------- UN.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.90082E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.79003E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9223869E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9223869E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4417690E-05 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4417690E-05 :DEN : DENSITY INTEGRALS = -20816.743173 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.58730 -3.58730 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.94697 -3.58730 -1.35967 v5,v5c,v5x -4.94697 -3.58730 -1.35967 :VZERY:v0,v0c,v0x -0.90224 0.00000 -0.90224 v5,v5c,v5x -0.90224 0.00000 -0.90224 :VZERX:v0,v0c,v0x -0.90224 0.00000 -0.90224 v5,v5c,v5x -0.90224 0.00000 -0.90224 ------- UN.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)= -2.2150 E(BOTTOM)= -2.291 E(TOP)= -2.139 LOCAL ORBITAL :E1_0001: E( 1)= -0.4080 E(BOTTOM)= -0.698 E(TOP)= -0.118 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8900 E(BOTTOM)= 0.890 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.356 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2185347 -0.3211308 -0.3211308 -0.3211308 -0.1107594 :EIG00006: 0.7258708 0.7258708 0.7258708 0.9407210 1.0708428 :EIG00011: 1.0708428 1.0708428 1.0960296 1.0960296 1.0960296 :EIG00016: 1.1525624 1.2158119 1.2158119 1.2158119 1.2949114 :EIG00021: 1.2949114 1.9160347 2.9858870 2.9858870 2.9858870 :EIG00026: 3.1102558 3.1102558 3.1102558 3.3423381 3.3423381 :EIG00031: 3.3919768 3.4925949 3.4925949 3.4925949 4.2709326 :EIG00036: 4.2709326 4.2709326 4.3897542 4.3897542 4.6530377 :EIG00041: 4.6530377 4.6530377 4.7947562 4.7947562 4.7947562 :EIG00046: 4.8955294 4.9982491 4.9982491 4.9982491 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.910000000000083 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.2185347 -2.2185347 -0.8573861 -0.8573861 -0.1552402 -0.1552402 -0.1552402 -0.1552402 -0.1107594 -0.1107594 0.7152443 0.7152443 0.7301511 0.7301511 0.7301511 0.7301511 0.9351978 0.9351978 1.0587190 1.0587190 1.0587190 1.0587190 1.0887753 1.0887753 1.0909713 1.0909713 1.0939377 1.0939377 1.0939377 1.0939377 1.1525624 1.1525624 1.2145619 1.2145619 1.2145619 1.2145619 1.2335762 1.2335762 1.2973009 1.2973009 1.2973009 1.2973009 1.9165972 1.9165972 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.515718 0.742534 1.00000000 :BAN00013: 13 0.622831 0.801688 1.00000000 :BAN00014: 14 0.622831 0.801688 1.00000000 :BAN00015: 15 0.629706 0.876044 1.00000000 :BAN00016: 16 0.629706 0.876044 1.00000000 :BAN00017: 17 0.824280 0.979815 1.00000000 :BAN00018: 18 0.824280 0.979815 1.00000000 :BAN00019: 19 0.956675 1.058719 0.49991645 :BAN00020: 20 0.956675 1.058719 0.49991645 :BAN00021: 21 0.991222 1.058719 0.00008355 :BAN00022: 22 0.991222 1.058719 0.00008355 :BAN00023: 23 1.045971 1.088775 0.00000000 :BAN00024: 24 1.045971 1.088775 0.00000000 :BAN00025: 25 1.058813 1.098302 0.00000000 :BAN00026: 26 1.058813 1.098302 0.00000000 :BAN00027: 27 1.072406 1.125341 0.00000000 Energy to separate low and high energystates: 0.46572 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.49137 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.90623 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.763097 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2416 6.0495 1.3097 3.0809 0.0000 0.0000 0.0000 0.7039 0.6483 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0388 -2.1481 5.6528 -0.4605 0.1443 -0.0682 0.0625 -0.0378 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2028 0.6354 0.3967 0.7350 1.1654 0.7251 3.0184 0.9457 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.860216 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3314 2.5096 0.0169 0.0020 0.0000 0.0000 0.0000 0.0090 0.0110 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3014 -0.0577 0.0705 -0.2631 0.0054 -0.3660 0.0008 -0.4774 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0300 0.7344 2.4391 0.7065 0.0115 0.8751 0.0011 0.8760 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = -0.196839028 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 10.8178671001 = 12.2096643955 sum_i Sigma_oo(i)*n(i)/2= 15.0599619474 *n/2= 15.883297001 :EORB -0.372302263414 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.884345520 Ry :2S 001: 2S -1588.611598093 Ry :2PP001: 2P* -1531.537465552 Ry :2P 001: 2P -1250.033987558 Ry :3S 001: 3S -400.096744769 