------- UO2.scf0 -------- --------- :ITE180:180. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.12913E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74196E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4501650E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4501650E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5015414E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5015414E-02 :DEN : DENSITY INTEGRALS = -20897.863458 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76742 -2.76742 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.41813 -2.76742 -0.65070 v5,v5c,v5x -3.41813 -2.76742 -0.65070 :VZERY:v0,v0c,v0x -0.79742 0.00000 -0.79742 v5,v5c,v5x -0.79742 0.00000 -0.79742 :VZERX:v0,v0c,v0x -0.79742 0.00000 -0.79742 v5,v5c,v5x -0.79742 0.00000 -0.79742 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4825 E(BOTTOM)= -2.996 E(TOP)= -1.969 LOCAL ORBITAL :E1_0001: E( 1)= -0.4760 E(BOTTOM)= -1.482 E(TOP)= 0.530 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4150 E(BOTTOM)= 0.415 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6250 E(BOTTOM)= -1.128 E(TOP)= -0.122 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 199LOs: 30 RKM= 6.60 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4355725 -0.6318584 -0.5889651 -0.5889651 -0.5889651 :EIG00006: -0.5334525 0.3048558 0.3048558 0.3048558 0.5346353 :EIG00011: 0.5346353 0.5346353 0.8547351 0.8547351 0.8547351 :EIG00016: 0.8916754 0.9226278 0.9226278 0.9226278 1.0127492 :EIG00021: 1.0304438 1.0304438 1.5577507 1.5577507 1.5577507 :EIG00026: 1.7715568 1.7715568 1.7715568 2.1601810 2.4942597 :EIG00031: 2.4942597 2.5490743 2.5490743 2.5490743 3.0165938 :EIG00036: 3.0165938 3.0165938 3.1453969 3.1453969 3.1453969 :EIG00041: 3.2421799 3.5472527 3.5472527 3.6864712 3.6864712 :EIG00046: 3.6864712 3.6877107 3.6877107 3.6877107 3.7044444 :EIG00051: 3.7044444 3.8236017 4.0085963 4.0185491 4.0185491 :EIG00056: 4.0185491 4.0876216 4.0876216 4.0876216 4.2711086 :EIG00061: 4.2711086 4.2711086 4.4130594 4.4130594 4.4130594 :EIG00066: 4.7116718 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.08250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.4355725 -2.4355725 -1.1057339 -1.1057339 -0.6318584 -0.6318584 -0.5334560 -0.5334560 -0.4311325 -0.4311325 -0.4311325 -0.4311325 0.3023809 0.3023809 0.3023809 0.3023809 0.3090755 0.3090755 0.5293634 0.5293634 0.5358236 0.5358236 0.5358236 0.5358236 0.8274861 0.8274861 0.8471264 0.8471264 0.8471264 0.8471264 0.9091500 0.9091500 0.9262346 0.9262346 0.9262346 0.9262346 0.9390551 0.9390551 1.0127492 1.0127492 1.0287317 1.0287317 1.0287317 1.0287317 1.5457095 1.5457095 1.5457095 1.5457095 1.5827535 1.5827535 1.6792911 1.6792911 1.7999925 1.7999925 1.7999925 1.7999925 2.1601810 2.1601810 2.4916598 2.4916598 2.4916598 2.4916598 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.309075 0.526481 1.00000000 :BAN00019: 19 0.420934 0.534540 1.00000000 :BAN00020: 20 0.420934 0.534540 1.00000000 :BAN00021: 21 0.496053 0.559521 1.00000000 :BAN00022: 22 0.496053 0.559521 1.00000000 :BAN00023: 23 0.530419 0.593781 1.00000000 :BAN00024: 24 0.530419 0.593781 1.00000000 :BAN00025: 25 0.778613 0.827486 0.93997726 :BAN00026: 26 0.778613 0.827486 0.93997726 :BAN00027: 27 0.811585 0.847126 0.06002274 :BAN00028: 28 0.811585 0.847126 0.06002274 :BAN00029: 29 0.823010 0.847126 0.00000000 :BAN00030: 30 0.823010 0.847126 0.00000000 :BAN00031: 31 0.846682 0.909455 0.00000000 :BAN00032: 32 0.846682 0.909455 0.00000000 :BAN00033: 33 0.875049 0.926235 0.00000000 Energy to separate low and high energystates: 0.72861 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 1.31881 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 26.000 :FER : F E R M I - ENERGY = 0.84716 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.817900 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9878 5.2224 0.4929 2.0998 0.0000 0.0000 0.0000 0.1088 0.4006 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9871 -2.3249 5.2201 -0.6111 0.4881 0.3644 0.2911 0.4182 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0007 0.8444 0.0023 0.8431 0.0048 0.8875 1.8087 0.8407 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.511120 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8598 4.5688 0.0585 0.0171 0.0000 0.0000 0.0000 0.0194 0.0559 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8570 -0.5690 4.5480 0.4329 0.0501 -0.1641 0.0144 -0.2882 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0028 0.8577 0.0208 0.8555 0.0084 0.8344 0.0027 0.8456 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.015951 :SUM : SUM OF EIGENVALUES = -7.844785715 ---------- Eorb.dat -------------- :EORB 0.0 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.751718213 Ry :2S 001: 2S -1588.953289594 Ry :2PP001: 2P* -1531.683200682 Ry :2P 001: 2P -1250.197122904 Ry :3S 001: 3S -400.349809707 Ry :3PP001: 3P* -374.420588835 Ry :3P 001: 3P -309.559830664 Ry :3DD001: 3D* -268.692324786 Ry :3D 001: 3D -255.542604572 Ry :4S 001: 4S -101.278085365 Ry :4PP001: 4P* -89.614660451 Ry :4P 001: 4P -72.704959506 Ry :4DD001: 4D* -54.186966786 Ry :4D 001: 4D -51.079230081 Ry :5S 001: 5S -21.721657449 Ry :5PP001: 5P* -17.201849376 Ry :5P 001: 5P -13.199651651 Ry :4FF001: 4F* -26.751817710 Ry :4F 001: 4F -25.942217989 Ry :5DD001: 5D* -6.595496847 Ry :5D 001: 5D -6.000149779 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.400652440 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3526.088948 0.000000 7235097.866691 7238623.955639 :RTO002: 2 15.070108 0.000000 304.052875 319.122983 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1751430 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8126737 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5111195 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.01006 0.99991 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1589424 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8198075 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5106250 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0055074 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006700 :DIS : CHARGE DISTANCE ( 0.0055074 for atom 1 spin 1) 0.0022825 :BIG check (qbig,qrms,qtot) 0.184D-02 0.228D-02 0.228D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.55326 DISTAN 0.0013780 :CHARG: CLM CHARGE TOTAL 14.60467 DISTAN 0.0010352 :REDuction and DMIX in Broyd: 1.0954 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1590961 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8196292 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5106374 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56471.586542 ------- UO2.scf0 -------- --------- :ITE181:181. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.12914E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74200E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4501667E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4501667E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5015108E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5015108E-02 :DEN : DENSITY INTEGRALS = -20897.849448 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76752 -2.76752 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.41824 -2.76752 -0.65071 v5,v5c,v5x -3.41824 -2.76752 -0.65071 :VZERY:v0,v0c,v0x -0.79743 0.00000 -0.79743 v5,v5c,v5x -0.79743 0.00000 -0.79743 :VZERX:v0,v0c,v0x -0.79743 0.00000 -0.79743 v5,v5c,v5x -0.79743 0.00000 -0.79743 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4825 E(BOTTOM)= -2.996 E(TOP)= -1.969 LOCAL ORBITAL :E1_0001: E( 1)= -0.4760 E(BOTTOM)= -1.482 E(TOP)= 0.530 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4150 E(BOTTOM)= 0.415 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6250 E(BOTTOM)= -1.128 E(TOP)= -0.122 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 199LOs: 30 RKM= 6.60 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4356405 -0.6318182 -0.5890075 -0.5890075 -0.5890075 :EIG00006: -0.5334079 0.3048881 0.3048881 0.3048881 0.5346565 :EIG00011: 0.5346565 0.5346565 0.8546514 0.8546514 0.8546514 :EIG00016: 0.8915902 0.9225692 0.9225692 0.9225692 1.0127762 :EIG00021: 1.0304417 1.0304417 1.5577557 1.5577557 1.5577557 :EIG00026: 1.7715710 1.7715710 1.7715710 2.1601965 2.4942690 :EIG00031: 2.4942690 2.5490980 2.5490980 2.5490980 3.0165973 :EIG00036: 3.0165973 3.0165973 3.1453962 3.1453962 3.1453962 :EIG00041: 3.2421950 3.5472574 3.5472574 3.6864817 3.6864817 :EIG00046: 3.6864817 3.6877262 3.6877262 3.6877262 3.7044796 :EIG00051: 3.7044796 3.8236073 4.0086088 4.0185785 4.0185785 :EIG00056: 4.0185785 4.0876439 4.0876439 4.0876439 4.2711146 :EIG00061: 4.2711146 4.2711146 4.4130522 4.4130522 4.4130522 :EIG00066: 4.7116756 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.08250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.4356405 -2.4356405 -1.1057891 -1.1057891 -0.6318182 -0.6318182 -0.5334114 -0.5334114 -0.4311705 -0.4311705 -0.4311705 -0.4311705 0.3024129 0.3024129 0.3024129 0.3024129 0.3091082 0.3091082 0.5293888 0.5293888 0.5358419 0.5358419 0.5358419 0.5358419 0.8274007 0.8274007 0.8470477 0.8470477 0.8470477 0.8470477 0.9090663 0.9090663 0.9261727 0.9261727 0.9261727 0.9261727 0.9389954 0.9389954 1.0127762 1.0127762 1.0287294 1.0287294 1.0287294 1.0287294 1.5457141 1.5457141 1.5457141 1.5457141 1.5827596 1.5827596 1.6793019 1.6793019 1.8000076 1.8000076 1.8000076 1.8000076 2.1601965 2.1601965 2.4916699 2.4916699 2.4916699 2.4916699 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.309108 0.526499 1.00000000 :BAN00019: 19 0.420963 0.534578 1.00000000 :BAN00020: 20 0.420963 0.534578 1.00000000 :BAN00021: 21 0.496079 0.559550 1.00000000 :BAN00022: 22 0.496079 0.559550 1.00000000 :BAN00023: 23 0.530439 0.593812 1.00000000 :BAN00024: 24 0.530439 0.593812 1.00000000 :BAN00025: 25 0.778536 0.827401 0.93998565 :BAN00026: 26 0.778536 0.827401 0.93998565 :BAN00027: 27 0.811510 0.847048 0.06001434 :BAN00028: 28 0.811510 0.847048 0.06001434 :BAN00029: 29 0.822937 0.847048 0.00000000 :BAN00030: 30 0.822937 0.847048 0.00000000 :BAN00031: 31 0.846613 0.909373 0.00000000 :BAN00032: 32 0.846613 0.909373 0.00000000 :BAN00033: 33 0.874976 0.926173 0.00000000 Energy to separate low and high energystates: 0.72854 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 1.31874 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 26.000 :FER : F E R M I - ENERGY = 0.84716 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.817887 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9878 5.2224 0.4929 2.0996 0.0000 0.0000 0.0000 0.1088 0.4007 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9871 -2.3249 5.2202 -0.6111 0.4882 0.3645 0.2911 0.4181 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0007 0.8444 0.0023 0.8431 0.0048 0.8875 1.8085 0.8407 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.511484 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8598 4.5692 0.0585 0.0171 0.0000 0.0000 0.0000 0.0194 0.0559 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8570 -0.5689 4.5483 0.4329 0.0501 -0.1642 0.0144 -0.2882 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0028 0.8576 0.0208 0.8554 0.0084 0.8343 0.0027 0.8456 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.016744 :SUM : SUM OF EIGENVALUES = -7.843910526 ---------- Eorb.dat -------------- :EORB 0.0 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.751934187 Ry :2S 001: 2S -1588.953504443 Ry :2PP001: 2P* -1531.683415847 Ry :2P 001: 2P -1250.197337745 Ry :3S 001: 3S -400.350018284 Ry :3PP001: 3P* -374.420798199 Ry :3P 001: 3P -309.560038124 Ry :3DD001: 3D* -268.692534463 Ry :3D 001: 3D -255.542813756 Ry :4S 001: 4S -101.278273024 Ry :4PP001: 4P* -89.614848307 Ry :4P 001: 4P -72.705143406 Ry :4DD001: 4D* -54.187151161 Ry :4D 001: 4D -51.079413313 Ry :5S 001: 5S -21.721811660 Ry :5PP001: 5P* -17.202000763 Ry :5P 001: 5P -13.199794775 Ry :4FF001: 4F* -26.752002695 Ry :4F 001: 4F -25.942402384 Ry :5DD001: 5D* -6.595629730 Ry :5D 001: 5D -6.000279590 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.400586523 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3526.148818 0.000000 7235097.912846 7238624.061664 :RTO002: 2 15.069982 0.000000 304.052854 319.122836 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1752211 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8126607 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5114836 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.01085 0.99990 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1590961 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8196292 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5106374 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0054004 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008577 :DIS : CHARGE DISTANCE ( 0.0054004 for atom 1 spin 1) 0.0023719 :BIG check (qbig,qrms,qtot) 0.180D-02 0.226D-02 0.237D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.55366 DISTAN 0.0011767 :CHARG: CLM CHARGE TOTAL 14.60467 DISTAN 0.0010194 :REDuction and DMIX in Broyd: 1.0953 0.2000 :INFO : Dynamic rescale 0.259D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9217 Expected 1.0000 Next 0.9198 All 0.9668 :INFO : Bounds 0.259D-01 0.200D+00 0.109D+00 0.259D-01 :DIRM : MEMORY 1/8 RESCALE 2.594 RED 0.922 PRED 1.000 NEXT 0.920 :INFO : DMIXM and Projections 0.259D-01 0.920D+00 :DIRP : |BROYD|= 0.248D-02 |PRATT|= 0.437D-03 ANGLE= 0.1 DEGREES :DIRB : |BROYD|= 0.740D-02 |PRATT|= 0.130D-02 ANGLE= 0.1 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1598710 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8186016 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5107637 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56471.585707 ------- UO2.scf0 -------- --------- :ITE182:182. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.12917E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74218E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4501791E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4501791E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5013253E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5013253E-02 :DEN : DENSITY INTEGRALS = -20897.768412 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76810 -2.76810 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.41885 -2.76810 -0.65075 v5,v5c,v5x -3.41885 -2.76810 -0.65075 :VZERY:v0,v0c,v0x -0.79749 0.00000 -0.79749 v5,v5c,v5x -0.79749 0.00000 -0.79749 :VZERX:v0,v0c,v0x -0.79749 0.00000 -0.79749 v5,v5c,v5x -0.79749 0.00000 -0.79749 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4830 E(BOTTOM)= -2.996 E(TOP)= -1.970 LOCAL ORBITAL :E1_0001: E( 1)= -0.4760 E(BOTTOM)= -1.482 E(TOP)= 0.530 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4150 E(BOTTOM)= 0.415 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6240 E(BOTTOM)= -1.128 E(TOP)= -0.120 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 199LOs: 30 RKM= 6.60 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4360514 -0.6315741 -0.5892702 -0.5892702 -0.5892702 :EIG00006: -0.5331349 0.3050791 0.3050791 0.3050791 0.5347849 :EIG00011: 0.5347849 0.5347849 0.8541507 0.8541507 0.8541507 :EIG00016: 0.8910824 0.9222218 0.9222218 0.9222218 1.0129225 :EIG00021: 1.0304127 1.0304127 1.5577843 1.5577843 1.5577843 :EIG00026: 1.7716390 1.7716390 1.7716390 2.1602720 2.4943096 :EIG00031: 2.4943096 2.5492261 2.5492261 2.5492261 3.0166087 :EIG00036: 3.0166087 3.0166087 3.1453767 3.1453767 3.1453767 :EIG00041: 3.2422728 3.5472663 3.5472663 3.6865271 3.6865271 :EIG00046: 3.6865271 3.6878063 3.6878063 3.6878063 3.7046781 :EIG00051: 3.7046781 3.8236246 4.0086630 4.0187371 4.0187371 :EIG00056: 4.0187371 4.0877586 4.0877586 4.0877586 4.2711334 :EIG00061: 4.2711334 4.2711334 4.4129922 4.4129922 4.4129922 :EIG00066: 4.7116831 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.08250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.4360514 -2.4360514 -1.1061262 -1.1061262 -0.6315741 -0.6315741 -0.5331384 -0.5331384 -0.4314074 -0.4314074 -0.4314074 -0.4314074 0.3026022 0.3026022 0.3026022 0.3026022 0.3093019 0.3093019 0.5295429 0.5295429 0.5359525 0.5359525 0.5359525 0.5359525 0.8268896 0.8268896 0.8465772 0.8465772 0.8465772 0.8465772 0.9085664 0.9085664 0.9258052 0.9258052 0.9258052 0.9258052 0.9386405 0.9386405 1.0129225 1.0129225 1.0287000 1.0287000 1.0287000 1.0287000 1.5457402 1.5457402 1.5457402 1.5457402 1.5827940 1.5827940 1.6793495 1.6793495 1.8000814 1.8000814 1.8000814 1.8000814 2.1602720 2.1602720 2.4917160 2.4917160 2.4917160 2.4917160 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.309302 0.526606 1.00000000 :BAN00019: 19 0.421138 0.534811 1.00000000 :BAN00020: 20 0.421138 0.534811 1.00000000 :BAN00021: 21 0.496231 0.559725 1.00000000 :BAN00022: 22 0.496231 0.559725 1.00000000 :BAN00023: 23 0.530559 0.594003 1.00000000 :BAN00024: 24 0.530559 0.594003 1.00000000 :BAN00025: 25 0.778076 0.826890 0.94003492 :BAN00026: 26 0.778076 0.826890 0.94003492 :BAN00027: 27 0.811066 0.846577 0.05996507 :BAN00028: 28 0.811066 0.846577 0.05996507 :BAN00029: 29 0.822499 0.846577 0.00000000 :BAN00030: 30 0.822499 0.846577 0.00000000 :BAN00031: 31 0.846201 0.908884 0.00000000 :BAN00032: 32 0.846201 0.908884 0.00000000 :BAN00033: 33 0.874540 0.925805 0.00000000 Energy to separate low and high energystates: 0.72808 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 1.31828 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 26.000 :FER : F E R M I - ENERGY = 0.84716 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.817412 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9879 5.2229 0.4934 2.0982 0.0000 0.0000 0.0000 0.1089 0.4010 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9872 -2.3253 5.2206 -0.6113 0.4886 0.3648 0.2915 0.4183 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0007 0.8441 0.0023 0.8427 0.0048 0.8872 1.8067 0.8403 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.513312 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8597 4.5711 0.0585 0.0171 0.0000 0.0000 0.0000 0.0194 0.0559 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8569 -0.5687 4.5503 0.4332 0.0501 -0.1640 0.0144 -0.2880 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0028 0.8574 0.0208 0.8551 0.0084 0.8340 0.0027 0.8453 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.020396 :SUM : SUM OF EIGENVALUES = -7.840489502 ---------- Eorb.dat -------------- :EORB 0.0 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.753172577 Ry :2S 001: 2S -1588.954738814 Ry :2PP001: 2P* -1531.684651425 Ry :2P 001: 2P -1250.198572040 Ry :3S 001: 3S -400.351220904 Ry :3PP001: 3P* -374.422004970 Ry :3P 001: 3P -309.561234677 Ry :3DD001: 3D* -268.693742912 Ry :3D 001: 3D -255.544019603 Ry :4S 001: 4S -101.279360911 Ry :4PP001: 4P* -89.615937256 Ry :4P 001: 4P -72.706210562 Ry :4DD001: 4D* -54.188220931 Ry :4D 001: 4D -51.080476793 Ry :5S 001: 5S -21.722714421 Ry :5PP001: 5P* -17.202887618 Ry :5P 001: 5P -13.200635070 Ry :4FF001: 4F* -26.753076014 Ry :4F 001: 4F -25.943472451 Ry :5DD001: 5D* -6.596411951 Ry :5D 001: 5D -6.001044373 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.400154393 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3526.489644 0.000000 7235098.166611 7238624.656255 :RTO002: 2 15.069026 0.000000 304.052706 319.121732 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1756907 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8121877 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5133124 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.01450 0.99987 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1598710 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8186016 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5107637 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0051138 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0020042 :DIS : CHARGE DISTANCE ( 0.0051138 for atom 1 spin 1) 0.0030407 :BIG check (qbig,qrms,qtot) 0.170D-02 0.239D-02 0.304D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.55560 DISTAN 0.0003715 :CHARG: CLM CHARGE TOTAL 14.60465 DISTAN 0.0010211 :REDuction and DMIX in Broyd: 1.0939 0.2000 :INFO : Dynamic rescale 0.297D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.7426 Expected 0.9198 Next 0.8777 All 0.9345 :INFO : Bounds 0.277D-01 0.200D+00 0.114D+00 0.277D-01 :DIRM : MEMORY 2/8 RESCALE 2.970 RED 0.743 PRED 0.920 NEXT 0.878 :INFO : DMIXM and Projections 0.277D-01 0.878D+00 :DIRP : |BROYD|= 0.105D-02 |PRATT|= 0.169D-03 ANGLE= 153.0 DEGREES :DIRB : |BROYD|= 0.553D-02 |PRATT|= 0.132D-02 ANGLE= 173.1 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1595874 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8193623 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5105252 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56471.582490 ------- UO2.scf0 -------- --------- :ITE183:183. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.12921E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74208E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4501621E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4501621E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5014905E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5014905E-02 :DEN : DENSITY INTEGRALS = -20897.828951 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76770 -2.76770 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.41845 -2.76770 -0.65075 v5,v5c,v5x -3.41845 -2.76770 -0.65075 :VZERY:v0,v0c,v0x -0.79747 0.00000 -0.79747 v5,v5c,v5x -0.79747 0.00000 -0.79747 :VZERX:v0,v0c,v0x -0.79747 0.00000 -0.79747 v5,v5c,v5x -0.79747 0.00000 -0.79747 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4825 E(BOTTOM)= -2.996 E(TOP)= -1.969 LOCAL ORBITAL :E1_0001: E( 1)= -0.4760 E(BOTTOM)= -1.482 E(TOP)= 0.530 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4150 E(BOTTOM)= 0.415 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6250 E(BOTTOM)= -1.128 E(TOP)= -0.122 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 199LOs: 30 RKM= 6.60 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4356955 -0.6317831 -0.5890258 -0.5890258 -0.5890258 :EIG00006: -0.5333748 0.3049286 0.3049286 0.3049286 0.5346770 :EIG00011: 0.5346770 0.5346770 0.8545711 0.8545711 0.8545711 :EIG00016: 0.8915039 0.9225065 0.9225065 0.9225065 1.0128409 :EIG00021: 1.0304781 1.0304781 1.5577676 1.5577676 1.5577676 :EIG00026: 1.7716260 1.7716260 1.7716260 2.1602526 2.4943139 :EIG00031: 2.4943139 2.5491555 2.5491555 2.5491555 3.0166249 :EIG00036: 3.0166249 3.0166249 3.1454331 3.1454331 3.1454331 :EIG00041: 3.2422280 3.5473086 3.5473086 3.6865346 3.6865346 :EIG00046: 3.6865346 3.6877727 3.6877727 3.6877727 3.7045452 :EIG00051: 3.7045452 3.8236467 4.0086678 4.0186501 4.0186501 :EIG00056: 4.0186501 4.0877103 4.0877103 4.0877103 4.2711615 :EIG00061: 4.2711615 4.2711615 4.4130870 4.4130870 4.4130870 :EIG00066: 4.7117174 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.08250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.4356955 -2.4356955 -1.1058251 -1.1058251 -0.6317831 -0.6317831 -0.5333783 -0.5333783 -0.4311830 -0.4311830 -0.4311830 -0.4311830 0.3024534 0.3024534 0.3024534 0.3024534 0.3091489 0.3091489 0.5294124 0.5294124 0.5358601 0.5358601 0.5358601 0.5358601 0.8273169 0.8273169 0.8469704 0.8469704 0.8469704 0.8469704 0.9089828 0.9089828 0.9261079 0.9261079 0.9261079 0.9261079 0.9389336 0.9389336 1.0128409 1.0128409 1.0287657 1.0287657 1.0287657 1.0287657 1.5457256 1.5457256 1.5457256 1.5457256 1.5827725 1.5827725 1.6793534 1.6793534 1.8000634 1.8000634 1.8000634 1.8000634 2.1602526 2.1602526 2.4917155 2.4917155 2.4917155 2.4917155 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.309149 0.526516 1.00000000 :BAN00019: 19 0.420995 0.534612 1.00000000 :BAN00020: 20 0.420995 0.534612 1.00000000 :BAN00021: 21 0.496108 0.559573 1.00000000 :BAN00022: 22 0.496108 0.559573 1.00000000 :BAN00023: 23 0.530460 0.593836 1.00000000 :BAN00024: 24 0.530460 0.593836 1.00000000 :BAN00025: 25 0.778466 0.827317 0.93999730 :BAN00026: 26 0.778466 0.827317 0.93999730 :BAN00027: 27 0.811442 0.846970 0.06000269 :BAN00028: 28 0.811442 0.846970 0.06000269 :BAN00029: 29 0.822868 0.846970 0.00000000 :BAN00030: 30 0.822868 0.846970 0.00000000 :BAN00031: 31 0.846552 0.909291 0.00000000 :BAN00032: 32 0.846552 0.909291 0.00000000 :BAN00033: 33 0.874908 0.926108 0.00000000 Energy to separate low and high energystates: 0.72847 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 1.31866 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 26.000 :FER : F E R M I - ENERGY = 0.84716 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.815916 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9878 5.2225 0.4929 2.0975 0.0000 0.0000 0.0000 0.1088 0.4007 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9871 -2.3250 5.2203 -0.6111 0.4882 0.3645 0.2911 0.4182 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0007 0.8444 0.0023 0.8430 0.0048 0.8875 1.8064 0.8406 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.511937 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8598 4.5697 0.0585 0.0171 0.0000 0.0000 0.0000 0.0194 0.0559 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8570 -0.5689 4.5489 0.4330 0.0501 -0.1642 0.0144 -0.2882 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0028 0.8576 0.0208 0.8554 0.0084 0.8343 0.0027 0.8455 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.015419 :SUM : SUM OF EIGENVALUES = -7.846307396 ---------- Eorb.dat -------------- :EORB 0.0 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.752282986 Ry :2S 001: 2S -1588.953844570 Ry :2PP001: 2P* -1531.683758170 Ry :2P 001: 2P -1250.197677940 Ry :3S 001: 3S -400.350336504 Ry :3PP001: 3P* -374.421118688 Ry :3P 001: 3P -309.560353641 Ry :3DD001: 3D* -268.692855799 Ry :3D 001: 3D -255.543133680 Ry :4S 001: 4S -101.278543466 Ry :4PP001: 4P* -89.615119244 Ry :4P 001: 4P -72.705405562 Ry :4DD001: 4D* -54.187414381 Ry :4D 001: 4D -51.079673979 Ry :5S 001: 5S -21.722010386 Ry :5PP001: 5P* -17.202194223 Ry :5P 001: 5P -13.199972894 Ry :4FF001: 4F* -26.752266727 Ry :4F 001: 4F -25.942665116 Ry :5DD001: 5D* -6.595789925 Ry :5D 001: 5D -6.000434434 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.400596973 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3526.220842 0.000000 7235098.016480 7238624.237322 :RTO002: 2 15.070103 0.000000 304.052874 319.122977 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1749602 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8106909 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5119370 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00953 0.99991 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1595874 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8193623 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5105252 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0067502 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012808 :DIS : CHARGE DISTANCE ( 0.0067502 for atom 1 spin 1) 0.0031039 :BIG check (qbig,qrms,qtot) 0.225D-02 0.285D-02 0.310D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.55506 DISTAN 0.0013616 :CHARG: CLM CHARGE TOTAL 14.60466 DISTAN 0.0012676 :REDuction and DMIX in Broyd: 1.0938 0.2000 :INFO : Dynamic rescale 0.292D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 2.7364 Expected 0.8777 Next 0.1591 All 1.3154 :INFO : Bounds 0.210D-01 0.200D+00 0.629D+00 0.210D-01 :DIRM : MEMORY 3/8 RESCALE 2.922 RED 2.736 PRED 0.878 NEXT 0.159 :INFO : DMIXM and Projections 0.210D-01 0.159D+00 :DIRP : |BROYD|= 0.733D-02 |PRATT|= 0.464D-03 ANGLE= 166.4 DEGREES :DIRB : |BROYD|= 0.934D-02 |PRATT|= 0.132D-02 ANGLE= 123.5 DEGREES MSEC1 MIXING SCHEME WITH 0.021 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1577309 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8199532 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5111579 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56471.588317 ------- UO2.scf0 -------- --------- :ITE184:184. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.12891E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74180E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4501859E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4501859E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5014326E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5014326E-02 :DEN : DENSITY INTEGRALS = -20897.870872 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76723 -2.76723 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.41782 -2.76723 -0.65059 v5,v5c,v5x -3.41782 -2.76723 -0.65059 :VZERY:v0,v0c,v0x -0.79732 0.00000 -0.79732 v5,v5c,v5x -0.79732 0.00000 -0.79732 :VZERX:v0,v0c,v0x -0.79732 0.00000 -0.79732 v5,v5c,v5x -0.79732 0.00000 -0.79732 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4825 E(BOTTOM)= -2.996 E(TOP)= -1.969 LOCAL ORBITAL :E1_0001: E( 1)= -0.4760 E(BOTTOM)= -1.482 E(TOP)= 0.530 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4150 E(BOTTOM)= 0.415 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6240 E(BOTTOM)= -1.128 E(TOP)= -0.120 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 199LOs: 30 RKM= 6.60 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4357160 -0.6317877 -0.5891217 -0.5891217 -0.5891217 :EIG00006: -0.5333500 0.3048608 0.3048608 0.3048608 0.5346632 :EIG00011: 0.5346632 0.5346632 0.8546103 0.8546103 0.8546103 :EIG00016: 0.8915670 0.9225664 0.9225664 0.9225664 1.0126240 :EIG00021: 1.0302781 1.0302781 1.5577265 1.5577265 1.5577265 :EIG00026: 1.7714023 1.7714023 1.7714023 2.1600270 2.4941210 :EIG00031: 2.4941210 2.5489617 2.5489617 2.5489617 3.0164948 :EIG00036: 3.0164948 3.0164948 3.1452366 3.1452366 3.1452366 :EIG00041: 3.2421159 3.5470628 3.5470628 3.6863063 3.6863063 :EIG00046: 3.6863063 3.6875990 3.6875990 3.6875990 3.7043610 :EIG00051: 3.7043610 3.8234624 4.0084133 4.0184083 4.0184083 :EIG00056: 4.0184083 4.0874640 4.0874640 4.0874640 4.2709429 :EIG00061: 4.2709429 4.2709429 4.4128706 4.4128706 4.4128706 :EIG00066: 4.7115153 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.08250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.4357160 -2.4357160 -1.1058869 -1.1058869 -0.6317877 -0.6317877 -0.5333535 -0.5333535 -0.4312892 -0.4312892 -0.4312892 -0.4312892 0.3023849 0.3023849 0.3023849 0.3023849 0.3090823 0.3090823 0.5294015 0.5294015 0.5358449 0.5358449 0.5358449 0.5358449 0.8273656 0.8273656 0.8470158 0.8470158 0.8470158 0.8470158 0.9090376 0.9090376 0.9261640 0.9261640 0.9261640 0.9261640 0.9389841 0.9389841 1.0126240 1.0126240 1.0285665 1.0285665 1.0285665 1.0285665 1.5456844 1.5456844 1.5456844 1.5456844 1.5827302 1.5827302 1.6791329 1.6791329 1.7998399 1.7998399 1.7998399 1.7998399 2.1600270 2.1600270 2.4915231 2.4915231 2.4915231 2.4915231 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.309082 0.526501 1.00000000 :BAN00019: 19 0.420959 0.534606 1.00000000 :BAN00020: 20 0.420959 0.534606 1.00000000 :BAN00021: 21 0.496069 0.559577 1.00000000 :BAN00022: 22 0.496069 0.559577 1.00000000 :BAN00023: 23 0.530438 0.593849 1.00000000 :BAN00024: 24 0.530438 0.593849 1.00000000 :BAN00025: 25 0.778486 0.827366 0.93997545 :BAN00026: 26 0.778486 0.827366 0.93997545 :BAN00027: 27 0.811464 0.847016 0.06002454 :BAN00028: 28 0.811464 0.847016 0.06002454 :BAN00029: 29 0.822897 0.847016 0.00000000 :BAN00030: 30 0.822897 0.847016 0.00000000 :BAN00031: 31 0.846560 0.909344 0.00000000 :BAN00032: 32 0.846560 0.909344 0.00000000 :BAN00033: 33 0.874933 0.926164 0.00000000 Energy to separate low and high energystates: 0.72849 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 1.31870 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 26.000 :FER : F E R M I - ENERGY = 0.84716 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.816028 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9878 5.2225 0.4932 2.0975 0.0000 0.0000 0.0000 0.1089 0.4008 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9871 -2.3249 5.2202 -0.6112 0.4884 0.3645 0.2912 0.4181 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0007 0.8444 0.0023 0.8430 0.0048 0.8876 1.8063 0.8406 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.511433 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8597 4.5692 0.0585 0.0171 0.0000 0.0000 0.0000 0.0195 0.0559 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8569 -0.5689 4.5484 0.4330 0.0501 -0.1641 0.0144 -0.2881 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0028 0.8577 0.0208 0.8554 0.0084 0.8343 0.0027 0.8456 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.015450 :SUM : SUM OF EIGENVALUES = -7.848097833 ---------- Eorb.dat -------------- :EORB 0.0 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.751476447 Ry :2S 001: 2S -1588.953075682 Ry :2PP001: 2P* -1531.682979884 Ry :2P 001: 2P -1250.196908685 Ry :3S 001: 3S -400.349648201 Ry :3PP001: 3P* -374.420422597 Ry :3P 001: 3P -309.559673873 Ry :3DD001: 3D* -268.692156904 Ry :3D 001: 3D -255.542439617 Ry :4S 001: 4S -101.278001287 Ry :4PP001: 4P* -89.614575466 Ry :4P 001: 4P -72.704888214 Ry :4DD001: 4D* -54.186893831 Ry :4D 001: 4D -51.079161151 Ry :5S 001: 5S -21.721680221 Ry :5PP001: 5P* -17.201878205 Ry :5P 001: 5P -13.199697948 Ry :4FF001: 4F* -26.751744760 Ry :4F 001: 4F -25.942147047 Ry :5DD001: 5D* -6.595560718 Ry :5D 001: 5D -6.000218819 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.400250209 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3526.097694 0.000000 7235097.701178 7238623.798872 :RTO002: 2 15.068629 0.000000 304.052673 319.121302 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1758877 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8108011 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5114328 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00955 0.99991 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1577309 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8199532 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5111579 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0071866 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002873 :DIS : CHARGE DISTANCE ( 0.0071866 for atom 1 spin 1) 0.0025871 :BIG check (qbig,qrms,qtot) 0.240D-02 0.294D-02 0.259D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.54943 DISTAN 0.0018164 :CHARG: CLM CHARGE TOTAL 14.60469 DISTAN 0.0013546 :REDuction and DMIX in Broyd: 1.0941 0.2000 :INFO : Dynamic rescale 0.282D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 1.2086 Expected 0.1591 Next 0.1158 All 1.1027 :INFO : Bounds 0.191D-01 0.200D+00 0.863D+00 0.191D-01 :DIRM : MEMORY 4/8 RESCALE 2.820 RED 1.209 PRED 0.159 NEXT 0.116 :INFO : DMIXM and Projections 0.191D-01 0.116D+00 :DIRP : |BROYD|= 0.444D-02 |PRATT|= 0.542D-03 ANGLE= 13.5 DEGREES :DIRB : |BROYD|= 0.576D-02 |PRATT|= 0.131D-02 ANGLE= 70.8 DEGREES MSEC1 MIXING SCHEME WITH 0.019 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1588415 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8198936 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5106325 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56471.589130 ------- UO2.scf0 -------- --------- :ITE185:185. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.12912E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74194E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4501674E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4501674E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5015539E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5015539E-02 :DEN : DENSITY INTEGRALS = -20897.871027 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76738 -2.76738 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.41807 -2.76738 -0.65069 v5,v5c,v5x -3.41807 -2.76738 -0.65069 :VZERY:v0,v0c,v0x -0.79741 0.00000 -0.79741 v5,v5c,v5x -0.79741 0.00000 -0.79741 :VZERX:v0,v0c,v0x -0.79741 0.00000 -0.79741 v5,v5c,v5x -0.79741 0.00000 -0.79741 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4825 E(BOTTOM)= -2.996 E(TOP)= -1.969 LOCAL ORBITAL :E1_0001: E( 1)= -0.4760 E(BOTTOM)= -1.482 E(TOP)= 0.530 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4150 E(BOTTOM)= 0.415 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6250 E(BOTTOM)= -1.128 E(TOP)= -0.122 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 199LOs: 30 RKM= 6.60 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4355412 -0.6318707 -0.5889466 -0.5889466 -0.5889466 :EIG00006: -0.5334657 0.3048447 0.3048447 0.3048447 0.5346306 :EIG00011: 0.5346306 0.5346306 0.8547748 0.8547748 0.8547748 :EIG00016: 0.8917164 0.9226581 0.9226581 0.9226581 1.0127359 :EIG00021: 1.0304426 1.0304426 1.5577519 1.5577519 1.5577519 :EIG00026: 1.7715485 1.7715485 1.7715485 2.1601720 2.4942540 :EIG00031: 2.4942540 2.5490630 2.5490630 2.5490630 3.0165929 :EIG00036: 3.0165929 3.0165929 3.1453956 3.1453956 3.1453956 :EIG00041: 3.2421751 3.5472476 3.5472476 3.6864638 3.6864638 :EIG00046: 3.6864638 3.6877033 3.6877033 3.6877033 3.7044284 :EIG00051: 3.7044284 3.8235980 4.0085877 4.0185341 4.0185341 :EIG00056: 4.0185341 4.0876092 4.0876092 4.0876092 4.2711038 :EIG00061: 4.2711038 4.2711038 4.4130610 4.4130610 4.4130610 :EIG00066: 4.7116688 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.08250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.4355412 -2.4355412 -1.1057091 -1.1057091 -0.6318707 -0.6318707 -0.5334692 -0.5334692 -0.4311162 -0.4311162 -0.4311162 -0.4311162 0.3023699 0.3023699 0.3023699 0.3023699 0.3090642 0.3090642 0.5293570 0.5293570 0.5358200 0.5358200 0.5358200 0.5358200 0.8275269 0.8275269 0.8471643 0.8471643 0.8471643 0.8471643 0.9091902 0.9091902 0.9262661 0.9262661 0.9262661 0.9262661 0.9390855 0.9390855 1.0127359 1.0127359 1.0287305 1.0287305 1.0287305 1.0287305 1.5457108 1.5457108 1.5457108 1.5457108 1.5827543 1.5827543 1.6792843 1.6792843 1.7999839 1.7999839 1.7999839 1.7999839 2.1601720 2.1601720 2.4916537 2.4916537 2.4916537 2.4916537 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.309064 0.526477 1.00000000 :BAN00019: 19 0.420925 0.534528 1.00000000 :BAN00020: 20 0.420925 0.534528 1.00000000 :BAN00021: 21 0.496046 0.559514 1.00000000 :BAN00022: 22 0.496046 0.559514 1.00000000 :BAN00023: 23 0.530414 0.593773 1.00000000 :BAN00024: 24 0.530414 0.593773 1.00000000 :BAN00025: 25 0.778649 0.827527 0.93997343 :BAN00026: 26 0.778649 0.827527 0.93997343 :BAN00027: 27 0.811620 0.847164 0.06002656 :BAN00028: 28 0.811620 0.847164 0.06002656 :BAN00029: 29 0.823045 0.847164 0.00000000 :BAN00030: 30 0.823045 0.847164 0.00000000 :BAN00031: 31 0.846714 0.909494 0.00000000 :BAN00032: 32 0.846714 0.909494 0.00000000 :BAN00033: 33 0.875084 0.926266 0.00000000 Energy to separate low and high energystates: 0.72865 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 1.31885 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 26.000 :FER : F E R M I - ENERGY = 0.84716 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.815331 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9878 5.2224 0.4928 2.0972 0.0000 0.0000 0.0000 0.1088 0.4006 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9871 -2.3248 5.2201 -0.6111 0.4881 0.3644 0.2910 0.4182 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0007 0.8445 0.0023 0.8431 0.0048 0.8876 1.8063 0.8408 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.511242 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8598 4.5689 0.0585 0.0171 0.0000 0.0000 0.0000 0.0194 0.0559 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8570 -0.5690 4.5481 0.4329 0.0501 -0.1641 0.0144 -0.2882 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0028 0.8578 0.0208 0.8555 0.0084 0.8344 0.0027 0.8457 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.013499 :SUM : SUM OF EIGENVALUES = -7.848915902 ---------- Eorb.dat -------------- :EORB 0.0 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.751599289 Ry :2S 001: 2S -1588.953172281 Ry :2PP001: 2P* -1531.683082954 Ry :2P 001: 2P -1250.197005584 Ry :3S 001: 3S -400.349697564 Ry :3PP001: 3P* -374.420476110 Ry :3P 001: 3P -309.559719272 Ry :3DD001: 3D* -268.692211838 Ry :3D 001: 3D -255.542491987 Ry :4S 001: 4S -101.277986861 Ry :4PP001: 4P* -89.614561810 Ry :4P 001: 4P -72.704863387 Ry :4DD001: 4D* -54.186870357 Ry :4D 001: 4D -51.079134380 Ry :5S 001: 5S -21.721579549 Ry :5PP001: 5P* -17.201773085 Ry :5P 001: 5P -13.199580056 Ry :4FF001: 4F* -26.751720951 Ry :4F 001: 4F -25.942121604 Ry :5DD001: 5D* -6.595430912 Ry :5D 001: 5D -6.000085539 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.400660172 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3526.061454 0.000000 7235097.837494 7238623.898948 :RTO002: 2 15.070070 0.000000 304.052869 319.122939 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1750159 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8101041 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5112419 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00760 0.99993 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1588415 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8198936 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5106325 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0075930 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007508 :DIS : CHARGE DISTANCE ( 0.0075930 for atom 1 spin 1) 0.0030315 :BIG check (qbig,qrms,qtot) 0.253D-02 0.313D-02 0.303D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.55301 DISTAN 0.0019513 :CHARG: CLM CHARGE TOTAL 14.60467 DISTAN 0.0014159 :REDuction and DMIX in Broyd: 1.0938 0.2000 :INFO : Dynamic rescale 0.275D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 1.0599 Expected 0.1158 Next 0.0904 All 1.0500 :INFO : Bounds 0.182D-01 0.200D+00 0.111D+01 0.182D-01 :DIRM : MEMORY 5/8 RESCALE 2.750 RED 1.060 PRED 0.116 NEXT 0.090 :INFO : DMIXM and Projections 0.182D-01 0.904D-01 :DIRP : |BROYD|= 0.178D-02 |PRATT|= 0.540D-03 ANGLE= 152.5 DEGREES :DIRB : |BROYD|= 0.411D-02 |PRATT|= 0.131D-02 ANGLE= 57.2 DEGREES MSEC1 MIXING SCHEME WITH 0.018 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1585919 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8195053 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5109514 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56471.590738 ------- UO2.scf0 -------- --------- :ITE186:186. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.12901E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74193E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4501437E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4501437E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5013363E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5013363E-02 :DEN : DENSITY INTEGRALS = -20897.827260 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76748 -2.76748 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.41814 -2.76748 -0.65066 v5,v5c,v5x -3.41814 -2.76748 -0.65066 :VZERY:v0,v0c,v0x -0.79739 0.00000 -0.79739 v5,v5c,v5x -0.79739 0.00000 -0.79739 :VZERX:v0,v0c,v0x -0.79739 0.00000 -0.79739 v5,v5c,v5x -0.79739 0.00000 -0.79739 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4825 E(BOTTOM)= -2.996 E(TOP)= -1.969 LOCAL ORBITAL :E1_0001: E( 1)= -0.4760 E(BOTTOM)= -1.482 E(TOP)= 0.530 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4150 E(BOTTOM)= 0.415 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6240 E(BOTTOM)= -1.128 E(TOP)= -0.120 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 199LOs: 30 RKM= 6.60 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4358351 -0.6317705 -0.5891726 -0.5891726 -0.5891726 :EIG00006: -0.5333402 0.3048959 0.3048959 0.3048959 0.5346583 :EIG00011: 0.5346583 0.5346583 0.8544420 0.8544420 0.8544420 :EIG00016: 0.8913856 0.9224216 0.9224216 0.9224216 1.0127139 :EIG00021: 1.0303271 1.0303271 1.5577109 1.5577109 1.5577109 :EIG00026: 1.7714791 1.7714791 1.7714791 2.1601029 2.4941820 :EIG00031: 2.4941820 2.5490394 2.5490394 2.5490394 3.0165152 :EIG00036: 3.0165152 3.0165152 3.1452813 3.1452813 3.1452813 :EIG00041: 3.2421396 3.5471371 3.5471371 3.6863852 3.6863852 :EIG00046: 3.6863852 3.6876572 3.6876572 3.6876572 3.7044513 :EIG00051: 3.7044513 3.8235111 4.0084985 4.0185119 4.0185119 :EIG00056: 4.0185119 4.0875634 4.0875634 4.0875634 4.2710070 :EIG00061: 4.2710070 4.2710070 4.4129045 4.4129045 4.4129045 :EIG00066: 4.7115644 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.08250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.4358351 -2.4358351 -1.1059702 -1.1059702 -0.6317705 -0.6317705 -0.5333437 -0.5333437 -0.4313296 -0.4313296 -0.4313296 -0.4313296 0.3024199 0.3024199 0.3024199 0.3024199 0.3091174 0.3091174 0.5294009 0.5294009 0.5358368 0.5358368 0.5358368 0.5358368 0.8271902 0.8271902 0.8468510 0.8468510 0.8468510 0.8468510 0.9088621 0.9088621 0.9260167 0.9260167 0.9260167 0.9260167 0.9388422 0.9388422 1.0127139 1.0127139 1.0286149 1.0286149 1.0286149 1.0286149 1.5456684 1.5456684 1.5456684 1.5456684 1.5827165 1.5827165 1.6792046 1.6792046 1.7999176 1.7999176 1.7999176 1.7999176 2.1601029 2.1601029 2.4915849 2.4915849 2.4915849 2.4915849 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.309117 0.526493 1.00000000 :BAN00019: 19 0.420975 0.534621 1.00000000 :BAN00020: 20 0.420975 0.534621 1.00000000 :BAN00021: 21 0.496081 0.559574 1.00000000 :BAN00022: 22 0.496081 0.559574 1.00000000 :BAN00023: 23 0.530435 0.593845 1.00000000 :BAN00024: 24 0.530435 0.593845 1.00000000 :BAN00025: 25 0.778335 0.827190 0.93999621 :BAN00026: 26 0.778335 0.827190 0.93999621 :BAN00027: 27 0.811316 0.846851 0.06000379 :BAN00028: 28 0.811316 0.846851 0.06000379 :BAN00029: 29 0.822747 0.846851 0.00000000 :BAN00030: 30 0.822747 0.846851 0.00000000 :BAN00031: 31 0.846426 0.909172 0.00000000 :BAN00032: 32 0.846426 0.909172 0.00000000 :BAN00033: 33 0.874786 0.926017 0.00000000 Energy to separate low and high energystates: 0.72834 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 1.31854 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 26.000 :FER : F E R M I - ENERGY = 0.84716 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.817252 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9878 5.2225 0.4931 2.0986 0.0000 0.0000 0.0000 0.1089 0.4008 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9871 -2.3251 5.2203 -0.6113 0.4884 0.3645 0.2913 0.4182 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0007 0.8443 0.0023 0.8429 0.0048 0.8875 1.8074 0.8405 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.511536 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8597 4.5693 0.0585 0.0171 0.0000 0.0000 0.0000 0.0194 0.0559 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8569 -0.5689 4.5484 0.4330 0.0501 -0.1642 0.0144 -0.2882 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0028 0.8575 0.0208 0.8553 0.0084 0.8342 0.0027 0.8454 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.016543 :SUM : SUM OF EIGENVALUES = -7.847375035 ---------- Eorb.dat -------------- :EORB 0.0 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.752207073 Ry :2S 001: 2S -1588.953786223 Ry :2PP001: 2P* -1531.683695509 Ry :2P 001: 2P -1250.197619385 Ry :3S 001: 3S -400.350308745 Ry :3PP001: 3P* -374.421088276 Ry :3P 001: 3P -309.560328359 Ry :3DD001: 3D* -268.692824506 Ry :3D 001: 3D -255.543104024 Ry :4S 001: 4S -101.278555650 Ry :4PP001: 4P* -89.615130954 Ry :4P 001: 4P -72.705424443 Ry :4DD001: 4D* -54.187432469 Ry :4D 001: 4D -51.079694207 Ry :5S 001: 5S -21.722081799 Ry :5PP001: 5P* -17.202269032 Ry :5P 001: 5P -13.200057504 Ry :4FF001: 4F* -26.752285256 Ry :4F 001: 4F -25.942684703 Ry :5DD001: 5D* -6.595884352 Ry :5D 001: 5D -6.000531754 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.400386931 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3526.233633 0.000000 7235097.924074 7238624.157708 :RTO002: 2 15.069174 0.000000 304.052797 319.121971 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1755503 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8120268 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5115359 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.01065 0.99990 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1585919 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8195053 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5109514 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0058323 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005963 :DIS : CHARGE DISTANCE ( 0.0058323 for atom 1 spin 1) 0.0023416 :BIG check (qbig,qrms,qtot) 0.194D-02 0.241D-02 0.234D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.55147 DISTAN 0.0013895 :CHARG: CLM CHARGE TOTAL 14.60467 DISTAN 0.0010876 :REDuction and DMIX in Broyd: 1.0952 0.2000 :INFO : Dynamic rescale 0.272D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.7406 Expected 0.0904 Next 0.0934 All 0.7591 :INFO : Bounds 0.239D-01 0.200D+00 0.107D+01 0.239D-01 :DIRM : MEMORY 6/8 RESCALE 2.720 RED 0.741 PRED 0.090 NEXT 0.093 :INFO : DMIXM and Projections 0.239D-01 0.934D-01 :DIRP : |BROYD|= 0.456D-02 |PRATT|= 0.501D-03 ANGLE= 153.6 DEGREES :DIRB : |BROYD|= 0.756D-02 |PRATT|= 0.131D-02 ANGLE= 68.3 DEGREES MSEC1 MIXING SCHEME WITH 0.024 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1579214 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8190132 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5115327 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56471.587882 ------- UO2.scf0 -------- --------- :ITE187:187. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.12878E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74185E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4500477E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4500477E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5008514E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5008514E-02 :DEN : DENSITY INTEGRALS = -20897.753131 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76746 -2.76746 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.41805 -2.76746 -0.65058 v5,v5c,v5x -3.41805 -2.76746 -0.65058 :VZERY:v0,v0c,v0x -0.79733 0.00000 -0.79733 v5,v5c,v5x -0.79733 0.00000 -0.79733 :VZERX:v0,v0c,v0x -0.79733 0.00000 -0.79733 v5,v5c,v5x -0.79733 0.00000 -0.79733 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4830 E(BOTTOM)= -2.996 E(TOP)= -1.970 LOCAL ORBITAL :E1_0001: E( 1)= -0.4760 E(BOTTOM)= -1.482 E(TOP)= 0.530 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4150 E(BOTTOM)= 0.415 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6240 E(BOTTOM)= -1.128 E(TOP)= -0.120 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 199LOs: 30 RKM= 6.60 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4363348 -0.6316812 -0.5895712 -0.5895712 -0.5895712 :EIG00006: -0.5332128 0.3049110 0.3049110 0.3049110 0.5346373 :EIG00011: 0.5346373 0.5346373 0.8538823 0.8538823 0.8538823 :EIG00016: 0.8908287 0.9220058 0.9220058 0.9220058 1.0126098 :EIG00021: 1.0300920 1.0300920 1.5575848 1.5575848 1.5575848 :EIG00026: 1.7713057 1.7713057 1.7713057 2.1599235 2.4940125 :EIG00031: 2.4940125 2.5489373 2.5489373 2.5489373 3.0163297 :EIG00036: 3.0163297 3.0163297 3.1450410 3.1450410 3.1450410 :EIG00041: 3.2420257 3.5469020 3.5469020 3.6862054 3.6862054 :EIG00046: 3.6862054 3.6875225 3.6875225 3.6875225 3.7044214 :EIG00051: 3.7044214 3.8233208 4.0082905 4.0184060 4.0184060 :EIG00056: 4.0184060 4.0874273 4.0874273 4.0874273 4.2707936 :EIG00061: 4.2707936 4.2707936 4.4125823 4.4125823 4.4125823 :EIG00066: 4.7113321 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.08250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.4363348 -2.4363348 -1.1064212 -1.1064212 -0.6316812 -0.6316812 -0.5332163 -0.5332163 -0.4317098 -0.4317098 -0.4317098 -0.4317098 0.3024332 0.3024332 0.3024332 0.3024332 0.3091354 0.3091354 0.5294043 0.5294043 0.5357993 0.5357993 0.5357993 0.5357993 0.8266244 0.8266244 0.8463203 0.8463203 0.8463203 0.8463203 0.9083094 0.9083094 0.9255819 0.9255819 0.9255819 0.9255819 0.9384165 0.9384165 1.0126098 1.0126098 1.0283798 1.0283798 1.0283798 1.0283798 1.5455400 1.5455400 1.5455400 1.5455400 1.5825950 1.5825950 1.6790175 1.6790175 1.7997484 1.7997484 1.7997485 1.7997485 2.1599235 2.1599235 2.4914196 2.4914196 2.4914196 2.4914196 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.309135 0.526453 1.00000000 :BAN00019: 19 0.420988 0.534697 1.00000000 :BAN00020: 20 0.420988 0.534697 1.00000000 :BAN00021: 21 0.496072 0.559602 1.00000000 :BAN00022: 22 0.496072 0.559602 1.00000000 :BAN00023: 23 0.530404 0.593892 1.00000000 :BAN00024: 24 0.530404 0.593892 1.00000000 :BAN00025: 25 0.777804 0.826624 0.94003073 :BAN00026: 26 0.777804 0.826624 0.94003073 :BAN00027: 27 0.810800 0.846320 0.05996926 :BAN00028: 28 0.810800 0.846320 0.05996926 :BAN00029: 29 0.822239 0.846320 0.00000000 :BAN00030: 30 0.822239 0.846320 0.00000000 :BAN00031: 31 0.845932 0.908629 0.00000000 :BAN00032: 32 0.845932 0.908629 0.00000000 :BAN00033: 33 0.874278 0.925582 0.00000000 Energy to separate low and high energystates: 0.72780 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 1.31801 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 26.000 :FER : F E R M I - ENERGY = 0.84716 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.820370 