S 001: 4S -100.957177309 Ry :4PP001: 4P* -89.293703512 Ry :4P 001: 4P -72.384074650 Ry :4DD001: 4D* -53.865821917 Ry :4D 001: 4D -50.758080234 Ry :5S 001: 5S -21.401423104 Ry :5PP001: 5P* -16.881865954 Ry :5P 001: 5P -12.880411784 Ry :4FF001: 4F* -26.430062140 Ry :4F 001: 4F -25.620489834 Ry :5DD001: 5D* -6.276102345 Ry :5D 001: 5D -5.680770253 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.245659253 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16757.137147 0.000000 34740274.571972 34757031.709120 :RTO002: 2 15.254768 0.000000 304.082481 319.337249 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9348384 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3720847 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6897914 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99671 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9387196 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3716626 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6896178 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007325 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003329 :DIS : CHARGE DISTANCE ( 0.0007325 for atom 1 spin 1) 0.0005327 :BIG check (qbig,qrms,qtot) 0.244D-03 0.402D-03 0.533D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0018540 :DIRB : |BROYD|= 0.215D-02 |PRATT|= 0.154D-02 ANGLE= 44.0 DEGREES MSR1 MIXING SCHEME WITH 0.199 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9385524 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3717650 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6896826 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04996076 ------- UO.scf0 -------- --------- :ITE078: 78. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55430E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96131E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6168888E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6168888E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5297424E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5297424E-02 :DEN : DENSITY INTEGRALS = -20850.22679129 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97208 -3.97208 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33767 -3.97208 -1.36559 v5,v5c,v5x -5.33767 -3.97208 -1.36559 :VZERY:v0,v0c,v0x -0.88602 0.00000 -0.88602 v5,v5c,v5x -0.88602 0.00000 -0.88602 :VZERX:v0,v0c,v0x -0.88602 0.00000 -0.88602 v5,v5c,v5x -0.88602 0.00000 -0.88602 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1635 E(BOTTOM)= -2.565 E(TOP)= -1.762 LOCAL ORBITAL :E1_0001: E( 1)= -0.2180 E(BOTTOM)= -1.064 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4260 E(BOTTOM)= -0.852 E(TOP)= 0.000 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1295340 -0.3883535 -0.2428432 -0.2428432 -0.2428432 :EIG00006: 0.6906952 0.6906952 0.6906952 1.0285344 1.0644077 :EIG00011: 1.1537274 1.1537274 1.1537274 1.1851570 1.1851570 :EIG00016: 1.1851570 1.2342078 1.2342078 1.2342078 1.3803360 :EIG00021: 1.3803360 1.9494730 2.9335757 2.9335757 2.9335757 :EIG00026: 3.0865462 3.0865462 3.0865462 3.2800230 3.3350056 :EIG00031: 3.3350056 3.5355219 3.5355219 3.5355219 4.0633392 :EIG00036: 4.0633392 4.0633392 4.2167287 4.2167287 4.5258793 :EIG00041: 4.5258793 4.5258793 4.5500453 4.6559644 4.6559644 :EIG00046: 4.6559644 4.8389083 4.8389083 4.8389083 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1295340 -2.1295340 -0.6384664 -0.6384664 -0.3883535 -0.3883535 -0.0691579 -0.0691579 -0.0691579 -0.0691579 0.6789678 0.6789678 0.6993740 0.6993740 0.6993740 0.6993740 1.0232602 1.0232602 1.0644077 1.0644077 1.1412822 1.1412822 1.1412822 1.1412822 1.1715004 1.1715004 1.1715004 1.1715004 1.1717343 1.1717343 1.1799123 1.1799123 1.2412782 1.2412782 1.2412782 1.2412782 1.2581409 1.2581409 1.3825213 1.3825213 1.3825213 1.3825213 1.9500914 1.9500914 2.9244853 2.9244853 2.9355550 2.9355550 2.9355550 2.9355550 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15042 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.375020 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0048 5.2570 0.7811 2.3214 0.0000 0.0000 0.0000 0.2291 0.5983 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9394 -2.1042 4.9433 -0.3362 0.0232 -0.3099 0.0101 -0.2656 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0654 0.6489 0.3138 0.7081 0.7579 0.8459 2.3114 1.0748 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.689793 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8926 4.6241 0.1371 0.0278 0.0000 0.0000 0.0000 0.0606 0.1157 0.0000 0.0000 0.0000 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: 1.8715 -0.3746 0.1783 -0.2590 0.0373 -0.3154 0.0112 -0.3758 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: 0.0211 0.7530 4.4458 0.6878 0.0998 0.9592 0.0166 0.9599 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.351920994 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.75379576519 = 11.7702086643 sum_i Sigma_oo(i)*n(i)/2= 12.0280613381 *n/2= 12.9500380927 :EORB -0.381916800281 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.451778477 Ry :2S 001: 2S -1588.637278089 Ry :2PP001: 2P* -1531.369065878 Ry :2P 001: 2P -1249.880683046 Ry :3S 001: 3S -400.027659447 Ry :3PP001: 3P* -374.098762548 Ry :3P 001: 3P -309.237488502 Ry :3DD001: 3D* -268.369970497 Ry :3D 001: 3D -255.220074118 Ry :4S 001: 4S -100.956911344 Ry :4PP001: 4P* -89.293437338 Ry :4P 001: 4P -72.383814120 Ry :4DD001: 4D* -53.865561034 Ry :4D 001: 4D -50.757821083 Ry :5S 001: 5S -21.401217111 Ry :5PP001: 5P* -16.881665094 Ry :5P 001: 5P -12.880225728 Ry :4FF001: 4F* -26.429801662 Ry :4F 001: 4F -25.620230201 Ry :5DD001: 5D* -6.275933244 Ry :5D 001: 5D -5.680606151 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.245615925 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16756.914478 0.000000 34740274.173130 34757031.087608 :RTO002: 2 15.254621 0.000000 304.082660 319.337281 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9351659 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3717558 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6897925 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99671 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9385524 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3717650 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6896826 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005409 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001696 :DIS : CHARGE DISTANCE ( 0.0005409 for atom 1 spin 1) 0.0003552 :BIG check (qbig,qrms,qtot) 0.180D-03 0.283D-03 0.355D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0016393 :DIRB : |BROYD|= 0.134D-02 |PRATT|= 0.106D-02 ANGLE= 28.8 DEGREES MSR1 MIXING SCHEME WITH 0.199 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9385577 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3717689 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6896735 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04993397 ------- UO.scf0 -------- --------- :ITE079: 79. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55430E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96130E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6170883E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6170883E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5297673E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5297673E-02 :DEN : DENSITY INTEGRALS = -20850.23629466 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97208 -3.97208 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33767 -3.97208 -1.36558 v5,v5c,v5x -5.33767 -3.97208 -1.36558 :VZERY:v0,v0c,v0x -0.88602 0.00000 -0.88602 v5,v5c,v5x -0.88602 0.00000 -0.88602 :VZERX:v0,v0c,v0x -0.88602 0.00000 -0.88602 v5,v5c,v5x -0.88602 0.00000 -0.88602 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1635 E(BOTTOM)= -2.565 E(TOP)= -1.762 LOCAL ORBITAL :E1_0001: E( 1)= -0.2180 E(BOTTOM)= -1.064 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4260 E(BOTTOM)= -0.852 E(TOP)= 0.000 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1295240 -0.3883513 -0.2428374 -0.2428374 -0.2428374 :EIG00006: 0.6906985 0.6906985 0.6906985 1.0285505 1.0644085 :EIG00011: 1.1537279 1.1537279 1.1537279 1.1851732 1.1851732 :EIG00016: 1.1851732 1.2342211 1.2342211 1.2342211 1.3803355 :EIG00021: 1.3803355 1.9494823 2.9335792 2.9335792 2.9335792 :EIG00026: 3.0865489 3.0865489 3.0865489 3.2800233 3.3350026 :EIG00031: 3.3350026 3.5355264 3.5355264 3.5355264 4.0633410 :EIG00036: 4.0633410 4.0633410 4.2167284 4.2167284 4.5258775 :EIG00041: 4.5258775 4.5258775 4.5500491 4.6559659 4.6559659 :EIG00046: 4.6559659 4.8389062 4.8389062 4.8389062 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1295240 -2.1295240 -0.6384593 -0.6384593 -0.3883513 -0.3883513 -0.0691528 -0.0691528 -0.0691528 -0.0691528 0.6789707 0.6789707 0.6993776 0.6993776 0.6993776 0.6993776 1.0232765 1.0232765 1.0644085 1.0644085 1.1412828 1.1412828 1.1412828 1.1412828 1.1715161 1.1715161 1.1715161 1.1715161 1.1717347 1.1717347 1.1799284 1.1799284 1.2412920 1.2412920 1.2412920 1.2412920 1.2581540 1.2581540 1.3825208 1.3825208 1.3825208 1.3825208 1.9501008 1.9501008 2.9244887 2.9244887 2.9355586 2.9355586 2.9355586 2.9355586 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15181 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.367703 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0049 5.2571 0.7850 2.3100 0.0000 0.0000 0.0000 0.2292 0.6027 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9394 -2.1042 4.9433 -0.3362 0.0232 -0.3099 0.0101 -0.2656 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0655 0.6492 0.3139 0.7080 0.7618 0.8466 2.2999 1.0747 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.692222 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8926 4.6261 0.1375 0.0278 0.0000 0.0000 0.0000 0.0606 0.1162 0.0000 0.0000 0.0000 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: 1.8715 -0.3746 0.1783 -0.2590 0.0373 -0.3154 0.0112 -0.3758 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: 0.0211 0.7521 4.4478 0.6880 0.1001 0.9593 0.0166 0.9596 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.352160221 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.78413059287 = 11.7911874659 sum_i Sigma_oo(i)*n(i)/2= 12.0622807487 *n/2= 12.9882663989 :EORB -0.3824969603 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.451556472 Ry :2S 001: 2S -1588.637077408 Ry :2PP001: 2P* -1531.368859831 Ry :2P 001: 2P -1249.880482088 Ry :3S 001: 3S -400.027496547 Ry :3PP001: 3P* -374.098596475 Ry :3P 001: 3P -309.237328433 Ry :3DD001: 3D* -268.369803290 Ry :3D 001: 3D -255.219908879 Ry :4S 001: 4S -100.956792831 Ry :4PP001: 4P* -89.293318272 Ry :4P 001: 4P -72.383702871 Ry :4DD001: 4D* -53.865448883 Ry :4D 001: 4D -50.757711271 Ry :5S 001: 5S -21.401160897 Ry :5PP001: 5P* -16.881611864 Ry :5P 001: 5P -12.880181024 Ry :4FF001: 4F* -26.429690266 Ry :4F 001: 4F -25.620119951 Ry :5DD001: 5D* -6.275895854 Ry :5D 001: 5D -5.680570880 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.245594473 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16757.721843 0.000000 34740273.696620 34757031.418463 :RTO002: 2 15.255223 0.000000 304.082655 319.337879 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9400539 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3644383 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6922218 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99671 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9385577 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3717689 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6896735 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0077303 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019342 :DIS : CHARGE DISTANCE ( 0.0077303 for atom 1 spin 1) 0.0048322 :BIG check (qbig,qrms,qtot) 0.258D-02 0.398D-02 0.483D-02 :REDuction and QMX before broyd: 1.0003 1.0003 0.1952 :PLANE: INTERSTITAL DISTANCE 0.0051478 :DIRB : |BROYD|= 0.650D-03 |PRATT|= 0.121D-01 ANGLE= 146.2 DEGREES :Pratt iteration over-ride, DMIX 1.046240340363622E-002 MSR1 MIXING SCHEME WITH 0.010 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9386077 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3716922 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6897001 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05037870 ------- UO.scf0 -------- --------- :ITE080: 80. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55430E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96131E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6171116E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6171116E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5297497E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5297497E-02 :DEN : DENSITY INTEGRALS = -20850.22834291 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97212 -3.97212 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33770 -3.97212 -1.36558 v5,v5c,v5x -5.33770 -3.97212 -1.36558 :VZERY:v0,v0c,v0x -0.88602 0.00000 -0.88602 v5,v5c,v5x -0.88602 0.00000 -0.88602 :VZERX:v0,v0c,v0x -0.88602 0.00000 -0.88602 v5,v5c,v5x -0.88602 0.00000 -0.88602 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1635 E(BOTTOM)= -2.565 E(TOP)= -1.762 LOCAL ORBITAL :E1_0001: E( 1)= -0.2190 E(BOTTOM)= -1.064 E(TOP)= 0.626 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4250 E(BOTTOM)= -0.852 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1295656 -0.3883277 -0.2428666 -0.2428666 -0.2428666 :EIG00006: 0.6907130 0.6907130 0.6907130 1.0285155 1.0644112 :EIG00011: 1.1537220 1.1537220 1.1537220 1.1851210 1.1851210 :EIG00016: 1.1851210 1.2341800 1.2341800 1.2341800 1.3803259 :EIG00021: 1.3803259 1.9494654 2.9335808 2.9335808 2.9335808 :EIG00026: 3.0865418 3.0865418 3.0865418 3.2800249 3.3349975 :EIG00031: 3.3349975 3.5355229 3.5355229 3.5355229 4.0633335 :EIG00036: 4.0633335 4.0633335 4.2167244 4.2167244 4.5258715 :EIG00041: 4.5258715 4.5258715 4.5500328 4.6559572 4.6559572 :EIG00046: 4.6559572 4.8389106 4.8389106 4.8389106 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1295656 -2.1295656 -0.6384928 -0.6384928 -0.3883277 -0.3883277 -0.0691791 -0.0691791 -0.0691790 -0.0691790 0.6789870 0.6789870 0.6993906 0.6993906 0.6993906 0.6993906 1.0232404 1.0232404 1.0644112 1.0644112 1.1412765 1.1412765 1.1412765 1.1412765 1.1714668 1.1714668 1.1714668 1.1714668 1.1717291 1.1717291 1.1798770 1.1798770 1.2412485 1.2412485 1.2412485 1.2412485 1.2581127 1.2581127 1.3825114 1.3825114 1.3825114 1.3825114 1.9500838 1.9500838 2.9244888 2.9244888 2.9355607 2.9355607 2.9355607 2.9355607 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15178 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.367941 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0049 5.2572 0.7850 2.3102 0.0000 0.0000 0.0000 0.2292 0.6026 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9394 -2.1042 4.9433 -0.3362 0.0232 -0.3099 0.0101 -0.2656 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0655 0.6491 0.3138 0.7080 0.7618 0.8466 2.3001 1.0746 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.692086 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8926 4.6260 0.1375 0.0278 0.0000 0.0000 0.0000 0.0606 0.1162 0.0000 0.0000 0.0000 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: 1.8715 -0.3746 0.1783 -0.2590 0.0373 -0.3154 0.0112 -0.3759 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: 0.0211 0.7521 4.4477 0.6880 0.1001 0.9593 0.0166 0.9596 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.351934773 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.78413059287 = 11.7911874659 sum_i Sigma_oo(i)*n(i)/2= 12.0622807487 *n/2= 12.9882663989 :EORB -0.3824969603 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.451668902 Ry :2S 001: 2S -1588.637190339 Ry :2PP001: 2P* -1531.368972618 Ry :2P 001: 2P -1249.880594999 Ry :3S 001: 3S -400.027608516 Ry :3PP001: 3P* -374.098708683 Ry :3P 001: 3P -309.237439949 Ry :3DD001: 3D* -268.369915571 Ry :3D 001: 3D -255.220021015 Ry :4S 001: 4S -100.956895649 Ry :4PP001: 4P* -89.293421170 Ry :4P 001: 4P -72.383804013 Ry :4DD001: 4D* -53.865550240 Ry :4D 001: 4D -50.757812129 Ry :5S 001: 5S -21.401249013 Ry :5PP001: 5P* -16.881698588 Ry :5P 001: 5P -12.880263663 Ry :4FF001: 4F* -26.429792059 Ry :4F 001: 4F -25.620221482 Ry :5DD001: 5D* -6.275973148 Ry :5D 001: 5D -5.680646568 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.245547283 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16757.865460 0.000000 34740273.791476 34757031.656937 :RTO002: 2 15.255077 0.000000 304.082637 319.337714 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9399519 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3646768 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6920856 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99671 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9386077 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3716922 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6897001 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0074259 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018025 :DIS : CHARGE DISTANCE ( 0.0074259 for atom 1 spin 1) 0.0046142 :BIG check (qbig,qrms,qtot) 0.248D-02 0.382D-02 0.461D-02 :REDuction and QMX before broyd: 1.0003 1.0003 0.1954 :PLANE: INTERSTITAL DISTANCE 0.0050107 :DIRB : |BROYD|= 0.134D-01 |PRATT|= 0.125D-02 ANGLE= 0.8 DEGREES MSR1 MIXING SCHEME WITH 0.021 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9396635 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3701105 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902260 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05039543 ------- UO.scf0 -------- --------- :ITE081: 81. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55433E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96152E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6176314E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6176314E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5293820E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5293820E-02 :DEN : DENSITY INTEGRALS = -20850.06582442 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97289 -3.97289 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33842 -3.97289 -1.36553 v5,v5c,v5x -5.33842 -3.97289 -1.36553 :VZERY:v0,v0c,v0x -0.88608 0.00000 -0.88608 v5,v5c,v5x -0.88608 0.00000 -0.88608 :VZERX:v0,v0c,v0x -0.88608 0.00000 -0.88608 v5,v5c,v5x -0.88608 0.00000 -0.88608 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1645 E(BOTTOM)= -2.566 E(TOP)= -1.763 LOCAL ORBITAL :E1_0001: E( 1)= -0.2200 E(BOTTOM)= -1.066 E(TOP)= 0.626 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1304206 -0.3878640 -0.2434651 -0.2434651 -0.2434651 :EIG00006: 0.6909944 0.6909944 0.6909944 1.0277966 1.0644658 :EIG00011: 1.1536010 1.1536010 1.1536010 1.1840485 1.1840485 :EIG00016: 1.1840485 1.2333320 1.2333320 1.2333320 1.3801298 :EIG00021: 1.3801298 1.9491212 2.9336076 2.9336076 2.9336076 :EIG00026: 3.0863963 3.0863963 3.0863963 3.2801298 3.3348935 :EIG00031: 3.3348935 3.5353947 3.5353947 3.5353947 4.0631802 :EIG00036: 4.0631802 4.0631802 4.2166381 4.2166381 4.5257482 :EIG00041: 4.5257482 4.5257482 4.5499373 4.6557803 4.6557803 :EIG00046: 4.6557803 4.8389984 4.8389984 4.8389984 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1304206 -2.1304206 -0.6391948 -0.6391948 -0.3878640 -0.3878640 -0.0697207 -0.0697207 -0.0697207 -0.0697207 0.6793041 0.6793041 0.6996414 0.6996414 0.6996414 0.6996414 1.0225002 1.0225002 1.0644658 1.0644658 1.1411478 1.1411478 1.1411478 1.1411478 1.1704525 1.1704525 1.1704525 1.1704525 1.1716163 1.1716163 1.1788223 1.1788223 1.2403517 1.2403517 1.2403517 1.2403517 1.2572601 1.2572601 1.3823182 1.3823182 1.3823182 1.3823182 1.9497386 1.9497386 2.9244772 2.9244772 2.9355991 2.9355991 2.9355992 2.9355992 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15116 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.372931 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0049 5.2576 0.7841 2.3156 0.0000 0.0000 0.0000 0.2295 0.6013 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9394 -2.1051 4.9442 -0.3367 0.0232 -0.3097 0.0101 -0.2655 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0655 0.6492 0.3134 0.7082 0.7609 0.8460 2.3055 1.0737 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.689400 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8925 4.6237 0.1372 0.0278 0.0000 0.0000 0.0000 0.0605 0.1159 0.0000 0.0000 0.0000 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: 1.8714 -0.3741 0.1779 -0.2596 0.0373 -0.3159 0.0112 -0.3763 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: 0.0211 0.7523 4.4457 0.6882 0.0999 0.9587 0.0166 0.9590 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.347160732 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.78413059287 = 11.7911874659 sum_i Sigma_oo(i)*n(i)/2= 12.0622807487 *n/2= 12.9882663989 :EORB -0.3824969603 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.453948237 Ry :2S 001: 2S -1588.639483552 Ry :2PP001: 2P* -1531.371261923 Ry :2P 001: 2P -1249.882887735 Ry :3S 001: 3S -400.029888500 Ry :3PP001: 3P* -374.100993048 Ry :3P 001: 3P -309.239711087 Ry :3DD001: 3D* -268.372201245 Ry :3D 001: 3D -255.222304015 Ry :4S 001: 4S -100.958994600 Ry :4PP001: 4P* -89.295521648 Ry :4P 001: 4P -72.385869637 Ry :4DD001: 4D* -53.867620147 Ry :4D 001: 4D -50.759872154 Ry :5S 001: 5S -21.403055685 Ry :5PP001: 5P* -16.883477089 Ry :5P 001: 5P -12.881959395 Ry :4FF001: 4F* -26.431871113 Ry :4F 001: 4F -25.622295332 Ry :5DD001: 5D* -6.277559857 Ry :5D 001: 5D -5.682200503 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.244631105 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16760.509525 0.000000 34740275.660910 34757036.170436 :RTO002: 2 15.252115 0.000000 304.082296 319.334411 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9376476 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3696694 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6893998 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9396635 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3701105 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902260 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013759 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010390 :DIS : CHARGE DISTANCE ( 0.0013759 for atom 1 spin 1) 0.0012075 :BIG check (qbig,qrms,qtot) 0.459D-03 0.862D-03 0.121D-02 :REDuction and QMX before broyd: 1.0000 1.0000 0.1988 :PLANE: INTERSTITAL DISTANCE 0.0034455 :DIRB : |BROYD|= 0.727D-03 |PRATT|= 0.740D-03 ANGLE= 4.0 DEGREES MSR1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9397126 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3700983 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6901892 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05075720 ------- UO.scf0 -------- --------- :ITE082: 82. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55434E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96152E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6177104E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6177104E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5293654E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5293654E-02 :DEN : DENSITY INTEGRALS = -20850.06744620 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97293 -3.97293 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33846 -3.97293 -1.36552 v5,v5c,v5x -5.33846 -3.97293 -1.36552 :VZERY:v0,v0c,v0x -0.88608 0.00000 -0.88608 v5,v5c,v5x -0.88608 0.00000 -0.88608 :VZERX:v0,v0c,v0x -0.88608 0.00000 -0.88608 v5,v5c,v5x -0.88608 0.00000 -0.88608 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1645 E(BOTTOM)= -2.566 E(TOP)= -1.763 LOCAL ORBITAL :E1_0001: E( 1)= -0.2200 E(BOTTOM)= -1.066 E(TOP)= 0.626 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1304207 -0.3878979 -0.2434645 -0.2434645 -0.2434645 :EIG00006: 0.6909667 0.6909667 0.6909667 1.0278004 1.0644632 :EIG00011: 1.1536042 1.1536042 1.1536042 1.1840486 1.1840486 :EIG00016: 1.1840486 1.2333226 1.2333226 1.2333226 1.3801299 :EIG00021: 1.3801299 1.9491270 2.9335986 2.9335986 2.9335986 :EIG00026: 3.0863958 3.0863958 3.0863958 3.2801272 3.3348953 :EIG00031: 3.3348953 3.5353867 3.5353867 3.5353867 4.0631797 :EIG00036: 4.0631797 4.0631797 4.2166281 4.2166281 4.5257496 :EIG00041: 4.5257496 4.5257496 4.5499337 4.6557844 4.6557844 :EIG00046: 4.6557844 4.8389951 4.8389951 4.8389951 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1304207 -2.1304207 -0.6391942 -0.6391942 -0.3878979 -0.3878979 -0.0697203 -0.0697203 -0.0697203 -0.0697203 0.6792755 0.6792755 0.6996146 0.6996146 0.6996146 0.6996146 1.0225038 1.0225038 1.0644632 1.0644632 1.1411510 1.1411510 1.1411510 1.1411510 1.1704497 1.1704497 1.1704497 1.1704497 1.1716196 1.1716196 1.1788226 1.1788226 1.2403447 1.2403447 1.2403447 1.2403447 1.2572513 1.2572513 1.3823184 1.3823184 1.3823184 1.3823184 1.9497444 1.9497444 2.9244710 2.9244710 2.9355892 2.9355892 2.9355892 2.9355892 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15115 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.372875 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0049 5.2576 0.7841 2.3155 0.0000 0.0000 0.0000 0.2295 0.6013 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9394 -2.1051 4.9442 -0.3367 0.0232 -0.3097 0.0101 -0.2655 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0655 0.6493 0.3134 0.7082 0.7609 0.8461 2.3054 1.0737 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.689513 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8925 4.6238 0.1372 0.0278 0.0000 0.0000 0.0000 0.0605 0.1159 0.0000 0.0000 0.0000 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: 1.8714 -0.3741 0.1780 -0.2596 0.0373 -0.3159 0.0112 -0.3763 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: 0.0211 0.7523 4.4458 0.6882 0.0999 0.9587 0.0166 0.9590 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.346943271 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.78413059287 = 11.7911874659 sum_i Sigma_oo(i)*n(i)/2= 12.0622807487 *n/2= 12.9882663989 :EORB -0.3824969603 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.453889703 Ry :2S 001: 2S -1588.639432121 Ry :2PP001: 2P* -1531.371208666 Ry :2P 001: 2P -1249.882836205 Ry :3S 001: 3S -400.029849858 Ry :3PP001: 3P* -374.100953363 Ry :3P 001: 3P -309.239673331 Ry :3DD001: 3D* -268.372161161 Ry :3D 001: 3D -255.222264580 Ry :4S 001: 4S -100.958969358 Ry :4PP001: 4P* -89.295496234 Ry :4P 001: 4P -72.385846553 Ry :4DD001: 4D* -53.867596801 Ry :4D 001: 4D -50.759849514 Ry :5S 001: 5S -21.403049422 Ry :5PP001: 5P* -16.883471630 Ry :5P 001: 5P -12.881956206 Ry :4FF001: 4F* -26.431848141 Ry :4F 001: 4F -25.622272704 Ry :5DD001: 5D* -6.277558038 Ry :5D 001: 5D -5.682199239 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.244724341 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16760.485500 0.000000 34740275.514488 34757035.999987 :RTO002: 2 15.252345 0.000000 304.082356 319.334701 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9375906 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3696131 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6895132 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9397126 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3700983 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6901892 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013282 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008689 :DIS : CHARGE DISTANCE ( 0.0013282 for atom 1 spin 1) 0.0010985 :BIG check (qbig,qrms,qtot) 0.443D-03 0.794D-03 0.110D-02 :REDuction and QMX before broyd: 1.0000 1.0000 0.1989 :PLANE: INTERSTITAL DISTANCE 0.0032466 :DIRB : |BROYD|= 0.588D-02 |PRATT|= 0.135D-02 ANGLE= 10.3 DEGREES MSR1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9401721 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3698103 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6900176 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05075294 ------- UO.scf0 -------- --------- :ITE083: 83. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55438E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96155E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6183922E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6183922E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5292121E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5292121E-02 :DEN : DENSITY INTEGRALS = -20850.06142665 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97331 -3.97331 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33882 -3.97331 -1.36551 v5,v5c,v5x -5.33882 -3.97331 -1.36551 :VZERY:v0,v0c,v0x -0.88610 0.00000 -0.88610 v5,v5c,v5x -0.88610 0.00000 -0.88610 :VZERX:v0,v0c,v0x -0.88610 0.00000 -0.88610 v5,v5c,v5x -0.88610 0.00000 -0.88610 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1645 E(BOTTOM)= -2.566 E(TOP)= -1.763 LOCAL ORBITAL :E1_0001: E( 1)= -0.2200 E(BOTTOM)= -1.066 E(TOP)= 0.626 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1305248 -0.3880574 -0.2435332 -0.2435332 -0.2435332 :EIG00006: 0.6908245 0.6908245 0.6908245 1.0277415 1.0644547 :EIG00011: 1.1536116 1.1536116 1.1536116 1.1839212 1.1839212 :EIG00016: 1.1839212 1.2331604 1.2331604 1.2331604 1.3801071 :EIG00021: 1.3801071 1.9491274 2.9335462 2.9335462 2.9335462 :EIG00026: 3.0863770 3.0863770 3.0863770 3.2801258 3.3348934 :EIG00031: 3.3348934 3.5353211 3.5353211 3.5353211 4.0631595 :EIG00036: 4.0631595 4.0631595 4.2165538 4.2165538 4.5257439 :EIG00041: 4.5257439 4.5257439 4.5499023 4.6557911 4.6557911 :EIG00046: 4.6557911 4.8389849 4.8389849 4.8389849 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1305248 -2.1305248 -0.6392759 -0.6392759 -0.3880574 -0.3880574 -0.0697834 -0.0697834 -0.0697834 -0.0697834 0.6791318 0.6791318 0.6994740 0.6994740 0.6994740 0.6994740 1.0224414 1.0224414 1.0644547 1.0644547 1.1411573 1.1411573 1.1411573 1.1411573 1.1703109 1.1703109 1.1703109 1.1703109 1.1716279 1.1716279 1.1786984 1.1786984 1.2401924 1.2401924 1.2401924 1.2401924 1.2570924 1.2570924 1.3822961 1.3822961 1.3822961 1.3822961 1.9497446 1.9497446 2.9244321 2.9244321 2.9355327 2.9355327 2.9355327 2.9355327 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15108 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.373135 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0049 5.2577 0.7839 2.3160 0.0000 0.0000 0.0000 0.2294 0.6011 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9394 -2.1052 4.9443 -0.3368 0.0232 -0.3099 0.0101 -0.2657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0655 0.6490 0.3134 0.7081 0.7607 0.8460 2.3059 1.0736 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.689906 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8925 4.6242 0.1372 0.0278 0.0000 0.0000 0.0000 0.0605 0.1159 0.0000 0.0000 0.0000 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: 1.8714 -0.3743 0.1780 -0.2596 0.0373 -0.3160 0.0112 -0.3764 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: 0.0211 0.7522 4.4462 0.6880 0.0999 0.9587 0.0166 0.9590 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.344970483 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.78413059287 = 11.7911874659 sum_i Sigma_oo(i)*n(i)/2= 12.0622807487 *n/2= 12.9882663989 :EORB -0.3824969603 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.453710569 Ry :2S 001: 2S -1588.639308397 Ry :2PP001: 2P* -1531.371070670 Ry :2P 001: 2P -1249.882711683 Ry :3S 001: 3S -400.029821086 Ry :3PP001: 3P* -374.100917266 Ry :3P 001: 3P -309.239650140 Ry :3DD001: 3D* -268.372122209 Ry :3D 001: 3D -255.222230198 Ry :4S 001: 4S -100.959019507 Ry :4PP001: 4P* -89.295545286 Ry :4P 001: 4P -72.385909057 Ry :4DD001: 4D* -53.867657887 Ry :4D 001: 4D -50.759914771 Ry :5S 001: 5S -21.403210921 Ry :5PP001: 5P* -16.883636207 Ry :5P 001: 5P -12.882129096 Ry :4FF001: 4F* -26.431913286 Ry :4F 001: 4F -25.622339832 Ry :5DD001: 5D* -6.277730607 Ry :5D 001: 5D -5.682371294 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.245208220 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16760.684923 0.000000 34740274.616217 34757035.301141 :RTO002: 2 15.253418 0.000000 304.082696 319.336114 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9369385 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3698728 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6899059 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9401721 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3698103 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6900176 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006017 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000946 :DIS : CHARGE DISTANCE ( 0.0006017 for atom 1 spin 1) 0.0003481 :BIG check (qbig,qrms,qtot) 0.201D-03 0.305D-03 0.348D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0019347 :DIRB : |BROYD|= 0.210D-02 |PRATT|= 0.104D-02 ANGLE= 15.7 DEGREES MSR1 MIXING SCHEME WITH 0.142 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9402446 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3697902 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6899652 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05078805 ------- UO.scf0 -------- --------- :ITE084: 84. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55439E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96154E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6187145E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6187145E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5291965E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5291965E-02 :DEN : DENSITY INTEGRALS = -20850.07332968 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97338 -3.97338 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33888 -3.97338 -1.36550 v5,v5c,v5x -5.33888 -3.97338 -1.36550 :VZERY:v0,v0c,v0x -0.88611 0.00000 -0.88611 v5,v5c,v5x -0.88611 0.00000 -0.88611 :VZERX:v0,v0c,v0x -0.88611 0.00000 -0.88611 v5,v5c,v5x -0.88611 0.00000 -0.88611 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1645 E(BOTTOM)= -2.566 E(TOP)= -1.763 LOCAL ORBITAL :E1_0001: E( 1)= -0.2200 E(BOTTOM)= -1.066 E(TOP)= 0.626 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4250 E(BOTTOM)= -0.852 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1305073 -0.3881043 -0.2435204 -0.2435204 -0.2435204 :EIG00006: 0.6907885 0.6907885 0.6907885 1.0277697 1.0644545 :EIG00011: 1.1536205 1.1536205 1.1536205 1.1839479 1.1839479 :EIG00016: 1.1839479 1.2331682 1.2331682 1.2331682 1.3801111 :EIG00021: 1.3801111 1.9491511 2.9335403 2.9335403 2.9335403 :EIG00026: 3.0863830 3.0863830 3.0863830 3.2801288 3.3348963 :EIG00031: 3.3348963 3.5353177 3.5353177 3.5353177 4.0631656 :EIG00036: 4.0631656 4.0631656 4.2165431 4.2165431 4.5257482 :EIG00041: 4.5257482 4.5257482 4.5499166 4.6558030 4.6558030 :EIG00046: 4.6558030 4.8389805 4.8389805 4.8389805 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1305073 -2.1305073 -0.6392612 -0.6392612 -0.3881043 -0.3881043 -0.0697719 -0.0697719 -0.0697719 -0.0697719 0.6790939 0.6790939 0.6994396 0.6994396 0.6994396 0.6994396 1.0224698 1.0224698 1.0644545 1.0644545 1.1411662 1.1411662 1.1411662 1.1411662 1.1703324 1.1703324 1.1703324 1.1703324 1.1716367 1.1716367 1.1787250 1.1787250 1.2402047 1.2402047 1.2402047 1.2402047 1.2571009 1.2571009 1.3823002 1.3823002 1.3823002 1.3823002 1.9497683 1.9497683 2.9244304 2.9244304 2.9355255 2.9355255 2.9355255 2.9355255 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15159 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.370537 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0050 5.2578 0.7849 2.3123 0.0000 0.0000 0.0000 0.2294 0.6022 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9394 -2.1052 4.9443 -0.3368 0.0232 -0.3099 0.0101 -0.2657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0655 0.6495 0.3135 0.7081 0.7617 0.8465 2.3022 1.0745 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690644 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8926 4.6245 0.1375 0.0278 0.0000 0.0000 0.0000 0.0606 0.1161 0.0000 0.0000 0.0000 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: 1.8715 -0.3743 0.1780 -0.2596 0.0373 -0.3159 0.0112 -0.3764 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 0.7533 4.4466 0.6880 0.1001 0.9592 0.0166 0.9596 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.345936743 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.82148606464 = 11.8061051754 sum_i Sigma_oo(i)*n(i)/2= 12.1134195407 *n/2= 13.0475273406 :EORB -0.384106982788 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.453434177 Ry :2S 001: 2S -1588.639056560 Ry :2PP001: 2P* -1531.370812533 Ry :2P 001: 2P -1249.882459506 Ry :3S 001: 3S -400.029613513 Ry :3PP001: 3P* -374.100706064 Ry :3P 001: 3P -309.239445682 Ry :3DD001: 3D* -268.371909628 Ry :3D 001: 3D -255.222019877 Ry :4S 001: 4S -100.958860213 Ry :4PP001: 4P* -89.295385408 Ry :4P 001: 4P -72.385757972 Ry :4DD001: 4D* -53.867505935 Ry :4D 001: 4D -50.759765511 Ry :5S 001: 5S -21.403130291 Ry :5PP001: 5P* -16.883559840 Ry :5P 001: 5P -12.882064890 Ry :4FF001: 4F* -26.431762794 Ry :4F 001: 4F -25.622190655 Ry :5DD001: 5D* -6.277676849 Ry :5D 001: 5D -5.682320545 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.245329038 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16760.904136 0.000000 34740274.035938 34757034.940074 :RTO002: 2 15.254582 0.000000 304.082764 319.337346 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9387977 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3672754 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6906440 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9402446 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3697902 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6899652 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026753 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005121 :DIS : CHARGE DISTANCE ( 0.0026753 for atom 1 spin 1) 0.0015937 :BIG check (qbig,qrms,qtot) 0.892D-03 0.136D-02 0.159D-02 :REDuction and QMX before broyd: 1.0000 1.0000 0.1984 :PLANE: INTERSTITAL DISTANCE 0.0029620 :DIRB : |BROYD|= 0.754D-03 |PRATT|= 0.557D-02 ANGLE= 23.1 DEGREES MSR1 MIXING SCHEME WITH 0.170 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9402922 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3697138 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6899940 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05129464 ------- UO.scf0 -------- --------- :ITE085: 85. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55439E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96155E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6186909E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6186909E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5291693E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5291693E-02 :DEN : DENSITY INTEGRALS = -20850.06681370 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97341 -3.97341 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33891 -3.97341 -1.36550 v5,v5c,v5x -5.33891 -3.97341 -1.36550 :VZERY:v0,v0c,v0x -0.88611 0.00000 -0.88611 v5,v5c,v5x -0.88611 0.00000 -0.88611 :VZERX:v0,v0c,v0x -0.88611 0.00000 -0.88611 v5,v5c,v5x -0.88611 0.00000 -0.88611 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1645 E(BOTTOM)= -2.566 E(TOP)= -1.763 LOCAL ORBITAL :E1_0001: E( 1)= -0.2200 E(BOTTOM)= -1.066 E(TOP)= 0.626 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4250 E(BOTTOM)= -0.852 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1305458 -0.3880764 -0.2435475 -0.2435475 -0.2435475 :EIG00006: 0.6908070 0.6908070 0.6908070 1.0277347 1.0644574 :EIG00011: 1.1536142 1.1536142 1.1536142 1.1838998 1.1838998 :EIG00016: 1.1838998 1.2331337 1.2331337 1.2331337 1.3801034 :EIG00021: 1.3801034 1.9491336 2.9335437 2.9335437 2.9335437 :EIG00026: 3.0863763 3.0863763 3.0863763 3.2801348 3.3348916 :EIG00031: 3.3348916 3.5353139 3.5353139 3.5353139 4.0631597 :EIG00036: 4.0631597 4.0631597 4.2165424 4.2165424 4.5257430 :EIG00041: 4.5257430 4.5257430 4.5499139 4.6557938 4.6557938 :EIG00046: 4.6557938 4.8389850 4.8389850 4.8389850 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1305458 -2.1305458 -0.6392930 -0.6392930 -0.3880764 -0.3880764 -0.0697963 -0.0697963 -0.0697963 -0.0697963 0.6791143 0.6791143 0.6994565 0.6994565 0.6994565 0.6994565 1.0224339 1.0224339 1.0644574 1.0644574 1.1411596 1.1411596 1.1411596 1.1411596 1.1702879 1.1702879 1.1702879 1.1702879 1.1716307 1.1716307 1.1786776 1.1786776 1.2401671 1.2401671 1.2401671 1.2401671 1.2570661 1.2570661 1.3822926 1.3822926 1.3822926 1.3822926 1.9497508 1.9497508 2.9244314 2.9244314 2.9355296 2.9355296 2.9355296 2.9355296 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15156 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.370796 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0050 5.2578 0.7848 2.3126 0.0000 0.0000 0.0000 0.2294 0.6021 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9394 -2.1052 4.9443 -0.3368 0.0232 -0.3099 0.0101 -0.2657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0655 0.6493 0.3135 0.7081 0.7616 0.8465 2.3025 1.0745 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690496 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8926 4.6244 0.1374 0.0278 0.0000 0.0000 0.0000 0.0606 0.1161 0.0000 0.0000 0.0000 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: 1.8715 -0.3743 0.1780 -0.2596 0.0373 -0.3160 0.0112 -0.3764 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 0.7533 4.4464 0.6880 0.1001 0.9591 0.0166 0.9596 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.345769159 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.82148606464 = 11.8061051754 sum_i Sigma_oo(i)*n(i)/2= 12.1134195407 *n/2= 13.0475273406 :EORB -0.384106982788 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.453521208 Ry :2S 001: 2S -1588.639145746 Ry :2PP001: 2P* -1531.370901159 Ry :2P 001: 2P -1249.882548648 Ry :3S 001: 3S -400.029704478 Ry :3PP001: 3P* -374.100797048 Ry :3P 001: 3P -309.239536376 Ry :3DD001: 3D* -268.372000609 Ry :3D 001: 3D -255.222110849 Ry :4S 001: 4S -100.958944927 Ry :4PP001: 4P* -89.295470169 Ry :4P 001: 4P -72.385841564 Ry :4DD001: 4D* -53.867589706 Ry :4D 001: 4D -50.759848969 Ry :5S 001: 5S -21.403206628 Ry :5PP001: 5P* -16.883635227 Ry :5P 001: 5P -12.882137459 Ry :4FF001: 4F* -26.431847140 Ry :4F 001: 4F -25.622274829 Ry :5DD001: 5D* -6.277745335 Ry :5D 001: 5D -5.682387802 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.245269987 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16761.046329 0.000000 34740274.086868 34757035.133197 :RTO002: 2 15.254421 0.000000 304.082736 319.337157 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9386872 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3675344 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6904956 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9402922 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3697138 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6899940 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023614 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003914 :DIS : CHARGE DISTANCE ( 0.0023614 for atom 1 spin 1) 0.0013764 :BIG check (qbig,qrms,qtot) 0.787D-03 0.120D-02 0.138D-02 :REDuction and QMX before broyd: 1.0000 1.0000 0.1986 :PLANE: INTERSTITAL DISTANCE 0.0029852 :DIRB : |BROYD|= 0.536D-02 |PRATT|= 0.569D-02 ANGLE= 40.3 DEGREES MSR1 MIXING SCHEME WITH 0.184 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9405867 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3695733 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6898400 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05131066 ------- UO.scf0 -------- --------- :ITE086: 86. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55441E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96158E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6185608E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6185608E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5289480E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5289480E-02 :DEN : DENSITY INTEGRALS = -20850.07629859 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97354 -3.97354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33905 -3.97354 -1.36551 v5,v5c,v5x -5.33905 -3.97354 -1.36551 :VZERY:v0,v0c,v0x -0.88613 0.00000 -0.88613 v5,v5c,v5x -0.88613 0.00000 -0.88613 :VZERX:v0,v0c,v0x -0.88613 0.00000 -0.88613 v5,v5c,v5x -0.88613 0.00000 -0.88613 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1645 E(BOTTOM)= -2.566 E(TOP)= -1.763 LOCAL ORBITAL :E1_0001: E( 1)= -0.2200 E(BOTTOM)= -1.066 E(TOP)= 0.626 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4250 E(BOTTOM)= -0.852 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1305677 -0.3881941 -0.2435593 -0.2435593 -0.2435593 :EIG00006: 0.6907093 0.6907093 0.6907093 1.0277072 1.0644448 :EIG00011: 1.1536199 1.1536199 1.1536199 1.1838728 1.1838728 :EIG00016: 1.1838728 1.2330956 1.2330956 1.2330956 1.3801113 :EIG00021: 1.3801113 1.9491340 2.9335101 2.9335101 2.9335101 :EIG00026: 3.0863672 3.0863672 3.0863672 3.2801311 3.3348998 :EIG00031: 3.3348998 3.5352830 3.5352830 3.5352830 4.0631612 :EIG00036: 4.0631612 4.0631612 4.2165146 4.2165146 4.5257520 :EIG00041: 4.5257520 4.5257520 4.5499000 4.6557993 4.6557993 :EIG00046: 4.6557993 4.8389718 4.8389718 4.8389718 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1305677 -2.1305677 -0.6393084 -0.6393084 -0.3881941 -0.3881941 -0.0698069 -0.0698069 -0.0698068 -0.0698068 0.6790146 0.6790146 0.6993609 0.6993609 0.6993609 0.6993609 1.0224061 1.0224061 1.0644448 1.0644448 1.1411651 1.1411651 1.1411651 1.1411651 1.1702569 1.1702569 1.1702569 1.1702569 1.1716368 1.1716368 1.1786510 1.1786510 1.2401318 1.2401318 1.2401318 1.2401318 1.2570299 1.2570299 1.3823006 1.3823006 1.3823006 1.3823006 1.9497511 1.9497511 2.9244071 2.9244071 2.9354931 2.9354931 2.9354932 2.9354932 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15154 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.370684 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0049 5.2578 0.7847 2.3126 0.0000 0.0000 0.0000 0.2294 0.6021 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9394 -2.1052 4.9443 -0.3368 0.0232 -0.3100 0.0101 -0.2658 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0655 0.6493 0.3135 0.7080 0.7615 0.8465 2.3025 1.0744 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690879 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8926 4.6248 0.1374 0.0278 0.0000 0.0000 0.0000 0.0606 0.1161 0.0000 0.0000 0.0000 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: 1.8715 -0.3744 0.1780 -0.2596 0.0373 -0.3160 0.0112 -0.3764 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: 0.0211 0.7532 4.4468 0.6879 0.1001 0.9591 0.0166 0.9596 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.344819251 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.82148606464 = 11.8061051754 sum_i Sigma_oo(i)*n(i)/2= 12.1134195407 *n/2= 13.0475273406 :EORB -0.384106982788 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.453177309 Ry :2S 001: 2S -1588.638849610 Ry :2PP001: 2P* -1531.370592855 Ry :2P 001: 2P -1249.882251837 Ry :3S 001: 3S -400.029489082 Ry :3PP001: 3P* -374.100575336 Ry :3P 001: 3P -309.239325912 Ry :3DD001: 3D* -268.371776537 Ry :3D 001: 3D -255.221890706 Ry :4S 001: 4S -100.958802117 Ry :4PP001: 4P* -89.295326424 Ry :4P 001: 4P -72.385710960 Ry :4DD001: 4D* -53.867457929 Ry :4D 001: 4D -50.759721294 Ry :5S 001: 5S -21.403184871 Ry :5PP001: 5P* -16.883619106 Ry :5P 001: 5P -12.882137237 Ry :4FF001: 4F* -26.431718973 Ry :4F 001: 4F -25.622148632 Ry :5DD001: 5D* -6.277755877 Ry :5D 001: 5D -5.682401347 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.245621092 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16761.010456 0.000000 34740273.167589 34757034.178045 :RTO002: 2 15.255291 0.000000 304.082949 319.338240 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9384159 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3674221 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6908792 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9405867 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3695733 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6898400 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020275 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009003 :DIS : CHARGE DISTANCE ( 0.0020275 for atom 1 spin 1) 0.0014639 :BIG check (qbig,qrms,qtot) 0.676D-03 0.111D-02 0.146D-02 :REDuction and QMX before broyd: 1.0000 1.0000 0.1985 :PLANE: INTERSTITAL DISTANCE 0.0023589 :DIRB : |BROYD|= 0.797D-02 |PRATT|= 0.535D-02 ANGLE= 28.7 DEGREES MSR1 MIXING SCHEME WITH 0.191 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9407199 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3693580 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6899221 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05131006 ------- UO.scf0 -------- --------- :ITE087: 87. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55441E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96163E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6177345E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6177345E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5287227E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5287227E-02 :DEN : DENSITY INTEGRALS = -20850.06450335 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97346 -3.97346 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33899 -3.97346 -1.36553 v5,v5c,v5x -5.33899 -3.97346 -1.36553 :VZERY:v0,v0c,v0x -0.88614 0.00000 -0.88614 v5,v5c,v5x -0.88614 0.00000 -0.88614 :VZERX:v0,v0c,v0x -0.88614 0.00000 -0.88614 v5,v5c,v5x -0.88614 0.00000 -0.88614 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1650 E(BOTTOM)= -2.566 E(TOP)= -1.764 LOCAL ORBITAL :E1_0001: E( 1)= -0.2200 E(BOTTOM)= -1.066 E(TOP)= 0.626 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1306583 -0.3880821 -0.2436225 -0.2436225 -0.2436225 :EIG00006: 0.6907922 0.6907922 0.6907922 1.0275849 1.0644485 :EIG00011: 1.1535946 1.1535946 1.1535946 1.1837569 1.1837569 :EIG00016: 1.1837569 1.2330513 1.2330513 1.2330513 1.3801087 :EIG00021: 1.3801087 1.9490635 2.9335290 2.9335290 2.9335290 :EIG00026: 3.0863457 3.0863457 3.0863457 3.2801481 3.3348918 :EIG00031: 3.3348918 3.5352877 3.5352877 3.5352877 4.0631554 :EIG00036: 4.0631554 4.0631554 4.2165424 4.2165424 4.5257464 :EIG00041: 4.5257464 4.5257464 4.5498892 4.6557630 4.6557630 :EIG00046: 4.6557630 4.8389829 4.8389829 4.8389829 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1306583 -2.1306583 -0.6393838 -0.6393838 -0.3880821 -0.3880821 -0.0698628 -0.0698628 -0.0698628 -0.0698628 0.6791036 0.6791036 0.6994384 0.6994384 0.6994384 0.6994384 1.0222830 1.0222830 1.0644485 1.0644485 1.1411392 1.1411392 1.1411392 1.1411392 1.1701607 1.1701607 1.1701607 1.1701607 1.1716126 1.1716126 1.1785356 1.1785356 1.2400697 1.2400697 1.2400697 1.2400697 1.2569836 1.2569836 1.3822978 1.3822978 1.3822978 1.3822978 1.9496805 1.9496805 2.9244157 2.9244157 2.9355152 2.9355152 2.9355152 2.9355152 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.371275 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0050 5.2578 0.7847 2.3131 0.0000 0.0000 0.0000 0.2294 0.6020 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9394 -2.1053 4.9444 -0.3369 0.0232 -0.3099 0.0101 -0.2657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0655 0.6493 0.3134 0.7081 0.7615 0.8465 2.3031 1.0744 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690412 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8926 4.6244 0.1374 0.0278 0.0000 0.0000 0.0000 0.0606 0.1161 0.0000 0.0000 0.0000 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: 1.8715 -0.3743 0.1779 -0.2597 0.0373 -0.3160 0.0112 -0.3765 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: 0.0211 0.7533 4.4465 0.6880 0.1001 0.9591 0.0166 0.9595 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.344727126 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.82148606464 = 11.8061051754 sum_i Sigma_oo(i)*n(i)/2= 12.1134195407 *n/2= 13.0475273406 :EORB -0.384106982788 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.453327446 Ry :2S 001: 2S -1588.639012054 Ry :2PP001: 2P* -1531.370752255 Ry :2P 001: 2P -1249.882414059 Ry :3S 001: 3S -400.029662727 Ry :3PP001: 3P* -374.100748728 Ry :3P 001: 3P -309.239498708 Ry :3DD001: 3D* -268.371949896 Ry :3D 001: 3D -255.222064220 Ry :4S 001: 4S -100.958956025 Ry :4PP001: 4P* -89.295480513 Ry :4P 001: 4P -72.385862126 Ry :4DD001: 4D* -53.867609919 Ry :4D 001: 4D -50.759872640 Ry :5S 001: 5S -21.403335857 Ry :5PP001: 5P* -16.883769531 Ry :5P 001: 5P -12.882285834 Ry :4FF001: 4F* -26.431873950 Ry :4F 001: 4F -25.622303226 Ry :5DD001: 5D* -6.277899483 Ry :5D 001: 5D -5.682543381 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.245373036 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16761.215799 0.000000 34740273.182868 34757034.398667 :RTO002: 2 15.254670 0.000000 304.082785 319.337455 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9382924 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3680132 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6904117 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9407199 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3693580 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6899221 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013116 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004000 :DIS : CHARGE DISTANCE ( 0.0013116 for atom 1 spin 1) 0.0008558 :BIG check (qbig,qrms,qtot) 0.437D-03 0.686D-03 0.856D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0014458 :DIRB : |BROYD|= 0.134D-01 |PRATT|= 0.337D-02 ANGLE= 28.6 DEGREES MSR1 MIXING SCHEME WITH 0.196 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9411127 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3689374 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6899499 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05135060 ------- UO.scf0 -------- --------- :ITE088: 88. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55442E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96172E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6164807E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6164807E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5282953E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5282953E-02 :DEN : DENSITY INTEGRALS = -20850.04057851 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97346 -3.97346 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33903 -3.97346 -1.36557 v5,v5c,v5x -5.33903 -3.97346 -1.36557 :VZERY:v0,v0c,v0x -0.88616 0.00000 -0.88616 v5,v5c,v5x -0.88616 0.00000 -0.88616 :VZERX:v0,v0c,v0x -0.88616 0.00000 -0.88616 v5,v5c,v5x -0.88616 0.00000 -0.88616 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1650 E(BOTTOM)= -2.566 E(TOP)= -1.764 LOCAL ORBITAL :E1_0001: E( 1)= -0.2200 E(BOTTOM)= -1.066 E(TOP)= 0.626 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1308336 -0.3879891 -0.2437425 -0.2437425 -0.2437425 :EIG00006: 0.6908507 0.6908507 0.6908507 1.0273660 1.0644455 :EIG00011: 1.1535576 1.1535576 1.1535576 1.1835314 1.1835314 :EIG00016: 1.1835314 1.2329245 1.2329245 1.2329245 1.3800997 :EIG00021: 1.3800997 1.9489476 2.9335298 2.9335298 2.9335298 :EIG00026: 3.0863016 3.0863016 3.0863016 3.2801749 3.3348818 :EIG00031: 3.3348818 3.5352652 3.5352652 3.5352652 4.0631376 :EIG00036: 4.0631376 4.0631376 4.2165554 4.2165554 4.5257385 :EIG00041: 4.5257385 4.5257385 4.5498721 4.6557082 4.6557082 :EIG00046: 4.6557082 4.8389922 4.8389922 4.8389922 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1308336 -2.1308336 -0.6395269 -0.6395269 -0.3879891 -0.3879891 -0.0699696 -0.0699696 -0.0699696 -0.0699696 0.6791707 0.6791707 0.6994896 0.6994896 0.6994896 0.6994896 1.0220618 1.0220618 1.0644455 1.0644455 1.1411009 1.1411009 1.1411009 1.1411009 1.1699613 1.1699613 1.1699613 1.1699613 1.1715776 1.1715776 1.1783119 1.1783119 1.2399189 1.2399189 1.2399189 1.2399189 1.2568552 1.2568552 1.3822890 1.3822890 1.3822890 1.3822890 1.9495644 1.9495644 2.9244069 2.9244069 2.9355189 2.9355189 2.9355189 2.9355189 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.372210 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0050 5.2579 0.7845 2.3141 0.0000 0.0000 0.0000 0.2295 0.6018 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9394 -2.1055 4.9446 -0.3370 0.0232 -0.3099 0.0101 -0.2656 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0655 0.6493 0.3133 0.7081 0.7613 0.8463 2.3041 1.0742 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.689908 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8926 4.6240 0.1374 0.0278 0.0000 0.0000 0.0000 0.0606 0.1160 0.0000 0.0000 0.0000 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: 1.8714 -0.3742 0.1778 -0.2598 0.0373 -0.3161 0.0112 -0.3766 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: 0.0211 0.7533 4.4461 0.6881 0.1001 0.9590 0.0166 0.9594 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.343739989 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.82148606464 = 11.8061051754 sum_i Sigma_oo(i)*n(i)/2= 12.1134195407 *n/2= 13.0475273406 :EORB -0.384106982788 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.453578730 Ry :2S 001: 2S -1588.639294940 Ry :2PP001: 2P* -1531.371027183 Ry :2P 001: 2P -1249.882696399 Ry :3S 001: 3S -400.029982403 Ry :3PP001: 3P* -374.101066674 Ry :3P 001: 3P -309.239817810 Ry :3DD001: 3D* -268.372267259 Ry :3D 001: 3D -255.222382659 Ry :4S 001: 4S -100.959252956 Ry :4PP001: 4P* -89.295777579 Ry :4P 001: 4P -72.386155900 Ry :4DD001: 4D* -53.867904922 Ry :4D 001: 4D -50.760167090 Ry :5S 001: 5S -21.403641648 Ry :5PP001: 5P* -16.884074310 Ry :5P 001: 5P -12.882587223 Ry :4FF001: 4F* -26.432175017 Ry :4F 001: 4F -25.622603889 Ry :5DD001: 5D* -6.278190045 Ry :5D 001: 5D -5.682830516 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.245221061 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16761.756264 0.000000 34740273.083237 34757034.839500 :RTO002: 2 15.254267 0.000000 304.082682 319.336949 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9378606 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3689489 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6899083 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9411127 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3689374 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6899499 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002270 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000361 :DIS : CHARGE DISTANCE ( 0.0002270 for atom 1 spin 1) 0.0001315 :BIG check (qbig,qrms,qtot) 0.757D-04 0.115D-03 0.132D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0004547 :DIRB : |BROYD|= 0.877D-03 |PRATT|= 0.467D-03 ANGLE= 37.4 DEGREES MSR1 MIXING SCHEME WITH 0.198 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9410884 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3689705 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6899411 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05142151 ------- UO.scf0 -------- --------- :ITE089: 89. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55442E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96172E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6164716E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6164716E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5283355E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5283355E-02 :DEN : DENSITY INTEGRALS = -20850.03729489 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97346 -3.97346 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33902 -3.97346 -1.36556 v5,v5c,v5x -5.33902 -3.97346 -1.36556 :VZERY:v0,v0c,v0x -0.88616 0.00000 -0.88616 v5,v5c,v5x -0.88616 0.00000 -0.88616 :VZERX:v0,v0c,v0x -0.88616 0.00000 -0.88616 v5,v5c,v5x -0.88616 0.00000 -0.88616 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1650 E(BOTTOM)= -2.566 E(TOP)= -1.764 LOCAL ORBITAL :E1_0001: E( 1)= -0.2200 E(BOTTOM)= -1.066 E(TOP)= 0.626 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1308284 -0.3879968 -0.2437388 -0.2437388 -0.2437388 :EIG00006: 0.6908448 0.6908448 0.6908448 1.0273711 1.0644441 :EIG00011: 1.1535583 1.1535583 1.1535583 1.1835364 1.1835364 :EIG00016: 1.1835364 1.2329247 1.2329247 1.2329247 1.3800987 :EIG00021: 1.3800987 1.9489485 2.9335264 2.9335264 2.9335264 :EIG00026: 3.0863013 3.0863013 3.0863013 3.2801714 3.3348823 :EIG00031: 3.3348823 3.5352633 3.5352633 3.5352633 4.0631354 :EIG00036: 4.0631354 4.0631354 4.2165522 4.2165522 4.5257382 :EIG00041: 4.5257382 4.5257382 4.5498702 4.6557094 4.6557094 :EIG00046: 4.6557094 4.8389909 4.8389909 4.8389909 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1308284 -2.1308284 -0.6395224 -0.6395224 -0.3879968 -0.3879968 -0.0699665 -0.0699665 -0.0699665 -0.0699665 0.6791645 0.6791645 0.6994841 0.6994841 0.6994841 0.6994841 1.0220668 1.0220668 1.0644441 1.0644441 1.1411017 1.1411017 1.1411017 1.1411017 1.1699649 1.1699649 1.1699649 1.1699649 1.1715782 1.1715782 1.1783169 1.1783169 1.2399204 1.2399204 1.2399204 1.2399204 1.2568556 1.2568556 1.3822880 1.3822880 1.3822880 1.3822880 1.9495652 1.9495652 2.9244041 2.9244041 2.9355153 2.9355153 2.9355153 2.9355153 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.366321 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0050 5.2580 0.7877 2.3049 0.0000 0.0000 0.0000 0.2295 0.6053 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9394 -2.1055 4.9446 -0.3370 0.0232 -0.3099 0.0101 -0.2656 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0656 0.6492 0.3134 0.7082 0.7645 0.8468 2.2948 1.0735 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.691607 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8926 4.6254 0.1376 0.0278 0.0000 0.0000 0.0000 0.0606 0.1164 0.0000 0.0000 0.0000 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: 1.8714 -0.3742 0.1779 -0.2598 0.0373 -0.3161 0.0112 -0.3766 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: 0.0211 0.7522 4.4475 0.6882 0.1003 0.9589 0.0166 0.9589 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.342888349 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.82637205861 = 11.8137718719 sum_i Sigma_oo(i)*n(i)/2= 12.1152258191 *n/2= 13.0557288087 :EORB -0.384350665663 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.453667031 Ry :2S 001: 2S -1588.639372653 Ry :2PP001: 2P* -1531.371107588 Ry :2P 001: 2P -1249.882774258 Ry :3S 001: 3S -400.030042163 Ry :3PP001: 3P* -374.101127845 Ry :3P 001: 3P -309.239876445 Ry :3DD001: 3D* -268.372328952 Ry :3D 001: 3D -255.222443472 Ry :4S 001: 4S -100.959295669 Ry :4PP001: 4P* -89.295820501 Ry :4P 001: 4P -72.386195610 Ry :4DD001: 4D* -53.867944903 Ry :4D 001: 4D -50.760206069 Ry :5S 001: 5S -21.403653925 Ry :5PP001: 5P* -16.884084997 Ry :5P 001: 5P -12.882593408 Ry :4FF001: 4F* -26.432214202 Ry :4F 001: 4F -25.622642592 Ry :5DD001: 5D* -6.278192731 Ry :5D 001: 5D -5.682832215 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.245230618 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16762.421693 0.000000 34740273.306690 34757035.728383 :RTO002: 2 15.254456 0.000000 304.082687 319.337143 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9420507 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3630604 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6916068 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9410884 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3689705 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6899411 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0062614 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012444 :DIS : CHARGE DISTANCE ( 0.0062614 for atom 1 spin 1) 0.0037529 :BIG check (qbig,qrms,qtot) 0.209D-02 0.319D-02 0.375D-02 :REDuction and QMX before broyd: 1.0001 1.0001 0.1963 :PLANE: INTERSTITAL DISTANCE 0.0052746 :DIRB : |BROYD|= 0.100D-03 |PRATT|= 0.102D-01 ANGLE= 50.7 DEGREES MSR1 MIXING SCHEME WITH 0.196 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9410977 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3689613 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6899410 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05250490 ------- UO.scf0 -------- --------- :ITE090: 90. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55442E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96172E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6164742E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6164742E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5283305E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5283305E-02 :DEN : DENSITY INTEGRALS = -20850.03672165 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97346 -3.97346 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33903 -3.97346 -1.36556 v5,v5c,v5x -5.33903 -3.97346 -1.36556 :VZERY:v0,v0c,v0x -0.88616 0.00000 -0.88616 v5,v5c,v5x -0.88616 0.00000 -0.88616 :VZERX:v0,v0c,v0x -0.88616 0.00000 -0.88616 v5,v5c,v5x -0.88616 0.00000 -0.88616 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1650 E(BOTTOM)= -2.566 E(TOP)= -1.764 LOCAL ORBITAL :E1_0001: E( 1)= -0.2200 E(BOTTOM)= -1.066 E(TOP)= 0.626 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1308325 -0.3879964 -0.2437416 -0.2437416 -0.2437416 :EIG00006: 0.6908446 0.6908446 0.6908446 1.0273676 1.0644442 :EIG00011: 1.1535579 1.1535579 1.1535579 1.1835313 1.1835313 :EIG00016: 1.1835313 1.2329203 1.2329203 1.2329203 1.3800980 :EIG00021: 1.3800980 1.9489471 2.9335260 2.9335260 2.9335260 :EIG00026: 3.0863005 3.0863005 3.0863005 3.2801719 3.3348820 :EIG00031: 3.3348820 3.5352623 3.5352623 3.5352623 4.0631348 :EIG00036: 4.0631348 4.0631348 4.2165513 4.2165513 4.5257378 :EIG00041: 4.5257378 4.5257378 4.5498696 4.6557087 4.6557087 :EIG00046: 4.6557087 4.8389912 4.8389912 4.8389912 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1308325 -2.1308325 -0.6395257 -0.6395257 -0.3879964 -0.3879964 -0.0699691 -0.0699691 -0.0699690 -0.0699690 0.6791644 0.6791644 0.6994838 0.6994838 0.6994838 0.6994838 1.0220633 1.0220633 1.0644442 1.0644442 1.1411013 1.1411013 1.1411013 1.1411013 1.1699600 1.1699600 1.1699600 1.1699600 1.1715779 1.1715779 1.1783119 1.1783119 1.2399159 1.2399159 1.2399159 1.2399159 1.2568512 1.2568512 1.3822872 1.3822872 1.3822872 1.3822872 1.9495638 1.9495638 2.9244037 2.9244037 2.9355150 2.9355150 2.9355150 2.9355150 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15241 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.366363 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0050 5.2580 0.7876 2.3050 0.0000 0.0000 0.0000 0.2295 0.6052 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9394 -2.1055 4.9446 -0.3370 0.0232 -0.3099 0.0101 -0.2656 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0656 0.6493 0.3134 0.7082 0.7644 0.8468 2.2949 1.0735 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.691603 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8926 4.6254 0.1376 0.0278 0.0000 0.0000 0.0000 0.0606 0.1164 0.0000 0.0000 0.0000 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: 1.8714 -0.3742 0.1778 -0.2598 0.0373 -0.3161 0.0112 -0.3766 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: 0.0211 0.7521 4.4475 0.6882 0.1003 0.9589 0.0166 0.9589 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.342855701 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.82637205861 = 11.8137718719 sum_i Sigma_oo(i)*n(i)/2= 12.1152258191 *n/2= 13.0557288087 :EORB -0.384350665663 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.453671942 Ry :2S 001: 2S -1588.639378341 Ry :2PP001: 2P* -1531.371113076 Ry :2P 001: 2P -1249.882779935 Ry :3S 001: 3S -400.030048999 Ry :3PP001: 3P* -374.101134607 Ry :3P 001: 3P -309.239883314 Ry :3DD001: 3D* -268.372335684 Ry :3D 001: 3D -255.222450251 Ry :4S 001: 4S -100.959302771 Ry :4PP001: 4P* -89.295827596 Ry :4P 001: 4P -72.386202745 Ry :4DD001: 4D* -53.867952040 Ry :4D 001: 4D -50.760213224 Ry :5S 001: 5S -21.403661558 Ry :5PP001: 5P* -16.884092592 Ry :5P 001: 5P -12.882600883 Ry :4FF001: 4F* -26.432221436 Ry :4F 001: 4F -25.622649833 Ry :5DD001: 5D* -6.278199759 Ry :5D 001: 5D -5.682839278 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.245231456 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16762.429945 0.000000 34740273.301279 34757035.731224 :RTO002: 2 15.254450 0.000000 304.082689 319.337139 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9420121 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3631024 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6916034 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9410977 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3689613 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6899410 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0062002 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012433 :DIS : CHARGE DISTANCE ( 0.0062002 for atom 1 spin 1) 0.0037217 :BIG check (qbig,qrms,qtot) 0.207D-02 0.316D-02 0.372D-02 :REDuction and QMX before broyd: 1.0001 1.0001 0.1963 :PLANE: INTERSTITAL DISTANCE 0.0052500 :DIRB : |BROYD|= 0.145D-01 |PRATT|= 0.102D-01 ANGLE= 54.0 DEGREES MSR1 MIXING SCHEME WITH 0.196 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9414167 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3684899 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6900934 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05250373 ------- UO.scf0 -------- --------- :ITE091: 91. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55443E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96173E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6181897E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6181897E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5282621E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5282621E-02 :DEN : DENSITY INTEGRALS = -20850.00162277 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97397 -3.97397 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33946 -3.97397 -1.36548 v5,v5c,v5x -5.33946 -3.97397 -1.36548 :VZERY:v0,v0c,v0x -0.88617 0.00000 -0.88617 v5,v5c,v5x -0.88617 0.00000 -0.88617 :VZERX:v0,v0c,v0x -0.88617 0.00000 -0.88617 v5,v5c,v5x -0.88617 0.00000 -0.88617 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1650 E(BOTTOM)= -2.566 E(TOP)= -1.764 LOCAL ORBITAL :E1_0001: E( 1)= -0.2200 E(BOTTOM)= -1.066 E(TOP)= 0.626 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1310635 -0.3879304 -0.2439058 -0.2439058 -0.2439058 :EIG00006: 0.6908701 0.6908701 0.6908701 1.0272547 1.0644746 :EIG00011: 1.1535496 1.1535496 1.1535496 1.1832596 1.1832596 :EIG00016: 1.1832596 1.2326374 1.2326374 1.2326374 1.3800190 :EIG00021: 1.3800190 1.9489197 2.9335312 2.9335312 2.9335312 :EIG00026: 3.0862799 3.0862799 3.0862799 3.2801949 3.3348510 :EIG00031: 3.3348510 3.5352146 3.5352146 3.5352146 4.0630929 :EIG00036: 4.0630929 4.0630929 4.2164808 4.2164808 4.5256923 :EIG00041: 4.5256923 4.5256923 4.5498477 4.6556891 4.6556891 :EIG00046: 4.6556891 4.8390229 4.8390229 4.8390229 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1310635 -2.1310635 -0.6397168 -0.6397168 -0.3879304 -0.3879304 -0.0701194 -0.0701194 -0.0701194 -0.0701194 0.6791966 0.6791966 0.6995036 0.6995036 0.6995036 0.6995036 1.0219427 1.0219427 1.0644746 1.0644746 1.1410903 1.1410903 1.1410903 1.1410903 1.1696845 1.1696845 1.1696845 1.1696845 1.1715716 1.1715716 1.1780469 1.1780469 1.2396384 1.2396384 1.2396384 1.2396384 1.2565684 1.2565684 1.3822097 1.3822097 1.3822097 1.3822097 1.9495362 1.9495362 2.9244050 2.9244050 2.9355212 2.9355212 2.9355212 2.9355212 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15226 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.367645 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0050 5.2581 0.7874 2.3064 0.0000 0.0000 0.0000 0.2296 0.6048 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9395 -2.1057 4.9448 -0.3371 0.0232 -0.3099 0.0101 -0.2657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0656 0.6492 0.3133 0.7082 0.7642 0.8467 2.2963 1.0732 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.691057 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8926 4.6249 0.1376 0.0278 0.0000 0.0000 0.0000 0.0606 0.1164 0.0000 0.0000 0.0000 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: 1.8714 -0.3741 0.1778 -0.2599 0.0373 -0.3163 0.0112 -0.3767 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: 0.0211 0.7521 4.4471 0.6882 0.1003 0.9588 0.0166 0.9588 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.341204315 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.82637205861 = 11.8137718719 sum_i Sigma_oo(i)*n(i)/2= 12.1152258191 *n/2= 13.0557288087 :EORB -0.384350665663 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.454036706 Ry :2S 001: 2S -1588.639766199 Ry :2PP001: 2P* -1531.371494780 Ry :2P 001: 2P -1249.883167452 Ry :3S 001: 3S -400.030478351 Ry :3PP001: 3P* -374.101560901 Ry :3P 001: 3P -309.240314818 Ry :3DD001: 3D* -268.372760616 Ry :3D 001: 3D -255.222877110 Ry :4S 001: 4S -100.959757484 Ry :4PP001: 4P* -89.296281817 Ry :4P 001: 4P -72.386659826 Ry :4DD001: 4D* -53.868408384 Ry :4D 001: 4D -50.760670383 Ry :5S 001: 5S -21.404114384 Ry :5PP001: 5P* -16.884540801 Ry :5P 001: 5P -12.883035227 Ry :4FF001: 4F* -26.432679097 Ry :4F 001: 4F -25.623107842 Ry :5DD001: 5D* -6.278611446 Ry :5D 001: 5D -5.683243877 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.245130416 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16763.135176 0.000000 34740273.206423 34757036.341598 :RTO002: 2 15.253885 0.000000 304.082761 319.336646 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9412767 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3643850 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6910568 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9414167 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3684899 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6900934 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0044145 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007107 :DIS : CHARGE DISTANCE ( 0.0044145 for atom 1 spin 1) 0.0025626 :BIG check (qbig,qrms,qtot) 0.147D-02 0.224D-02 0.256D-02 :REDuction and QMX before broyd: 1.0000 1.0000 0.1975 :PLANE: INTERSTITAL DISTANCE 0.0027547 :DIRB : |BROYD|= 0.141D-01 |PRATT|= 0.677D-02 ANGLE= 39.7 DEGREES MSR1 MIXING SCHEME WITH 0.197 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9424584 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3672721 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902696 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05260941 ------- UO.scf0 -------- --------- :ITE092: 92. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55448E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96185E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6195588E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6195588E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5276649E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5276649E-02 :DEN : DENSITY INTEGRALS = -20849.91053753 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97488 -3.97488 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34027 -3.97488 -1.36539 v5,v5c,v5x -5.34027 -3.97488 -1.36539 :VZERY:v0,v0c,v0x -0.88623 0.00000 -0.88623 v5,v5c,v5x -0.88623 0.00000 -0.88623 :VZERX:v0,v0c,v0x -0.88623 0.00000 -0.88623 v5,v5c,v5x -0.88623 0.00000 -0.88623 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1660 E(BOTTOM)= -2.567 E(TOP)= -1.765 LOCAL ORBITAL :E1_0001: E( 1)= -0.2210 E(BOTTOM)= -1.066 E(TOP)= 0.624 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1316369 -0.3877973 -0.2443056 -0.2443056 -0.2443056 :EIG00006: 0.6909127 0.6909127 0.6909127 1.0268293 1.0645125 :EIG00011: 1.1535005 1.1535005 1.1535005 1.1825572 1.1825572 :EIG00016: 1.1825572 1.2320078 1.2320078 1.2320078 1.3798796 :EIG00021: 1.3798796 1.9487525 2.9335156 2.9335156 2.9335156 :EIG00026: 3.0861934 3.0861934 3.0861934 3.2802549 3.3347934 :EIG00031: 3.3347934 3.5350928 3.5350928 3.5350928 4.0629977 :EIG00036: 4.0629977 4.0629977 4.2163567 4.2163567 4.5256132 :EIG00041: 4.5256132 4.5256132 4.5497850 4.6556047 4.6556047 :EIG00046: 4.6556047 4.8390764 4.8390764 4.8390764 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1316369 -2.1316369 -0.6401856 -0.6401856 -0.3877973 -0.3877973 -0.0704823 -0.0704823 -0.0704823 -0.0704823 0.6792577 0.6792577 0.6995307 0.6995307 0.6995307 0.6995307 1.0215018 1.0215018 1.0645125 1.0645125 1.1410355 1.1410355 1.1410355 1.1410355 1.1689990 1.1689990 1.1689990 1.1689990 1.1715280 1.1715280 1.1773579 1.1773579 1.2389960 1.2389960 1.2389960 1.2389960 1.2559388 1.2559388 1.3820728 1.3820728 1.3820728 1.3820728 1.9493682 1.9493682 2.9243793 2.9243793 2.9355085 2.9355085 2.9355085 2.9355085 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15184 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.370713 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0051 5.2584 0.7867 2.3099 0.0000 0.0000 0.0000 0.2297 0.6039 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9395 -2.1063 4.9454 -0.3375 0.0232 -0.3099 0.0101 -0.2657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0656 0.6493 0.3130 0.7082 0.7635 0.8463 2.2998 1.0727 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.689863 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8925 4.6239 0.1374 0.0278 0.0000 0.0000 0.0000 0.0605 0.1162 0.0000 0.0000 0.0000 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: 1.8714 -0.3740 0.1776 -0.2603 0.0373 -0.3166 0.0112 -0.3770 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: 0.0211 0.7521 4.4464 0.6882 0.1001 0.9584 0.0166 0.9584 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.336892211 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.82637205861 = 11.8137718719 sum_i Sigma_oo(i)*n(i)/2= 12.1152258191 *n/2= 13.0557288087 :EORB -0.384350665663 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.455047991 Ry :2S 001: 2S -1588.640841979 Ry :2PP001: 2P* -1531.372553858 Ry :2P 001: 2P -1249.884242174 Ry :3S 001: 3S -400.031644218 Ry :3PP001: 3P* -374.102721577 Ry :3P 001: 3P -309.241481759 Ry :3DD001: 3D* -268.373919104 Ry :3D 001: 3D -255.224038867 Ry :4S 001: 4S -100.960909811 Ry :4PP001: 4P* -89.297433835 Ry :4P 001: 4P -72.387807719 Ry :4DD001: 4D* -53.869557114 Ry :4D 001: 4D -50.761818336 Ry :5S 001: 5S -21.405234894 Ry :5PP001: 5P* -16.885650533 Ry :5P 001: 5P -12.884112462 Ry :4FF001: 4F* -26.433836895 Ry :4F 001: 4F -25.624265007 Ry :5DD001: 5D* -6.279633473 Ry :5D 001: 5D -5.684249011 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.244991837 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16764.688839 0.000000 34740273.224566 34757037.913406 :RTO002: 2 15.253009 0.000000 304.082865 319.335874 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9394025 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3674547 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6898630 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9424584 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3672721 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902696 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001726 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003572 :DIS : CHARGE DISTANCE ( 0.0003572 for atom 2 spin 1) 0.0002649 :BIG check (qbig,qrms,qtot) 0.119D-03 0.198D-03 0.265D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0012484 :DIRB : |BROYD|= 0.424D-02 |PRATT|= 0.128D-02 ANGLE= 37.2 DEGREES MSR1 MIXING SCHEME WITH 0.198 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9425409 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3672277 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902314 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05285098 ------- UO.scf0 -------- --------- :ITE093: 93. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55449E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96187E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6190338E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6190338E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5276016E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5276016E-02 :DEN : DENSITY INTEGRALS = -20849.90140274 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97485 -3.97485 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34026 -3.97485 -1.36541 v5,v5c,v5x -5.34026 -3.97485 -1.36541 :VZERY:v0,v0c,v0x -0.88623 0.00000 -0.88623 v5,v5c,v5x -0.88623 0.00000 -0.88623 :VZERX:v0,v0c,v0x -0.88623 0.00000 -0.88623 v5,v5c,v5x -0.88623 0.00000 -0.88623 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1660 E(BOTTOM)= -2.567 E(TOP)= -1.765 LOCAL ORBITAL :E1_0001: E( 1)= -0.2210 E(BOTTOM)= -1.066 E(TOP)= 0.624 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1316642 -0.3877933 -0.2443225 -0.2443225 -0.2443225 :EIG00006: 0.6909138 0.6909138 0.6909138 1.0267824 1.0645075 :EIG00011: 1.1534924 1.1534924 1.1534924 1.1825155 1.1825155 :EIG00016: 1.1825155 1.2319894 1.2319894 1.2319894 1.3798826 :EIG00021: 1.3798826 1.9487251 2.9335094 2.9335094 2.9335094 :EIG00026: 3.0861826 3.0861826 3.0861826 3.2802591 3.3347936 :EIG00031: 3.3347936 3.5350858 3.5350858 3.5350858 4.0629920 :EIG00036: 4.0629920 4.0629920 4.2163605 4.2163605 4.5256157 :EIG00041: 4.5256157 4.5256157 4.5497792 4.6555947 4.6555947 :EIG00046: 4.6555947 4.8390743 4.8390743 4.8390743 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1316642 -2.1316642 -0.6402065 -0.6402065 -0.3877933 -0.3877933 -0.0704971 -0.0704971 -0.0704971 -0.0704971 0.6792601 0.6792601 0.6995307 0.6995307 0.6995307 0.6995307 1.0214546 1.0214546 1.0645075 1.0645075 1.1410273 1.1410273 1.1410273 1.1410273 1.1689632 1.1689632 1.1689632 1.1689632 1.1715202 1.1715202 1.1773163 1.1773163 1.2389719 1.2389719 1.2389719 1.2389719 1.2559204 1.2559204 1.3820757 1.3820757 1.3820757 1.3820757 1.9493408 1.9493408 2.9243723 2.9243723 2.9355026 2.9355026 2.9355026 2.9355026 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15226 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.369336 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0051 5.2584 0.7877 2.3075 0.0000 0.0000 0.0000 0.2297 0.6051 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9395 -2.1063 4.9454 -0.3375 0.0232 -0.3099 0.0101 -0.2657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0656 0.6493 0.3130 0.7079 0.7645 0.8463 2.2974 1.0730 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690909 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8925 4.6250 0.1374 0.0278 0.0000 0.0000 0.0000 0.0605 0.1162 0.0000 0.0000 0.0000 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: 1.8714 -0.3740 0.1776 -0.2603 0.0373 -0.3166 0.0112 -0.3770 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: 0.0211 0.7514 4.4474 0.6884 0.1001 0.9581 0.0166 0.9581 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.338139154 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.84935051218 = 11.8304577675 sum_i Sigma_oo(i)*n(i)/2= 12.1366274782 *n/2= 13.0964632175 :EORB -0.385655704417 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.455216067 Ry :2S 001: 2S -1588.641005064 Ry :2PP001: 2P* -1531.372718304 Ry :2P 001: 2P -1249.884405296 Ry :3S 001: 3S -400.031791666 Ry :3PP001: 3P* -374.102870687 Ry :3P 001: 3P -309.241627166 Ry :3DD001: 3D* -268.374068899 Ry :3D 001: 3D -255.224187623 Ry :4S 001: 4S -100.961022154 Ry :4PP001: 4P* -89.297546578 Ry :4P 001: 4P -72.387914570 Ry :4DD001: 4D* -53.869664890 Ry :4D 001: 4D -50.761924460 Ry :5S 001: 5S -21.405309926 Ry :5PP001: 5P* -16.885723582 Ry :5P 001: 5P -12.884179766 Ry :4FF001: 4F* -26.433945722 Ry :4F 001: 4F -25.624372989 Ry :5DD001: 5D* -6.279694560 Ry :5D 001: 5D -5.684308251 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.244982645 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16764.989754 0.000000 34740273.500859 34757038.490614 :RTO002: 2 15.253310 0.000000 304.082822 319.336133 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9397341 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3660774 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6909088 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9425409 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3672277 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902314 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011437 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006059 :DIS : CHARGE DISTANCE ( 0.0011437 for atom 1 spin 1) 0.0008748 :BIG check (qbig,qrms,qtot) 0.381D-03 0.647D-03 0.875D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0019518 :DIRB : |BROYD|= 0.242D-02 |PRATT|= 0.271D-02 ANGLE= 45.4 DEGREES MSR1 MIXING SCHEME WITH 0.199 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9425616 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3671806 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902577 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05269347 ------- UO.scf0 -------- --------- :ITE094: 94. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55449E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96187E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6193211E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6193211E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5276456E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5276456E-02 :DEN : DENSITY INTEGRALS = -20849.89797525 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97492 -3.97492 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34032 -3.97492 -1.36540 v5,v5c,v5x -5.34032 -3.97492 -1.36540 :VZERY:v0,v0c,v0x -0.88623 0.00000 -0.88623 v5,v5c,v5x -0.88623 0.00000 -0.88623 :VZERX:v0,v0c,v0x -0.88623 0.00000 -0.88623 v5,v5c,v5x -0.88623 0.00000 -0.88623 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1660 E(BOTTOM)= -2.567 E(TOP)= -1.765 LOCAL ORBITAL :E1_0001: E( 1)= -0.2210 E(BOTTOM)= -1.066 E(TOP)= 0.624 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1316870 -0.3877787 -0.2443388 -0.2443388 -0.2443388 :EIG00006: 0.6909228 0.6909228 0.6909228 1.0267774 1.0645138 :EIG00011: 1.1534930 1.1534930 1.1534930 1.1824898 1.1824898 :EIG00016: 1.1824898 1.2319602 1.2319602 1.2319602 1.3798732 :EIG00021: 1.3798732 1.9487273 2.9335141 2.9335141 2.9335141 :EIG00026: 3.0861829 3.0861829 3.0861829 3.2802638 3.3347898 :EIG00031: 3.3347898 3.5350837 3.5350837 3.5350837 4.0629882 :EIG00036: 4.0629882 4.0629882 4.2163539 4.2163539 4.5256104 :EIG00041: 4.5256104 4.5256104 4.5497792 4.6555950 4.6555950 :EIG00046: 4.6555950 4.8390796 4.8390796 4.8390796 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1316870 -2.1316870 -0.6402255 -0.6402255 -0.3877787 -0.3877787 -0.0705121 -0.0705121 -0.0705120 -0.0705120 0.6792699 0.6792699 0.6995390 0.6995390 0.6995390 0.6995390 1.0214486 1.0214486 1.0645138 1.0645138 1.1410276 1.1410276 1.1410276 1.1410276 1.1689366 1.1689366 1.1689366 1.1689366 1.1715210 1.1715210 1.1772915 1.1772915 1.2389439 1.2389439 1.2389439 1.2389439 1.2558912 1.2558912 1.3820665 1.3820665 1.3820665 1.3820665 1.9493430 1.9493430 2.9243760 2.9243760 2.9355075 2.9355075 2.9355075 2.9355075 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15223 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.369463 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0051 5.2584 0.7877 2.3076 0.0000 0.0000 0.0000 0.2297 0.6051 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9395 -2.1064 4.9454 -0.3375 0.0232 -0.3099 0.0101 -0.2657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0656 0.6493 0.3130 0.7079 0.7645 0.8463 2.2975 1.0729 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690831 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8925 4.6250 0.1374 0.0278 0.0000 0.0000 0.0000 0.0605 0.1162 0.0000 0.0000 0.0000 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: 1.8714 -0.3740 0.1776 -0.2603 0.0373 -0.3166 0.0112 -0.3771 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: 0.0211 0.7514 4.4474 0.6884 0.1001 0.9581 0.0166 0.9581 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.338029057 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.84935051218 = 11.8304577675 sum_i Sigma_oo(i)*n(i)/2= 12.1366274782 *n/2= 13.0964632175 :EORB -0.385655704417 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.455255644 Ry :2S 001: 2S -1588.641046042 Ry :2PP001: 2P* -1531.372758880 Ry :2P 001: 2P -1249.884446251 Ry :3S 001: 3S -400.031835573 Ry :3PP001: 3P* -374.102914380 Ry :3P 001: 3P -309.241671226 Ry :3DD001: 3D* -268.374112479 Ry :3D 001: 3D -255.224231340 Ry :4S 001: 4S -100.961067775 Ry :4PP001: 4P* -89.297592163 Ry :4P 001: 4P -72.387960311 Ry :4DD001: 4D* -53.869710568 Ry :4D 001: 4D -50.761970179 Ry :5S 001: 5S -21.405354348 Ry :5PP001: 5P* -16.885767544 Ry :5P 001: 5P -12.884222348 Ry :4FF001: 4F* -26.433991473 Ry :4F 001: 4F -25.624418755 Ry :5DD001: 5D* -6.279734935 Ry :5D 001: 5D -5.684347955 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.244948064 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16765.066660 0.000000 34740273.500859 34757038.567519 :RTO002: 2 15.253194 0.000000 304.082816 319.336010 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9396852 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3662043 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6908308 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9425616 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3671806 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902577 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009774 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005092 :DIS : CHARGE DISTANCE ( 0.0009774 for atom 1 spin 1) 0.0007433 :BIG check (qbig,qrms,qtot) 0.326D-03 0.551D-03 0.743D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0015343 :DIRB : |BROYD|= 0.636D-02 |PRATT|= 0.220D-02 ANGLE= 35.5 DEGREES MSR1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9427207 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3668703 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6904090 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05271092 ------- UO.scf0 -------- --------- :ITE095: 95. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55449E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96190E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6200441E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6200441E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5277924E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5277924E-02 :DEN : DENSITY INTEGRALS = -20849.87257183 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97516 -3.97516 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34053 -3.97516 -1.36537 v5,v5c,v5x -5.34053 -3.97516 -1.36537 :VZERY:v0,v0c,v0x -0.88624 0.00000 -0.88624 v5,v5c,v5x -0.88624 0.00000 -0.88624 :VZERX:v0,v0c,v0x -0.88624 0.00000 -0.88624 v5,v5c,v5x -0.88624 0.00000 -0.88624 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1660 E(BOTTOM)= -2.567 E(TOP)= -1.765 LOCAL ORBITAL :E1_0001: E( 1)= -0.2210 E(BOTTOM)= -1.066 E(TOP)= 0.624 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1318398 -0.3876613 -0.2444466 -0.2444466 -0.2444466 :EIG00006: 0.6910008 0.6910008 0.6910008 1.0266811 1.0645411 :EIG00011: 1.1534804 1.1534804 1.1534804 1.1823067 1.1823067 :EIG00016: 1.1823067 1.2318022 1.2318022 1.2318022 1.3798306 :EIG00021: 1.3798306 1.9486940 2.9335400 2.9335400 2.9335400 :EIG00026: 3.0861695 3.0861695 3.0861695 3.2802950 3.3347698 :EIG00031: 3.3347698 3.5350730 3.5350730 3.5350730 4.0629653 :EIG00036: 4.0629653 4.0629653 4.2163387 4.2163387 4.5255846 :EIG00041: 4.5255846 4.5255846 4.5497757 4.6555754 4.6555754 :EIG00046: 4.6555754 4.8391076 4.8391076 4.8391076 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1318398 -2.1318398 -0.6403520 -0.6403520 -0.3876613 -0.3876613 -0.0706096 -0.0706096 -0.0706096 -0.0706096 0.6793546 0.6793546 0.6996112 0.6996112 0.6996112 0.6996112 1.0213478 1.0213478 1.0645411 1.0645411 1.1410134 1.1410134 1.1410134 1.1410134 1.1687603 1.1687603 1.1687603 1.1687603 1.1715098 1.1715098 1.1771122 1.1771122 1.2387811 1.2387811 1.2387811 1.2387811 1.2557318 1.2557318 1.3820247 1.3820247 1.3820247 1.3820247 1.9493094 1.9493094 2.9243932 2.9243932 2.9355361 2.9355361 2.9355361 2.9355361 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.370433 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0051 5.2585 0.7875 2.3086 0.0000 0.0000 0.0000 0.2298 0.6048 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9395 -2.1065 4.9456 -0.3376 0.0232 -0.3099 0.0101 -0.2657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0656 0.6493 0.3129 0.7080 0.7643 0.8462 2.2985 1.0728 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690243 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8925 4.6244 0.1373 0.0278 0.0000 0.0000 0.0000 0.0605 0.1161 0.0000 0.0000 0.0000 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: 1.8714 -0.3739 0.1775 -0.2604 0.0373 -0.3167 0.0112 -0.3771 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: 0.0211 0.7515 4.4469 0.6885 0.1001 0.9580 0.0166 0.9580 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.337443876 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.84935051218 = 11.8304577675 sum_i Sigma_oo(i)*n(i)/2= 12.1366274782 *n/2= 13.0964632175 :EORB -0.385655704417 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.455594541 Ry :2S 001: 2S -1588.641391079 Ry :2PP001: 2P* -1531.373102198 Ry :2P 001: 2P -1249.884791157 Ry :3S 001: 3S -400.032187363 Ry :3PP001: 3P* -374.103266131 Ry :3P 001: 3P -309.242022286 Ry :3DD001: 3D* -268.374464095 Ry :3D 001: 3D -255.224582998 Ry :4S 001: 4S -100.961401300 Ry :4PP001: 4P* -89.297925806 Ry :4P 001: 4P -72.388290288 Ry :4DD001: 4D* -53.870041003 Ry :4D 001: 4D -50.762299607 Ry :5S 001: 5S -21.405657107 Ry :5PP001: 5P* -16.886066630 Ry :5P 001: 5P -12.884510512 Ry :4FF001: 4F* -26.434323570 Ry :4F 001: 4F -25.624750303 Ry :5DD001: 5D* -6.280007161 Ry :5D 001: 5D -5.684615350 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.244685490 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16765.600432 0.000000 34740273.682933 34757039.283365 :RTO002: 2 15.252412 0.000000 304.082716 319.335128 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9393032 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3671750 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902426 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9427207 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3668703 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6904090 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002764 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001541 :DIS : CHARGE DISTANCE ( 0.0002764 for atom 1 spin 1) 0.0002152 :BIG check (qbig,qrms,qtot) 0.921D-04 0.158D-03 0.215D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0005580 :DIRB : |BROYD|= 0.122D-02 |PRATT|= 0.813D-03 ANGLE= 46.0 DEGREES MSR1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9426835 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3669431 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6903734 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05277653 ------- UO.scf0 -------- --------- :ITE096: 96. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55450E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96189E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6199551E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6199551E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5278545E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5278545E-02 :DEN : DENSITY INTEGRALS = -20849.88180330 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97512 -3.97512 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34050 -3.97512 -1.36538 v5,v5c,v5x -5.34050 -3.97512 -1.36538 :VZERY:v0,v0c,v0x -0.88624 0.00000 -0.88624 v5,v5c,v5x -0.88624 0.00000 -0.88624 :VZERX:v0,v0c,v0x -0.88624 0.00000 -0.88624 v5,v5c,v5x -0.88624 0.00000 -0.88624 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1660 E(BOTTOM)= -2.567 E(TOP)= -1.765 LOCAL ORBITAL :E1_0001: E( 1)= -0.2210 E(BOTTOM)= -1.066 E(TOP)= 0.624 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1317966 -0.3876893 -0.2444158 -0.2444158 -0.2444158 :EIG00006: 0.6909832 0.6909832 0.6909832 1.0267136 1.0645379 :EIG00011: 1.1534865 1.1534865 1.1534865 1.1823600 1.1823600 :EIG00016: 1.1823600 1.2318465 1.2318465 1.2318465 1.3798434 :EIG00021: 1.3798434 1.9487107 2.9335378 2.9335378 2.9335378 :EIG00026: 3.0861764 3.0861764 3.0861764 3.2802918 3.3347762 :EIG00031: 3.3347762 3.5350793 3.5350793 3.5350793 4.0629739 :EIG00036: 4.0629739 4.0629739 4.2163450 4.2163450 4.5255928 :EIG00041: 4.5255928 4.5255928 4.5497800 4.6555850 4.6555850 :EIG00046: 4.6555850 4.8391023 4.8391023 4.8391023 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1317966 -2.1317966 -0.6403161 -0.6403161 -0.3876893 -0.3876893 -0.0705815 -0.0705815 -0.0705815 -0.0705815 0.6793351 0.6793351 0.6995951 0.6995951 0.6995952 0.6995952 1.0213815 1.0213815 1.0645379 1.0645379 1.1410199 1.1410199 1.1410199 1.1410199 1.1688112 1.1688112 1.1688112 1.1688112 1.1715155 1.1715155 1.1771645 1.1771645 1.2388272 1.2388272 1.2388272 1.2388272 1.2557764 1.2557764 1.3820373 1.3820373 1.3820373 1.3820373 1.9493262 1.9493262 2.9243933 2.9243933 2.9355331 2.9355331 2.9355332 2.9355332 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15182 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.371663 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0051 5.2585 0.7865 2.3109 0.0000 0.0000 0.0000 0.2297 0.6038 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9395 -2.1065 4.9456 -0.3376 0.0232 -0.3099 0.0101 -0.2657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0656 0.6491 0.3129 0.7083 0.7633 0.8463 2.3008 1.0731 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.689893 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8925 4.6241 0.1373 0.0278 0.0000 0.0000 0.0000 0.0605 0.1160 0.0000 0.0000 0.0000 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: 1.8714 -0.3739 0.1775 -0.2604 0.0373 -0.3167 0.0112 -0.3771 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: 0.0211 0.7527 4.4466 0.6883 0.1000 0.9584 0.0166 0.9585 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.337969293 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.8666243684 = 11.8357062335 sum_i Sigma_oo(i)*n(i)/2= 12.1642955852 *n/2= 13.0970670659 :EORB -0.384430481335 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.455450804 Ry :2S 001: 2S -1588.641250309 Ry :2PP001: 2P* -1531.372960683 Ry :2P 001: 2P -1249.884650357 Ry :3S 001: 3S -400.032053297 Ry :3PP001: 3P* -374.103131396 Ry :3P 001: 3P -309.241888977 Ry :3DD001: 3D* -268.374329121 Ry :3D 001: 3D -255.224448438 Ry :4S 001: 4S -100.961280742 Ry :4PP001: 4P* -89.297805115 Ry :4P 001: 4P -72.388172209 Ry :4DD001: 4D* -53.869922664 Ry :4D 001: 4D -50.762182046 Ry :5S 001: 5S -21.405560822 Ry :5PP001: 5P* -16.885972294 Ry :5P 001: 5P -12.884421846 Ry :4FF001: 4F* -26.434205160 Ry :4F 001: 4F -25.624632287 Ry :5DD001: 5D* -6.279925080 Ry :5D 001: 5D -5.684535247 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.244751044 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16765.324134 0.000000 34740273.518366 34757038.842500 :RTO002: 2 15.252737 0.000000 304.082744 319.335480 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9384226 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3684046 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6898935 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9426835 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3669431 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6903734 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015847 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003689 :DIS : CHARGE DISTANCE ( 0.0015847 for atom 1 spin 1) 0.0009768 :BIG check (qbig,qrms,qtot) 0.528D-03 0.814D-03 0.977D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0017736 :DIRB : |BROYD|= 0.845D-03 |PRATT|= 0.307D-02 ANGLE= 151.8 DEGREES :Pratt iteration over-ride, DMIX 5.505859651034312E-002 MSR1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9426295 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3670235 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6903470 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05122216 ------- UO.scf0 -------- --------- :ITE097: 97. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55449E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96188E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6199056E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6199056E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5278937E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5278937E-02 :DEN : DENSITY INTEGRALS = -20849.89076582 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97507 -3.97507 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34045 -3.97507 -1.36538 v5,v5c,v5x -5.34045 -3.97507 -1.36538 :VZERY:v0,v0c,v0x -0.88624 0.00000 -0.88624 v5,v5c,v5x -0.88624 0.00000 -0.88624 :VZERX:v0,v0c,v0x -0.88624 0.00000 -0.88624 v5,v5c,v5x -0.88624 0.00000 -0.88624 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1660 E(BOTTOM)= -2.567 E(TOP)= -1.765 LOCAL ORBITAL :E1_0001: E( 1)= -0.2210 E(BOTTOM)= -1.066 E(TOP)= 0.624 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1317513 -0.3877121 -0.2443840 -0.2443840 -0.2443840 :EIG00006: 0.6909698 0.6909698 0.6909698 1.0267500 1.0645348 :EIG00011: 1.1534924 1.1534924 1.1534924 1.1824166 1.1824166 :EIG00016: 1.1824166 1.2318933 1.2318933 1.2318933 1.3798548 :EIG00021: 1.3798548 1.9487277 2.9335367 2.9335367 2.9335367 :EIG00026: 3.0861838 3.0861838 3.0861838 3.2802867 3.3347820 :EIG00031: 3.3347820 3.5350868 3.5350868 3.5350868 4.0629825 :EIG00036: 4.0629825 4.0629825 4.2163511 4.2163511 4.5255998 :EIG00041: 4.5255998 4.5255998 4.5497849 4.6555938 4.6555938 :EIG00046: 4.6555938 4.8390976 4.8390976 4.8390976 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1317513 -2.1317513 -0.6402789 -0.6402789 -0.3877121 -0.3877121 -0.0705527 -0.0705527 -0.0705527 -0.0705527 0.6793199 0.6793199 0.6995833 0.6995833 0.6995833 0.6995833 1.0214191 1.0214191 1.0645348 1.0645348 1.1410262 1.1410262 1.1410262 1.1410262 1.1688653 1.1688653 1.1688653 1.1688653 1.1715210 1.1715210 1.1772201 1.1772201 1.2388760 1.2388760 1.2388760 1.2388760 1.2558234 1.2558234 1.3820484 1.3820484 1.3820484 1.3820484 1.9493433 1.9493433 2.9243942 2.9243942 2.9355315 2.9355315 2.9355315 2.9355315 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15185 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.371366 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0051 5.2585 0.7866 2.3106 0.0000 0.0000 0.0000 0.2297 0.6038 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9395 -2.1064 4.9455 -0.3376 0.0232 -0.3099 0.0101 -0.2657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0656 0.6492 0.3129 0.7083 0.7634 0.8463 2.3005 1.0732 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690047 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8925 4.6242 0.1373 0.0278 0.0000 0.0000 0.0000 0.0605 0.1160 0.0000 0.0000 0.0000 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: 1.8714 -0.3739 0.1775 -0.2604 0.0373 -0.3167 0.0112 -0.3771 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: 0.0211 0.7527 4.4467 0.6883 0.1000 0.9584 0.0166 0.9585 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.338236143 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.8666243684 = 11.8357062335 sum_i Sigma_oo(i)*n(i)/2= 12.1642955852 *n/2= 13.0970670659 :EORB -0.384430481335 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.455322722 Ry :2S 001: 2S -1588.641122349 Ry :2PP001: 2P* -1531.372832719 Ry :2P 001: 2P -1249.884522409 Ry :3S 001: 3S -400.031927238 Ry :3PP001: 3P* -374.103005023 Ry :3P 001: 3P -309.241763432 Ry :3DD001: 3D* -268.374202651 Ry :3D 001: 3D -255.224322161 Ry :4S 001: 4S -100.961164850 Ry :4PP001: 4P* -89.297689135 Ry :4P 001: 4P -72.388058216 Ry :4DD001: 4D* -53.869808450 Ry :4D 001: 4D -50.762068406 Ry :5S 001: 5S -21.405462642 Ry :5PP001: 5P* -16.885875765 Ry :5P 001: 5P -12.884330157 Ry :4FF001: 4F* -26.434090579 Ry :4F 001: 4F -25.624518005 Ry :5DD001: 5D* -6.279839586 Ry :5D 001: 5D -5.684451597 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.244797589 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16765.180812 0.000000 34740273.403457 34757038.584269 :RTO002: 2 15.252900 0.000000 304.082761 319.335661 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9385653 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3681078 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6900474 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9426295 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3670235 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6903470 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012190 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002245 :DIS : CHARGE DISTANCE ( 0.0012190 for atom 1 spin 1) 0.0007218 :BIG check (qbig,qrms,qtot) 0.406D-03 0.620D-03 0.722D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0015515 :DIRB : |BROYD|= 0.310D-02 |PRATT|= 0.139D-02 ANGLE= 6.2 DEGREES MSR1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9424440 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3672621 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902939 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05120032 ------- UO.scf0 -------- --------- :ITE098: 98. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55448E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96186E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6196664E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6196664E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5280511E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5280511E-02 :DEN : DENSITY INTEGRALS = -20849.91671161 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97490 -3.97490 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34030 -3.97490 -1.36540 v5,v5c,v5x -5.34030 -3.97490 -1.36540 :VZERY:v0,v0c,v0x -0.88623 0.00000 -0.88623 v5,v5c,v5x -0.88623 0.00000 -0.88623 :VZERX:v0,v0c,v0x -0.88623 0.00000 -0.88623 v5,v5c,v5x -0.88623 0.00000 -0.88623 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1660 E(BOTTOM)= -2.567 E(TOP)= -1.765 LOCAL ORBITAL :E1_0001: E( 1)= -0.2210 E(BOTTOM)= -1.066 E(TOP)= 0.624 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1316177 -0.3877562 -0.2442907 -0.2442907 -0.2442907 :EIG00006: 0.6909495 0.6909495 0.6909495 1.0268517 1.0645270 :EIG00011: 1.1535069 1.1535069 1.1535069 1.1825830 1.1825830 :EIG00016: 1.1825830 1.2320404 1.2320404 1.2320404 1.3798898 :EIG00021: 1.3798898 1.9487719 2.9335397 2.9335397 2.9335397 :EIG00026: 3.0862053 3.0862053 3.0862053 3.2802739 3.3347986 :EIG00031: 3.3347986 3.5351149 3.5351149 3.5351149 4.0630086 :EIG00036: 4.0630086 4.0630086 4.2163775 4.2163775 4.5256201 :EIG00041: 4.5256201 4.5256201 4.5498018 4.6556158 4.6556158 :EIG00046: 4.6556158 4.8390859 4.8390859 4.8390859 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1316177 -2.1316177 -0.6401696 -0.6401696 -0.3877562 -0.3877562 -0.0704678 -0.0704678 -0.0704678 -0.0704678 0.6792950 0.6792950 0.6995670 0.6995670 0.6995670 0.6995670 1.0215245 1.0215245 1.0645270 1.0645270 1.1410420 1.1410420 1.1410420 1.1410420 1.1690271 1.1690271 1.1690271 1.1690271 1.1715344 1.1715344 1.1773834 1.1773834 1.2390266 1.2390266 1.2390266 1.2390266 1.2559706 1.2559706 1.3820829 1.3820829 1.3820829 1.3820829 1.9493876 1.9493876 2.9244008 2.9244008 2.9355335 2.9355335 2.9355335 2.9355335 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15195 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.370638 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0051 5.2584 0.7868 2.3097 0.0000 0.0000 0.0000 0.2297 0.6040 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9395 -2.1063 4.9454 -0.3375 0.0232 -0.3099 0.0101 -0.2657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0656 0.6491 0.3130 0.7083 0.7636 0.8464 2.2997 1.0733 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690362 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8925 4.6245 0.1373 0.0278 0.0000 0.0000 0.0000 0.0605 0.1161 0.0000 0.0000 0.0000 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: 1.8714 -0.3740 0.1776 -0.2603 0.0373 -0.3166 0.0112 -0.3770 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: 0.0211 0.7527 4.4469 0.6883 0.1001 0.9585 0.0166 0.9586 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.339166281 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.8666243684 = 11.8357062335 sum_i Sigma_oo(i)*n(i)/2= 12.1642955852 *n/2= 13.0970670659 :EORB -0.384430481335 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.454970489 Ry :2S 001: 2S -1588.640767393 Ry :2PP001: 2P* -1531.372478555 Ry :2P 001: 2P -1249.884167531 Ry :3S 001: 3S -400.031571736 Ry :3PP001: 3P* -374.102649119 Ry :3P 001: 3P -309.241408952 Ry :3DD001: 3D* -268.373846677 Ry :3D 001: 3D -255.223966425 Ry :4S 001: 4S -100.960831684 Ry :4PP001: 4P* -89.297355810 Ry :4P 001: 4P -72.387729484 Ry :4DD001: 4D* -53.869479249 Ry :4D 001: 4D -50.761740530 Ry :5S 001: 5S -21.405173239 Ry :5PP001: 5P* -16.885590979 Ry :5P 001: 5P -12.884058938 Ry :4FF001: 4F* -26.433760254 Ry :4F 001: 4F -25.624188381 Ry :5DD001: 5D* -6.279586319 Ry :5D 001: 5D -5.684203717 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.244874984 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16764.750221 0.000000 34740273.132893 34757037.883114 :RTO002: 2 15.253217 0.000000 304.082772 319.335990 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9389792 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3673789 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6903620 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9424440 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3672621 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902939 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002380 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000902 :DIS : CHARGE DISTANCE ( 0.0002380 for atom 1 spin 1) 0.0001641 :BIG check (qbig,qrms,qtot) 0.793D-04 0.127D-03 0.164D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0008444 :DIRB : |BROYD|= 0.150D-02 |PRATT|= 0.102D-02 ANGLE= 2.4 DEGREES MSR1 MIXING SCHEME WITH 0.155 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9423967 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3672960 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6903074 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05114499 ------- UO.scf0 -------- --------- :ITE099: 99. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55448E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96186E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6195201E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6195201E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5281263E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5281263E-02 :DEN : DENSITY INTEGRALS = -20849.91862529 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97484 -3.97484 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34024 -3.97484 -1.36540 v5,v5c,v5x -5.34024 -3.97484 -1.36540 :VZERY:v0,v0c,v0x -0.88623 0.00000 -0.88623 v5,v5c,v5x -0.88623 0.00000 -0.88623 :VZERX:v0,v0c,v0x -0.88623 0.00000 -0.88623 v5,v5c,v5x -0.88623 0.00000 -0.88623 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1660 E(BOTTOM)= -2.567 E(TOP)= -1.765 LOCAL ORBITAL :E1_0001: E( 1)= -0.2210 E(BOTTOM)= -1.066 E(TOP)= 0.624 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1316013 -0.3877414 -0.2442795 -0.2442795 -0.2442795 :EIG00006: 0.6909636 0.6909636 0.6909636 1.0268570 1.0645264 :EIG00011: 1.1535056 1.1535056 1.1535056 1.1826018 1.1826018 :EIG00016: 1.1826018 1.2320670 1.2320670 1.2320670 1.3798961 :EIG00021: 1.3798961 1.9487704 2.9335446 2.9335446 2.9335446 :EIG00026: 3.0862069 3.0862069 3.0862069 3.2802744 3.3348004 :EIG00031: 3.3348004 3.5351231 3.5351231 3.5351231 4.0630123 :EIG00036: 4.0630123 4.0630123 4.2163890 4.2163890 4.5256229 :EIG00041: 4.5256229 4.5256229 4.5498055 4.6556146 4.6556146 :EIG00046: 4.6556146 4.8390858 4.8390858 4.8390858 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1316013 -2.1316013 -0.6401565 -0.6401565 -0.3877414 -0.3877414 -0.0704574 -0.0704574 -0.0704574 -0.0704574 0.6793091 0.6793091 0.6995810 0.6995810 0.6995810 0.6995810 1.0215304 1.0215304 1.0645264 1.0645264 1.1410409 1.1410409 1.1410409 1.1410409 1.1690483 1.1690483 1.1690483 1.1690483 1.1715329 1.1715329 1.1774017 1.1774017 1.2390510 1.2390510 1.2390510 1.2390510 1.2559969 1.2559969 1.3820891 1.3820891 1.3820891 1.3820891 1.9493861 1.9493861 2.9244043 2.9244043 2.9355388 2.9355388 2.9355388 2.9355388 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15184 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.372001 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0050 5.2583 0.7862 2.3118 0.0000 0.0000 0.0000 0.2296 0.6034 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9395 -2.1063 4.9454 -0.3375 0.0232 -0.3099 0.0101 -0.2657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0656 0.6493 0.3129 0.7082 0.7630 0.8461 2.3017 1.0731 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.689902 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8925 4.6242 0.1372 0.0278 0.0000 0.0000 0.0000 0.0605 0.1160 0.0000 0.0000 0.0000 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: 1.8714 -0.3739 0.1776 -0.2603 0.0373 -0.3166 0.0112 -0.3770 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: 0.0211 0.7523 4.4466 0.6883 0.1000 0.9582 0.0165 0.9584 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.339119058 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.85333046477 = 11.8305704825 sum_i Sigma_oo(i)*n(i)/2= 12.1459406883 *n/2= 13.1011067488 :EORB -0.385704476556 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.454970437 Ry :2S 001: 2S -1588.640762477 Ry :2PP001: 2P* -1531.372474913 Ry :2P 001: 2P -1249.884162683 Ry :3S 001: 3S -400.031557748 Ry :3PP001: 3P* -374.102635860 Ry :3P 001: 3P -309.241394353 Ry :3DD001: 3D* -268.373833716 Ry :3D 001: 3D -255.223953008 Ry :4S 001: 4S -100.960808845 Ry :4PP001: 4P* -89.297333096 Ry :4P 001: 4P -72.387705373 Ry :4DD001: 4D* -53.869455346 Ry :4D 001: 4D -50.761716217 Ry :5S 001: 5S -21.405141939 Ry :5PP001: 5P* -16.885559721 Ry :5P 001: 5P -12.884027870 Ry :4FF001: 4F* -26.433736160 Ry :4F 001: 4F -25.624164089 Ry :5DD001: 5D* -6.279556483 Ry :5D 001: 5D -5.684174274 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.244833825 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16764.493230 0.000000 34740273.207059 34757037.700289 :RTO002: 2 15.252766 0.000000 304.082740 319.335506 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9380762 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3687420 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6899019 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9423967 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3672960 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6903074 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015399 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002977 :DIS : CHARGE DISTANCE ( 0.0015399 for atom 1 spin 1) 0.0009188 :BIG check (qbig,qrms,qtot) 0.513D-03 0.784D-03 0.919D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0007017 :DIRB : |BROYD|= 0.933D-03 |PRATT|= 0.217D-02 ANGLE= 49.8 DEGREES MSR1 MIXING SCHEME WITH 0.178 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9423244 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3673828 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902928 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05270239 ------- UO.scf0 -------- --------- :ITE100:100. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55447E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96185E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6194677E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6194677E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5281929E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5281929E-02 :DEN : DENSITY INTEGRALS = -20849.92687231 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97478 -3.97478 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34019 -3.97478 -1.36541 v5,v5c,v5x -5.34019 -3.97478 -1.36541 :VZERY:v0,v0c,v0x -0.88622 0.00000 -0.88622 v5,v5c,v5x -0.88622 0.00000 -0.88622 :VZERX:v0,v0c,v0x -0.88622 0.00000 -0.88622 v5,v5c,v5x -0.88622 0.00000 -0.88622 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1660 E(BOTTOM)= -2.567 E(TOP)= -1.765 LOCAL ORBITAL :E1_0001: E( 1)= -0.2210 E(BOTTOM)= -1.066 E(TOP)= 0.624 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1315553 -0.3877539 -0.2442474 -0.2442474 -0.2442474 :EIG00006: 0.6909588 0.6909588 0.6909588 1.0268932 1.0645242 :EIG00011: 1.1535105 1.1535105 1.1535105 1.1826591 1.1826591 :EIG00016: 1.1826591 1.2321171 1.2321171 1.2321171 1.3799074 :EIG00021: 1.3799074 1.9487860 2.9335463 2.9335463 2.9335463 :EIG00026: 3.0862145 3.0862145 3.0862145 3.2802701 3.3348056 :EIG00031: 3.3348056 3.5351332 3.5351332 3.5351332 4.0630207 :EIG00036: 4.0630207 4.0630207 4.2163980 4.2163980 4.5256294 :EIG00041: 4.5256294 4.5256294 4.5498116 4.6556222 4.6556222 :EIG00046: 4.6556222 4.8390821 4.8390821 4.8390821 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1315553 -2.1315553 -0.6401189 -0.6401189 -0.3877539 -0.3877539 -0.0704283 -0.0704283 -0.0704283 -0.0704283 0.6793027 0.6793027 0.6995775 0.6995775 0.6995775 0.6995775 1.0215678 1.0215678 1.0645242 1.0645242 1.1410463 1.1410463 1.1410463 1.1410463 1.1691039 1.1691039 1.1691039 1.1691039 1.1715374 1.1715374 1.1774579 1.1774579 1.2391025 1.2391025 1.2391025 1.2391025 1.2560470 1.2560470 1.3821002 1.3821002 1.3821002 1.3821002 1.9494018 1.9494018 2.9244071 2.9244071 2.9355402 2.9355402 2.9355402 2.9355402 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15188 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.371762 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0050 5.2583 0.7862 2.3115 0.0000 0.0000 0.0000 0.2296 0.6035 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9395 -2.1062 4.9453 -0.3374 0.0232 -0.3099 0.0101 -0.2657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0656 0.6494 0.3130 0.7082 0.7630 0.8461 2.3014 1.0732 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690002 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8925 4.6243 0.1373 0.0278 0.0000 0.0000 0.0000 0.0605 0.1160 0.0000 0.0000 0.0000 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: 1.8714 -0.3740 0.1776 -0.2602 0.0373 -0.3166 0.0112 -0.3770 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: 0.0211 0.7523 4.4467 0.6883 0.1000 0.9582 0.0165 0.9584 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.339454527 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.85333046477 = 11.8305704825 sum_i Sigma_oo(i)*n(i)/2= 12.1459406883 *n/2= 13.1011067488 :EORB -0.385704476556 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.454867748 Ry :2S 001: 2S -1588.640656919 Ry :2PP001: 2P* -1531.372370109 Ry :2P 001: 2P -1249.884057175 Ry :3S 001: 3S -400.031448578 Ry :3PP001: 3P* -374.102526842 Ry :3P 001: 3P -309.241285274 Ry :3DD001: 3D* -268.373724775 Ry :3D 001: 3D -255.223843970 Ry :4S 001: 4S -100.960703272 Ry :4PP001: 4P* -89.297227518 Ry :4P 001: 4P -72.387600654 Ry :4DD001: 4D* -53.869350550 Ry :4D 001: 4D -50.761611660 Ry :5S 001: 5S -21.405045678 Ry :5PP001: 5P* -16.885464777 Ry :5P 001: 5P -12.883936822 Ry :4FF001: 4F* -26.433630911 Ry :4F 001: 4F -25.624058976 Ry :5DD001: 5D* -6.279470864 Ry :5D 001: 5D -5.684090461 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.244850653 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16764.356199 0.000000 34740273.157721 34757037.513920 :RTO002: 2 15.252857 0.000000 304.082737 319.335594 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9382152 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3685032 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6900015 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9423244 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3673828 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902928 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012015 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002153 :DIS : CHARGE DISTANCE ( 0.0012015 for atom 1 spin 1) 0.0007084 :BIG check (qbig,qrms,qtot) 0.401D-03 0.610D-03 0.708D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0006425 :DIRB : |BROYD|= 0.164D-02 |PRATT|= 0.185D-02 ANGLE= 28.6 DEGREES MSR1 MIXING SCHEME WITH 0.189 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9421620 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3675605 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902775 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05268472 ------- UO.scf0 -------- --------- :ITE101:101. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55447E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96182E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6194718E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6194718E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5283521E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5283521E-02 :DEN : DENSITY INTEGRALS = -20849.93993810 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97467 -3.97467 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34008 -3.97467 -1.36541 v5,v5c,v5x -5.34008 -3.97467 -1.36541 :VZERY:v0,v0c,v0x -0.88621 0.00000 -0.88621 v5,v5c,v5x -0.88621 0.00000 -0.88621 :VZERX:v0,v0c,v0x -0.88621 0.00000 -0.88621 v5,v5c,v5x -0.88621 0.00000 -0.88621 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1655 E(BOTTOM)= -2.567 E(TOP)= -1.764 LOCAL ORBITAL :E1_0001: E( 1)= -0.2200 E(BOTTOM)= -1.066 E(TOP)= 0.626 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1314700 -0.3877702 -0.2441883 -0.2441883 -0.2441883 :EIG00006: 0.6909552 0.6909552 0.6909552 1.0269646 1.0645215 :EIG00011: 1.1535198 1.1535198 1.1535198 1.1827656 1.1827656 :EIG00016: 1.1827656 1.2322076 1.2322076 1.2322076 1.3799254 :EIG00021: 1.3799254 1.9488168 2.9335512 2.9335512 2.9335512 :EIG00026: 3.0862293 3.0862293 3.0862293 3.2802620 3.3348136 :EIG00031: 3.3348136 3.5351502 3.5351502 3.5351502 4.0630345 :EIG00036: 4.0630345 4.0630345 4.2164136 4.2164136 4.5256397 :EIG00041: 4.5256397 4.5256397 4.5498212 4.6556370 4.6556370 :EIG00046: 4.6556370 4.8390760 4.8390760 4.8390760 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1314700 -2.1314700 -0.6400500 -0.6400500 -0.3877702 -0.3877702 -0.0703749 -0.0703749 -0.0703748 -0.0703748 0.6792963 0.6792963 0.6995763 0.6995763 0.6995763 0.6995763 1.0216414 1.0216414 1.0645215 1.0645215 1.1410563 1.1410563 1.1410563 1.1410563 1.1692066 1.1692066 1.1692066 1.1692066 1.1715458 1.1715458 1.1775626 1.1775626 1.2391962 1.2391962 1.2391962 1.2391962 1.2561374 1.2561374 1.3821179 1.3821179 1.3821179 1.3821179 1.9494327 1.9494327 2.9244129 2.9244129 2.9355447 2.9355447 2.9355447 2.9355447 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15193 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.371268 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0050 5.2583 0.7863 2.3109 0.0000 0.0000 0.0000 0.2296 0.6036 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9395 -2.1061 4.9452 -0.3374 0.0232 -0.3099 0.0101 -0.2657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0656 0.6493 0.3130 0.7082 0.7631 0.8462 2.3009 1.0732 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690173 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8925 4.6244 0.1373 0.0278 0.0000 0.0000 0.0000 0.0605 0.1160 0.0000 0.0000 0.0000 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: 1.8714 -0.3740 0.1776 -0.2602 0.0373 -0.3165 0.0112 -0.3769 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: 0.0211 0.7523 4.4468 0.6883 0.1000 0.9583 0.0165 0.9585 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.340119932 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.85333046477 = 11.8305704825 sum_i Sigma_oo(i)*n(i)/2= 12.1459406883 *n/2= 13.1011067488 :EORB -0.385704476556 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.454736292 Ry :2S 001: 2S -1588.640513907 Ry :2PP001: 2P* -1531.372230059 Ry :2P 001: 2P -1249.883914337 Ry :3S 001: 3S -400.031288085 Ry :3PP001: 3P* -374.102367522 Ry :3P 001: 3P -309.241124169 Ry :3DD001: 3D* -268.373565917 Ry :3D 001: 3D -255.223684377 Ry :4S 001: 4S -100.960537233 Ry :4PP001: 4P* -89.297061621 Ry :4P 001: 4P -72.387434152 Ry :4DD001: 4D* -53.869184135 Ry :4D 001: 4D -50.761445027 Ry :5S 001: 5S -21.404878480 Ry :5PP001: 5P* -16.885299104 Ry :5P 001: 5P -12.883775772 Ry :4FF001: 4F* -26.433463380 Ry :4F 001: 4F -25.623891372 Ry :5DD001: 5D* -6.279318131 Ry :5D 001: 5D -5.683940118 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.244855863 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16764.180931 0.000000 34740273.204513 34757037.385444 :RTO002: 2 15.252929 0.000000 304.082714 319.335643 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9385379 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3680086 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6901732 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9421620 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3675605 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902775 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004904 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000805 :DIS : CHARGE DISTANCE ( 0.0004904 for atom 1 spin 1) 0.0002855 :BIG check (qbig,qrms,qtot) 0.163D-03 0.248D-03 0.285D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0005765 :DIRB : |BROYD|= 0.125D-02 |PRATT|= 0.992D-03 ANGLE= 31.0 DEGREES MSR1 MIXING SCHEME WITH 0.194 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9421171 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3676014 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902814 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05265382 ------- UO.scf0 -------- --------- :ITE102:102. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55446E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96181E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6195891E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6195891E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5284181E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5284181E-02 :DEN : DENSITY INTEGRALS = -20849.93923109 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97467 -3.97467 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34007 -3.97467 -1.36540 v5,v5c,v5x -5.34007 -3.97467 -1.36540 :VZERY:v0,v0c,v0x -0.88621 0.00000 -0.88621 v5,v5c,v5x -0.88621 0.00000 -0.88621 :VZERX:v0,v0c,v0x -0.88621 0.00000 -0.88621 v5,v5c,v5x -0.88621 0.00000 -0.88621 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1655 E(BOTTOM)= -2.567 E(TOP)= -1.764 LOCAL ORBITAL :E1_0001: E( 1)= -0.2200 E(BOTTOM)= -1.066 E(TOP)= 0.626 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1314590 -0.3877716 -0.2441810 -0.2441810 -0.2441810 :EIG00006: 0.6909550 0.6909550 0.6909550 1.0269793 1.0645219 :EIG00011: 1.1535215 1.1535215 1.1535215 1.1827796 1.1827796 :EIG00016: 1.1827796 1.2322143 1.2322143 1.2322143 1.3799244 :EIG00021: 1.3799244 1.9488236 2.9335515 2.9335515 2.9335515 :EIG00026: 3.0862316 3.0862316 3.0862316 3.2802601 3.3348132 :EIG00031: 3.3348132 3.5351518 3.5351518 3.5351518 4.0630337 :EIG00036: 4.0630337 4.0630337 4.2164123 4.2164123 4.5256390 :EIG00041: 4.5256390 4.5256390 4.5498221 4.6556401 4.6556401 :EIG00046: 4.6556401 4.8390756 4.8390756 4.8390756 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1314590 -2.1314590 -0.6400411 -0.6400411 -0.3877716 -0.3877716 -0.0703684 -0.0703684 -0.0703684 -0.0703684 0.6792956 0.6792956 0.6995764 0.6995764 0.6995764 0.6995764 1.0216562 1.0216562 1.0645219 1.0645219 1.1410582 1.1410582 1.1410582 1.1410582 1.1692186 1.1692186 1.1692186 1.1692186 1.1715474 1.1715474 1.1775765 1.1775765 1.2392047 1.2392047 1.2392047 1.2392047 1.2561442 1.2561442 1.3821169 1.3821169 1.3821169 1.3821169 1.9494396 1.9494396 2.9244135 2.9244135 2.9355450 2.9355450 2.9355450 2.9355450 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15198 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.370520 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0050 5.2583 0.7869 2.3097 0.0000 0.0000 0.0000 0.2296 0.6042 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9395 -2.1061 4.9452 -0.3374 0.0232 -0.3099 0.0101 -0.2657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0656 0.6493 0.3130 0.7082 0.7637 0.8463 2.2996 1.0729 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690200 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8925 4.6244 0.1373 0.0278 0.0000 0.0000 0.0000 0.0605 0.1161 0.0000 0.0000 0.0000 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: 1.8714 -0.3740 0.1776 -0.2602 0.0373 -0.3165 0.0112 -0.3769 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: 0.0211 0.7519 4.4468 0.6883 0.1000 0.9583 0.0166 0.9583 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.339730764 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.84358668094 = 11.8253732349 sum_i Sigma_oo(i)*n(i)/2= 12.130244865 *n/2= 13.0576785538 :EORB -0.383228717782 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.454778437 Ry :2S 001: 2S -1588.640548363 Ry :2PP001: 2P* -1531.372266451 Ry :2P 001: 2P -1249.883948898 Ry :3S 001: 3S -400.031309835 Ry :3PP001: 3P* -374.102390271 Ry :3P 001: 3P -309.241145133 Ry :3DD001: 3D* -268.373589021 Ry :3D 001: 3D -255.223706861 Ry :4S 001: 4S -100.960547273 Ry :4PP001: 4P* -89.297071812 Ry :4P 001: 4P -72.387442222 Ry :4DD001: 4D* -53.869192405 Ry :4D 001: 4D -50.761452641 Ry :5S 001: 5S -21.404869880 Ry :5PP001: 5P* -16.885289713 Ry :5P 001: 5P -12.883764171 Ry :4FF001: 4F* -26.433471133 Ry :4F 001: 4F -25.623898811 Ry :5DD001: 5D* -6.279305255 Ry :5D 001: 5D -5.683926892 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.244846486 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16764.163843 0.000000 34740273.347116 34757037.510959 :RTO002: 2 15.252703 0.000000 304.082705 319.335408 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9392588 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3672605 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902003 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9421171 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3676014 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902814 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005171 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000772 :DIS : CHARGE DISTANCE ( 0.0005171 for atom 1 spin 1) 0.0002972 :BIG check (qbig,qrms,qtot) 0.172D-03 0.261D-03 0.297D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0017644 :DIRB : |BROYD|= 0.555D-04 |PRATT|= 0.245D-02 ANGLE= 139.8 DEGREES :Pratt iteration over-ride, DMIX 1.000000000000000E-002 MSR1 MIXING SCHEME WITH 0.010 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9421214 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3675980 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902806 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05065016 ------- UO.scf0 -------- --------- :ITE103:103. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55446E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96181E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6195999E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6195999E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5284166E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5284166E-02 :DEN : DENSITY INTEGRALS = -20849.93871016 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97467 -3.97467 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34007 -3.97467 -1.36540 v5,v5c,v5x -5.34007 -3.97467 -1.36540 :VZERY:v0,v0c,v0x -0.88621 0.00000 -0.88621 v5,v5c,v5x -0.88621 0.00000 -0.88621 :VZERX:v0,v0c,v0x -0.88621 0.00000 -0.88621 v5,v5c,v5x -0.88621 0.00000 -0.88621 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1655 E(BOTTOM)= -2.567 E(TOP)= -1.764 LOCAL ORBITAL :E1_0001: E( 1)= -0.2200 E(BOTTOM)= -1.066 E(TOP)= 0.626 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1314612 -0.3877722 -0.2441825 -0.2441825 -0.2441825 :EIG00006: 0.6909542 0.6909542 0.6909542 1.0269781 1.0645220 :EIG00011: 1.1535215 1.1535215 1.1535215 1.1827769 1.1827769 :EIG00016: 1.1827769 1.2322113 1.2322113 1.2322113 1.3799237 :EIG00021: 1.3799237 1.9488233 2.9335511 2.9335511 2.9335511 :EIG00026: 3.0862312 3.0862312 3.0862312 3.2802602 3.3348130 :EIG00031: 3.3348130 3.5351510 3.5351510 3.5351510 4.0630332 :EIG00036: 4.0630332 4.0630332 4.2164112 4.2164112 4.5256386 :EIG00041: 4.5256386 4.5256386 4.5498217 4.6556400 4.6556400 :EIG00046: 4.6556400 4.8390756 4.8390756 4.8390756 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1314612 -2.1314612 -0.6400428 -0.6400428 -0.3877722 -0.3877722 -0.0703698 -0.0703698 -0.0703698 -0.0703698 0.6792948 0.6792948 0.6995756 0.6995756 0.6995756 0.6995756 1.0216549 1.0216549 1.0645220 1.0645220 1.1410581 1.1410581 1.1410581 1.1410581 1.1692158 1.1692158 1.1692158 1.1692158 1.1715474 1.1715474 1.1775739 1.1775739 1.2392018 1.2392018 1.2392018 1.2392018 1.2561412 1.2561412 1.3821162 1.3821162 1.3821162 1.3821162 1.9494392 1.9494392 2.9244132 2.9244132 2.9355446 2.9355446 2.9355446 2.9355446 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15197 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.370526 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0050 5.2583 0.7868 2.3097 0.0000 0.0000 0.0000 0.2296 0.6042 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9395 -2.1061 4.9452 -0.3374 0.0232 -0.3099 0.0101 -0.2657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0656 0.6492 0.3130 0.7082 0.7636 0.8463 2.2996 1.0729 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690194 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8925 4.6244 0.1373 0.0278 0.0000 0.0000 0.0000 0.0605 0.1161 0.0000 0.0000 0.0000 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: 1.8714 -0.3740 0.1776 -0.2602 0.0373 -0.3165 0.0112 -0.3769 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: 0.0211 0.7519 4.4468 0.6883 0.1000 0.9583 0.0166 0.9583 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.339695424 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.84358668094 = 11.8253732349 sum_i Sigma_oo(i)*n(i)/2= 12.130244865 *n/2= 13.0576785538 :EORB -0.383228717782 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.454785917 Ry :2S 001: 2S -1588.640555772 Ry :2PP001: 2P* -1531.372273875 Ry :2P 001: 2P -1249.883956307 Ry :3S 001: 3S -400.031317042 Ry :3PP001: 3P* -374.102397503 Ry :3P 001: 3P -309.241152304 Ry :3DD001: 3D* -268.373596261 Ry :3D 001: 3D -255.223714085 Ry :4S 001: 4S -100.960553797 Ry :4PP001: 4P* -89.297078342 Ry :4P 001: 4P -72.387448619 Ry :4DD001: 4D* -53.869198816 Ry :4D 001: 4D -50.761459013 Ry :5S 001: 5S -21.404875198 Ry :5PP001: 5P* -16.885294925 Ry :5P 001: 5P -12.883769075 Ry :4FF001: 4F* -26.433477562 Ry :4F 001: 4F -25.623905219 Ry :5DD001: 5D* -6.279309771 Ry :5D 001: 5D -5.683931300 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.244848078 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16764.162424 0.000000 34740273.355073 34757037.517497 :RTO002: 2 15.252702 0.000000 304.082707 319.335409 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9392588 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3672668 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6901940 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9421214 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3675980 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902806 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005056 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000815 :DIS : CHARGE DISTANCE ( 0.0005056 for atom 1 spin 1) 0.0002936 :BIG check (qbig,qrms,qtot) 0.169D-03 0.256D-03 0.294D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0017386 :DIRB : |BROYD|= 0.713D-02 |PRATT|= 0.245D-03 ANGLE= 0.4 DEGREES MSR1 MIXING SCHEME WITH 0.020 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9423653 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3674082 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902264 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05066248 ------- UO.scf0 -------- --------- :ITE104:104. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55449E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96181E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6202287E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6202287E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5283420E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5283420E-02 :DEN : DENSITY INTEGRALS = -20849.90958651 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97498 -3.97498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34034 -3.97498 -1.36536 v5,v5c,v5x -5.34034 -3.97498 -1.36536 :VZERY:v0,v0c,v0x -0.88622 0.00000 -0.88622 v5,v5c,v5x -0.88622 0.00000 -0.88622 :VZERX:v0,v0c,v0x -0.88622 0.00000 -0.88622 v5,v5c,v5x -0.88622 0.00000 -0.88622 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1660 E(BOTTOM)= -2.567 E(TOP)= -1.765 LOCAL ORBITAL :E1_0001: E( 1)= -0.2210 E(BOTTOM)= -1.066 E(TOP)= 0.624 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1315826 -0.3878136 -0.2442655 -0.2442655 -0.2442655 :EIG00006: 0.6909056 0.6909056 0.6909056 1.0269109 1.0645268 :EIG00011: 1.1535195 1.1535195 1.1535195 1.1826264 1.1826264 :EIG00016: 1.1826264 1.2320383 1.2320383 1.2320383 1.3798828 :EIG00021: 1.3798828 1.9488069 2.9335265 2.9335265 2.9335265 :EIG00026: 3.0862123 3.0862123 3.0862123 3.2802650 3.3347992 :EIG00031: 3.3347992 3.5351064 3.5351064 3.5351064 4.0630003 :EIG00036: 4.0630003 4.0630003 4.2163525 4.2163525 4.5256190 :EIG00041: 4.5256190 4.5256190 4.5497989 4.6556363 4.6556363 :EIG00046: 4.6556363 4.8390795 4.8390795 4.8390795 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1315826 -2.1315826 -0.6401393 -0.6401393 -0.3878136 -0.3878136 -0.0704460 -0.0704460 -0.0704459 -0.0704459 0.6792480 0.6792480 0.6995257 0.6995257 0.6995257 0.6995257 1.0215834 1.0215834 1.0645268 1.0645268 1.1410548 1.1410548 1.1410548 1.1410548 1.1690578 1.1690578 1.1690578 1.1690578 1.1715463 1.1715463 1.1774270 1.1774270 1.2390362 1.2390362 1.2390362 1.2390362 1.2559699 1.2559699 1.3820760 1.3820760 1.3820760 1.3820760 1.9494227 1.9494227 2.9243928 2.9243928 2.9355186 2.9355186 2.9355186 2.9355186 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15244 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.368885 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0051 5.2584 0.7878 2.3070 0.0000 0.0000 0.0000 0.2297 0.6052 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9395 -2.1063 4.9453 -0.3375 0.0232 -0.3099 0.0101 -0.2658 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0656 0.6492 0.3130 0.7082 0.7646 0.8463 2.2969 1.0729 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690749 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8925 4.6248 0.1374 0.0278 0.0000 0.0000 0.0000 0.0605 0.1162 0.0000 0.0000 0.0000 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: 1.8714 -0.3740 0.1776 -0.2602 0.0373 -0.3166 0.0112 -0.3770 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: 0.0211 0.7519 4.4472 0.6884 0.1002 0.9582 0.0166 0.9583 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.338285819 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.85033075565 = 11.8285819921 sum_i Sigma_oo(i)*n(i)/2= 12.1405948306 *n/2= 13.0704594225 :EORB -0.383672413994 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.455201840 Ry :2S 001: 2S -1588.640968043 Ry :2PP001: 2P* -1531.372686935 Ry :2P 001: 2P -1249.884368577 Ry :3S 001: 3S -400.031718482 Ry :3PP001: 3P* -374.102800331 Ry :3P 001: 3P -309.241551795 Ry :3DD001: 3D* -268.373999498 Ry :3D 001: 3D -255.224116473 Ry :4S 001: 4S -100.960917825 Ry :4PP001: 4P* -89.297442705 Ry :4P 001: 4P -72.387805632 Ry :4DD001: 4D* -53.869556595 Ry :4D 001: 4D -50.761814641 Ry :5S 001: 5S -21.405172351 Ry :5PP001: 5P* -16.885586169 Ry :5P 001: 5P -12.884043052 Ry :4FF001: 4F* -26.433836290 Ry :4F 001: 4F -25.624262840 Ry :5DD001: 5D* -6.279562398 Ry :5D 001: 5D -5.684177539 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.244952903 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16764.785774 0.000000 34740273.794023 34757038.579796 :RTO002: 2 15.253233 0.000000 304.082774 319.336007 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9403445 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3656265 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6907491 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9423653 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3674082 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902264 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019175 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003944 :DIS : CHARGE DISTANCE ( 0.0019175 for atom 1 spin 1) 0.0011559 :BIG check (qbig,qrms,qtot) 0.639D-03 0.979D-03 0.116D-02 :REDuction and QMX before broyd: 1.0000 1.0000 0.1988 :PLANE: INTERSTITAL DISTANCE 0.0008785 :DIRB : |BROYD|= 0.173D-02 |PRATT|= 0.607D-03 ANGLE= 75.5 DEGREES MSR1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9424421 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3673362 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902216 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05119084 ------- UO.scf0 -------- --------- :ITE105:105. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55449E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96182E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6203713E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6203713E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5283143E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5283143E-02 :DEN : DENSITY INTEGRALS = -20849.90005221 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97506 -3.97506 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34041 -3.97506 -1.36535 v5,v5c,v5x -5.34041 -3.97506 -1.36535 :VZERY:v0,v0c,v0x -0.88623 0.00000 -0.88623 v5,v5c,v5x -0.88623 0.00000 -0.88623 :VZERX:v0,v0c,v0x -0.88623 0.00000 -0.88623 v5,v5c,v5x -0.88623 0.00000 -0.88623 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1660 E(BOTTOM)= -2.567 E(TOP)= -1.765 LOCAL ORBITAL :E1_0001: E( 1)= -0.2210 E(BOTTOM)= -1.066 E(TOP)= 0.624 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1316257 -0.3878156 -0.2442952 -0.2442952 -0.2442952 :EIG00006: 0.6908988 0.6908988 0.6908988 1.0268824 1.0645288 :EIG00011: 1.1535170 1.1535170 1.1535170 1.1825726 1.1825726 :EIG00016: 1.1825726 1.2319834 1.2319834 1.2319834 1.3798700 :EIG00021: 1.3798700 1.9487971 2.9335211 2.9335211 2.9335211 :EIG00026: 3.0862053 3.0862053 3.0862053 3.2802680 3.3347943 :EIG00031: 3.3347943 3.5350931 3.5350931 3.5350931 4.0629900 :EIG00036: 4.0629900 4.0629900 4.2163374 4.2163374 4.5256125 :EIG00041: 4.5256125 4.5256125 4.5497916 4.6556324 4.6556324 :EIG00046: 4.6556324 4.8390819 4.8390819 4.8390819 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1316257 -2.1316257 -0.6401741 -0.6401741 -0.3878156 -0.3878156 -0.0704731 -0.0704731 -0.0704731 -0.0704731 0.6792423 0.6792423 0.6995181 0.6995181 0.6995181 0.6995181 1.0215536 1.0215536 1.0645288 1.0645288 1.1410519 1.1410519 1.1410519 1.1410519 1.1690034 1.1690034 1.1690034 1.1690034 1.1715442 1.1715442 1.1773745 1.1773745 1.2389821 1.2389821 1.2389821 1.2389821 1.2559153 1.2559153 1.3820635 1.3820635 1.3820635 1.3820635 1.9494128 1.9494128 2.9243877 2.9243877 2.9355132 2.9355132 2.9355132 2.9355132 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.369084 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0051 5.2584 0.7877 2.3072 0.0000 0.0000 0.0000 0.2297 0.6051 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9395 -2.1063 4.9454 -0.3375 0.0232 -0.3099 0.0101 -0.2658 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0656 0.6493 0.3130 0.7082 0.7645 0.8463 2.2971 1.0729 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690695 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8925 4.6248 0.1374 0.0278 0.0000 0.0000 0.0000 0.0605 0.1162 0.0000 0.0000 0.0000 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: 1.8714 -0.3740 0.1776 -0.2603 0.0373 -0.3166 0.0112 -0.3770 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: 0.0211 0.7518 4.4472 0.6884 0.1002 0.9581 0.0166 0.9582 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.337881487 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.85033075565 = 11.8285819921 sum_i Sigma_oo(i)*n(i)/2= 12.1405948306 *n/2= 13.0704594225 :EORB -0.383672413994 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.455336027 Ry :2S 001: 2S -1588.641101836 Ry :2PP001: 2P* -1531.372820790 Ry :2P 001: 2P -1249.884502359 Ry :3S 001: 3S -400.031849969 Ry :3PP001: 3P* -374.102932174 Ry :3P 001: 3P -309.241682721 Ry :3DD001: 3D* -268.374131444 Ry :3D 001: 3D -255.224248201 Ry :4S 001: 4S -100.961038225 Ry :4PP001: 4P* -89.297563200 Ry :4P 001: 4P -72.387923936 Ry :4DD001: 4D* -53.869675130 Ry :4D 001: 4D -50.761932539 Ry :5S 001: 5S -21.405272796 Ry :5PP001: 5P* -16.885684769 Ry :5P 001: 5P -12.884136250 Ry :4FF001: 4F* -26.433955188 Ry :4F 001: 4F -25.624381407 Ry :5DD001: 5D* -6.279648767 Ry :5D 001: 5D -5.684261861 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.244962392 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16764.916155 0.000000 34740273.922938 34757038.839093 :RTO002: 2 15.253212 0.000000 304.082784 319.335996 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9401997 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3658253 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6906952 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9424421 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3673362 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902216 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016193 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003611 :DIS : CHARGE DISTANCE ( 0.0016193 for atom 1 spin 1) 0.0009902 :BIG check (qbig,qrms,qtot) 0.540D-03 0.830D-03 0.990D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0007307 :DIRB : |BROYD|= 0.979D-03 |PRATT|= 0.106D-02 ANGLE= 11.8 DEGREES MSR1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9425199 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3672260 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902541 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05120791 ------- UO.scf0 -------- --------- :ITE106:106. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55450E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96183E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6203428E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6203428E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5282674E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5282674E-02 :DEN : DENSITY INTEGRALS = -20849.89140196 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97511 -3.97511 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34046 -3.97511 -1.36535 v5,v5c,v5x -5.34046 -3.97511 -1.36535 :VZERY:v0,v0c,v0x -0.88623 0.00000 -0.88623 v5,v5c,v5x -0.88623 0.00000 -0.88623 :VZERX:v0,v0c,v0x -0.88623 0.00000 -0.88623 v5,v5c,v5x -0.88623 0.00000 -0.88623 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1660 E(BOTTOM)= -2.567 E(TOP)= -1.765 LOCAL ORBITAL :E1_0001: E( 1)= -0.2210 E(BOTTOM)= -1.066 E(TOP)= 0.624 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1316808 -0.3877825 -0.2443337 -0.2443337 -0.2443337 :EIG00006: 0.6909197 0.6909197 0.6909197 1.0268345 1.0645332 :EIG00011: 1.1535093 1.1535093 1.1535093 1.1825042 1.1825042 :EIG00016: 1.1825042 1.2319310 1.2319310 1.2319310 1.3798585 :EIG00021: 1.3798585 1.9487751 2.9335248 2.9335248 2.9335248 :EIG00026: 3.0861965 3.0861965 3.0861965 3.2802764 3.3347881 :EIG00031: 3.3347881 3.5350863 3.5350863 3.5350863 4.0629817 :EIG00036: 4.0629817 4.0629817 4.2163342 4.2163342 4.5256050 :EIG00041: 4.5256050 4.5256050 4.5497872 4.6556212 4.6556212 :EIG00046: 4.6556212 4.8390882 4.8390882 4.8390882 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1316808 -2.1316808 -0.6402194 -0.6402194 -0.3877825 -0.3877825 -0.0705078 -0.0705078 -0.0705078 -0.0705078 0.6792655 0.6792655 0.6995369 0.6995369 0.6995369 0.6995369 1.0215044 1.0215044 1.0645332 1.0645332 1.1410437 1.1410437 1.1410437 1.1410437 1.1689392 1.1689392 1.1689392 1.1689392 1.1715370 1.1715370 1.1773072 1.1773072 1.2389262 1.2389262 1.2389262 1.2389262 1.2558625 1.2558625 1.3820522 1.3820522 1.3820522 1.3820522 1.9493908 1.9493908 2.9243886 2.9243886 2.9355177 2.9355177 2.9355177 2.9355177 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15236 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.369426 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0051 5.2584 0.7877 2.3075 0.0000 0.0000 0.0000 0.2297 0.6051 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9395 -2.1064 4.9454 -0.3375 0.0232 -0.3099 0.0101 -0.2658 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0656 0.6492 0.3130 0.7082 0.7645 0.8462 2.2975 1.0728 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690512 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8925 4.6246 0.1374 0.0278 0.0000 0.0000 0.0000 0.0605 0.1162 0.0000 0.0000 0.0000 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: 1.8714 -0.3740 0.1776 -0.2603 0.0373 -0.3166 0.0112 -0.3771 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: 0.0211 0.7518 4.4470 0.6884 0.1001 0.9581 0.0166 0.9582 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.337600485 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.85033075565 = 11.8285819921 sum_i Sigma_oo(i)*n(i)/2= 12.1405948306 *n/2= 13.0704594225 :EORB -0.383672413994 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.455436913 Ry :2S 001: 2S -1588.641207810 Ry :2PP001: 2P* -1531.372925451 Ry :2P 001: 2P -1249.884608254 Ry :3S 001: 3S -400.031963304 Ry :3PP001: 3P* -374.103045058 Ry :3P 001: 3P -309.241796211 Ry :3DD001: 3D* -268.374244142 Ry :3D 001: 3D -255.224361181 Ry :4S 001: 4S -100.961151555 Ry :4PP001: 4P* -89.297676486 Ry :4P 001: 4P -72.388036964 Ry :4DD001: 4D* -53.869788165 Ry :4D 001: 4D -50.762045515 Ry :5S 001: 5S -21.405381341 Ry :5PP001: 5P* -16.885792117 Ry :5P 001: 5P -12.884240023 Ry :4FF001: 4F* -26.434068788 Ry :4F 001: 4F -25.624494959 Ry :5DD001: 5D* -6.279746923 Ry :5D 001: 5D -5.684358336 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.244895700 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16765.097729 0.000000 34740273.935352 34757039.033081 :RTO002: 2 15.253006 0.000000 304.082755 319.335761 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9400416 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3661672 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6905116 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9425199 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3672260 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902541 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011785 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001923 :DIS : CHARGE DISTANCE ( 0.0011785 for atom 1 spin 1) 0.0006854 :BIG check (qbig,qrms,qtot) 0.393D-03 0.597D-03 0.685D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0006063 :DIRB : |BROYD|= 0.323D-02 |PRATT|= 0.138D-02 ANGLE= 38.6 DEGREES MSR1 MIXING SCHEME WITH 0.140 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9426468 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3670467 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6903065 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05123068 ------- UO.scf0 -------- --------- :ITE107:107. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55450E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96187E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6200393E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6200393E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5281559E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5281559E-02 :DEN : DENSITY INTEGRALS = -20849.88390785 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97514 -3.97514 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34050 -3.97514 -1.36536 v5,v5c,v5x -5.34050 -3.97514 -1.36536 :VZERY:v0,v0c,v0x -0.88624 0.00000 -0.88624 v5,v5c,v5x -0.88624 0.00000 -0.88624 :VZERX:v0,v0c,v0x -0.88624 0.00000 -0.88624 v5,v5c,v5x -0.88624 0.00000 -0.88624 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1660 E(BOTTOM)= -2.567 E(TOP)= -1.765 LOCAL ORBITAL :E1_0001: E( 1)= -0.2210 E(BOTTOM)= -1.066 E(TOP)= 0.624 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1317568 -0.3877254 -0.2443866 -0.2443866 -0.2443866 :EIG00006: 0.6909582 0.6909582 0.6909582 1.0267557 1.0645385 :EIG00011: 1.1534961 1.1534961 1.1534961 1.1824096 1.1824096 :EIG00016: 1.1824096 1.2318719 1.2318719 1.2318719 1.3798492 :EIG00021: 1.3798492 1.9487369 2.9335335 2.9335335 2.9335335 :EIG00026: 3.0861833 3.0861833 3.0861833 3.2802909 3.3347817 :EIG00031: 3.3347817 3.5350814 3.5350814 3.5350814 4.0629750 :EIG00036: 4.0629750 4.0629750 4.2163406 4.2163406 4.5255978 :EIG00041: 4.5255978 4.5255978 4.5497832 4.6556017 4.6556017 :EIG00046: 4.6556017 4.8390974 4.8390974 4.8390974 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1317568 -2.1317568 -0.6402821 -0.6402821 -0.3877254 -0.3877254 -0.0705552 -0.0705552 -0.0705551 -0.0705551 0.6793079 0.6793079 0.6995721 0.6995721 0.6995721 0.6995721 1.0214242 1.0214242 1.0645385 1.0645385 1.1410298 1.1410298 1.1410298 1.1410298 1.1688542 1.1688542 1.1688542 1.1688542 1.1715247 1.1715247 1.1772137 1.1772137 1.2388585 1.2388585 1.2388585 1.2388585 1.2558024 1.2558024 1.3820430 1.3820430 1.3820430 1.3820430 1.9493525 1.9493525 2.9243923 2.9243923 2.9355278 2.9355278 2.9355278 2.9355278 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.369873 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0051 5.2585 0.7876 2.3080 0.0000 0.0000 0.0000 0.2297 0.6049 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9395 -2.1064 4.9455 -0.3376 0.0232 -0.3099 0.0101 -0.2657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0656 0.6492 0.3130 0.7083 0.7644 0.8462 2.2979 1.0727 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690235 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8925 4.6244 0.1374 0.0278 0.0000 0.0000 0.0000 0.0605 0.1162 0.0000 0.0000 0.0000 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: 1.8714 -0.3739 0.1775 -0.2604 0.0373 -0.3167 0.0112 -0.3771 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: 0.0211 0.7519 4.4468 0.6884 0.1001 0.9581 0.0166 0.9581 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.337282750 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.85033075565 = 11.8285819921 sum_i Sigma_oo(i)*n(i)/2= 12.1405948306 *n/2= 13.0704594225 :EORB -0.383672413994 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.455470018 Ry :2S 001: 2S -1588.641258122 Ry :2PP001: 2P* -1531.372971395 Ry :2P 001: 2P -1249.884658329 Ry :3S 001: 3S -400.032041978 Ry :3PP001: 3P* -374.103121569 Ry :3P 001: 3P -309.241876492 Ry :3DD001: 3D* -268.374319844 Ry :3D 001: 3D -255.224438230 Ry :4S 001: 4S -100.961252314 Ry :4PP001: 4P* -89.297776917 Ry :4P 001: 4P -72.388140988 Ry :4DD001: 4D* -53.869891759 Ry :4D 001: 4D -50.762150213 Ry :5S 001: 5S -21.405507940 Ry :5PP001: 5P* -16.885918726 Ry :5P 001: 5P -12.884366431 Ry :4FF001: 4F* -26.434173526 Ry :4F 001: 4F -25.624600212 Ry :5DD001: 5D* -6.279869668 Ry :5D 001: 5D -5.684479870 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.244794106 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16765.347049 0.000000 34740273.709352 34757039.056401 :RTO002: 2 15.252724 0.000000 304.082716 319.335440 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9398702 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3666150 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902353 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9426468 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3670467 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6903065 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005663 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001331 :DIS : CHARGE DISTANCE ( 0.0005663 for atom 1 spin 1) 0.0003497 :BIG check (qbig,qrms,qtot) 0.189D-03 0.291D-03 0.350D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0004994 :DIRB : |BROYD|= 0.174D-02 |PRATT|= 0.807D-03 ANGLE= 22.6 DEGREES MSR1 MIXING SCHEME WITH 0.170 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9427939 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3669155 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902906 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05127046 ------- UO.scf0 -------- --------- :ITE108:108. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55451E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96189E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6199239E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6199239E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5280544E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5280544E-02 :DEN : DENSITY INTEGRALS = -20849.87589750 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97522 -3.97522 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34058 -3.97522 -1.36536 v5,v5c,v5x -5.34058 -3.97522 -1.36536 :VZERY:v0,v0c,v0x -0.88625 0.00000 -0.88625 v5,v5c,v5x -0.88625 0.00000 -0.88625 :VZERX:v0,v0c,v0x -0.88625 0.00000 -0.88625 v5,v5c,v5x -0.88625 0.00000 -0.88625 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1660 E(BOTTOM)= -2.567 E(TOP)= -1.765 LOCAL ORBITAL :E1_0001: E( 1)= -0.2210 E(BOTTOM)= -1.066 E(TOP)= 0.624 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1318149 -0.3877285 -0.2444260 -0.2444260 -0.2444260 :EIG00006: 0.6909494 0.6909494 0.6909494 1.0267028 1.0645391 :EIG00011: 1.1534907 1.1534907 1.1534907 1.1823364 1.1823364 :EIG00016: 1.1823364 1.2318092 1.2318092 1.2318092 1.3798399 :EIG00021: 1.3798399 1.9487158 2.9335265 2.9335265 2.9335265 :EIG00026: 3.0861723 3.0861723 3.0861723 3.2802972 3.3347784 :EIG00031: 3.3347784 3.5350653 3.5350653 3.5350653 4.0629663 :EIG00036: 4.0629663 4.0629663 4.2163291 4.2163291 4.5255933 :EIG00041: 4.5255933 4.5255933 4.5497741 4.6555933 4.6555933 :EIG00046: 4.6555933 4.8390999 4.8390999 4.8390999 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1318149 -2.1318149 -0.6403290 -0.6403290 -0.3877285 -0.3877285 -0.0705908 -0.0705908 -0.0705908 -0.0705908 0.6793008 0.6793008 0.6995619 0.6995619 0.6995619 0.6995619 1.0213699 1.0213699 1.0645391 1.0645391 1.1410239 1.1410239 1.1410239 1.1410239 1.1687833 1.1687833 1.1687833 1.1687833 1.1715199 1.1715199 1.1771416 1.1771416 1.2387937 1.2387937 1.2387937 1.2387937 1.2557400 1.2557400 1.3820339 1.3820339 1.3820339 1.3820339 1.9493313 1.9493313 2.9243855 2.9243855 2.9355208 2.9355208 2.9355208 2.9355208 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15207 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.370607 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0051 5.2585 0.7874 2.3090 0.0000 0.0000 0.0000 0.2297 0.6047 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9395 -2.1065 4.9456 -0.3376 0.0232 -0.3099 0.0101 -0.2658 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0656 0.6495 0.3129 0.7082 0.7642 0.8462 2.2989 1.0732 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690390 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8925 4.6246 0.1373 0.0278 0.0000 0.0000 0.0000 0.0605 0.1161 0.0000 0.0000 0.0000 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: 1.8714 -0.3739 0.1775 -0.2604 0.0373 -0.3167 0.0112 -0.3771 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: 0.0211 0.7524 4.4471 0.6884 0.1000 0.9580 0.0166 0.9582 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.338083077 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.86175928044 = 11.8348291313 sum_i Sigma_oo(i)*n(i)/2= 12.1543531738 *n/2= 13.0789025547 :EORB -0.383452991667 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.455529759 Ry :2S 001: 2S -1588.641329753 Ry :2PP001: 2P* -1531.373039996 Ry :2P 001: 2P -1249.884729786 Ry :3S 001: 3S -400.032132044 Ry :3PP001: 3P* -374.103210334 Ry :3P 001: 3P -309.241967351 Ry :3DD001: 3D* -268.374408115 Ry :3D 001: 3D -255.224527313 Ry :4S 001: 4S -100.961351633 Ry :4PP001: 4P* -89.297876070 Ry :4P 001: 4P -72.388241574 Ry :4DD001: 4D* -53.869992207 Ry :4D 001: 4D -50.762251132 Ry :5S 001: 5S -21.405618008 Ry :5PP001: 5P* -16.886028250 Ry :5P 001: 5P -12.884474201 Ry :4FF001: 4F* -26.434275066 Ry :4F 001: 4F -25.624701957 Ry :5DD001: 5D* -6.279972813 Ry :5D 001: 5D -5.684581574 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.244830424 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16765.465815 0.000000 34740273.602082 34757039.067897 :RTO002: 2 15.252998 0.000000 304.082750 319.335748 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9389821 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3673485 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6903902 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9427939 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3669155 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902906 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005595 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001515 :DIS : CHARGE DISTANCE ( 0.0005595 for atom 1 spin 1) 0.0003555 :BIG check (qbig,qrms,qtot) 0.187D-03 0.290D-03 0.356D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0005796 :DIRB : |BROYD|= 0.136D-02 |PRATT|= 0.114D-02 ANGLE= 24.8 DEGREES MSR1 MIXING SCHEME WITH 0.185 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9427045 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3669940 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6903016 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04973031 ------- UO.scf0 -------- --------- :ITE109:109. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55450E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96189E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6198292E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6198292E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5281108E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5281108E-02 :DEN : DENSITY INTEGRALS = -20849.88561365 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97514 -3.97514 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34051 -3.97514 -1.36537 v5,v5c,v5x -5.34051 -3.97514 -1.36537 :VZERY:v0,v0c,v0x -0.88624 0.00000 -0.88624 v5,v5c,v5x -0.88624 0.00000 -0.88624 :VZERX:v0,v0c,v0x -0.88624 0.00000 -0.88624 v5,v5c,v5x -0.88624 0.00000 -0.88624 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1660 E(BOTTOM)= -2.567 E(TOP)= -1.765 LOCAL ORBITAL :E1_0001: E( 1)= -0.2210 E(BOTTOM)= -1.066 E(TOP)= 0.624 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1317697 -0.3877224 -0.2443950 -0.2443950 -0.2443950 :EIG00006: 0.6909596 0.6909596 0.6909596 1.0267351 1.0645384 :EIG00011: 1.1534938 1.1534938 1.1534938 1.1823936 1.1823936 :EIG00016: 1.1823936 1.2318660 1.2318660 1.2318660 1.3798523 :EIG00021: 1.3798523 1.9487281 2.9335339 2.9335339 2.9335339 :EIG00026: 3.0861803 3.0861803 3.0861803 3.2802949 3.3347831 :EIG00031: 3.3347831 3.5350804 3.5350804 3.5350804 4.0629769 :EIG00036: 4.0629769 4.0629769 4.2163449 4.2163449 4.5255996 :EIG00041: 4.5255996 4.5255996 4.5497826 4.6555981 4.6555981 :EIG00046: 4.6555981 4.8390982 4.8390982 4.8390982 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1317697 -2.1317697 -0.6402925 -0.6402925 -0.3877224 -0.3877224 -0.0705624 -0.0705624 -0.0705624 -0.0705624 0.6793100 0.6793100 0.6995730 0.6995730 0.6995730 0.6995730 1.0214036 1.0214036 1.0645384 1.0645384 1.1410275 1.1410275 1.1410275 1.1410275 1.1688409 1.1688409 1.1688409 1.1688409 1.1715226 1.1715226 1.1771977 1.1771977 1.2388501 1.2388501 1.2388501 1.2388501 1.2557964 1.2557964 1.3820461 1.3820461 1.3820461 1.3820461 1.9493436 1.9493436 2.9243923 2.9243923 2.9355284 2.9355284 2.9355284 2.9355284 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.370377 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0051 5.2584 0.7874 2.3087 0.0000 0.0000 0.0000 0.2297 0.6048 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9395 -2.1065 4.9455 -0.3376 0.0232 -0.3099 0.0101 -0.2657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0656 0.6493 0.3129 0.7082 0.7642 0.8462 2.2987 1.0733 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690442 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8925 4.6246 0.1373 0.0278 0.0000 0.0000 0.0000 0.0605 0.1161 0.0000 0.0000 0.0000 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: 1.8714 -0.3739 0.1775 -0.2604 0.0373 -0.3167 0.0112 -0.3771 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: 0.0211 0.7525 4.4471 0.6884 0.1001 0.9580 0.0166 0.9582 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.338539221 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.86175928044 = 11.8348291313 sum_i Sigma_oo(i)*n(i)/2= 12.1543531738 *n/2= 13.0789025547 :EORB -0.383452991667 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.455398988 Ry :2S 001: 2S -1588.641198159 Ry :2PP001: 2P* -1531.372908630 Ry :2P 001: 2P -1249.884598216 Ry :3S 001: 3S -400.032000830 Ry :3PP001: 3P* -374.103078926 Ry :3P 001: 3P -309.241836555 Ry :3DD001: 3D* -268.374276653 Ry :3D 001: 3D -255.224395970 Ry :4S 001: 4S -100.961229340 Ry :4PP001: 4P* -89.297753711 Ry :4P 001: 4P -72.388121062 Ry :4DD001: 4D* -53.869871513 Ry :4D 001: 4D -50.762130976 Ry :5S 001: 5S -21.405513656 Ry :5PP001: 5P* -16.885925733 Ry :5P 001: 5P -12.884377062 Ry :4FF001: 4F* -26.434153995 Ry :4F 001: 4F -25.624581168 Ry :5DD001: 5D* -6.279882633 Ry :5D 001: 5D -5.684493477 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.244807351 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16765.323401 0.000000 34740273.490992 34757038.814393 :RTO002: 2 15.252974 0.000000 304.082732 319.335706 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9391601 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3671188 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6904417 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9427045 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3669940 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6903016 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002132 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001467 :DIS : CHARGE DISTANCE ( 0.0002132 for atom 1 spin 1) 0.0001799 :BIG check (qbig,qrms,qtot) 0.711D-04 0.129D-03 0.180D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0003388 :DIRB : |BROYD|= 0.220D-02 |PRATT|= 0.750D-03 ANGLE= 28.8 DEGREES MSR1 MIXING SCHEME WITH 0.192 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9426468 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3670123 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6903409 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.04970870 ------- UO.scf0 -------- --------- :ITE110:110. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55450E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96189E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6196332E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6196332E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5281713E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5281713E-02 :DEN : DENSITY INTEGRALS = -20849.89255009 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97507 -3.97507 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34044 -3.97507 -1.36538 v5,v5c,v5x -5.34044 -3.97507 -1.36538 :VZERY:v0,v0c,v0x -0.88624 0.00000 -0.88624 v5,v5c,v5x -0.88624 0.00000 -0.88624 :VZERX:v0,v0c,v0x -0.88624 0.00000 -0.88624 v5,v5c,v5x -0.88624 0.00000 -0.88624 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1660 E(BOTTOM)= -2.567 E(TOP)= -1.765 LOCAL ORBITAL :E1_0001: E( 1)= -0.2210 E(BOTTOM)= -1.066 E(TOP)= 0.624 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1317502 -0.3876901 -0.2443820 -0.2443820 -0.2443820 :EIG00006: 0.6909885 0.6909885 0.6909885 1.0267395 1.0645407 :EIG00011: 1.1534923 1.1534923 1.1534923 1.1824194 1.1824194 :EIG00016: 1.1824194 1.2319043 1.2319043 1.2319043 1.3798621 :EIG00021: 1.3798621 1.9487270 2.9335466 2.9335466 2.9335466 :EIG00026: 3.0861841 3.0861841 3.0861841 3.2802992 3.3347857 :EIG00031: 3.3347857 3.5350957 3.5350957 3.5350957 4.0629859 :EIG00036: 4.0629859 4.0629859 4.2163653 4.2163653 4.5256035 :EIG00041: 4.5256035 4.5256035 4.5497907 4.6555963 4.6555963 :EIG00046: 4.6555963 4.8391007 4.8391007 4.8391007 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1317502 -2.1317502 -0.6402776 -0.6402776 -0.3876901 -0.3876901 -0.0705502 -0.0705502 -0.0705502 -0.0705502 0.6793394 0.6793394 0.6996014 0.6996014 0.6996014 0.6996014 1.0214090 1.0214090 1.0645407 1.0645407 1.1410261 1.1410261 1.1410261 1.1410261 1.1688705 1.1688705 1.1688705 1.1688705 1.1715210 1.1715210 1.1772226 1.1772226 1.2388849 1.2388849 1.2388849 1.2388849 1.2558339 1.2558339 1.3820557 1.3820557 1.3820557 1.3820557 1.9493425 1.9493425 2.9244024 2.9244024 2.9355420 2.9355420 2.9355420 2.9355420 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.369693 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0051 5.2585 0.7878 2.3077 0.0000 0.0000 0.0000 0.2297 0.6051 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9395 -2.1064 4.9455 -0.3376 0.0232 -0.3099 0.0101 -0.2657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0656 0.6494 0.3129 0.7081 0.7646 0.8463 2.2976 1.0727 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690562 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8925 4.6247 0.1374 0.0278 0.0000 0.0000 0.0000 0.0605 0.1161 0.0000 0.0000 0.0000 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: 1.8714 -0.3739 0.1775 -0.2604 0.0373 -0.3167 0.0112 -0.3771 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: 0.0211 0.7519 4.4472 0.6884 0.1001 0.9581 0.0166 0.9580 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.337759905 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.85117961212 = 11.8309483037 sum_i Sigma_oo(i)*n(i)/2= 12.142333916 *n/2= 13.0673038301 :EORB -0.383378092405 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.455290808 Ry :2S 001: 2S -1588.641093637 Ry :2PP001: 2P* -1531.372803174 Ry :2P 001: 2P -1249.884493649 Ry :3S 001: 3S -400.031903747 Ry :3PP001: 3P* -374.102981165 Ry :3P 001: 3P -309.241740162 Ry :3DD001: 3D* -268.374178641 Ry :3D 001: 3D -255.224298381 Ry :4S 001: 4S -100.961144225 Ry :4PP001: 4P* -89.297668477 Ry :4P 001: 4P -72.388038204 Ry :4DD001: 4D* -53.869788448 Ry :4D 001: 4D -50.762048634 Ry :5S 001: 5S -21.405451996 Ry :5PP001: 5P* -16.885865882 Ry :5P 001: 5P -12.884322440 Ry :4FF001: 4F* -26.434071063 Ry :4F 001: 4F -25.624498598 Ry :5DD001: 5D* -6.279833711 Ry :5D 001: 5D -5.684446262 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.244734850 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16765.303560 0.000000 34740273.332473 34757038.636034 :RTO002: 2 15.252620 0.000000 304.082698 319.335317 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9397239 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3664347 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6905619 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9426468 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3670123 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6903409 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005856 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001749 :DIS : CHARGE DISTANCE ( 0.0005856 for atom 1 spin 1) 0.0003802 :BIG check (qbig,qrms,qtot) 0.195D-03 0.306D-03 0.380D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0011983 :DIRB : |BROYD|= 0.147D-02 |PRATT|= 0.150D-02 ANGLE= 29.1 DEGREES MSR1 MIXING SCHEME WITH 0.196 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9427038 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3669544 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6903418 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05080004 ------- UO.scf0 -------- --------- :ITE111:111. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55450E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96189E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6197879E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6197879E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5281634E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5281634E-02 :DEN : DENSITY INTEGRALS = -20849.88565682 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97513 -3.97513 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34050 -3.97513 -1.36537 v5,v5c,v5x -5.34050 -3.97513 -1.36537 :VZERY:v0,v0c,v0x -0.88624 0.00000 -0.88624 v5,v5c,v5x -0.88624 0.00000 -0.88624 :VZERX:v0,v0c,v0x -0.88624 0.00000 -0.88624 v5,v5c,v5x -0.88624 0.00000 -0.88624 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1660 E(BOTTOM)= -2.567 E(TOP)= -1.765 LOCAL ORBITAL :E1_0001: E( 1)= -0.2210 E(BOTTOM)= -1.066 E(TOP)= 0.624 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1317831 -0.3876890 -0.2444047 -0.2444047 -0.2444047 :EIG00006: 0.6909855 0.6909855 0.6909855 1.0267198 1.0645429 :EIG00011: 1.1534905 1.1534905 1.1534905 1.1823787 1.1823787 :EIG00016: 1.1823787 1.2318628 1.2318628 1.2318628 1.3798518 :EIG00021: 1.3798518 1.9487207 2.9335437 2.9335437 2.9335437 :EIG00026: 3.0861794 3.0861794 3.0861794 3.2803019 3.3347816 :EIG00031: 3.3347816 3.5350864 3.5350864 3.5350864 4.0629783 :EIG00036: 4.0629783 4.0629783 4.2163539 4.2163539 4.5255982 :EIG00041: 4.5255982 4.5255982 4.5497859 4.6555935 4.6555935 :EIG00046: 4.6555935 4.8391030 4.8391030 4.8391030 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1317831 -2.1317831 -0.6403042 -0.6403042 -0.3876890 -0.3876890 -0.0705710 -0.0705710 -0.0705709 -0.0705709 0.6793371 0.6793371 0.6995977 0.6995977 0.6995977 0.6995977 1.0213882 1.0213882 1.0645429 1.0645429 1.1410240 1.1410240 1.1410240 1.1410240 1.1688293 1.1688293 1.1688293 1.1688293 1.1715195 1.1715195 1.1771828 1.1771828 1.2388439 1.2388439 1.2388439 1.2388439 1.2557926 1.2557926 1.3820456 1.3820456 1.3820456 1.3820456 1.9493362 1.9493362 2.9243995 2.9243995 2.9355390 2.9355390 2.9355391 2.9355391 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15228 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.369870 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0051 5.2585 0.7877 2.3079 0.0000 0.0000 0.0000 0.2297 0.6051 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9395 -2.1065 4.9456 -0.3376 0.0232 -0.3099 0.0101 -0.2657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0656 0.6494 0.3129 0.7081 0.7645 0.8463 2.2978 1.0727 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690508 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8925 4.6247 0.1374 0.0278 0.0000 0.0000 0.0000 0.0605 0.1161 0.0000 0.0000 0.0000 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: 1.8714 -0.3739 0.1775 -0.2604 0.0373 -0.3167 0.0112 -0.3771 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: 0.0211 0.7519 4.4472 0.6884 0.1001 0.9581 0.0166 0.9580 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.337473232 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.85117961212 = 11.8309483037 sum_i Sigma_oo(i)*n(i)/2= 12.142333916 *n/2= 13.0673038301 :EORB -0.383378092405 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.455385593 Ry :2S 001: 2S -1588.641188688 Ry :2PP001: 2P* -1531.372898133 Ry :2P 001: 2P -1249.884588685 Ry :3S 001: 3S -400.031998075 Ry :3PP001: 3P* -374.103075674 Ry :3P 001: 3P -309.241834151 Ry :3DD001: 3D* -268.374273197 Ry :3D 001: 3D -255.224392826 Ry :4S 001: 4S -100.961231546 Ry :4PP001: 4P* -89.297755854 Ry :4P 001: 4P -72.388124172 Ry :4DD001: 4D* -53.869874565 Ry :4D 001: 4D -50.762134342 Ry :5S 001: 5S -21.405526300 Ry :5PP001: 5P* -16.885938909 Ry :5P 001: 5P -12.884391719 Ry :4FF001: 4F* -26.434157467 Ry :4F 001: 4F -25.624584789 Ry :5DD001: 5D* -6.279898157 Ry :5D 001: 5D -5.684509233 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.244735337 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16765.415933 0.000000 34740273.414916 34757038.830849 :RTO002: 2 15.252600 0.000000 304.082703 319.335303 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9396008 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3666115 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6905082 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9427038 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3669544 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6903418 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003369 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001365 :DIS : CHARGE DISTANCE ( 0.0003369 for atom 1 spin 1) 0.0002367 :BIG check (qbig,qrms,qtot) 0.112D-03 0.182D-03 0.237D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0009325 :DIRB : |BROYD|= 0.281D-02 |PRATT|= 0.110D-02 ANGLE= 27.8 DEGREES MSR1 MIXING SCHEME WITH 0.198 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9427570 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3668836 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6903594 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05081000 ------- UO.scf0 -------- --------- :ITE112:112. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55451E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96189E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6201600E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6201600E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5282262E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5282262E-02 :DEN : DENSITY INTEGRALS = -20849.87833574 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97523 -3.97523 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34059 -3.97523 -1.36535 v5,v5c,v5x -5.34059 -3.97523 -1.36535 :VZERY:v0,v0c,v0x -0.88624 0.00000 -0.88624 v5,v5c,v5x -0.88624 0.00000 -0.88624 :VZERX:v0,v0c,v0x -0.88624 0.00000 -0.88624 v5,v5c,v5x -0.88624 0.00000 -0.88624 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1660 E(BOTTOM)= -2.567 E(TOP)= -1.765 LOCAL ORBITAL :E1_0001: E( 1)= -0.2210 E(BOTTOM)= -1.066 E(TOP)= 0.624 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1318205 -0.3876801 -0.2444310 -0.2444310 -0.2444310 :EIG00006: 0.6909882 0.6909882 0.6909882 1.0267057 1.0645488 :EIG00011: 1.1534899 1.1534899 1.1534899 1.1823337 1.1823337 :EIG00016: 1.1823337 1.2318140 1.2318140 1.2318140 1.3798379 :EIG00021: 1.3798379 1.9487198 2.9335447 2.9335447 2.9335447 :EIG00026: 3.0861768 3.0861768 3.0861768 3.2803073 3.3347754 :EIG00031: 3.3347754 3.5350783 3.5350783 3.5350783 4.0629699 :EIG00036: 4.0629699 4.0629699 4.2163404 4.2163404 4.5255909 :EIG00041: 4.5255909 4.5255909 4.5497826 4.6555925 4.6555925 :EIG00046: 4.6555925 4.8391077 4.8391077 4.8391077 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1318205 -2.1318205 -0.6403348 -0.6403348 -0.3876801 -0.3876801 -0.0705950 -0.0705950 -0.0705950 -0.0705950 0.6793409 0.6793409 0.6995996 0.6995996 0.6995996 0.6995996 1.0213727 1.0213727 1.0645488 1.0645488 1.1410230 1.1410230 1.1410230 1.1410230 1.1687832 1.1687832 1.1687832 1.1687832 1.1715191 1.1715191 1.1771391 1.1771391 1.2387966 1.2387966 1.2387966 1.2387966 1.2557439 1.2557439 1.3820319 1.3820319 1.3820319 1.3820319 1.9493352 1.9493352 2.9244000 2.9244000 2.9355401 2.9355401 2.9355401 2.9355401 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15241 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.368383 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0051 5.2586 0.7884 2.3056 0.0000 0.0000 0.0000 0.2298 0.6058 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9395 -2.1065 4.9456 -0.3376 0.0232 -0.3099 0.0101 -0.2657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0656 0.6493 0.3130 0.7082 0.7652 0.8463 2.2955 1.0728 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690593 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8925 4.6246 0.1375 0.0278 0.0000 0.0000 0.0000 0.0605 0.1163 0.0000 0.0000 0.0000 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: 1.8714 -0.3739 0.1775 -0.2604 0.0373 -0.3167 0.0112 -0.3771 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: 0.0211 0.7520 4.4471 0.6885 0.1002 0.9581 0.0166 0.9581 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.337126508 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.8648639082 = 11.8352662131 sum_i Sigma_oo(i)*n(i)/2= 12.1566938156 *n/2= 13.0802797131 :EORB -0.383326024998 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.455486580 Ry :2S 001: 2S -1588.641290106 Ry :2PP001: 2P* -1531.372999385 Ry :2P 001: 2P -1249.884690081 Ry :3S 001: 3S -400.032099152 Ry :3PP001: 3P* -374.103176930 Ry :3P 001: 3P -309.241934848 Ry :3DD001: 3D* -268.374374480 Ry :3D 001: 3D -255.224494003 Ry :4S 001: 4S -100.961324711 Ry :4PP001: 4P* -89.297849086 Ry :4P 001: 4P -72.388215880 Ry :4DD001: 4D* -53.869966458 Ry :4D 001: 4D -50.762225806 Ry :5S 001: 5S -21.405606913 Ry :5PP001: 5P* -16.886018300 Ry :5P 001: 5P -12.884467508 Ry :4FF001: 4F* -26.434249794 Ry :4F 001: 4F -25.624676888 Ry :5DD001: 5D* -6.279969072 Ry :5D 001: 5D -5.684578688 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.244715135 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16765.749106 0.000000 34740273.495766 34757039.244872 :RTO002: 2 15.252753 0.000000 304.082704 319.335456 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9410026 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3651253 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6905928 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9427570 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3668836 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6903594 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019630 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002596 :DIS : CHARGE DISTANCE ( 0.0019630 for atom 1 spin 1) 0.0011113 :BIG check (qbig,qrms,qtot) 0.654D-03 0.990D-03 0.111D-02 :REDuction and QMX before broyd: 1.0000 1.0000 0.1989 :PLANE: INTERSTITAL DISTANCE 0.0011044 :DIRB : |BROYD|= 0.248D-03 |PRATT|= 0.328D-02 ANGLE= 32.4 DEGREES MSR1 MIXING SCHEME WITH 0.199 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9427737 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3668669 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6903595 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05084601 ------- UO.scf0 -------- --------- :ITE113:113. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55451E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96190E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6201456E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6201456E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5282145E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5282145E-02 :DEN : DENSITY INTEGRALS = -20849.87736620 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97524 -3.97524 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34059 -3.97524 -1.36536 v5,v5c,v5x -5.34059 -3.97524 -1.36536 :VZERY:v0,v0c,v0x -0.88625 0.00000 -0.88625 v5,v5c,v5x -0.88625 0.00000 -0.88625 :VZERX:v0,v0c,v0x -0.88625 0.00000 -0.88625 v5,v5c,v5x -0.88625 0.00000 -0.88625 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1660 E(BOTTOM)= -2.567 E(TOP)= -1.765 LOCAL ORBITAL :E1_0001: E( 1)= -0.2210 E(BOTTOM)= -1.066 E(TOP)= 0.624 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1318278 -0.3876791 -0.2444360 -0.2444360 -0.2444360 :EIG00006: 0.6909883 0.6909883 0.6909883 1.0266990 1.0645488 :EIG00011: 1.1534890 1.1534890 1.1534890 1.1823244 1.1823244 :EIG00016: 1.1823244 1.2318068 1.2318068 1.2318068 1.3798368 :EIG00021: 1.3798368 1.9487168 2.9335441 2.9335441 2.9335441 :EIG00026: 3.0861754 3.0861754 3.0861754 3.2803082 3.3347749 :EIG00031: 3.3347749 3.5350767 3.5350767 3.5350767 4.0629689 :EIG00036: 4.0629689 4.0629689 4.2163394 4.2163394 4.5255903 :EIG00041: 4.5255903 4.5255903 4.5497816 4.6555911 4.6555911 :EIG00046: 4.6555911 4.8391081 4.8391081 4.8391081 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1318278 -2.1318278 -0.6403407 -0.6403407 -0.3876791 -0.3876791 -0.0705995 -0.0705995 -0.0705994 -0.0705994 0.6793412 0.6793412 0.6995995 0.6995995 0.6995995 0.6995995 1.0213658 1.0213658 1.0645488 1.0645488 1.1410220 1.1410220 1.1410220 1.1410220 1.1687744 1.1687744 1.1687744 1.1687744 1.1715183 1.1715183 1.1771299 1.1771299 1.2387890 1.2387890 1.2387890 1.2387890 1.2557368 1.2557368 1.3820309 1.3820309 1.3820309 1.3820309 1.9493322 1.9493322 2.9243994 2.9243994 2.9355396 2.9355396 2.9355396 2.9355396 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15241 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.368448 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0051 5.2586 0.7884 2.3057 0.0000 0.0000 0.0000 0.2298 0.6058 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9395 -2.1065 4.9456 -0.3376 0.0232 -0.3099 0.0101 -0.2657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0656 0.6493 0.3130 0.7082 0.7652 0.8463 2.2956 1.0728 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690566 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8925 4.6246 0.1375 0.0278 0.0000 0.0000 0.0000 0.0605 0.1163 0.0000 0.0000 0.0000 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: 1.8714 -0.3739 0.1775 -0.2604 0.0373 -0.3167 0.0112 -0.3771 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: 0.0211 0.7520 4.4470 0.6885 0.1002 0.9581 0.0166 0.9581 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.337074069 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.8648639082 = 11.8352662131 sum_i Sigma_oo(i)*n(i)/2= 12.1566938156 *n/2= 13.0802797131 :EORB -0.383326024998 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.455494104 Ry :2S 001: 2S -1588.641299060 Ry :2PP001: 2P* -1531.373007978 Ry :2P 001: 2P -1249.884699014 Ry :3S 001: 3S -400.032110268 Ry :3PP001: 3P* -374.103187893 Ry :3P 001: 3P -309.241946055 Ry :3DD001: 3D* -268.374385387 Ry :3D 001: 3D -255.224505006 Ry :4S 001: 4S -100.961336888 Ry :4PP001: 4P* -89.297861244 Ry :4P 001: 4P -72.388228202 Ry :4DD001: 4D* -53.869978766 Ry :4D 001: 4D -50.762238168 Ry :5S 001: 5S -21.405620326 Ry :5PP001: 5P* -16.886031647 Ry :5P 001: 5P -12.884480644 Ry :4FF001: 4F* -26.434262231 Ry :4F 001: 4F -25.624689349 Ry :5DD001: 5D* -6.279981663 Ry :5D 001: 5D -5.684591105 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.244716478 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16765.790402 0.000000 34740273.483352 34757039.273754 :RTO002: 2 15.252774 0.000000 304.082706 319.335480 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9409651 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3651899 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6905658 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9427737 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3668669 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6903595 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018797 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002472 :DIS : CHARGE DISTANCE ( 0.0018797 for atom 1 spin 1) 0.0010635 :BIG check (qbig,qrms,qtot) 0.627D-03 0.948D-03 0.106D-02 :REDuction and QMX before broyd: 1.0000 1.0000 0.1989 :PLANE: INTERSTITAL DISTANCE 0.0010774 :DIRB : |BROYD|= 0.643D-02 |PRATT|= 0.316D-02 ANGLE= 46.2 DEGREES MSR1 MIXING SCHEME WITH 0.199 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9430707 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3666371 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902922 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05084270 ------- UO.scf0 -------- --------- :ITE114:114. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55453E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96195E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6196821E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6196821E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5279573E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5279573E-02 :DEN : DENSITY INTEGRALS = -20849.86581190 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97533 -3.97533 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34072 -3.97533 -1.36539 v5,v5c,v5x -5.34072 -3.97533 -1.36539 :VZERY:v0,v0c,v0x -0.88626 0.00000 -0.88626 v5,v5c,v5x -0.88626 0.00000 -0.88626 :VZERX:v0,v0c,v0x -0.88626 0.00000 -0.88626 v5,v5c,v5x -0.88626 0.00000 -0.88626 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1660 E(BOTTOM)= -2.567 E(TOP)= -1.765 LOCAL ORBITAL :E1_0001: E( 1)= -0.2210 E(BOTTOM)= -1.066 E(TOP)= 0.624 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1319185 -0.3877080 -0.2444959 -0.2444959 -0.2444959 :EIG00006: 0.6909556 0.6909556 0.6909556 1.0266022 1.0645413 :EIG00011: 1.1534774 1.1534774 1.1534774 1.1822018 1.1822018 :EIG00016: 1.1822018 1.2317169 1.2317169 1.2317169 1.3798303 :EIG00021: 1.3798303 1.9486735 2.9335235 2.9335235 2.9335235 :EIG00026: 3.0861546 3.0861546 3.0861546 3.2803159 3.3347723 :EIG00031: 3.3347723 3.5350460 3.5350460 3.5350460 4.0629564 :EIG00036: 4.0629564 4.0629564 4.2163235 4.2163235 4.5255891 :EIG00041: 4.5255891 4.5255891 4.5497635 4.6555740 4.6555740 :EIG00046: 4.6555740 4.8391063 4.8391063 4.8391063 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1319185 -2.1319185 -0.6404127 -0.6404127 -0.3877080 -0.3877080 -0.0706533 -0.0706533 -0.0706532 -0.0706532 0.6793109 0.6793109 0.6995650 0.6995650 0.6995650 0.6995650 1.0212669 1.0212669 1.0645413 1.0645413 1.1410097 1.1410097 1.1410097 1.1410097 1.1686596 1.1686596 1.1686596 1.1686596 1.1715077 1.1715077 1.1770091 1.1770091 1.2386914 1.2386914 1.2386914 1.2386914 1.2556476 1.2556476 1.3820245 1.3820245 1.3820245 1.3820245 1.9492889 1.9492889 2.9243805 2.9243805 2.9355183 2.9355183 2.9355183 2.9355183 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15234 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.368822 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0051 5.2586 0.7883 2.3061 0.0000 0.0000 0.0000 0.2298 0.6056 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9395 -2.1066 4.9457 -0.3377 0.0232 -0.3099 0.0101 -0.2657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0656 0.6493 0.3129 0.7082 0.7651 0.8463 2.2961 1.0727 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690560 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8925 4.6246 0.1375 0.0278 0.0000 0.0000 0.0000 0.0605 0.1163 0.0000 0.0000 0.0000 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: 1.8714 -0.3739 0.1775 -0.2604 0.0373 -0.3168 0.0112 -0.3772 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: 0.0211 0.7520 4.4471 0.6885 0.1002 0.9580 0.0166 0.9580 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.336060978 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.8648639082 = 11.8352662131 sum_i Sigma_oo(i)*n(i)/2= 12.1566938156 *n/2= 13.0802797131 :EORB -0.383326024998 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.455553051 Ry :2S 001: 2S -1588.641382915 Ry :2PP001: 2P* -1531.373085632 Ry :2P 001: 2P -1249.884782524 Ry :3S 001: 3S -400.032230468 Ry :3PP001: 3P* -374.103305568 Ry :3P 001: 3P -309.242067708 Ry :3DD001: 3D* -268.374502184 Ry :3D 001: 3D -255.224623371 Ry :4S 001: 4S -100.961473851 Ry :4PP001: 4P* -89.297997913 Ry :4P 001: 4P -72.388367753 Ry :4DD001: 4D* -53.870118172 Ry :4D 001: 4D -50.762378560 Ry :5S 001: 5S -21.405785295 Ry :5PP001: 5P* -16.886196455 Ry :5P 001: 5P -12.884644660 Ry :4FF001: 4F* -26.434404119 Ry :4F 001: 4F -25.624831663 Ry :5DD001: 5D* -6.280139951 Ry :5D 001: 5D -5.684747550 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.244856820 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16766.039681 0.000000 34740273.231888 34757039.271568 :RTO002: 2 15.253107 0.000000 304.082800 319.335907 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9405969 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3655646 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6905596 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9430707 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3666371 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902922 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011328 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002061 :DIS : CHARGE DISTANCE ( 0.0011328 for atom 1 spin 1) 0.0006695 :BIG check (qbig,qrms,qtot) 0.378D-03 0.576D-03 0.669D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0006003 :DIRB : |BROYD|= 0.370D-02 |PRATT|= 0.180D-02 ANGLE= 38.4 DEGREES MSR1 MIXING SCHEME WITH 0.199 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9434536 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3662998 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902465 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05087960 ------- UO.scf0 -------- --------- :ITE115:115. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55456E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96199E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6197246E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6197246E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5277176E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5277176E-02 :DEN : DENSITY INTEGRALS = -20849.83479345 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97557 -3.97557 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34096 -3.97557 -1.36539 v5,v5c,v5x -5.34096 -3.97557 -1.36539 :VZERY:v0,v0c,v0x -0.88628 0.00000 -0.88628 v5,v5c,v5x -0.88628 0.00000 -0.88628 :VZERX:v0,v0c,v0x -0.88628 0.00000 -0.88628 v5,v5c,v5x -0.88628 0.00000 -0.88628 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1660 E(BOTTOM)= -2.567 E(TOP)= -1.765 LOCAL ORBITAL :E1_0001: E( 1)= -0.2210 E(BOTTOM)= -1.066 E(TOP)= 0.624 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1320840 -0.3877163 -0.2446085 -0.2446085 -0.2446085 :EIG00006: 0.6909307 0.6909307 0.6909307 1.0264672 1.0645421 :EIG00011: 1.1534615 1.1534615 1.1534615 1.1819878 1.1819878 :EIG00016: 1.1819878 1.2315302 1.2315302 1.2315302 1.3797956 :EIG00021: 1.3797956 1.9486180 2.9335013 2.9335013 2.9335013 :EIG00026: 3.0861241 3.0861241 3.0861241 3.2803302 3.3347572 :EIG00031: 3.3347572 3.5349973 3.5349973 3.5349973 4.0629237 :EIG00036: 4.0629237 4.0629237 4.2162807 4.2162807 4.5255723 :EIG00041: 4.5255723 4.5255723 4.5497363 4.6555506 4.6555506 :EIG00046: 4.6555506 4.8391121 4.8391121 4.8391121 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1320840 -2.1320840 -0.6405458 -0.6405458 -0.3877163 -0.3877163 -0.0707553 -0.0707553 -0.0707552 -0.0707552 0.6792904 0.6792904 0.6995364 0.6995364 0.6995364 0.6995364 1.0211273 1.0211273 1.0645421 1.0645421 1.1409924 1.1409924 1.1409924 1.1409924 1.1684515 1.1684515 1.1684515 1.1684515 1.1714934 1.1714934 1.1767991 1.1767991 1.2384994 1.2384994 1.2384994 1.2384994 1.2554618 1.2554618 1.3819903 1.3819903 1.3819903 1.3819903 1.9492331 1.9492331 2.9243588 2.9243588 2.9354960 2.9354960 2.9354960 2.9354960 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15222 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.369646 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0051 5.2587 0.7880 2.3071 0.0000 0.0000 0.0000 0.2298 0.6053 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9395 -2.1068 4.9458 -0.3378 0.0232 -0.3100 0.0101 -0.2658 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0656 0.6493 0.3128 0.7081 0.7648 0.8462 2.2970 1.0725 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690358 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8925 4.6244 0.1374 0.0278 0.0000 0.0000 0.0000 0.0605 0.1162 0.0000 0.0000 0.0000 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: 1.8714 -0.3739 0.1774 -0.2605 0.0373 -0.3169 0.0112 -0.3773 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: 0.0211 0.7520 4.4470 0.6884 0.1002 0.9579 0.0166 0.9579 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.334485165 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.8648639082 = 11.8352662131 sum_i Sigma_oo(i)*n(i)/2= 12.1566938156 *n/2= 13.0802797131 :EORB -0.383326024998 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.455934289 Ry :2S 001: 2S -1588.641778760 Ry :2PP001: 2P* -1531.373477808 Ry :2P 001: 2P -1249.885178119 Ry :3S 001: 3S -400.032640910 Ry :3PP001: 3P* -374.103715617 Ry :3P 001: 3P -309.242477231 Ry :3DD001: 3D* -268.374912093 Ry :3D 001: 3D -255.225033530 Ry :4S 001: 4S -100.961859818 Ry :4PP001: 4P* -89.298384026 Ry :4P 001: 4P -72.388749152 Ry :4DD001: 4D* -53.870500308 Ry :4D 001: 4D -50.762759456 Ry :5S 001: 5S -21.406136433 Ry :5PP001: 5P* -16.886543040 Ry :5P 001: 5P -12.884977709 Ry :4FF001: 4F* -26.434789155 Ry :4F 001: 4F -25.625216000 Ry :5DD001: 5D* -6.280452957 Ry :5D 001: 5D -5.685054471 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.244926434 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16766.518967 0.000000 34740273.422237 34757039.941203 :RTO002: 2 15.253129 0.000000 304.082849 319.335978 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9399751 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3663889 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6903577 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9434536 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3662998 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902465 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001846 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001919 :DIS : CHARGE DISTANCE ( 0.0001919 for atom 2 spin 1) 0.0001883 :BIG check (qbig,qrms,qtot) 0.640D-04 0.133D-03 0.188D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0003710 :DIRB : |BROYD|= 0.859D-03 |PRATT|= 0.546D-03 ANGLE= 43.5 DEGREES MSR1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9434087 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3663158 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902754 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05096653 ------- UO.scf0 -------- --------- :ITE116:116. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55455E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96199E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6197360E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6197360E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5277395E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5277395E-02 :DEN : DENSITY INTEGRALS = -20849.83556040 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97555 -3.97555 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34093 -3.97555 -1.36539 v5,v5c,v5x -5.34093 -3.97555 -1.36539 :VZERY:v0,v0c,v0x -0.88628 0.00000 -0.88628 v5,v5c,v5x -0.88628 0.00000 -0.88628 :VZERX:v0,v0c,v0x -0.88628 0.00000 -0.88628 v5,v5c,v5x -0.88628 0.00000 -0.88628 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1660 E(BOTTOM)= -2.567 E(TOP)= -1.765 LOCAL ORBITAL :E1_0001: E( 1)= -0.2210 E(BOTTOM)= -1.066 E(TOP)= 0.624 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1320793 -0.3876911 -0.2446061 -0.2446061 -0.2446061 :EIG00006: 0.6909518 0.6909518 0.6909518 1.0264712 1.0645452 :EIG00011: 1.1534606 1.1534606 1.1534606 1.1819960 1.1819960 :EIG00016: 1.1819960 1.2315407 1.2315407 1.2315407 1.3797952 :EIG00021: 1.3797952 1.9486180 2.9335096 2.9335096 2.9335096 :EIG00026: 3.0861258 3.0861258 3.0861258 3.2803318 3.3347561 :EIG00031: 3.3347561 3.5350049 3.5350049 3.5350049 4.0629252 :EIG00036: 4.0629252 4.0629252 4.2162874 4.2162874 4.5255708 :EIG00041: 4.5255708 4.5255708 4.5497404 4.6555491 4.6555491 :EIG00046: 4.6555491 4.8391148 4.8391148 4.8391148 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1320793 -2.1320793 -0.6405428 -0.6405428 -0.3876911 -0.3876911 -0.0707530 -0.0707530 -0.0707530 -0.0707530 0.6793119 0.6793119 0.6995570 0.6995570 0.6995570 0.6995570 1.0211315 1.0211315 1.0645452 1.0645452 1.1409915 1.1409915 1.1409915 1.1409915 1.1684605 1.1684605 1.1684605 1.1684605 1.1714924 1.1714924 1.1768070 1.1768070 1.2385092 1.2385092 1.2385092 1.2385092 1.2554718 1.2554718 1.3819899 1.3819899 1.3819899 1.3819899 1.9492331 1.9492331 2.9243650 2.9243650 2.9355049 2.9355049 2.9355049 2.9355049 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15234 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.369188 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0051 5.2587 0.7884 2.3063 0.0000 0.0000 0.0000 0.2298 0.6058 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9395 -2.1068 4.9458 -0.3378 0.0232 -0.3099 0.0101 -0.2658 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0656 0.6493 0.3128 0.7081 0.7652 0.8464 2.2962 1.0725 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690591 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8925 4.6247 0.1374 0.0278 0.0000 0.0000 0.0000 0.0605 0.1162 0.0000 0.0000 0.0000 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: 1.8714 -0.3739 0.1774 -0.2605 0.0373 -0.3169 0.0112 -0.3773 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: 0.0211 0.7520 4.4473 0.6884 0.1001 0.9581 0.0166 0.9580 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.335161675 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.86589289347 = 11.8373959465 sum_i Sigma_oo(i)*n(i)/2= 12.1607343053 *n/2= 13.1140912311 :EORB -0.385735496922 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.455939255 Ry :2S 001: 2S -1588.641780631 Ry :2PP001: 2P* -1531.373480449 Ry :2P 001: 2P -1249.885180030 Ry :3S 001: 3S -400.032638092 Ry :3PP001: 3P* -374.103713134 Ry :3P 001: 3P -309.242474197 Ry :3DD001: 3D* -268.374909730 Ry :3D 001: 3D -255.225030957 Ry :4S 001: 4S -100.961854201 Ry :4PP001: 4P* -89.298378451 Ry :4P 001: 4P -72.388743067 Ry :4DD001: 4D* -53.870494258 Ry :4D 001: 4D -50.762753239 Ry :5S 001: 5S -21.406126039 Ry :5PP001: 5P* -16.886532555 Ry :5P 001: 5P -12.884967006 Ry :4FF001: 4F* -26.434782821 Ry :4F 001: 4F -25.625209591 Ry :5DD001: 5D* -6.280442577 Ry :5D 001: 5D -5.685044203 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.244849861 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16766.562985 0.000000 34740273.462026 34757040.025010 :RTO002: 2 15.253016 0.000000 304.082799 319.335815 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9401998 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3659307 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6905910 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9434087 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3663158 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902754 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003368 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003026 :DIS : CHARGE DISTANCE ( 0.0003368 for atom 1 spin 1) 0.0003197 :BIG check (qbig,qrms,qtot) 0.112D-03 0.226D-03 0.320D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0010039 :DIRB : |BROYD|= 0.244D-03 |PRATT|= 0.109D-02 ANGLE= 98.2 DEGREES MSR1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9433804 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3663358 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902838 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05290707 ------- UO.scf0 -------- --------- :ITE117:117. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55455E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96199E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6197442E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6197442E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5277635E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5277635E-02 :DEN : DENSITY INTEGRALS = -20849.83802257 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97553 -3.97553 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34091 -3.97553 -1.36539 v5,v5c,v5x -5.34091 -3.97553 -1.36539 :VZERY:v0,v0c,v0x -0.88628 0.00000 -0.88628 v5,v5c,v5x -0.88628 0.00000 -0.88628 :VZERX:v0,v0c,v0x -0.88628 0.00000 -0.88628 v5,v5c,v5x -0.88628 0.00000 -0.88628 ------- UO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 2+ :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1660 E(BOTTOM)= -2.567 E(TOP)= -1.765 LOCAL ORBITAL :E1_0001: E( 1)= -0.2210 E(BOTTOM)= -1.066 E(TOP)= 0.624 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 194LOs: 25 RKM= 7.62 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1320680 -0.3876857 -0.2445985 -0.2445985 -0.2445985 :EIG00006: 0.6909574 0.6909574 0.6909574 1.0264806 1.0645459 :EIG00011: 1.1534615 1.1534615 1.1534615 1.1820108 1.1820108 :EIG00016: 1.1820108 1.2315551 1.2315551 1.2315551 1.3797977 :EIG00021: 1.3797977 1.9486218 2.9335129 2.9335129 2.9335129 :EIG00026: 3.0861283 3.0861283 3.0861283 3.2803317 3.3347570 :EIG00031: 3.3347570 3.5350097 3.5350097 3.5350097 4.0629279 :EIG00036: 4.0629279 4.0629279 4.2162917 4.2162917 4.5255719 :EIG00041: 4.5255719 4.5255719 4.5497432 4.6555504 4.6555504 :EIG00046: 4.6555504 4.8391150 4.8391150 4.8391150 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UO.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.1320680 -2.1320680 -0.6405338 -0.6405338 -0.3876857 -0.3876857 -0.0707461 -0.0707461 -0.0707461 -0.0707461 0.6793174 0.6793174 0.6995628 0.6995628 0.6995628 0.6995628 1.0211412 1.0211412 1.0645459 1.0645459 1.1409925 1.1409925 1.1409925 1.1409925 1.1684754 1.1684754 1.1684754 1.1684754 1.1714932 1.1714932 1.1768215 1.1768215 1.2385236 1.2385236 1.2385236 1.2385236 1.2554860 1.2554860 1.3819924 1.3819924 1.3819924 1.3819924 1.9492369 1.9492369 2.9243678 2.9243678 2.9355083 2.9355083 2.9355083 2.9355083 ******************************************************** ------- UO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 1.15235 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.369148 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0051 5.2587 0.7884 2.3063 0.0000 0.0000 0.0000 0.2298 0.6058 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9395 -2.1068 4.9458 -0.3378 0.0232 -0.3099 0.0101 -0.2658 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0656 0.6493 0.3128 0.7081 0.7652 0.8465 2.2962 1.0726 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.690588 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8925 4.6247 0.1374 0.0278 0.0000 0.0000 0.0000 0.0605 0.1162 0.0000 0.0000 0.0000 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: 1.8714 -0.3739 0.1774 -0.2605 0.0373 -0.3169 0.0112 -0.3773 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: 0.0211 0.7521 4.4473 0.6884 0.1001 0.9581 0.0166 0.9580 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.335303587 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.86589289347 = 11.8373959465 sum_i Sigma_oo(i)*n(i)/2= 12.1607343053 *n/2= 13.1140912311 :EORB -0.385735496922 ------- UO.scfc -------- 1.ATOM U 2+ 21 CORE STATES :1S 001: 1S -8512.455908111 Ry :2S 001: 2S -1588.641748887 Ry :2PP001: 2P* -1531.373448855 Ry :2P 001: 2P -1249.885148297 Ry :3S 001: 3S -400.032605878 Ry :3PP001: 3P* -374.103680916 Ry :3P 001: 3P -309.242442053 Ry :3DD001: 3D* -268.374877510 Ry :3D 001: 3D -255.224998740 Ry :4S 001: 4S -100.961823729 Ry :4PP001: 4P* -89.298347970 Ry :4P 001: 4P -72.388712965 Ry :4DD001: 4D* -53.870464121 Ry :4D 001: 4D -50.762723212 Ry :5S 001: 5S -21.406099490 Ry :5PP001: 5P* -16.886506460 Ry :5P 001: 5P -12.884942244 Ry :4FF001: 4F* -26.434752571 Ry :4F 001: 4F -25.625179400 Ry :5DD001: 5D* -6.280419591 Ry :5D 001: 5D -5.685021751 Ry 2.ATOM O 2- 1 CORE STATES :1S 002: 1S -36.244832504 Ry ------- UO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16766.544442 0.000000 34740273.439107 34757039.983549 :RTO002: 2 15.253000 0.000000 304.082788 319.335788 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9402432 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3658901 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.6905882 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.99672 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9433804 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.3663358 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.6902838 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004082 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002808 :DIS : CHARGE DISTANCE ( 0.0004082 for atom 1 spin 1) 0.0003445 :BIG check (qbig,qrms,qtot) 0.136D-03 0.248D-03 0.345D-03 :REDuction and QMX before broyd: 1.0000 1.0000 0.2000 :PLANE: INTERSTITAL DISTANCE 0.0010095 :DIRB : |BROYD|= 0.852D-03 |PRATT|= 0.113D-02 ANGLE= 115.4 DEGREES MSR1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9433585 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.3663366 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.6903049 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56317.05290005