Ry :3PP001: 3P* -374.219652467 Ry :3P 001: 3P -309.358262401 Ry :3DD001: 3D* -268.490989009 Ry :3D 001: 3D -255.340595975 Ry :4S 001: 4S -101.039279047 Ry :4PP001: 4P* -89.395162367 Ry :4P 001: 4P -72.481585748 Ry :4DD001: 4D* -53.971209499 Ry :4D 001: 4D -50.863063587 Ry :5S 001: 5S -21.507821561 Ry :5PP001: 5P* -16.990741664 Ry :5P 001: 5P -12.978798287 Ry :4FF001: 4F* -26.542460238 Ry :4F 001: 4F -25.732756452 Ry :5DD001: 5D* -6.374320824 Ry :5D 001: 5D -5.777423120 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.663704236 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3542.063376 0.000000 7230323.275073 7233865.338450 :RTO002: 2 9.188372 0.000000 199.703671 208.892043 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.3759995 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.7628811 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.8602147 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99910 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6069670 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.4749372 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9180957 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.4888235 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0528842 :DIS : CHARGE DISTANCE ( 0.4888235 for atom 1 spin 1) 0.2708539 :BIG check (qbig,qrms,qtot) 0.163D+00 0.246D+00 0.271D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.67554 DISTAN 0.2583350 :CHARG: CLM CHARGE TOTAL 15.63502 DISTAN 0.0906610 :REDuction and DMIX in Broyd: 0.6818 0.1364 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6012155 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.4821358 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9166487 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56272.965267 ------- UN.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.89810E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.78691E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9244101E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9244101E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4246289E-05 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4246289E-05 :DEN : DENSITY INTEGRALS = -20817.806881 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.57693 -3.57693 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.93423 -3.57693 -1.35730 v5,v5c,v5x -4.93423 -3.57693 -1.35730 :VZERY:v0,v0c,v0x -0.90114 0.00000 -0.90114 v5,v5c,v5x -0.90114 0.00000 -0.90114 :VZERX:v0,v0c,v0x -0.90114 0.00000 -0.90114 v5,v5c,v5x -0.90114 0.00000 -0.90114 ------- UN.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)= -2.2100 E(BOTTOM)= -2.287 E(TOP)= -2.133 LOCAL ORBITAL :E1_0001: E( 1)= -0.4050 E(BOTTOM)= -0.696 E(TOP)= -0.114 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8950 E(BOTTOM)= 0.895 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.360 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2137114 -0.3180537 -0.3180537 -0.3180537 -0.1134398 :EIG00006: 0.7250730 0.7250730 0.7250730 0.9447127 1.0705488 :EIG00011: 1.0705488 1.0705488 1.1023484 1.1023484 1.1023484 :EIG00016: 1.1509786 1.2198081 1.2198081 1.2198081 1.2951870 :EIG00021: 1.2951870 1.9167908 2.9840776 2.9840776 2.9840776 :EIG00026: 3.1100310 3.1100310 3.1100310 3.3415751 3.3415751 :EIG00031: 3.3904646 3.4925088 3.4925088 3.4925088 4.2689881 :EIG00036: 4.2689881 4.2689881 4.3893310 4.3893310 4.6524054 :EIG00041: 4.6524054 4.6524054 4.7930197 4.7930197 4.7930197 :EIG00046: 4.8945995 4.9977350 4.9977350 4.9977350 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.905000000000083 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.2137114 -2.2137114 -0.8534100 -0.8534100 -0.1524988 -0.1524988 -0.1524988 -0.1524988 -0.1134398 -0.1134398 0.7140536 0.7140536 0.7296183 0.7296183 0.7296183 0.7296183 0.9393320 0.9393320 1.0584756 1.0584756 1.0584756 1.0584756 1.0884266 1.0884266 1.0971654 1.0971654 1.1000330 1.1000330 1.1000330 1.1000330 1.1509786 1.1509786 1.2186178 1.2186178 1.2186178 1.2186178 1.2377807 1.2377807 1.2975562 1.2975562 1.2975562 1.2975562 1.9173613 1.9173613 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.513877 0.741098 1.00000000 :BAN00013: 13 0.620622 0.801498 1.00000000 :BAN00014: 14 0.620622 0.801498 1.00000000 :BAN00015: 15 0.627438 0.874984 1.00000000 :BAN00016: 16 0.627438 0.874984 1.00000000 :BAN00017: 17 0.823912 0.984588 1.00000000 :BAN00018: 18 0.823912 