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9879 5.2228 0.4936 2.1010 0.0000 0.0000 0.0000 0.1090 0.4012 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9872 -2.3255 5.2206 -0.6117 0.4888 0.3646 0.2917 0.4182 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0007 0.8438 0.0023 0.8425 0.0048 0.8871 1.8093 0.8401 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.511909 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8597 4.5697 0.0585 0.0171 0.0000 0.0000 0.0000 0.0195 0.0559 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8569 -0.5688 4.5488 0.4330 0.0501 -0.1641 0.0144 -0.2882 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0028 0.8571 0.0209 0.8549 0.0084 0.8338 0.0027 0.8450 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.021293 :SUM : SUM OF EIGENVALUES = -7.847857826 ---------- Eorb.dat -------------- :EORB 0.0 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.753219368 Ry :2S 001: 2S -1588.954807326 Ry :2PP001: 2P* -1531.684714685 Ry :2P 001: 2P -1250.198640255 Ry :3S 001: 3S -400.351321123 Ry :3PP001: 3P* -374.422102704 Ry :3P 001: 3P -309.561336783 Ry :3DD001: 3D* -268.693839949 Ry :3D 001: 3D -255.544118162 Ry :4S 001: 4S -101.279490048 Ry :4PP001: 4P* -89.616066042 Ry :4P 001: 4P -72.706345023 Ry :4DD001: 4D* -54.188355042 Ry :4D 001: 4D -51.080612703 Ry :5S 001: 5S -21.722903062 Ry :5PP001: 5P* -17.203080207 Ry :5P 001: 5P -13.200839125 Ry :4FF001: 4F* -26.753211769 Ry :4F 001: 4F -25.943609071 Ry :5DD001: 5D* -6.596628238 Ry :5D 001: 5D -6.001264312 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.400083100 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3526.471404 0.000000 7235098.073648 7238624.545052 :RTO002: 2 15.067819 0.000000 304.052784 319.120603 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1764371 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8151460 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5119085 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.01540 0.99986 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1579214 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8190132 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5115327 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030474 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003479 :DIS : CHARGE DISTANCE ( 0.0030474 for atom 1 spin 1) 0.0012477 :BIG check (qbig,qrms,qtot) 0.102D-02 0.126D-02 0.125D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.54746 DISTAN 0.0006405 :CHARG: CLM CHARGE TOTAL 14.60467 DISTAN 0.0005645 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.272D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.4909 Expected 0.0934 Next 0.1698 All 0.5109 :INFO : Bounds 0.468D-01 0.200D+00 0.589D+00 0.468D-01 :DIRM : MEMORY 7/8 RESCALE 2.720 RED 0.491 PRED 0.093 NEXT 0.170 :INFO : DMIXM and Projections 0.468D-01 0.170D+00 :DIRP : |BROYD|= 0.380D-02 |PRATT|= 0.452D-03 ANGLE= 147.5 DEGREES :DIRB : |BROYD|= 0.467D-02 |PRATT|= 0.131D-02 ANGLE= 89.5 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1572571 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8189786 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5118821 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56471.584782 ------- UO2.scf0 -------- --------- :ITE188:188. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.12861E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74174E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4499718E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4499718E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5005363E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5005363E-02 :DEN : DENSITY INTEGRALS = -20897.728566 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76727 -2.76727 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.41779 -2.76727 -0.65052 v5,v5c,v5x -3.41779 -2.76727 -0.65052 :VZERY:v0,v0c,v0x -0.79727 0.00000 -0.79727 v5,v5c,v5x -0.79727 0.00000 -0.79727 :VZERX:v0,v0c,v0x -0.79727 0.00000 -0.79727 v5,v5c,v5x -0.79727 0.00000 -0.79727 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4835 E(BOTTOM)= -2.997 E(TOP)= -1.970 LOCAL ORBITAL :E1_0001: E( 1)= -0.4760 E(BOTTOM)= -1.482 E(TOP)= 0.530 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4150 E(BOTTOM)= 0.415 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6240 E(BOTTOM)= -1.128 E(TOP)= -0.120 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 199LOs: 30 RKM= 6.60 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4365470 -0.6316912 -0.5897597 -0.5897597 -0.5897597 :EIG00006: -0.5332056 0.3048666 0.3048666 0.3048666 0.5345875 :EIG00011: 0.5345875 0.5345875 0.8536569 0.8536569 0.8536569 :EIG00016: 0.8906068 0.9218323 0.9218323 0.9218323 1.0124974 :EIG00021: 1.0299441 1.0299441 1.5574936 1.5574936 1.5574936 :EIG00026: 1.7711708 1.7711708 1.7711708 2.1597796 2.4938882 :EIG00031: 2.4938882 2.5488326 2.5488326 2.5488326 3.0162034 :EIG00036: 3.0162034 3.0162034 3.1448872 3.1448872 3.1448872 :EIG00041: 3.2419263 3.5467429 3.5467429 3.6860723 3.6860723 :EIG00046: 3.6860723 3.6874101 3.6874101 3.6874101 3.7043439 :EIG00051: 3.7043439 3.8231890 4.0081331 4.0182892 4.0182892 :EIG00056: 4.0182892 4.0873031 4.0873031 4.0873031 4.2706462 :EIG00061: 4.2706462 4.2706462 4.4123845 4.4123845 4.4123845 :EIG00066: 4.7111757 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.08250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.4365470 -2.4365470 -1.1066227 -1.1066227 -0.6316912 -0.6316912 -0.5332091 -0.5332091 -0.4318936 -0.4318936 -0.4318936 -0.4318936 0.3023880 0.3023880 0.3023880 0.3023880 0.3090921 0.3090921 0.5293633 0.5293633 0.5357438 0.5357438 0.5357438 0.5357438 0.8263979 0.8263979 0.8461055 0.8461055 0.8461055 0.8461055 0.9080882 0.9080882 0.9254014 0.9254014 0.9254014 0.9254014 0.9382383 0.9382383 1.0124974 1.0124974 1.0282320 1.0282320 1.0282320 1.0282320 1.5454481 1.5454481 1.5454481 1.5454481 1.5825053 1.5825053 1.6788794 1.6788794 1.7996147 1.7996147 1.7996147 1.7996147 2.1597796 2.1597796 2.4912965 2.4912965 2.4912965 2.4912965 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.309092 0.526398 1.00000000 :BAN00019: 19 0.420947 0.534681 1.00000000 :BAN00020: 20 0.420947 0.534681 1.00000000 :BAN00021: 21 0.496023 0.559572 1.00000000 :BAN00022: 22 0.496023 0.559572 1.00000000 :BAN00023: 23 0.530350 0.593868 1.00000000 :BAN00024: 24 0.530350 0.593868 1.00000000 :BAN00025: 25 0.777585 0.826398 0.94004066 :BAN00026: 26 0.777585 0.826398 0.94004066 :BAN00027: 27 0.810587 0.846105 0.05995933 :BAN00028: 28 0.810587 0.846105 0.05995933 :BAN00029: 29 0.822030 0.846105 0.00000000 :BAN00030: 30 0.822030 0.846105 0.00000000 :BAN00031: 31 0.845724 0.908411 0.00000000 :BAN00032: 32 0.845724 0.908411 0.00000000 :BAN00033: 33 0.874068 0.925401 0.00000000 Energy to separate low and high energystates: 0.72759 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 1.31780 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 26.000 :FER : F E R M I - ENERGY = 0.84716 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.822367 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9879 5.2229 0.4937 2.1027 0.0000 0.0000 0.0000 0.1090 0.4013 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9872 -2.3257 5.2206 -0.6118 0.4890 0.3645 0.2919 0.4182 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0007 0.8436 0.0023 0.8424 0.0048 0.8869 1.8108 0.8399 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.511714 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8597 4.5695 0.0585 0.0171 0.0000 0.0000 0.0000 0.0195 0.0559 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8569 -0.5688 4.5486 0.4330 0.0501 -0.1642 0.0144 -0.2883 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0028 0.8569 0.0209 0.8547 0.0084 0.8336 0.0027 0.8448 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.023355 :SUM : SUM OF EIGENVALUES = -7.849278838 ---------- Eorb.dat -------------- :EORB 0.0 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.753503846 Ry :2S 001: 2S -1588.955101867 Ry :2PP001: 2P* -1531.685006844 Ry :2P 001: 2P -1250.198934621 Ry :3S 001: 3S -400.351624337 Ry :3PP001: 3P* -374.422405609 Ry :3P 001: 3P -309.561639565 Ry :3DD001: 3D* -268.694142894 Ry :3D 001: 3D -255.544421279 Ry :4S 001: 4S -101.279781614 Ry :4PP001: 4P* -89.616357669 Ry :4P 001: 4P -72.706634466 Ry :4DD001: 4D* -54.188644898 Ry :4D 001: 4D -51.080902006 Ry :5S 001: 5S -21.723181094 Ry :5PP001: 5P* -17.203356479 Ry :5P 001: 5P -13.201110217 Ry :4FF001: 4F* -26.753503229 Ry :4F 001: 4F -25.943900215 Ry :5DD001: 5D* -6.596891911 Ry :5D 001: 5D -6.001525751 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.399999470 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3526.518775 0.000000 7235098.086126 7238624.604901 :RTO002: 2 15.067177 0.000000 304.052810 319.119987 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1768927 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8171425 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5117137 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.01746 0.99984 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1572571 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8189786 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5118821 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014566 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001565 :DIS : CHARGE DISTANCE ( 0.0014566 for atom 1 spin 1) 0.0005899 :BIG check (qbig,qrms,qtot) 0.486D-03 0.601D-03 0.590D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.54410 DISTAN 0.0004275 :CHARG: CLM CHARGE TOTAL 14.60467 DISTAN 0.0002683 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.266D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.5794 Expected 0.1698 Next 0.2439 All 0.5012 :INFO : Bounds 0.935D-01 0.200D+00 0.410D+00 0.935D-01 :DIRM : MEMORY 8/8 RESCALE 2.660 RED 0.579 PRED 0.170 NEXT 0.244 :INFO : DMIXM and Projections 0.935D-01 0.244D+00 :DIRP : |BROYD|= 0.382D-02 |PRATT|= 0.589D-03 ANGLE= 134.8 DEGREES :DIRB : |BROYD|= 0.464D-02 |PRATT|= 0.130D-02 ANGLE= 93.9 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1566843 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8189405 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5121876 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56471.583791 ------- UO2.scf0 -------- --------- :ITE189:189. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.12846E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74164E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4498638E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4498638E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5000574E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5000574E-02 :DEN : DENSITY INTEGRALS = -20897.711304 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76701 -2.76701 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.41747 -2.76701 -0.65046 v5,v5c,v5x -3.41747 -2.76701 -0.65046 :VZERY:v0,v0c,v0x -0.79721 0.00000 -0.79721 v5,v5c,v5x -0.79721 0.00000 -0.79721 :VZERX:v0,v0c,v0x -0.79721 0.00000 -0.79721 v5,v5c,v5x -0.79721 0.00000 -0.79721 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4835 E(BOTTOM)= -2.997 E(TOP)= -1.970 LOCAL ORBITAL :E1_0001: E( 1)= -0.4760 E(BOTTOM)= -1.482 E(TOP)= 0.530 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4150 E(BOTTOM)= 0.415 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6240 E(BOTTOM)= -1.128 E(TOP)= -0.120 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 199LOs: 30 RKM= 6.60 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4367314 -0.6317034 -0.5899264 -0.5899264 -0.5899264 :EIG00006: -0.5332026 0.3048232 0.3048232 0.3048232 0.5345417 :EIG00011: 0.5345417 0.5345417 0.8534633 0.8534633 0.8534633 :EIG00016: 0.8904149 0.9216846 0.9216846 0.9216846 1.0123890 :EIG00021: 1.0298104 1.0298104 1.5574110 1.5574110 1.5574110 :EIG00026: 1.7710470 1.7710470 1.7710470 2.1596349 2.4937750 :EIG00031: 2.4937750 2.5487354 2.5487354 2.5487354 3.0160872 :EIG00036: 3.0160872 3.0160872 3.1447483 3.1447483 3.1447483 :EIG00041: 3.2418352 3.5465979 3.5465979 3.6859489 3.6859489 :EIG00046: 3.6859489 3.6873068 3.6873068 3.6873068 3.7042690 :EIG00051: 3.7042690 3.8230685 4.0079752 4.0181779 4.0181779 :EIG00056: 4.0181779 4.0871864 4.0871864 4.0871864 4.2705121 :EIG00061: 4.2705121 4.2705121 4.4121998 4.4121998 4.4121998 :EIG00066: 4.7110334 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.08250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.4367314 -2.4367314 -1.1067994 -1.1067994 -0.6317034 -0.6317034 -0.5332061 -0.5332061 -0.4320566 -0.4320566 -0.4320566 -0.4320566 0.3023440 0.3023440 0.3023440 0.3023440 0.3090496 0.3090496 0.5293248 0.5293248 0.5356930 0.5356930 0.5356930 0.5356930 0.8262033 0.8262033 0.8459213 0.8459213 0.8459213 0.8459213 0.9078970 0.9078970 0.9252475 0.9252475 0.9252475 0.9252475 0.9380865 0.9380865 1.0123890 1.0123890 1.0280983 1.0280983 1.0280983 1.0280983 1.5453648 1.5453648 1.5453648 1.5453648 1.5824238 1.5824238 1.6787529 1.6787529 1.7994919 1.7994919 1.7994919 1.7994919 2.1596349 2.1596349 2.4911844 2.4911844 2.4911844 2.4911844 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.309050 0.526346 1.00000000 :BAN00019: 19 0.420908 0.534664 1.00000000 :BAN00020: 20 0.420908 0.534664 1.00000000 :BAN00021: 21 0.495976 0.559542 1.00000000 :BAN00022: 22 0.495976 0.559542 1.00000000 :BAN00023: 23 0.530300 0.593846 1.00000000 :BAN00024: 24 0.530300 0.593846 1.00000000 :BAN00025: 25 0.777398 0.826203 0.94005380 :BAN00026: 26 0.777398 0.826203 0.94005380 :BAN00027: 27 0.810404 0.845921 0.05994620 :BAN00028: 28 0.810404 0.845921 0.05994620 :BAN00029: 29 0.821850 0.845921 0.00000000 :BAN00030: 30 0.821850 0.845921 0.00000000 :BAN00031: 31 0.845545 0.908222 0.00000000 :BAN00032: 32 0.845545 0.908222 0.00000000 :BAN00033: 33 0.873888 0.925247 0.00000000 Energy to separate low and high energystates: 0.72740 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 1.31761 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 26.000 :FER : F E R M I - ENERGY = 0.84716 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.823728 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9879 5.2230 0.4939 2.1039 0.0000 0.0000 0.0000 0.1091 0.4014 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9872 -2.3259 5.2207 -0.6120 0.4891 0.3644 0.2920 0.4182 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0007 0.8435 0.0023 0.8422 0.0048 0.8867 1.8118 0.8397 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.511408 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8597 4.5692 0.0585 0.0171 0.0000 0.0000 0.0000 0.0195 0.0559 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8568 -0.5688 4.5483 0.4330 0.0501 -0.1642 0.0144 -0.2883 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0028 0.8568 0.0209 0.8546 0.0084 0.8334 0.0027 0.8447 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.024484 :SUM : SUM OF EIGENVALUES = -7.851660810 ---------- Eorb.dat -------------- :EORB 0.0 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.753644542 Ry :2S 001: 2S -1588.955262913 Ry :2PP001: 2P* -1531.685162952 Ry :2P 001: 2P -1250.199095345 Ry :3S 001: 3S -400.351812630 Ry :3PP001: 3P* -374.422591901 Ry :3P 001: 3P -309.561829076 Ry :3DD001: 3D* -268.694328678 Ry :3D 001: 3D -255.544608268 Ry :4S 001: 4S -101.279984870 Ry :4PP001: 4P* -89.616560650 Ry :4P 001: 4P -72.706839677 Ry :4DD001: 4D* -54.188849923 Ry :4D 001: 4D -51.081107759 Ry :5S 001: 5S -21.723401967 Ry :5PP001: 5P* -17.203577055 Ry :5P 001: 5P -13.201329863 Ry :4FF001: 4F* -26.753709771 Ry :4F 001: 4F -25.944107083 Ry :5DD001: 5D* -6.597108198 Ry :5D 001: 5D -6.001741001 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.399916328 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3526.571603 0.000000 7235098.047634 7238624.619237 :RTO002: 2 15.066583 0.000000 304.052808 319.119391 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1772718 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8185037 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5114084 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.01859 0.99983 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1566843 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8189405 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5121876 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003741 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005941 :DIS : CHARGE DISTANCE ( 0.0005941 for atom 2 spin 1) 0.0005207 :BIG check (qbig,qrms,qtot) 0.198D-03 0.375D-03 0.521D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.54050 DISTAN 0.0003913 :CHARG: CLM CHARGE TOTAL 14.60468 DISTAN 0.0001340 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.249D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.7374 Expected 0.2439 Next 0.1084 All 0.5978 :INFO : Bounds 0.156D+00 0.200D+00 0.922D+00 0.156D+00 :DIRM : MEMORY 8/8 RESCALE 2.489 RED 0.737 PRED 0.244 NEXT 0.108 :INFO : DMIXM and Projections 0.156D+00 0.108D+00 :DIRP : |BROYD|= 0.226D-02 |PRATT|= 0.844D-03 ANGLE= 26.4 DEGREES :DIRB : |BROYD|= 0.389D-02 |PRATT|= 0.129D-02 ANGLE= 38.8 DEGREES MSEC1 MIXING SCHEME WITH 0.156 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1574549 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8185624 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5119913 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56471.584010 ------- UO2.scf0 -------- --------- :ITE190:190. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.12856E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74175E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4497622E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4497622E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4995233E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4995233E-02 :DEN : DENSITY INTEGRALS = -20897.705385 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76701 -2.76701 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.41752 -2.76701 -0.65051 v5,v5c,v5x -3.41752 -2.76701 -0.65051 :VZERY:v0,v0c,v0x -0.79728 0.00000 -0.79728 v5,v5c,v5x -0.79728 0.00000 -0.79728 :VZERX:v0,v0c,v0x -0.79728 0.00000 -0.79728 v5,v5c,v5x -0.79728 0.00000 -0.79728 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4835 E(BOTTOM)= -2.997 E(TOP)= -1.970 LOCAL ORBITAL :E1_0001: E( 1)= -0.4760 E(BOTTOM)= -1.482 E(TOP)= 0.530 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4150 E(BOTTOM)= 0.415 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6240 E(BOTTOM)= -1.128 E(TOP)= -0.120 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 199LOs: 30 RKM= 6.60 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4367532 -0.6316475 -0.5899154 -0.5899154 -0.5899154 :EIG00006: -0.5331498 0.3048852 0.3048852 0.3048852 0.5345872 :EIG00011: 0.5345872 0.5345872 0.8534212 0.8534212 0.8534212 :EIG00016: 0.8903618 0.9216606 0.9216606 0.9216606 1.0124722 :EIG00021: 1.0298760 1.0298760 1.5574486 1.5574486 1.5574486 :EIG00026: 1.7711328 1.7711328 1.7711328 2.1596876 2.4938485 :EIG00031: 2.4938485 2.5488211 2.5488211 2.5488211 3.0161401 :EIG00036: 3.0161401 3.0161401 3.1448185 3.1448185 3.1448185 :EIG00041: 3.2418970 3.5466805 3.5466805 3.6860254 3.6860254 :EIG00046: 3.6860254 3.6873817 3.6873817 3.6873817 3.7043568 :EIG00051: 3.7043568 3.8231376 4.0080282 4.0182734 4.0182734 :EIG00056: 4.0182734 4.0872772 4.0872772 4.0872772 4.2705906 :EIG00061: 4.2705906 4.2705906 4.4122572 4.4122572 4.4122572 :EIG00066: 4.7111089 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.08250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.4367532 -2.4367532 -1.1068042 -1.1068042 -0.6316475 -0.6316475 -0.5331533 -0.5331533 -0.4320403 -0.4320403 -0.4320403 -0.4320403 0.3024059 0.3024059 0.3024059 0.3024059 0.3091118 0.3091118 0.5293725 0.5293725 0.5357369 0.5357369 0.5357369 0.5357369 0.8261572 0.8261572 0.8458823 0.8458823 0.8458823 0.8458823 0.9078474 0.9078474 0.9252211 0.9252211 0.9252211 0.9252211 0.9380634 0.9380634 1.0124722 1.0124722 1.0281637 1.0281637 1.0281637 1.0281637 1.5454021 1.5454021 1.5454021 1.5454021 1.5824624 1.5824624 1.6788347 1.6788347 1.7995785 1.7995785 1.7995785 1.7995785 2.1596876 2.1596876 2.4912586 2.4912586 2.4912586 2.4912586 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.309112 0.526389 1.00000000 :BAN00019: 19 0.420961 0.534719 1.00000000 :BAN00020: 20 0.420961 0.534719 1.00000000 :BAN00021: 21 0.496030 0.559589 1.00000000 :BAN00022: 22 0.496030 0.559589 1.00000000 :BAN00023: 23 0.530347 0.593892 1.00000000 :BAN00024: 24 0.530347 0.593892 1.00000000 :BAN00025: 25 0.777366 0.826157 0.94007897 :BAN00026: 26 0.777366 0.826157 0.94007897 :BAN00027: 27 0.810374 0.845882 0.05992103 :BAN00028: 28 0.810374 0.845882 0.05992103 :BAN00029: 29 0.821818 0.845882 0.00000000 :BAN00030: 30 0.821818 0.845882 0.00000000 :BAN00031: 31 0.845522 0.908174 0.00000000 :BAN00032: 32 0.845522 0.908174 0.00000000 :BAN00033: 33 0.873858 0.925221 0.00000000 Energy to separate low and high energystates: 0.72737 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 1.31758 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 26.000 :FER : F E R M I - ENERGY = 0.84716 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.823856 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9879 5.2230 0.4939 2.1039 0.0000 0.0000 0.0000 0.1091 0.4014 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9872 -2.3259 5.2208 -0.6120 0.4891 0.3645 0.2921 0.4183 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0007 0.8434 0.0023 0.8422 0.0048 0.8867 1.8118 0.8397 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.511804 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8597 4.5696 0.0585 0.0171 0.0000 0.0000 0.0000 0.0195 0.0559 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8568 -0.5687 4.5487 0.4330 0.0501 -0.1642 0.0144 -0.2883 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0028 0.8567 0.0209 0.8546 0.0084 0.8334 0.0027 0.8446 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.025280 :SUM : SUM OF EIGENVALUES = -7.849032314 ---------- Eorb.dat -------------- :EORB 0.0 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.753665734 Ry :2S 001: 2S -1588.955307892 Ry :2PP001: 2P* -1531.685202102 Ry :2P 001: 2P -1250.199139923 Ry :3S 001: 3S -400.351891398 Ry :3PP001: 3P* -374.422668024 Ry :3P 001: 3P -309.561909704 Ry :3DD001: 3D* -268.694404089 Ry :3D 001: 3D -255.544685266 Ry :4S 001: 4S -101.280087872 Ry :4PP001: 4P* -89.616663211 Ry :4P 001: 4P -72.706945330 Ry :4DD001: 4D* -54.188955059 Ry :4D 001: 4D -51.081213812 Ry :5S 001: 5S -21.723517043 Ry :5PP001: 5P* -17.203690300 Ry :5P 001: 5P -13.201437682 Ry :4FF001: 4F* -26.753815975 Ry :4F 001: 4F -25.944213715 Ry :5DD001: 5D* -6.597206288 Ry :5D 001: 5D -6.001836114 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.399869108 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3526.638503 0.000000 7235098.011506 7238624.650010 :RTO002: 2 15.066760 0.000000 304.052728 319.119487 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1771490 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8186325 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5118036 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.01939 0.99982 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1574549 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8185624 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5119913 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001061 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001430 :DIS : CHARGE DISTANCE ( 0.0001430 for atom 2 spin 1) 0.0001307 :BIG check (qbig,qrms,qtot) 0.477D-04 0.932D-04 0.131D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.54117 DISTAN 0.0000710 :CHARG: CLM CHARGE TOTAL 14.60468 DISTAN 0.0000349 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.240D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.2245 Expected 0.1084 Next 0.3313 All 0.2311 :INFO : Bounds 0.313D+00 0.200D+00 0.302D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.404 RED 0.224 PRED 0.108 NEXT 0.331 :INFO : DMIXM and Projections 0.200D+00 0.331D+00 :DIRP : |BROYD|= 0.668D-03 |PRATT|= 0.189D-03 ANGLE= 6.2 DEGREES :DIRB : |BROYD|= 0.929D-03 |PRATT|= 0.375D-03 ANGLE= 52.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1576483 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8184962 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5119278 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56471.582290 ------- UO2.scf0 -------- --------- :ITE191:191. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.12859E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74178E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4497514E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4497514E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4994476E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4994476E-02 :DEN : DENSITY INTEGRALS = -20897.707814 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76704 -2.76704 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.41756 -2.76704 -0.65052 v5,v5c,v5x -3.41756 -2.76704 -0.65052 :VZERY:v0,v0c,v0x -0.79729 0.00000 -0.79729 v5,v5c,v5x -0.79729 0.00000 -0.79729 :VZERX:v0,v0c,v0x -0.79729 0.00000 -0.79729 v5,v5c,v5x -0.79729 0.00000 -0.79729 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4835 E(BOTTOM)= -2.997 E(TOP)= -1.970 LOCAL ORBITAL :E1_0001: E( 1)= -0.4760 E(BOTTOM)= -1.482 E(TOP)= 0.530 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4150 E(BOTTOM)= 0.415 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6240 E(BOTTOM)= -1.128 E(TOP)= -0.120 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 199LOs: 30 RKM= 6.60 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4367317 -0.6316310 -0.5898915 -0.5898915 -0.5898915 :EIG00006: -0.5331350 0.3049050 0.3049050 0.3049050 0.5346056 :EIG00011: 0.5346056 0.5346056 0.8534417 0.8534417 0.8534417 :EIG00016: 0.8903805 0.9216796 0.9216796 0.9216796 1.0125004 :EIG00021: 1.0299044 1.0299044 1.5574692 1.5574692 1.5574692 :EIG00026: 1.7711637 1.7711637 1.7711637 2.1597126 2.4938763 :EIG00031: 2.4938763 2.5488495 2.5488495 2.5488495 3.0161657 :EIG00036: 3.0161657 3.0161657 3.1448490 3.1448490 3.1448490 :EIG00041: 3.2419222 3.5467130 3.5467130 3.6860537 3.6860537 :EIG00046: 3.6860537 3.6874091 3.6874091 3.6874091 3.7043829 :EIG00051: 3.7043829 3.8231656 4.0080538 4.0183043 4.0183043 :EIG00056: 4.0183043 4.0873074 4.0873074 4.0873074 4.2706217 :EIG00061: 4.2706217 4.2706217 4.4122902 4.4122902 4.4122902 :EIG00066: 4.7111410 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.08250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.4367317 -2.4367317 -1.1067813 -1.1067813 -0.6316310 -0.6316310 -0.5331386 -0.5331386 -0.4320160 -0.4320160 -0.4320160 -0.4320160 0.3024258 0.3024258 0.3024258 0.3024258 0.3091316 0.3091316 0.5293904 0.5293904 0.5357555 0.5357555 0.5357555 0.5357555 0.8261773 0.8261773 0.8459025 0.8459025 0.8459025 0.8459025 0.9078665 0.9078665 0.9252404 0.9252404 0.9252404 0.9252404 0.9380829 0.9380829 1.0125004 1.0125004 1.0281921 1.0281921 1.0281921 1.0281921 1.5454227 1.5454227 1.5454227 1.5454227 1.5824831 1.5824831 1.6788651 1.6788651 1.7996095 1.7996095 1.7996096 1.7996096 2.1597126 2.1597126 2.4912864 2.4912864 2.4912864 2.4912864 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.309132 0.526407 1.00000000 :BAN00019: 19 0.420980 0.534735 1.00000000 :BAN00020: 20 0.420980 0.534735 1.00000000 :BAN00021: 21 0.496049 0.559606 1.00000000 :BAN00022: 22 0.496049 0.559606 1.00000000 :BAN00023: 23 0.530365 0.593909 1.00000000 :BAN00024: 24 0.530365 0.593909 1.00000000 :BAN00025: 25 0.777387 0.826177 0.94008202 :BAN00026: 26 0.777387 0.826177 0.94008202 :BAN00027: 27 0.810395 0.845902 0.05991797 :BAN00028: 28 0.810395 0.845902 0.05991797 :BAN00029: 29 0.821839 0.845902 0.00000000 :BAN00030: 30 0.821839 0.845902 0.00000000 :BAN00031: 31 0.845544 0.908193 0.00000000 :BAN00032: 32 0.845544 0.908193 0.00000000 :BAN00033: 33 0.873879 0.925240 0.00000000 Energy to separate low and high energystates: 0.72739 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 1.31760 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 26.000 :FER : F E R M I - ENERGY = 0.84716 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.823738 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9879 5.2231 0.4939 2.1038 0.0000 0.0000 0.0000 0.1091 0.4014 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9872 -2.3259 5.2208 -0.6120 0.4891 0.3646 0.2920 0.4183 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0007 0.8435 0.0023 0.8422 0.0048 0.8867 1.8117 0.8397 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.511991 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8597 4.5698 0.0585 0.0171 0.0000 0.0000 0.0000 0.0195 0.0559 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8568 -0.5687 4.5489 0.4331 0.0501 -0.1641 0.0144 -0.2882 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0028 0.8568 0.0209 0.8546 0.0084 0.8334 0.0027 0.8447 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.025505 :SUM : SUM OF EIGENVALUES = -7.847809112 ---------- Eorb.dat -------------- :EORB 0.0 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.753632681 Ry :2S 001: 2S -1588.955277623 Ry :2PP001: 2P* -1531.685171156 Ry :2P 001: 2P -1250.199109606 Ry :3S 001: 3S -400.351864922 Ry :3PP001: 3P* -374.422641255 Ry :3P 001: 3P -309.561883427 Ry :3DD001: 3D* -268.694377249 Ry :3D 001: 3D -255.544658602 Ry :4S 001: 4S -101.280064272 Ry :4PP001: 4P* -89.616639568 Ry :4P 001: 4P -72.706922201 Ry :4DD001: 4D* -54.188931896 Ry :4D 001: 4D -51.081190814 Ry :5S 001: 5S -21.723498342 Ry :5PP001: 5P* -17.203671761 Ry :5P 001: 5P -13.201419589 Ry :4FF001: 4F* -26.753793011 Ry :4F 001: 4F -25.944190829 Ry :5DD001: 5D* -6.597188237 Ry :5D 001: 5D -6.001818058 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.399856757 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3526.643561 0.000000 7235098.003771 7238624.647333 :RTO002: 2 15.066837 0.000000 304.052707 319.119544 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1771166 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8185143 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5119914 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.01961 0.99982 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1576483 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8184962 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5119278 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000438 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000491 :DIS : CHARGE DISTANCE ( 0.0000491 for atom 2 spin 1) 0.0000473 :BIG check (qbig,qrms,qtot) 0.164D-04 0.335D-04 0.473D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.54166 DISTAN 0.0000306 :CHARG: CLM CHARGE TOTAL 14.60468 DISTAN 0.0000137 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.225D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.4120 Expected 0.3313 Next 0.4214 All 0.4013 :INFO : Bounds 0.400D+00 0.200D+00 0.237D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.246 RED 0.412 PRED 0.331 NEXT 0.421 :INFO : DMIXM and Projections 0.200D+00 0.421D+00 :DIRP : |BROYD|= 0.372D-03 |PRATT|= 0.762D-04 ANGLE= 15.1 DEGREES :DIRB : |BROYD|= 0.561D-03 |PRATT|= 0.148D-03 ANGLE= 39.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1575263 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8185494 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5119622 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56471.581592 ------- UO2.scf0 -------- --------- :ITE192:192. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.12857E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74176E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4497450E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4497450E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4994324E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4994324E-02 :DEN : DENSITY INTEGRALS = -20897.709489 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76701 -2.76701 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.41752 -2.76701 -0.65051 v5,v5c,v5x -3.41752 -2.76701 -0.65051 :VZERY:v0,v0c,v0x -0.79728 0.00000 -0.79728 v5,v5c,v5x -0.79728 0.00000 -0.79728 :VZERX:v0,v0c,v0x -0.79728 0.00000 -0.79728 v5,v5c,v5x -0.79728 0.00000 -0.79728 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4835 E(BOTTOM)= -2.997 E(TOP)= -1.970 LOCAL ORBITAL :E1_0001: E( 1)= -0.4760 E(BOTTOM)= -1.482 E(TOP)= 0.530 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4150 E(BOTTOM)= 0.415 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6240 E(BOTTOM)= -1.128 E(TOP)= -0.120 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 199LOs: 30 RKM= 6.60 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4367272 -0.6316405 -0.5898931 -0.5898931 -0.5898931 :EIG00006: -0.5331440 0.3048942 0.3048942 0.3048942 0.5345981 :EIG00011: 0.5345981 0.5345981 0.8534503 0.8534503 0.8534503 :EIG00016: 0.8903906 0.9216854 0.9216854 0.9216854 1.0124837 :EIG00021: 1.0298933 1.0298933 1.5574628 1.5574628 1.5574628 :EIG00026: 1.7711488 1.7711488 1.7711488 2.1596961 2.4938639 :EIG00031: 2.4938639 2.5488348 2.5488348 2.5488348 3.0161557 :EIG00036: 3.0161557 3.0161557 3.1448372 3.1448372 3.1448372 :EIG00041: 3.2419113 3.5466989 3.5466989 3.6860399 3.6860399 :EIG00046: 3.6860399 3.6873962 3.6873962 3.6873962 3.7043673 :EIG00051: 3.7043673 3.8231537 4.0080368 4.0182867 4.0182867 :EIG00056: 4.0182867 4.0872909 4.0872909 4.0872909 4.2706083 :EIG00061: 4.2706083 4.2706083 4.4122768 4.4122768 4.4122768 :EIG00066: 4.7111279 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.08250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.4367272 -2.4367272 -1.1067800 -1.1067800 -0.6316405 -0.6316405 -0.5331475 -0.5331475 -0.4320187 -0.4320187 -0.4320187 -0.4320187 0.3024150 0.3024150 0.3024150 0.3024150 0.3091208 0.3091208 0.5293824 0.5293824 0.5357483 0.5357483 0.5357483 0.5357483 0.8261866 0.8261866 0.8459106 0.8459106 0.8459106 0.8459106 0.9078759 0.9078759 0.9252465 0.9252465 0.9252465 0.9252465 0.9380885 0.9380885 1.0124837 1.0124837 1.0281810 1.0281810 1.0281810 1.0281810 1.5454163 1.5454163 1.5454163 1.5454163 1.5824764 1.5824764 1.6788509 1.6788509 1.7995945 1.7995945 1.7995945 1.7995945 2.1596961 2.1596961 2.4912740 2.4912740 2.4912740 2.4912740 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.309121 0.526400 1.00000000 :BAN00019: 19 0.420971 0.534726 1.00000000 :BAN00020: 20 0.420971 0.534726 1.00000000 :BAN00021: 21 0.496040 0.559598 1.00000000 :BAN00022: 22 0.496040 0.559598 1.00000000 :BAN00023: 23 0.530358 0.593901 1.00000000 :BAN00024: 24 0.530358 0.593901 1.00000000 :BAN00025: 25 0.777394 0.826187 0.94007929 :BAN00026: 26 0.777394 0.826187 0.94007929 :BAN00027: 27 0.810401 0.845911 0.05992071 :BAN00028: 28 0.810401 0.845911 0.05992071 :BAN00029: 29 0.821845 0.845911 0.00000000 :BAN00030: 30 0.821845 0.845911 0.00000000 :BAN00031: 31 0.845549 0.908202 0.00000000 :BAN00032: 32 0.845549 0.908202 0.00000000 :BAN00033: 33 0.873886 0.925246 0.00000000 Energy to separate low and high energystates: 0.72739 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 1.31761 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 26.000 :FER : F E R M I - ENERGY = 0.84716 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.823473 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9879 5.2231 0.4939 2.1035 0.0000 0.0000 0.0000 0.1091 0.4014 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9872 -2.3259 5.2208 -0.6120 0.4891 0.3645 0.2920 0.4183 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0007 0.8435 0.0023 0.8422 0.0048 0.8867 1.8115 0.8397 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.512018 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8597 4.5698 0.0585 0.0171 0.0000 0.0000 0.0000 0.0195 0.0559 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8568 -0.5687 4.5489 0.4331 0.0501 -0.1642 0.0144 -0.2883 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0028 0.8568 0.0209 0.8546 0.0084 0.8334 0.0027 0.8447 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.025315 :SUM : SUM OF EIGENVALUES = -7.848436374 ---------- Eorb.dat -------------- :EORB 0.0 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.753617025 Ry :2S 001: 2S -1588.955259905 Ry :2PP001: 2P* -1531.685153967 Ry :2P 001: 2P -1250.199091916 Ry :3S 001: 3S -400.351843026 Ry :3PP001: 3P* -374.422619744 Ry :3P 001: 3P -309.561861147 Ry :3DD001: 3D* -268.694355881 Ry :3D 001: 3D -255.544636998 Ry :4S 001: 4S -101.280036862 Ry :4PP001: 4P* -89.616612248 Ry :4P 001: 4P -72.706894273 Ry :4DD001: 4D* -54.188904158 Ry :4D 001: 4D -51.081162928 Ry :5S 001: 5S -21.723472281 Ry :5PP001: 5P* -17.203646336 Ry :5P 001: 5P -13.201396024 Ry :4FF001: 4F* -26.753765469 Ry :4F 001: 4F -25.944163211 Ry :5DD001: 5D* -6.597167206 Ry :5D 001: 5D -6.001797787 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.399864133 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3526.629099 0.000000 7235098.005689 7238624.634788 :RTO002: 2 15.066798 0.000000 304.052720 319.119517 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1771391 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8182492 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5120178 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.01942 0.99982 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1575263 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8185494 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5119622 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002328 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000448 :DIS : CHARGE DISTANCE ( 0.0002328 for atom 1 spin 1) 0.0001075 :BIG check (qbig,qrms,qtot) 0.776D-04 0.985D-04 0.107D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.54131 DISTAN 0.0000454 :CHARG: CLM CHARGE TOTAL 14.60468 DISTAN 0.0000439 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.225D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 2.5010 Expected 0.4214 Next 0.0390 All 2.8552 :INFO : Bounds 0.100D+00 0.200D+00 0.256D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.250 RED 2.501 PRED 0.421 NEXT 0.039 :INFO : DMIXM and Projections 0.100D+00 0.390D-01 :DIRP : |BROYD|= 0.650D-03 |PRATT|= 0.566D-04 ANGLE= 158.0 DEGREES :DIRB : |BROYD|= 0.881D-03 |PRATT|= 0.211D-03 ANGLE= 82.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1573822 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8185385 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5120397 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56471.582072 ------- UO2.scf0 -------- --------- :ITE193:193. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.12854E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74174E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4497276E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4497276E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4993560E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4993560E-02 :DEN : DENSITY INTEGRALS = -20897.704265 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76697 -2.76697 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.41747 -2.76697 -0.65050 v5,v5c,v5x -3.41747 -2.76697 -0.65050 :VZERY:v0,v0c,v0x -0.79727 0.00000 -0.79727 v5,v5c,v5x -0.79727 0.00000 -0.79727 :VZERX:v0,v0c,v0x -0.79727 0.00000 -0.79727 v5,v5c,v5x -0.79727 0.00000 -0.79727 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4835 E(BOTTOM)= -2.997 E(TOP)= -1.970 LOCAL ORBITAL :E1_0001: E( 1)= -0.4760 E(BOTTOM)= -1.482 E(TOP)= 0.530 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4150 E(BOTTOM)= 0.415 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6240 E(BOTTOM)= -1.128 E(TOP)= -0.120 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 199LOs: 30 RKM= 6.60 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4367710 -0.6316396 -0.5899320 -0.5899320 -0.5899320 :EIG00006: -0.5331392 0.3048873 0.3048873 0.3048873 0.5345902 :EIG00011: 0.5345902 0.5345902 0.8534040 0.8534040 0.8534040 :EIG00016: 0.8903453 0.9216506 0.9216506 0.9216506 1.0124611 :EIG00021: 1.0298630 1.0298630 1.5574458 1.5574458 1.5574458 :EIG00026: 1.7711215 1.7711215 1.7711215 2.1596658 2.4938389 :EIG00031: 2.4938389 2.5488143 2.5488143 2.5488143 3.0161307 :EIG00036: 3.0161307 3.0161307 3.1448060 3.1448060 3.1448060 :EIG00041: 3.2418923 3.5466664 3.5466664 3.6860126 3.6860126 :EIG00046: 3.6860126 3.6873741 3.6873741 3.6873741 3.7043527 :EIG00051: 3.7043527 3.8231270 4.0080033 4.0182635 4.0182635 :EIG00056: 4.0182635 4.0872659 4.0872659 4.0872659 4.2705785 :EIG00061: 4.2705785 4.2705785 4.4122360 4.4122360 4.4122360 :EIG00066: 4.7110963 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.08250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.4367710 -2.4367710 -1.1068217 -1.1068217 -0.6316396 -0.6316396 -0.5331427 -0.5331427 -0.4320566 -0.4320566 -0.4320566 -0.4320566 0.3024079 0.3024079 0.3024079 0.3024079 0.3091141 0.3091141 0.5293765 0.5293765 0.5357391 0.5357391 0.5357391 0.5357391 0.8261401 0.8261401 0.8458666 0.8458666 0.8458667 0.8458667 0.9078307 0.9078307 0.9252101 0.9252101 0.9252101 0.9252101 0.9380526 0.9380526 1.0124611 1.0124611 1.0281508 1.0281508 1.0281508 1.0281508 1.5453992 1.5453992 1.5453992 1.5453992 1.5824598 1.5824598 1.6788229 1.6788229 1.7995675 1.7995675 1.7995675 1.7995675 2.1596658 2.1596658 2.4912492 2.4912492 2.4912492 2.4912492 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.309114 0.526391 1.00000000 :BAN00019: 19 0.420965 0.534726 1.00000000 :BAN00020: 20 0.420965 0.534726 1.00000000 :BAN00021: 21 0.496032 0.559595 1.00000000 :BAN00022: 22 0.496032 0.559595 1.00000000 :BAN00023: 23 0.530349 0.593899 1.00000000 :BAN00024: 24 0.530349 0.593899 1.00000000 :BAN00025: 25 0.777349 0.826140 0.94008112 :BAN00026: 26 0.777349 0.826140 0.94008112 :BAN00027: 27 0.810358 0.845867 0.05991887 :BAN00028: 28 0.810358 0.845867 0.05991887 :BAN00029: 29 0.821803 0.845867 0.00000000 :BAN00030: 30 0.821803 0.845867 0.00000000 :BAN00031: 31 0.845506 0.908158 0.00000000 :BAN00032: 32 0.845506 0.908158 0.00000000 :BAN00033: 33 0.873843 0.925210 0.00000000 Energy to separate low and high energystates: 0.72735 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 1.31756 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 26.000 :FER : F E R M I - ENERGY = 0.84716 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.823472 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9879 5.2231 0.4939 2.1035 0.0000 0.0000 0.0000 0.1091 0.4014 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9872 -2.3259 5.2208 -0.6120 0.4891 0.3645 0.2921 0.4183 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0007 0.8434 0.0023 0.8422 0.0048 0.8867 1.8114 0.8397 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.511931 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8597 4.5697 0.0585 0.0171 0.0000 0.0000 0.0000 0.0195 0.0559 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8568 -0.5687 4.5488 0.4330 0.0501 -0.1642 0.0144 -0.2883 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0028 0.8567 0.0209 0.8546 0.0084 0.8334 0.0027 0.8446 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.025206 :SUM : SUM OF EIGENVALUES = -7.849512205 ---------- Eorb.dat -------------- :EORB 0.0 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.753685269 Ry :2S 001: 2S -1588.955329218 Ry :2PP001: 2P* -1531.685223049 Ry :2P 001: 2P -1250.199161203 Ry :3S 001: 3S -400.351911670 Ry :3PP001: 3P* -374.422688573 Ry :3P 001: 3P -309.561929418 Ry :3DD001: 3D* -268.694424813 Ry :3D 001: 3D -255.544705812 Ry :4S 001: 4S -101.280098558 Ry :4PP001: 4P* -89.616674018 Ry :4P 001: 4P -72.706954937 Ry :4DD001: 4D* -54.188965042 Ry :4D 001: 4D -51.081223524 Ry :5S 001: 5S -21.723528772 Ry :5PP001: 5P* -17.203702492 Ry :5P 001: 5P -13.201451187 Ry :4FF001: 4F* -26.753826845 Ry :4F 001: 4F -25.944224433 Ry :5DD001: 5D* -6.597220991 Ry :5D 001: 5D -6.001851155 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.399840916 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3526.643095 0.000000 7235098.013448 7238624.656543 :RTO002: 2 15.066640 0.000000 304.052725 319.119365 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1772049 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8182481 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5119310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.01932 0.99982 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1573822 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8185385 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5120397 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002249 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000843 :DIS : CHARGE DISTANCE ( 0.0002249 for atom 1 spin 1) 0.0001312 :BIG check (qbig,qrms,qtot) 0.750D-04 0.104D-03 0.131D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.54063 DISTAN 0.0001210 :CHARG: CLM CHARGE TOTAL 14.60468 DISTAN 0.0000439 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.215D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 2.0130 Expected 0.0390 Next 0.0347 All 1.1846 :INFO : Bounds 0.844D-01 0.200D+00 0.288D+01 0.844D-01 :DIRM : MEMORY 8/8 RESCALE 2.151 RED 2.013 PRED 0.039 NEXT 0.035 :INFO : DMIXM and Projections 0.844D-01 0.347D-01 :DIRP : |BROYD|= 0.307D-04 |PRATT|= 0.122D-03 ANGLE= 173.0 DEGREES :DIRB : |BROYD|= 0.417D-04 |PRATT|= 0.211D-03 ANGLE= 147.2 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1573725 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8185417 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5120429 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56471.582694 ------- UO2.scf0 -------- --------- :ITE194:194. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.12854E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74174E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4497280E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4497280E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4993578E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4993578E-02 :DEN : DENSITY INTEGRALS = -20897.704318 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76697 -2.76697 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.41747 -2.76697 -0.65050 v5,v5c,v5x -3.41747 -2.76697 -0.65050 :VZERY:v0,v0c,v0x -0.79727 0.00000 -0.79727 v5,v5c,v5x -0.79727 0.00000 -0.79727 :VZERX:v0,v0c,v0x -0.79727 0.00000 -0.79727 v5,v5c,v5x -0.79727 0.00000 -0.79727 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4835 E(BOTTOM)= -2.997 E(TOP)= -1.970 LOCAL ORBITAL :E1_0001: E( 1)= -0.4760 E(BOTTOM)= -1.482 E(TOP)= 0.530 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4150 E(BOTTOM)= 0.415 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6240 E(BOTTOM)= -1.128 E(TOP)= -0.120 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 199LOs: 30 RKM= 6.60 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4367718 -0.6316399 -0.5899330 -0.5899330 -0.5899330 :EIG00006: -0.5331394 0.3048866 0.3048866 0.3048866 0.5345897 :EIG00011: 0.5345897 0.5345897 0.8534034 0.8534034 0.8534034 :EIG00016: 0.8903447 0.9216502 0.9216502 0.9216502 1.0124598 :EIG00021: 1.0298617 1.0298617 1.5574451 1.5574451 1.5574451 :EIG00026: 1.7711201 1.7711201 1.7711201 2.1596645 2.4938376 :EIG00031: 2.4938376 2.5488130 2.5488130 2.5488130 3.0161296 :EIG00036: 3.0161296 3.0161296 3.1448046 3.1448046 3.1448046 :EIG00041: 3.2418914 3.5466648 3.5466648 3.6860112 3.6860112 :EIG00046: 3.6860112 3.6873729 3.6873729 3.6873729 3.7043515 :EIG00051: 3.7043515 3.8231258 4.0080019 4.0182620 4.0182620 :EIG00056: 4.0182620 4.0872644 4.0872644 4.0872644 4.2705770 :EIG00061: 4.2705770 4.2705770 4.4122345 4.4122345 4.4122345 :EIG00066: 4.7110949 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.08250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.4367718 -2.4367718 -1.1068226 -1.1068226 -0.6316399 -0.6316399 -0.5331429 -0.5331429 -0.4320576 -0.4320576 -0.4320576 -0.4320576 0.3024072 0.3024072 0.3024072 0.3024072 0.3091134 0.3091134 0.5293760 0.5293760 0.5357386 0.5357386 0.5357386 0.5357386 0.8261395 0.8261395 0.8458661 0.8458661 0.8458661 0.8458661 0.9078302 0.9078302 0.9252096 0.9252096 0.9252096 0.9252096 0.9380521 0.9380521 1.0124598 1.0124598 1.0281494 1.0281494 1.0281494 1.0281494 1.5453985 1.5453985 1.5453985 1.5453985 1.5824591 1.5824591 1.6788214 1.6788214 1.7995660 1.7995660 1.7995660 1.7995660 2.1596645 2.1596645 2.4912479 2.4912479 2.4912480 2.4912480 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.309113 0.526390 1.00000000 :BAN00019: 19 0.420964 0.534725 1.00000000 :BAN00020: 20 0.420964 0.534725 1.00000000 :BAN00021: 21 0.496032 0.559594 1.00000000 :BAN00022: 22 0.496032 0.559594 1.00000000 :BAN00023: 23 0.530348 0.593899 1.00000000 :BAN00024: 24 0.530348 0.593899 1.00000000 :BAN00025: 25 0.777349 0.826139 0.94008105 :BAN00026: 26 0.777349 0.826139 0.94008105 :BAN00027: 27 0.810357 0.845866 0.05991894 :BAN00028: 28 0.810357 0.845866 0.05991894 :BAN00029: 29 0.821802 0.845866 0.00000000 :BAN00030: 30 0.821802 0.845866 0.00000000 :BAN00031: 31 0.845506 0.908157 0.00000000 :BAN00032: 32 0.845506 0.908157 0.00000000 :BAN00033: 33 0.873842 0.925210 0.00000000 Energy to separate low and high energystates: 0.72735 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 1.31756 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 26.000 :FER : F E R M I - ENERGY = 0.84716 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.823041 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9879 5.2231 0.4939 2.1030 0.0000 0.0000 0.0000 0.1091 0.4014 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9872 -2.3259 5.2208 -0.6120 0.4892 0.3645 0.2920 0.4183 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0007 0.8435 0.0023 0.8422 0.0048 0.8867 1.8110 0.8397 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.511943 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8597 4.5697 0.0585 0.0171 0.0000 0.0000 0.0000 0.0195 0.0559 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8568 -0.5687 4.5489 0.4330 0.0501 -0.1642 0.0144 -0.2883 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0028 0.8568 0.0209 0.8546 0.0084 0.8334 0.0027 0.8446 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.024774 :SUM : SUM OF EIGENVALUES = -7.850298290 ---------- Eorb.dat -------------- :EORB 0.0 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.753683356 Ry :2S 001: 2S -1588.955327439 Ry :2PP001: 2P* -1531.685221236 Ry :2P 001: 2P -1250.199159423 Ry :3S 001: 3S -400.351910229 Ry :3PP001: 3P* -374.422687097 Ry :3P 001: 3P -309.561928018 Ry :3DD001: 3D* -268.694423324 Ry :3D 001: 3D -255.544704345 Ry :4S 001: 4S -101.280097799 Ry :4PP001: 4P* -89.616673250 Ry :4P 001: 4P -72.706954280 Ry :4DD001: 4D* -54.188964367 Ry :4D 001: 4D -51.081222879 Ry :5S 001: 5S -21.723528654 Ry :5PP001: 5P* -17.203702405 Ry :5P 001: 5P -13.201451189 Ry :4FF001: 4F* -26.753826150 Ry :4F 001: 4F -25.944223753 Ry :5DD001: 5D* -6.597221097 Ry :5D 001: 5D -6.001851292 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.399839816 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3526.642372 0.000000 7235098.012382 7238624.654754 :RTO002: 2 15.066622 0.000000 304.052724 319.119346 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1771789 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8178175 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5119431 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.01888 0.99983 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1573725 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8185417 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5120429 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005663 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000770 :DIS : CHARGE DISTANCE ( 0.0005663 for atom 1 spin 1) 0.0002401 :BIG check (qbig,qrms,qtot) 0.189D-03 0.235D-03 0.240D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.54060 DISTAN 0.0002227 :CHARG: CLM CHARGE TOTAL 14.60468 DISTAN 0.0001037 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.210D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 2.1166 Expected 0.0347 Next 0.0153 All 2.2057 :INFO : Bounds 0.422D-01 0.200D+00 0.653D+01 0.422D-01 :DIRM : MEMORY 8/8 RESCALE 2.102 RED 2.117 PRED 0.035 NEXT 0.015 :INFO : DMIXM and Projections 0.422D-01 0.153D-01 :DIRP : |BROYD|= 0.238D-03 |PRATT|= 0.109D-03 ANGLE= 5.6 DEGREES :DIRB : |BROYD|= 0.306D-03 |PRATT|= 0.231D-03 ANGLE= 65.9 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1574359 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8185338 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5120151 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56471.583463 ------- UO2.scf0 -------- --------- :ITE195:195. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.12855E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74175E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4497317E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4497317E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4993704E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4993704E-02 :DEN : DENSITY INTEGRALS = -20897.705536 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76699 -2.76699 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.41749 -2.76699 -0.65050 v5,v5c,v5x -3.41749 -2.76699 -0.65050 :VZERY:v0,v0c,v0x -0.79728 0.00000 -0.79728 v5,v5c,v5x -0.79728 0.00000 -0.79728 :VZERX:v0,v0c,v0x -0.79728 0.00000 -0.79728 v5,v5c,v5x -0.79728 0.00000 -0.79728 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4835 E(BOTTOM)= -2.997 E(TOP)= -1.970 LOCAL ORBITAL :E1_0001: E( 1)= -0.4760 E(BOTTOM)= -1.482 E(TOP)= 0.530 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4150 E(BOTTOM)= 0.415 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6240 E(BOTTOM)= -1.128 E(TOP)= -0.120 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 199LOs: 30 RKM= 6.60 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4367587 -0.6316379 -0.5899205 -0.5899205 -0.5899205 :EIG00006: -0.5331386 0.3048912 0.3048912 0.3048912 0.5345940 :EIG00011: 0.5345940 0.5345940 0.8534167 0.8534167 0.8534167 :EIG00016: 0.8903575 0.9216604 0.9216604 0.9216604 1.0124696 :EIG00021: 1.0298732 1.0298732 1.5574520 1.5574520 1.5574520 :EIG00026: 1.7711313 1.7711313 1.7711313 2.1596760 2.4938478 :EIG00031: 2.4938478 2.5488223 2.5488223 2.5488223 3.0161393 :EIG00036: 3.0161393 3.0161393 3.1448166 3.1448166 3.1448166 :EIG00041: 3.2418995 3.5466776 3.5466776 3.6860222 3.6860222 :EIG00046: 3.6860222 3.6873823 3.6873823 3.6873823 3.7043591 :EIG00051: 3.7043591 3.8231364 4.0080143 4.0182725 4.0182725 :EIG00056: 4.0182725 4.0872752 4.0872752 4.0872752 4.2705889 :EIG00061: 4.2705889 4.2705889 4.4122493 4.4122493 4.4122493 :EIG00066: 4.7111072 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.08250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.4367587 -2.4367587 -1.1068097 -1.1068097 -0.6316379 -0.6316379 -0.5331421 -0.5331421 -0.4320452 -0.4320452 -0.4320452 -0.4320452 0.3024118 0.3024118 0.3024118 0.3024118 0.3091179 0.3091179 0.5293799 0.5293799 0.5357433 0.5357433 0.5357433 0.5357433 0.8261527 0.8261527 0.8458787 0.8458787 0.8458787 0.8458787 0.9078430 0.9078430 0.9252203 0.9252203 0.9252203 0.9252203 0.9380628 0.9380628 1.0124696 1.0124696 1.0281610 1.0281610 1.0281610 1.0281610 1.5454054 1.5454054 1.5454054 1.5454054 1.5824659 1.5824659 1.6788328 1.6788328 1.7995772 1.7995772 1.7995772 1.7995772 2.1596760 2.1596760 2.4912581 2.4912581 2.4912581 2.4912581 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.309118 0.526395 1.00000000 :BAN00019: 19 0.420968 0.534728 1.00000000 :BAN00020: 20 0.420968 0.534728 1.00000000 :BAN00021: 21 0.496036 0.559597 1.00000000 :BAN00022: 22 0.496036 0.559597 1.00000000 :BAN00023: 23 0.530353 0.593901 1.00000000 :BAN00024: 24 0.530353 0.593901 1.00000000 :BAN00025: 25 0.777362 0.826153 0.94008079 :BAN00026: 26 0.777362 0.826153 0.94008079 :BAN00027: 27 0.810370 0.845879 0.05991788 :BAN00028: 28 0.810370 0.845879 0.05991788 :BAN00029: 29 0.821814 0.845879 0.00000000 :BAN00030: 30 0.821814 0.845879 0.00000000 :BAN00031: 31 0.845518 0.908170 0.00000000 :BAN00032: 32 0.845518 0.908170 0.00000000 :BAN00033: 33 0.873855 0.925220 0.00000000 Energy to separate low and high energystates: 0.72736 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 1.31758 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 26.000 :FER : F E R M I - ENERGY = 0.84716 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.822656 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9879 5.2231 0.4939 2.1026 0.0000 0.0000 0.0000 0.1091 0.4014 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9872 -2.3259 5.2208 -0.6120 0.4891 0.3645 0.2920 0.4183 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0007 0.8434 0.0023 0.8422 0.0048 0.8867 1.8106 0.8397 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.512002 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8597 4.5698 0.0585 0.0171 0.0000 0.0000 0.0000 0.0195 0.0559 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8568 -0.5687 4.5489 0.4331 0.0501 -0.1642 0.0144 -0.2883 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0028 0.8568 0.0209 0.8546 0.0084 0.8334 0.0027 0.8447 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.024462 :SUM : SUM OF EIGENVALUES = -7.850521345 ---------- Eorb.dat -------------- :EORB 0.0 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.753670926 Ry :2S 001: 2S -1588.955314458 Ry :2PP001: 2P* -1531.685208388 Ry :2P 001: 2P -1250.199146450 Ry :3S 001: 3S -400.351896585 Ry :3PP001: 3P* -374.422673495 Ry :3P 001: 3P -309.561914360 Ry :3DD001: 3D* -268.694409731 Ry :3D 001: 3D -255.544690727 Ry :4S 001: 4S -101.280084090 Ry :4PP001: 4P* -89.616659545 Ry :4P 001: 4P -72.706940567 Ry :4DD001: 4D* -54.188950649 Ry :4D 001: 4D -51.081209155 Ry :5S 001: 5S -21.723514713 Ry :5PP001: 5P* -17.203688479 Ry :5P 001: 5P -13.201437308 Ry :4FF001: 4F* -26.753812371 Ry :4F 001: 4F -25.944209973 Ry :5DD001: 5D* -6.597207310 Ry :5D 001: 5D -6.001837533 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.399845529 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3526.640485 0.000000 7235098.013106 7238624.653591 :RTO002: 2 15.066670 0.000000 304.052723 319.119393 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1771347 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8174322 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5120020 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.01857 0.99983 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1574359 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8185338 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5120151 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008651 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000111 :DIS : CHARGE DISTANCE ( 0.0008651 for atom 1 spin 1) 0.0002958 :BIG check (qbig,qrms,qtot) 0.288D-03 0.353D-03 0.296D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.54086 DISTAN 0.0002733 :CHARG: CLM CHARGE TOTAL 14.60468 DISTAN 0.0001571 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.207D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 1.3786 Expected 0.0153 Next 0.0090 All 1.4562 :INFO : Bounds 0.290D-01 0.200D+00 0.112D+02 0.290D-01 :DIRM : MEMORY 8/8 RESCALE 2.073 RED 1.379 PRED 0.015 NEXT 0.009 :INFO : DMIXM and Projections 0.290D-01 0.896D-02 :DIRP : |BROYD|= 0.120D-03 |PRATT|= 0.910D-04 ANGLE= 5.7 DEGREES :DIRB : |BROYD|= 0.159D-03 |PRATT|= 0.230D-03 ANGLE= 72.4 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1574701 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8185289 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5120005 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56471.583865 ------- UO2.scf0 -------- --------- :ITE196:196. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.12856E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74175E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4497328E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4497328E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4993749E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4993749E-02 :DEN : DENSITY INTEGRALS = -20897.706210 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76700 -2.76700 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.41750 -2.76700 -0.65050 v5,v5c,v5x -3.41750 -2.76700 -0.65050 :VZERY:v0,v0c,v0x -0.79728 0.00000 -0.79728 v5,v5c,v5x -0.79728 0.00000 -0.79728 :VZERX:v0,v0c,v0x -0.79728 0.00000 -0.79728 v5,v5c,v5x -0.79728 0.00000 -0.79728 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4835 E(BOTTOM)= -2.997 E(TOP)= -1.970 LOCAL ORBITAL :E1_0001: E( 1)= -0.4760 E(BOTTOM)= -1.482 E(TOP)= 0.530 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4150 E(BOTTOM)= 0.415 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6240 E(BOTTOM)= -1.128 E(TOP)= -0.120 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 199LOs: 30 RKM= 6.60 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4367521 -0.6316364 -0.5899141 -0.5899141 -0.5899141 :EIG00006: -0.5331377 0.3048939 0.3048939 0.3048939 0.5345966 :EIG00011: 0.5345966 0.5345966 0.8534234 0.8534234 0.8534234 :EIG00016: 0.8903640 0.9216658 0.9216658 0.9216658 1.0124749 :EIG00021: 1.0298792 1.0298792 1.5574558 1.5574558 1.5574558 :EIG00026: 1.7711373 1.7711373 1.7711373 2.1596818 2.4938532 :EIG00031: 2.4938532 2.5488273 2.5488273 2.5488273 3.0161445 :EIG00036: 3.0161445 3.0161445 3.1448229 3.1448229 3.1448229 :EIG00041: 3.2419040 3.5466842 3.5466842 3.6860279 3.6860279 :EIG00046: 3.6860279 3.6873873 3.6873873 3.6873873 3.7043633 :EIG00051: 3.7043633 3.8231419 4.0080206 4.0182781 4.0182781 :EIG00056: 4.0182781 4.0872809 4.0872809 4.0872809 4.2705951 :EIG00061: 4.2705951 4.2705951 4.4122569 4.4122569 4.4122569 :EIG00066: 4.7111137 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.08250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.4367521 -2.4367521 -1.1068031 -1.1068031 -0.6316364 -0.6316364 -0.5331412 -0.5331412 -0.4320388 -0.4320388 -0.4320388 -0.4320388 0.3024145 0.3024145 0.3024145 0.3024145 0.3091206 0.3091206 0.5293822 0.5293822 0.5357460 0.5357460 0.5357460 0.5357460 0.8261594 0.8261594 0.8458852 0.8458852 0.8458852 0.8458852 0.9078495 0.9078495 0.9252259 0.9252259 0.9252259 0.9252259 0.9380683 0.9380683 1.0124749 1.0124749 1.0281669 1.0281669 1.0281669 1.0281669 1.5454092 1.5454092 1.5454092 1.5454092 1.5824697 1.5824697 1.6788388 1.6788388 1.7995831 1.7995831 1.7995831 1.7995831 2.1596818 2.1596818 2.4912634 2.4912634 2.4912634 2.4912634 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.309121 0.526398 1.00000000 :BAN00019: 19 0.420971 0.534729 1.00000000 :BAN00020: 20 0.420971 0.534729 1.00000000 :BAN00021: 21 0.496039 0.559599 1.00000000 :BAN00022: 22 0.496039 0.559599 1.00000000 :BAN00023: 23 0.530356 0.593903 1.00000000 :BAN00024: 24 0.530356 0.593903 1.00000000 :BAN00025: 25 0.777368 0.826159 0.94008092 :BAN00026: 26 0.777368 0.826159 0.94008092 :BAN00027: 27 0.810376 0.845885 0.05991907 :BAN00028: 28 0.810376 0.845885 0.05991907 :BAN00029: 29 0.821821 0.845885 0.00000000 :BAN00030: 30 0.821821 0.845885 0.00000000 :BAN00031: 31 0.845525 0.908176 0.00000000 :BAN00032: 32 0.845525 0.908176 0.00000000 :BAN00033: 33 0.873861 0.925226 0.00000000 Energy to separate low and high energystates: 0.72737 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 1.31758 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 26.000 :FER : F E R M I - ENERGY = 0.84716 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.822348 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9879 5.2231 0.4939 2.1024 0.0000 0.0000 0.0000 0.1091 0.4014 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9872 -2.3259 5.2208 -0.6120 0.4891 0.3645 0.2920 0.4183 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0007 0.8435 0.0023 0.8422 0.0048 0.8867 1.8103 0.8397 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.511956 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8597 4.5698 0.0585 0.0171 0.0000 0.0000 0.0000 0.0195 0.0559 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8568 -0.5687 4.5489 0.4331 0.0501 -0.1642 0.0144 -0.2883 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0028 0.8568 0.0209 0.8546 0.0084 0.8334 0.0027 0.8447 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.024014 :SUM : SUM OF EIGENVALUES = -7.851009983 ---------- Eorb.dat -------------- :EORB 0.0 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.753663081 Ry :2S 001: 2S -1588.955306531 Ry :2PP001: 2P* -1531.685200479 Ry :2P 001: 2P -1250.199138525 Ry :3S 001: 3S -400.351888700 Ry :3PP001: 3P* -374.422665595 Ry :3P 001: 3P -309.561906503 Ry :3DD001: 3D* -268.694401825 Ry :3D 001: 3D -255.544682829 Ry :4S 001: 4S -101.280076732 Ry :4PP001: 4P* -89.616652181 Ry :4P 001: 4P -72.706933283 Ry :4DD001: 4D* -54.188943348 Ry :4D 001: 4D -51.081201874 Ry :5S 001: 5S -21.723507664 Ry :5PP001: 5P* -17.203681443 Ry :5P 001: 5P -13.201430310 Ry :4FF001: 4F* -26.753805030 Ry :4F 001: 4F -25.944202642 Ry :5DD001: 5D* -6.597200362 Ry :5D 001: 5D -6.001830599 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.399846848 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3526.638443 0.000000 7235098.012636 7238624.651080 :RTO002: 2 15.066685 0.000000 304.052720 319.119405 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1770856 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8171243 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5119564 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.01812 0.99983 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1574701 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8185289 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5120005 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011018 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000334 :DIS : CHARGE DISTANCE ( 0.0011018 for atom 1 spin 1) 0.0003895 :BIG check (qbig,qrms,qtot) 0.367D-03 0.450D-03 0.390D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.54099 DISTAN 0.0003634 :CHARG: CLM CHARGE TOTAL 14.60468 DISTAN 0.0002000 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.203D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 1.3015 Expected 0.0090 Next 0.0097 All 1.2817 :INFO : Bounds 0.226D-01 0.200D+00 0.103D+02 0.226D-01 :DIRM : MEMORY 8/8 RESCALE 2.033 RED 1.302 PRED 0.009 NEXT 0.010 :INFO : DMIXM and Projections 0.226D-01 0.967D-02 :DIRP : |BROYD|= 0.206D-03 |PRATT|= 0.926D-04 ANGLE= 174.9 DEGREES :DIRB : |BROYD|= 0.268D-03 |PRATT|= 0.229D-03 ANGLE= 111.9 DEGREES MSEC1 MIXING SCHEME WITH 0.023 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1574117 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8185398 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5120243 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56471.584452 ------- UO2.scf0 -------- --------- :ITE197:197. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.12855E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74174E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4497308E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4497308E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4993693E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4993693E-02 :DEN : DENSITY INTEGRALS = -20897.705275 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76698 -2.76698 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.41748 -2.76698 -0.65050 v5,v5c,v5x -3.41748 -2.76698 -0.65050 :VZERY:v0,v0c,v0x -0.79727 0.00000 -0.79727 v5,v5c,v5x -0.79727 0.00000 -0.79727 :VZERX:v0,v0c,v0x -0.79727 0.00000 -0.79727 v5,v5c,v5x -0.79727 0.00000 -0.79727 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4835 E(BOTTOM)= -2.997 E(TOP)= -1.970 LOCAL ORBITAL :E1_0001: E( 1)= -0.4760 E(BOTTOM)= -1.482 E(TOP)= 0.530 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4150 E(BOTTOM)= 0.415 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6240 E(BOTTOM)= -1.128 E(TOP)= -0.120 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 199LOs: 30 RKM= 6.60 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4367626 -0.6316397 -0.5899245 -0.5899245 -0.5899245 :EIG00006: -0.5331401 0.3048887 0.3048887 0.3048887 0.5345917 :EIG00011: 0.5345917 0.5345917 0.8534128 0.8534128 0.8534128 :EIG00016: 0.8903539 0.9216572 0.9216572 0.9216572 1.0124655 :EIG00021: 1.0298690 1.0298690 1.5574491 1.5574491 1.5574491 :EIG00026: 1.7711269 1.7711269 1.7711269 2.1596717 2.4938439 :EIG00031: 2.4938439 2.5488184 2.5488184 2.5488184 3.0161355 :EIG00036: 3.0161355 3.0161355 3.1448121 3.1448121 3.1448121 :EIG00041: 3.2418961 3.5466728 3.5466728 3.6860180 3.6860180 :EIG00046: 3.6860180 3.6873785 3.6873785 3.6873785 3.7043556 :EIG00051: 3.7043556 3.8231323 4.0080097 4.0182681 4.0182681 :EIG00056: 4.0182681 4.0872708 4.0872708 4.0872708 4.2705844 :EIG00061: 4.2705844 4.2705844 4.4122439 4.4122439 4.4122439 :EIG00066: 4.7111025 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.08250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.4367626 -2.4367626 -1.1068137 -1.1068137 -0.6316397 -0.6316397 -0.5331436 -0.5331436 -0.4320493 -0.4320493 -0.4320493 -0.4320493 0.3024093 0.3024093 0.3024093 0.3024093 0.3091154 0.3091154 0.5293777 0.5293777 0.5357409 0.5357409 0.5357409 0.5357409 0.8261489 0.8261489 0.8458750 0.8458750 0.8458750 0.8458750 0.9078393 0.9078393 0.9252170 0.9252170 0.9252170 0.9252170 0.9380595 0.9380595 1.0124655 1.0124655 1.0281567 1.0281567 1.0281567 1.0281567 1.5454025 1.5454025 1.5454025 1.5454025 1.5824630 1.5824630 1.6788284 1.6788284 1.7995728 1.7995728 1.7995728 1.7995728 2.1596717 2.1596717 2.4912541 2.4912541 2.4912541 2.4912541 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.309115 0.526393 1.00000000 :BAN00019: 19 0.420966 0.534726 1.00000000 :BAN00020: 20 0.420966 0.534726 1.00000000 :BAN00021: 21 0.496034 0.559595 1.00000000 :BAN00022: 22 0.496034 0.559595 1.00000000 :BAN00023: 23 0.530351 0.593899 1.00000000 :BAN00024: 24 0.530351 0.593899 1.00000000 :BAN00025: 25 0.777358 0.826149 0.94008080 :BAN00026: 26 0.777358 0.826149 0.94008080 :BAN00027: 27 0.810366 0.845875 0.05991919 :BAN00028: 28 0.810366 0.845875 0.05991919 :BAN00029: 29 0.821811 0.845875 0.00000000 :BAN00030: 30 0.821811 0.845875 0.00000000 :BAN00031: 31 0.845514 0.908166 0.00000000 :BAN00032: 32 0.845514 0.908166 0.00000000 :BAN00033: 33 0.873851 0.925217 0.00000000 Energy to separate low and high energystates: 0.72736 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 1.31757 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 26.000 :FER : F E R M I - ENERGY = 0.84716 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.822189 