0.984588 1.00000000 :BAN00019: 19 0.959252 1.058476 0.49909752 :BAN00020: 20 0.959252 1.058476 0.49909752 :BAN00021: 21 0.996234 1.058476 0.00090248 :BAN00022: 22 0.996234 1.058476 0.00090248 :BAN00023: 23 1.051021 1.088427 0.00000000 :BAN00024: 24 1.051021 1.088427 0.00000000 :BAN00025: 25 1.064053 1.103295 0.00000000 :BAN00026: 26 1.064053 1.103295 0.00000000 :BAN00027: 27 1.078097 1.129433 0.00000000 Energy to separate low and high energystates: 0.46388 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.49654 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.90489 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.755540 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2408 6.0462 1.3039 3.0829 0.0000 0.0000 0.0000 0.6996 0.6470 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0386 -2.1435 5.6493 -0.4579 0.1442 -0.0706 0.0624 -0.0402 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2023 0.6328 0.3969 0.7339 1.1598 0.7247 3.0205 0.9469 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.863812 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3322 2.5122 0.0171 0.0020 0.0000 0.0000 0.0000 0.0090 0.0112 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3025 -0.0606 0.0714 -0.2612 0.0055 -0.3638 0.0008 -0.4747 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0298 0.7322 2.4407 0.7050 0.0116 0.8777 0.0011 0.8782 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = -0.156144103 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 10.5646734656 = 12.0769602403 sum_i Sigma_oo(i)*n(i)/2= 14.775888387 *n/2= 15.5712732622 :EORB -0.367978330121 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.868925457 Ry :2S 001: 2S -1588.596145263 Ry :2PP001: 2P* -1531.522021657 Ry :2P 001: 2P -1250.018537193 Ry :3S 001: 3S -400.081525187 Ry :3PP001: 3P* -374.204392020 Ry :3P 001: 3P -309.343112221 Ry :3DD001: 3D* -268.475713675 Ry :3D 001: 3D -255.325346032 Ry :4S 001: 4S -101.025437471 Ry :4PP001: 4P* -89.381308396 Ry :4P 001: 4P -72.467998132 Ry :4DD001: 4D* -53.957590084 Ry :4D 001: 4D -50.849520609 Ry :5S 001: 5S -21.496262749 Ry :5PP001: 5P* -16.979390922 Ry :5P 001: 5P -12.968060995 Ry :4FF001: 4F* -26.528785200 Ry :4F 001: 4F -25.719121235 Ry :5DD001: 5D* -6.364365140 Ry :5D 001: 5D -5.767702788 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.668174633 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3537.860176 0.000000 7230320.213728 7233858.073904 :RTO002: 2 9.197396 0.000000 199.704478 208.901874 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.3799688 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.7553226 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.8638105 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99910 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6012155 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.4821358 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9166487 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.4638472 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0485671 :DIS : CHARGE DISTANCE ( 0.4638472 for atom 1 spin 1) 0.2562071 :BIG check (qbig,qrms,qtot) 0.155D+00 0.233D+00 0.256D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.63829 DISTAN 0.2519362 :CHARG: CLM CHARGE TOTAL 15.63519 DISTAN 0.0858009 :REDuction and DMIX in Broyd: 0.6990 0.1398 :INFO : Dynamic rescale 0.147D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9609 Expected 1.0000 Next 0.4150 All 0.9554 :INFO : Bounds 0.262D-01 0.200D+00 0.241D+00 0.262D-01 :DIRM : MEMORY 1/8 RESCALE 1.475 RED 0.961 PRED 1.000 NEXT 0.415 :INFO : DMIXM and Projections 0.262D-01 0.415D+00 :DIRP : |BROYD|= 0.123D+01 |PRATT|= 0.683D-01 ANGLE= 0.0 DEGREES :DIRB : |BROYD|= 0.216D+01 |PRATT|= 0.120D+00 ANGLE= 0.1 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4975608 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.6105899 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.8918494 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56272.940778 ------- UN.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.84878E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.73083E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9561011E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9561011E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6221120E-05 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6221120E-05 :DEN : DENSITY INTEGRALS = -20836.379527 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.38891 -3.38891 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.69558 -3.38891 -1.30667 v5,v5c,v5x -4.69558 -3.38891 -1.30667 :VZERY:v0,v0c,v0x -0.87959 0.00000 -0.87959 v5,v5c,v5x -0.87959 0.00000 -0.87959 :VZERX:v0,v0c,v0x -0.87959 0.00000 -0.87959 v5,v5c,v5x -0.87959 0.00000 -0.87959 ------- UN.