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9879 5.2231 0.4939 2.1022 0.0000 0.0000 0.0000 0.1091 0.4014 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9872 -2.3259 5.2208 -0.6120 0.4891 0.3645 0.2920 0.4183 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0007 0.8435 0.0023 0.8422 0.0048 0.8867 1.8102 0.8397 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.511962 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8597 4.5698 0.0585 0.0171 0.0000 0.0000 0.0000 0.0195 0.0559 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8568 -0.5687 4.5489 0.4330 0.0501 -0.1642 0.0144 -0.2883 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0028 0.8568 0.0209 0.8546 0.0084 0.8334 0.0027 0.8447 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.023885 :SUM : SUM OF EIGENVALUES = -7.851606111 ---------- Eorb.dat -------------- :EORB 0.0 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.753671589 Ry :2S 001: 2S -1588.955315444 Ry :2PP001: 2P* -1531.685209290 Ry :2P 001: 2P -1250.199147431 Ry :3S 001: 3S -400.351898221 Ry :3PP001: 3P* -374.422675071 Ry :3P 001: 3P -309.561916057 Ry :3DD001: 3D* -268.694411286 Ry :3D 001: 3D -255.544692319 Ry :4S 001: 4S -101.280086686 Ry :4PP001: 4P* -89.616662129 Ry :4P 001: 4P -72.706943297 Ry :4DD001: 4D* -54.188953354 Ry :4D 001: 4D -51.081211901 Ry :5S 001: 5S -21.723518099 Ry :5PP001: 5P* -17.203691885 Ry :5P 001: 5P -13.201440774 Ry :4FF001: 4F* -26.753815062 Ry :4F 001: 4F -25.944212684 Ry :5DD001: 5D* -6.597210833 Ry :5D 001: 5D -6.001841074 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.399845462 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3526.640424 0.000000 7235098.011626 7238624.652050 :RTO002: 2 15.066643 0.000000 304.052724 319.119367 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1771045 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8169652 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5119617 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.01799 0.99983 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1574117 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8185398 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5120243 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012344 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000472 :DIS : CHARGE DISTANCE ( 0.0012344 for atom 1 spin 1) 0.0004429 :BIG check (qbig,qrms,qtot) 0.411D-03 0.505D-03 0.443D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.54076 DISTAN 0.0004122 :CHARG: CLM CHARGE TOTAL 14.60468 DISTAN 0.0002241 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.202D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 1.1275 Expected 0.0097 Next 0.0083 All 1.1227 :INFO : Bounds 0.201D-01 0.200D+00 0.121D+02 0.201D-01 :DIRM : MEMORY 8/8 RESCALE 2.019 RED 1.127 PRED 0.010 NEXT 0.008 :INFO : DMIXM and Projections 0.201D-01 0.825D-02 :DIRP : |BROYD|= 0.288D-03 |PRATT|= 0.929D-04 ANGLE= 5.3 DEGREES :DIRB : |BROYD|= 0.375D-03 |PRATT|= 0.229D-03 ANGLE= 69.7 DEGREES MSEC1 MIXING SCHEME WITH 0.020 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1574918 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8185264 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5119909 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56471.584876 ------- UO2.scf0 -------- --------- :ITE198:198. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.12856E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74176E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4497343E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4497343E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4993810E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4993810E-02 :DEN : DENSITY INTEGRALS = -20897.706692 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76700 -2.76700 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.41751 -2.76700 -0.65051 v5,v5c,v5x -3.41751 -2.76700 -0.65051 :VZERY:v0,v0c,v0x -0.79728 0.00000 -0.79728 v5,v5c,v5x -0.79728 0.00000 -0.79728 :VZERX:v0,v0c,v0x -0.79728 0.00000 -0.79728 v5,v5c,v5x -0.79728 0.00000 -0.79728 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4835 E(BOTTOM)= -2.997 E(TOP)= -1.970 LOCAL ORBITAL :E1_0001: E( 1)= -0.4760 E(BOTTOM)= -1.482 E(TOP)= 0.530 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4150 E(BOTTOM)= 0.415 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6240 E(BOTTOM)= -1.128 E(TOP)= -0.120 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 199LOs: 30 RKM= 6.60 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4367472 -0.6316353 -0.5899094 -0.5899094 -0.5899094 :EIG00006: -0.5331370 0.3048958 0.3048958 0.3048958 0.5345985 :EIG00011: 0.5345985 0.5345985 0.8534284 0.8534284 0.8534284 :EIG00016: 0.8903688 0.9216698 0.9216698 0.9216698 1.0124786 :EIG00021: 1.0298834 1.0298834 1.5574585 1.5574585 1.5574585 :EIG00026: 1.7711414 1.7711414 1.7711414 2.1596862 2.4938569 :EIG00031: 2.4938569 2.5488307 2.5488307 2.5488307 3.0161482 :EIG00036: 3.0161482 3.0161482 3.1448273 3.1448273 3.1448273 :EIG00041: 3.2419071 3.5466888 3.5466888 3.6860319 3.6860319 :EIG00046: 3.6860319 3.6873909 3.6873909 3.6873909 3.7043661 :EIG00051: 3.7043661 3.8231458 4.0080252 4.0182819 4.0182819 :EIG00056: 4.0182819 4.0872848 4.0872848 4.0872848 4.2705994 :EIG00061: 4.2705994 4.2705994 4.4122624 4.4122624 4.4122624 :EIG00066: 4.7111182 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.08250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.4367472 -2.4367472 -1.1067983 -1.1067983 -0.6316353 -0.6316353 -0.5331405 -0.5331405 -0.4320343 -0.4320343 -0.4320343 -0.4320343 0.3024164 0.3024164 0.3024164 0.3024164 0.3091224 0.3091224 0.5293839 0.5293839 0.5357480 0.5357480 0.5357480 0.5357480 0.8261644 0.8261644 0.8458899 0.8458899 0.8458899 0.8458899 0.9078543 0.9078543 0.9252300 0.9252300 0.9252300 0.9252300 0.9380724 0.9380724 1.0124786 1.0124786 1.0281711 1.0281711 1.0281711 1.0281711 1.5454120 1.5454120 1.5454120 1.5454120 1.5824724 1.5824724 1.6788429 1.6788429 1.7995872 1.7995872 1.7995873 1.7995873 2.1596862 2.1596862 2.4912671 2.4912671 2.4912671 2.4912671 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.309122 0.526400 1.00000000 :BAN00019: 19 0.420972 0.534731 1.00000000 :BAN00020: 20 0.420972 0.534731 1.00000000 :BAN00021: 21 0.496041 0.559601 1.00000000 :BAN00022: 22 0.496041 0.559601 1.00000000 :BAN00023: 23 0.530358 0.593904 1.00000000 :BAN00024: 24 0.530358 0.593904 1.00000000 :BAN00025: 25 0.777373 0.826164 0.94008088 :BAN00026: 26 0.777373 0.826164 0.94008088 :BAN00027: 27 0.810381 0.845890 0.05991912 :BAN00028: 28 0.810381 0.845890 0.05991912 :BAN00029: 29 0.821826 0.845890 0.00000000 :BAN00030: 30 0.821826 0.845890 0.00000000 :BAN00031: 31 0.845530 0.908181 0.00000000 :BAN00032: 32 0.845530 0.908181 0.00000000 :BAN00033: 33 0.873866 0.925230 0.00000000 Energy to separate low and high energystates: 0.72737 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 1.31759 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 26.000 :FER : F E R M I - ENERGY = 0.84716 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.821974 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9879 5.2231 0.4939 2.1020 0.0000 0.0000 0.0000 0.1091 0.4014 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9872 -2.3259 5.2208 -0.6120 0.4891 0.3645 0.2920 0.4183 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0007 0.8435 0.0023 0.8422 0.0048 0.8867 1.8100 0.8397 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.511972 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8597 4.5698 0.0585 0.0171 0.0000 0.0000 0.0000 0.0195 0.0559 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8568 -0.5687 4.5489 0.4331 0.0501 -0.1642 0.0144 -0.2883 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0028 0.8568 0.0209 0.8546 0.0084 0.8334 0.0027 0.8447 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.023639 :SUM : SUM OF EIGENVALUES = -7.851519966 ---------- Eorb.dat -------------- :EORB 0.0 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.753658188 Ry :2S 001: 2S -1588.955301400 Ry :2PP001: 2P* -1531.685195403 Ry :2P 001: 2P -1250.199133397 Ry :3S 001: 3S -400.351883307 Ry :3PP001: 3P* -374.422660217 Ry :3P 001: 3P -309.561901108 Ry :3DD001: 3D* -268.694396450 Ry :3D 001: 3D -255.544677445 Ry :4S 001: 4S -101.280071387 Ry :4PP001: 4P* -89.616646836 Ry :4P 001: 4P -72.706927947 Ry :4DD001: 4D* -54.188938007 Ry :4D 001: 4D -51.081196535 Ry :5S 001: 5S -21.723502279 Ry :5PP001: 5P* -17.203676067 Ry :5P 001: 5P -13.201424963 Ry :4FF001: 4F* -26.753799659 Ry :4F 001: 4F -25.944197273 Ry :5DD001: 5D* -6.597195071 Ry :5D 001: 5D -6.001825324 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.399847814 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3526.637744 0.000000 7235098.012764 7238624.650508 :RTO002: 2 15.066691 0.000000 304.052719 319.119410 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1770538 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8167502 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5119717 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.01775 0.99984 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1574918 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8185264 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5119909 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013949 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000171 :DIS : CHARGE DISTANCE ( 0.0013949 for atom 1 spin 1) 0.0004764 :BIG check (qbig,qrms,qtot) 0.465D-03 0.570D-03 0.476D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.54109 DISTAN 0.0004413 :CHARG: CLM CHARGE TOTAL 14.60468 DISTAN 0.0002533 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.209D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 1.1008 Expected 0.0083 Next 0.0078 All 1.1201 :INFO : Bounds 0.180D-01 0.200D+00 0.129D+02 0.180D-01 :DIRM : MEMORY 8/8 RESCALE 2.086 RED 1.101 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.180D-01 0.777D-02 :DIRP : |BROYD|= 0.804D-04 |PRATT|= 0.917D-04 ANGLE= 175.0 DEGREES :DIRB : |BROYD|= 0.102D-03 |PRATT|= 0.230D-03 ANGLE= 115.3 DEGREES MSEC1 MIXING SCHEME WITH 0.018 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1574705 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8185316 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5119990 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56471.585033 ------- UO2.scf0 -------- --------- :ITE199:199. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.12856E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74175E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4497338E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4497338E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4993794E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4993794E-02 :DEN : DENSITY INTEGRALS = -20897.706486 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76699 -2.76699 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.41750 -2.76699 -0.65050 v5,v5c,v5x -3.41750 -2.76699 -0.65050 :VZERY:v0,v0c,v0x -0.79728 0.00000 -0.79728 v5,v5c,v5x -0.79728 0.00000 -0.79728 :VZERX:v0,v0c,v0x -0.79728 0.00000 -0.79728 v5,v5c,v5x -0.79728 0.00000 -0.79728 ------- UO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4835 E(BOTTOM)= -2.997 E(TOP)= -1.970 LOCAL ORBITAL :E1_0001: E( 1)= -0.4760 E(BOTTOM)= -1.482 E(TOP)= 0.530 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4150 E(BOTTOM)= 0.415 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6240 E(BOTTOM)= -1.128 E(TOP)= -0.120 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 199LOs: 30 RKM= 6.60 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4367507 -0.6316370 -0.5899130 -0.5899130 -0.5899130 :EIG00006: -0.5331384 0.3048935 0.3048935 0.3048935 0.5345964 :EIG00011: 0.5345964 0.5345964 0.8534250 0.8534250 0.8534250 :EIG00016: 0.8903656 0.9216670 0.9216670 0.9216670 1.0124749 :EIG00021: 1.0298796 1.0298796 1.5574559 1.5574559 1.5574559 :EIG00026: 1.7711375 1.7711375 1.7711375 2.1596823 2.4938534 :EIG00031: 2.4938534 2.5488272 2.5488272 2.5488272 3.0161448 :EIG00036: 3.0161448 3.0161448 3.1448233 3.1448233 3.1448233 :EIG00041: 3.2419040 3.5466846 3.5466846 3.6860282 3.6860282 :EIG00046: 3.6860282 3.6873874 3.6873874 3.6873874 3.7043630 :EIG00051: 3.7043630 3.8231422 4.0080212 4.0182780 4.0182780 :EIG00056: 4.0182780 4.0872809 4.0872809 4.0872809 4.2705954 :EIG00061: 4.2705954 4.2705954 4.4122576 4.4122576 4.4122576 :EIG00066: 4.7111141 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- UO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.08250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.4367507 -2.4367507 -1.1068019 -1.1068019 -0.6316370 -0.6316370 -0.5331419 -0.5331419 -0.4320379 -0.4320379 -0.4320379 -0.4320379 0.3024142 0.3024142 0.3024142 0.3024142 0.3091202 0.3091202 0.5293819 0.5293819 0.5357459 0.5357459 0.5357459 0.5357459 0.8261610 0.8261610 0.8458867 0.8458867 0.8458867 0.8458867 0.9078511 0.9078511 0.9252271 0.9252271 0.9252271 0.9252271 0.9380695 0.9380695 1.0124749 1.0124749 1.0281674 1.0281674 1.0281674 1.0281674 1.5454094 1.5454094 1.5454094 1.5454094 1.5824698 1.5824698 1.6788390 1.6788390 1.7995833 1.7995833 1.7995833 1.7995833 2.1596823 2.1596823 2.4912636 2.4912636 2.4912636 2.4912636 ******************************************************** ------- UO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00018: 18 0.309120 0.526397 1.00000000 :BAN00019: 19 0.420970 0.534729 1.00000000 :BAN00020: 20 0.420970 0.534729 1.00000000 :BAN00021: 21 0.496039 0.559599 1.00000000 :BAN00022: 22 0.496039 0.559599 1.00000000 :BAN00023: 23 0.530356 0.593903 1.00000000 :BAN00024: 24 0.530356 0.593903 1.00000000 :BAN00025: 25 0.777370 0.826161 0.94008080 :BAN00026: 26 0.777370 0.826161 0.94008080 :BAN00027: 27 0.810378 0.845887 0.05991920 :BAN00028: 28 0.810378 0.845887 0.05991920 :BAN00029: 29 0.821822 0.845887 0.00000000 :BAN00030: 30 0.821822 0.845887 0.00000000 :BAN00031: 31 0.845526 0.908178 0.00000000 :BAN00032: 32 0.845526 0.908178 0.00000000 :BAN00033: 33 0.873862 0.925227 0.00000000 Energy to separate low and high energystates: 0.72737 :NLDA : NUMBER OF ELECTRONS = 26.000 :FLDA : F E R M I - ENERGY = 1.31758 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 26.000 :FER : F E R M I - ENERGY = 0.84716 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.821913 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9879 5.2231 0.4939 2.1019 0.0000 0.0000 0.0000 0.1091 0.4014 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9872 -2.3259 5.2208 -0.6120 0.4891 0.3645 0.2920 0.4183 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0007 0.8435 0.0023 0.8422 0.0048 0.8867 1.8099 0.8397 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.511931 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8597 4.5697 0.0585 0.0171 0.0000 0.0000 0.0000 0.0195 0.0559 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8568 -0.5687 4.5489 0.4330 0.0501 -0.1642 0.0144 -0.2883 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0028 0.8568 0.0209 0.8546 0.0084 0.8334 0.0027 0.8447 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.023502 :SUM : SUM OF EIGENVALUES = -7.851853475 ---------- Eorb.dat -------------- :EORB 0.0 ------- UO2.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8512.753658208 Ry :2S 001: 2S -1588.955301761 Ry :2PP001: 2P* -1531.685195679 Ry :2P 001: 2P -1250.199133754 Ry :3S 001: 3S -400.351884320 Ry :3PP001: 3P* -374.422661172 Ry :3P 001: 3P -309.561902180 Ry :3DD001: 3D* -268.694397383 Ry :3D 001: 3D -255.544678415 Ry :4S 001: 4S -101.280073318 Ry :4PP001: 4P* -89.616648756 Ry :4P 001: 4P -72.706930011 Ry :4DD001: 4D* -54.188940048 Ry :4D 001: 4D -51.081198617 Ry :5S 001: 5S -21.723505080 Ry :5PP001: 5P* -17.203678898 Ry :5P 001: 5P -13.201427879 Ry :4FF001: 4F* -26.753801692 Ry :4F 001: 4F -25.944199327 Ry :5DD001: 5D* -6.597198067 Ry :5D 001: 5D -6.001828345 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.399848031 Ry ------- UO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3526.637921 0.000000 7235098.011204 7238624.649125 :RTO002: 2 15.066680 0.000000 304.052720 319.119400 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1770584 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8166893 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5119313 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.01761 0.99984 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1574705 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8185316 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5119990 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014458 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000511 :DIS : CHARGE DISTANCE ( 0.0014458 for atom 1 spin 1) 0.0005160 :BIG check (qbig,qrms,qtot) 0.482D-03 0.591D-03 0.516D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.54100 DISTAN 0.0004790 :CHARG: CLM CHARGE TOTAL 14.60468 DISTAN 0.0002627 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.210D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 1.0615 Expected 0.0078 Next 0.0078 All 1.0449 :INFO : Bounds 0.172D-01 0.200D+00 0.129D+02 0.172D-01 :DIRM : MEMORY 8/8 RESCALE 2.098 RED 1.061 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.172D-01 0.777D-02 :DIRP : |BROYD|= 0.133D-03 |PRATT|= 0.959D-04 ANGLE= 174.4 DEGREES :DIRB : |BROYD|= 0.179D-03 |PRATT|= 0.230D-03 ANGLE= 104.7 DEGREES MSEC1 MIXING SCHEME WITH 0.017 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1574331 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8185351 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5120159 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56471.585300