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)= -2.1250 E(BOTTOM)= -2.208 E(TOP)= -2.042 LOCAL ORBITAL :E1_0001: E( 1)= -0.3560 E(BOTTOM)= -0.664 E(TOP)= -0.048 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9700 E(BOTTOM)= 0.970 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.422 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1299503 -0.2654136 -0.2654136 -0.2654136 -0.1614484 :EIG00006: 0.7022151 0.7022151 0.7022151 1.0076956 1.0638085 :EIG00011: 1.0638085 1.0638085 1.1227863 1.2120008 1.2120008 :EIG00016: 1.2120008 1.2961986 1.2961986 1.2961986 1.2984266 :EIG00021: 1.2984266 1.9383053 2.9554583 2.9554583 2.9554583 :EIG00026: 3.1048289 3.1048289 3.1048289 3.3268894 3.3268894 :EIG00031: 3.3629066 3.4908412 3.4908412 3.4908412 4.2367445 :EIG00036: 4.2367445 4.2367445 4.3811231 4.3811231 4.6400320 :EIG00041: 4.6400320 4.6400320 4.7617261 4.7617261 4.7617261 :EIG00046: 4.8771967 4.9867704 4.9867704 4.9867704 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.842500000000084 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.1299503 -2.1299503 -0.7841321 -0.7841321 -0.1614484 -0.1614484 -0.1060404 -0.1060404 -0.1060404 -0.1060404 0.6854202 0.6854202 0.7106438 0.7106438 0.7106438 0.7106438 1.0043869 1.0043869 1.0525795 1.0525795 1.0525795 1.0525795 1.0807548 1.0807548 1.1227863 1.1227863 1.2050798 1.2050798 1.2060922 1.2060922 1.2060922 1.2060922 1.2967350 1.2967350 1.2967350 1.2967350 1.3004664 1.3004664 1.3004664 1.3004664 1.3163378 1.3163378 1.9390207 1.9390207 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.480083 0.710331 1.00000000 :BAN00013: 13 0.579908 0.787168 1.00000000 :BAN00014: 14 0.579908 0.787168 1.00000000 :BAN00015: 15 0.585789 0.850434 1.00000000 :BAN00016: 16 0.585789 0.850434 1.00000000 :BAN00017: 17 0.813624 1.058997 1.00000000 :BAN00018: 18 0.813624 1.058997 1.00000000 :BAN00019: 19 0.992109 1.100156 0.49184429 :BAN00020: 20 0.992109 1.100156 0.49184429 :BAN00021: 21 1.052579 1.109120 0.00815571 :BAN00022: 22 1.052579 1.109120 0.00815571 :BAN00023: 23 1.080755 1.170787 0.00000000 :BAN00024: 24 1.080755 1.170787 0.00000000 :BAN00025: 25 1.122786 1.198048 0.00000000 :BAN00026: 26 1.122786 1.198048 0.00000000 :BAN00027: 27 1.169441 1.212099 0.00000000 Energy to separate low and high energystates: 0.43008 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.57423 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.90992 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.466174 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2303 6.0145 1.2762 2.8581 0.0000 0.0000 0.0000 0.6554 0.6687 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0349 -2.0622 5.5817 -0.4127 0.1433 -0.1113 0.0617 -0.0795 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1954 0.6002 0.4328 0.7110 1.1329 0.7178 2.7963 0.9865 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.045574 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3502 2.6720 0.0208 0.0022 0.0000 0.0000 0.0000 0.0098 0.0151 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3202 -0.1122 0.0909 -0.2281 0.0060 -0.3228 0.0009 -0.4352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0301 0.6988 2.5812 0.6766 0.0147 0.9132 0.0013 0.9196 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = 0.517534411 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 8.2626134568 = 10.8038209312 sum_i Sigma_oo(i)*n(i)/2= 11.9260050954 *n/2= 12.4704196999 :EORB -0.309268081682 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.602150429 Ry :2S 001: 2S -1588.328231665 Ry :2PP001: 2P* -1531.254406572 Ry :2P 001: 2P -1249.750674642 Ry :3S 001: 3S -399.816732352 Ry :3PP001: 3P* -373.938963065 Ry :3P 001: 3P -309.079468191 Ry :3DD001: 3D* -268.210051434 Ry :3D 001: 3D -255.060080367 Ry :4S 001: 4S -100.783773624 Ry :4PP001: 4P* -89.139441670 Ry :4P 001: 4P -72.230625915 Ry :4DD001: 4D* -53.719684309 Ry :4D 001: 4D -50.612902930 Ry :5S 001: 5S -21.293354534 Ry :5PP001: 5P* -16.780099079 Ry :5P 001: 5P -12.779430776 Ry :4FF001: 4F* -26.289887365 Ry :4F 001: 4F -25.480899229 Ry :5DD001: 5D* -6.189498471 Ry :5D 001: 5D -5.596978327 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.746706546 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3464.342547 0.000000 7230268.668583 7233733.011129 :RTO002: 2 9.379870 0.000000 199.717393 209.097263 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4875215 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.4659286 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.0455728 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99902 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4975608 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.6105899 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.8918494 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1329768 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1378402 :DIS : CHARGE DISTANCE ( 0.1378402 for atom 2 spin 1) 0.1354085 :BIG check (qbig,qrms,qtot) 0.459D-01 0.958D-01 0.135D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.11647 DISTAN 0.1366889 :CHARG: CLM CHARGE TOTAL 15.63832 DISTAN 0.0446159 :REDuction and DMIX in Broyd: 0.8628 0.1726 :INFO : Dynamic rescale 0.146D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.5314 Expected 0.4150 Next 0.8536 All 0.5273 :INFO : Bounds 0.496D-01 0.200D+00 0.117D+00 0.496D-01 :DIRM : MEMORY 2/8 RESCALE 1.461 RED 0.531 PRED 0.415 NEXT 0.854 :INFO : DMIXM and Projections 0.496D-01 0.854D+00 :DIRP : |BROYD|= 0.182D+00 |PRATT|= 0.696D-01 ANGLE= 170.9 DEGREES :DIRB : |BROYD|= 0.428D+00 |PRATT|= 0.120D+00 ANGLE= 74.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.5171136 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.5807113 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9021751 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56272.583002 ------- UN.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.85791E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.74371E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9492424E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9492424E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5282420E-05 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5282420E-05 :DEN : DENSITY INTEGRALS = -20831.824506 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.42089 -3.42089 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.73629 -3.42089 -1.31540 v5,v5c,v5x -4.73629 -3.42089 -1.31540 :VZERY:v0,v0c,v0x -0.88342 0.00000 -0.88342 v5,v5c,v5x -0.88342 0.00000 -0.88342 :VZERX:v0,v0c,v0x -0.88342 0.00000 -0.88342 v5,v5c,v5x -0.88342 0.00000 -0.88342 ------- UN.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)= -2.1455 E(BOTTOM)= -2.227 E(TOP)= -2.064 LOCAL ORBITAL :E1_0001: E( 1)= -0.3680 E(BOTTOM)= -0.672 E(TOP)= -0.064 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9500 E(BOTTOM)= 0.950 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.406 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1502234 -0.2786469 -0.2786469 -0.2786469 -0.1496991 :EIG00006: 0.7090006 0.7090006 0.7090006 0.9929016 1.0637066 :EIG00011: 1.0637066 1.0637066 1.1281120 1.1859431 1.1859431 :EIG00016: 1.1859431 1.2775517 1.2775517 1.2775517 1.2963456 :EIG00021: 1.2963456 1.9306658 2.9612607 2.9612607 2.9612607 :EIG00026: 3.1045957 3.1045957 3.1045957 3.3284921 3.3284921 :EIG00031: 3.3679715 3.4901619 3.4901619 3.4901619 4.2429511 :EIG00036: 4.2429511 4.2429511 4.3822724 4.3822724 4.6411216 :EIG00041: 4.6411216 4.6411216 4.7677204 4.7677204 4.7677204 :EIG00046: 4.8799851 4.9871379 4.9871379 4.9871379 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.855000000000084 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.1502234 -2.1502234 -0.8012228 -0.8012228 -0.1496991 -0.1496991 -0.1178186 -0.1178186 -0.1178186 -0.1178186 0.6934555 0.6934555 0.7165804 0.7165804 0.7165804 0.7165804 0.9892029 0.9892029 1.0522952 1.0522952 1.0522952 1.0522952 1.0808598 1.0808598 1.1281120 1.1281120 1.1793382 1.1793382 1.1809249 1.1809249 1.1809249 1.1809249 1.2775255 1.2775255 1.2775255 1.2775255 1.2973191 1.2973191 1.2984528 1.2984528 1.2984528 1.2984528 1.9313477 1.9313477 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.487409 0.718498 1.00000000 :BAN00013: 13 0.589602 0.789625 1.00000000 :BAN00014: 14 0.589602 0.789625 1.00000000 :BAN00015: 15 0.595723 0.857090 1.00000000 :BAN00016: 16 0.595723 0.857090 1.00000000 :BAN00017: 17 0.814492 1.042104 1.00000000 :BAN00018: 18 0.814492 1.042104 1.00000000 :BAN00019: 19 0.985001 1.078956 0.49937216 :BAN00020: 20 0.985001 1.078956 0.49937216 :BAN00021: 21 1.052295 1.086693 0.00062784 :BAN00022: 22 1.052295 1.086693 0.00062784 :BAN00023: 23 1.080860 1.146344 0.00000000 :BAN00024: 24 1.080860 1.146344 0.00000000 :BAN00025: 25 1.128112 1.175788 0.00000000 :BAN00026: 26 1.128112 1.175788 0.00000000 :BAN00027: 27 1.150225 1.187660 0.00000000 Energy to separate low and high energystates: 0.43741 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.55766 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.91508 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.514387 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2335 6.0256 1.3053 2.8640 0.0000 0.0000 0.0000 0.6688 0.6837 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0359 -2.0818 5.5988 -0.4242 0.1438 -0.1017 0.0618 -0.0701 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1976 0.6094 0.4268 0.7160 1.1615 0.7204 2.8022 0.9801 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.005969 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3451 2.6382 0.0202 0.0022 0.0000 0.0000 0.0000 0.0096 0.0144 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3149 -0.0993 0.0856 -0.2368 0.0059 -0.3336 0.0009 -0.4445 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0302 0.7074 2.5526 0.6847 0.0143 0.9025 0.0013 0.9079 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = 0.343013872 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 8.89305861534 = 11.1432071841 sum_i Sigma_oo(i)*n(i)/2= 12.707065141 *n/2= 13.2731988539 :EORB -0.321934397831 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.670494708 Ry :2S 001: 2S -1588.396087179 Ry :2PP001: 2P* -1531.322382561 Ry :2P 001: 2P -1249.818528569 Ry :3S 001: 3S -399.882550801 Ry :3PP001: 3P* -374.005038476 Ry :3P 001: 3P -309.144926273 Ry :3DD001: 3D* -268.276220534 Ry :3D 001: 3D -255.126089879 Ry :4S 001: 4S -100.842792760 Ry :4PP001: 4P* -89.198527098 Ry :4P 001: 4P -72.288424228 Ry :4DD001: 4D* -53.777636969 Ry :4D 001: 4D -50.670484248 Ry :5S 001: 5S -21.341572864 Ry :5PP001: 5P* -16.827410214 Ry :5P 001: 5P -12.824077215 Ry :4FF001: 4F* -26.348041970 Ry :4F 001: 4F -25.538862220 Ry :5DD001: 5D* -6.230833238 Ry :5D 001: 5D -5.637320565 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.722810520 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3481.584002 0.000000 7230283.669008 7233765.253010 :RTO002: 2 9.324466 0.000000 199.709843 209.034308 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4789449 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.5141483 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.0059677 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99906 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.5171136 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.5807113 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9021751 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0679245 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0932193 :DIS : CHARGE DISTANCE ( 0.0932193 for atom 2 spin 1) 0.0805719 :BIG check (qbig,qrms,qtot) 0.311D-01 0.577D-01 0.806D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.07470 DISTAN 0.1534253 :CHARG: CLM CHARGE TOTAL 15.63766 DISTAN 0.0272020 :REDuction and DMIX in Broyd: 0.9512 0.1902 :INFO : Dynamic rescale 0.134D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.9032 Expected 0.8536 Next 0.6927 All 0.7973 :INFO : Bounds 0.622D-01 0.200D+00 0.144D+00 0.622D-01 :DIRM : MEMORY 3/8 RESCALE 1.335 RED 0.903 PRED 0.854 NEXT 0.693 :INFO : DMIXM and Projections 0.622D-01 0.693D+00 :DIRP : |BROYD|= 0.276D+00 |PRATT|= 0.896D-01 ANGLE= 4.2 DEGREES :DIRB : |BROYD|= 0.747D+00 |PRATT|= 0.117D+00 ANGLE= 41.7 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.5295180 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.5249163 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9455657 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56272.667867 ------- UN.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.86071E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.76533E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9366286E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9366286E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6501791E-05 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6501791E-05 :DEN : DENSITY INTEGRALS = -20821.929643 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.40913 -3.40913 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.71093 -3.40913 -1.30179 v5,v5c,v5x -4.71093 -3.40913 -1.30179 :VZERY:v0,v0c,v0x -0.88112 0.00000 -0.88112 v5,v5c,v5x -0.88112 0.00000 -0.88112 :VZERX:v0,v0c,v0x -0.88112 0.00000 -0.88112 v5,v5c,v5x -0.88112 0.00000 -0.88112 ------- UN.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)= -2.1910 E(BOTTOM)= -2.270 E(TOP)= -2.112 LOCAL ORBITAL :E1_0001: E( 1)= -0.4020 E(BOTTOM)= -0.700 E(TOP)= -0.104 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9100 E(BOTTOM)= 0.910 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6950 E(BOTTOM)= 0.695 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.372 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1952303 -0.3118060 -0.3118060 -0.3118060 -0.1267891 :EIG00006: 0.7189879 0.7189879 0.7189879 0.9546763 1.0520155 :EIG00011: 1.0520155 1.0520155 1.1305256 1.1305597 1.1305597 :EIG00016: 1.1305597 1.2419436 1.2419436 1.2419436 1.2827183 :EIG00021: 1.2827183 1.9058268 2.9645503 2.9645503 2.9645503 :EIG00026: 3.0957396 3.0957396 3.0957396 3.3202139 3.3202139 :EIG00031: 3.3683292 3.4820932 3.4820932 3.4820932 4.2438095 :EIG00036: 4.2438095 4.2438095 4.3823123 4.3823123 4.6312598 :EIG00041: 4.6312598 4.6312598 4.7712961 4.7712961 4.7712961 :EIG00046: 4.8763001 4.9747965 4.9747965 4.9747965 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.895000000000084 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.1952303 -2.1952303 -0.8407779 -0.8407779 -0.1484646 -0.1484646 -0.1484646 -0.1484646 -0.1267891 -0.1267891 0.7064172 0.7064172 0.7245404 0.7245404 0.7245404 0.7245404 0.9502425 0.9502425 1.0403013 1.0403013 1.0403013 1.0403013 1.0695294 1.0695294 1.1245459 1.1245459 1.1276434 1.1276434 1.1276434 1.1276434 1.1305256 1.1305256 1.2408587 1.2408587 1.2408587 1.2408587 1.2602708 1.2602708 1.2849302 1.2849302 1.2849302 1.2849302 1.9064586 1.9064586 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.495336 0.732236 1.00000000 :BAN00013: 13 0.605488 0.783395 1.00000000 :BAN00014: 14 0.605488 0.783395 1.00000000 :BAN00015: 15 0.612298 0.868742 1.00000000 :BAN00016: 16 0.612298 0.868742 1.00000000 :BAN00017: 17 0.803713 1.000687 1.00000000 :BAN00018: 18 0.803713 1.000687 1.00000000 :BAN00019: 19 0.959275 1.040301 0.49431518 :BAN00020: 20 0.959275 1.040301 0.49431518 :BAN00021: 21 1.013618 1.042703 0.00568482 :BAN00022: 22 1.013618 1.042703 0.00568482 :BAN00023: 23 1.069529 1.099847 0.00000000 :BAN00024: 24 1.069529 1.099847 0.00000000 :BAN00025: 25 1.084917 1.125682 0.00000000 :BAN00026: 26 1.084917 1.125682 0.00000000 :BAN00027: 27 1.102492 1.144362 0.00000000 Energy to separate low and high energystates: 0.44534 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.51535 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.91399 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.653120 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2430 6.0479 1.3833 2.8959 0.0000 0.0000 0.0000 0.7041 0.7247 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0387 -2.1240 5.6296 -0.4542 0.1473 -0.0818 0.0629 -0.0500 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.6191 0.4183 0.7228 1.2360 0.7205 2.8330 0.9570 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.867915 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3287 2.5176 0.0191 0.0021 0.0000 0.0000 0.0000 0.0093 0.0134 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2973 -0.0732 0.0754 -0.2606 0.0056 -0.3610 0.0009 -0.4728 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0315 0.7175 2.4422 0.6968 0.0135 0.8739 0.0012 0.8768 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = -0.186197844 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 10.1991515065 = 11.8543052239 sum_i Sigma_oo(i)*n(i)/2= 14.2791143503 *n/2= 14.9802899782 :EORB -0.351407226938 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.832564557 Ry :2S 001: 2S -1588.553331112 Ry :2PP001: 2P* -1531.480838447 Ry :2P 001: 2P -1249.975824024 Ry :3S 001: 3S -400.029238162 Ry :3PP001: 3P* -374.152763786 Ry :3P 001: 3P -309.290469598 Ry :3DD001: 3D* -268.424320535 Ry :3D 001: 3D -255.273548588 Ry :4S 001: 4S -100.969622880 Ry :4PP001: 4P* -89.325577772 Ry :4P 001: 4P -72.411843461 Ry :4DD001: 4D* -53.901497333 Ry :4D 001: 4D -50.793284602 Ry :5S 001: 5S -21.439013129 Ry :5PP001: 5P* -16.922820592 Ry :5P 001: 5P -12.913567412 Ry :4FF001: 4F* -26.472122167 Ry :4F 001: 4F -25.662404675 Ry :5DD001: 5D* -6.313679339 Ry :5D 001: 5D -5.718190193 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.650965286 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3513.605601 0.000000 7230327.135878 7233840.741479 :RTO002: 2 9.140864 0.000000 199.673324 208.814188 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4782849 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.6528926 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.8679134 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99909 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.5295180 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.5249163 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9455657 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1386766 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0695576 :DIS : CHARGE DISTANCE ( 0.1386766 for atom 1 spin 1) 0.1041171 :BIG check (qbig,qrms,qtot) 0.462D-01 0.776D-01 0.104D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.27573 DISTAN 0.1202087 :CHARG: CLM CHARGE TOTAL 15.63684 DISTAN 0.0310040 :REDuction and DMIX in Broyd: 0.9120 0.1824 :INFO : Dynamic rescale 0.132D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.9780 Expected 0.6927 Next 0.4344 All 0.9480 :INFO : Bounds 0.657D-01 0.200D+00 0.230D+00 0.657D-01 :DIRM : MEMORY 4/8 RESCALE 1.323 RED 0.978 PRED 0.693 NEXT 0.434 :INFO : DMIXM and Projections 0.657D-01 0.434D+00 :DIRP : |BROYD|= 0.586D+00 |PRATT|= 0.733D-01 ANGLE= 3.0 DEGREES :DIRB : |BROYD|= 0.883D+00 |PRATT|= 0.116D+00 ANGLE= 22.2 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4884345 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.5717019 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9398636 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56272.947637 ------- UN.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.83922E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.74325E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9460037E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9460037E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1007938E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1007938E-04 :DEN : DENSITY INTEGRALS = -20827.786860 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.32252 -3.32252 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.58861 -3.32252 -1.26609 v5,v5c,v5x -4.58861 -3.32252 -1.26609 :VZERY:v0,v0c,v0x -0.86921 0.00000 -0.86921 v5,v5c,v5x -0.86921 0.00000 -0.86921 :VZERX:v0,v0c,v0x -0.86921 0.00000 -0.86921 v5,v5c,v5x -0.86921 0.00000 -0.86921 ------- UN.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)= -2.1645 E(BOTTOM)= -2.246 E(TOP)= -2.083 LOCAL ORBITAL :E1_0001: E( 1)= -0.3870 E(BOTTOM)= -0.692 E(TOP)= -0.082 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9300 E(BOTTOM)= 0.930 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6900 E(BOTTOM)= 0.690 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.394 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1689629 -0.2965445 -0.2965445 -0.2965445 -0.1456039 :EIG00006: 0.7090510 0.7090510 0.7090510 0.9729369 1.0459806 :EIG00011: 1.0459806 1.0459806 1.1173340 1.1658064 1.1658064 :EIG00016: 1.1658064 1.2657793 1.2657793 1.2657793 1.2804590 :EIG00021: 1.2804590 1.9106111 2.9520653 2.9520653 2.9520653 :EIG00026: 3.0907457 3.0907457 3.0907457 3.3115038 3.3115038 :EIG00031: 3.3553911 3.4781466 3.4781466 3.4781466 4.2296423 :EIG00036: 4.2296423 4.2296423 4.3771993 4.3771993 4.6230084 :EIG00041: 4.6230084 4.6230084 4.7571002 4.7571002 4.7571002 :EIG00046: 4.8665335 4.9671898 4.9671898 4.9671898 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.875000000000084 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.1689629 -2.1689629 -0.8196495 -0.8196495 -0.1456039 -0.1456039 -0.1353652 -0.1353652 -0.1353652 -0.1353652 0.6944834 0.6944834 0.7159302 0.7159302 0.7159302 0.7159302 0.9692119 0.9692119 1.0345679 1.0345679 1.0345679 1.0345679 1.0631625 1.0631625 1.1173340 1.1173340 1.1592042 1.1592042 1.1617624 1.1617624 1.1617624 1.1617624 1.2651746 1.2651746 1.2651746 1.2651746 1.2825536 1.2825536 1.2825536 1.2825536 1.2848473 1.2848473 1.9112942 1.9112942 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.480810 0.719488 1.00000000 :BAN00013: 13 0.588987 0.774594 1.00000000 :BAN00014: 14 0.588987 0.774594 1.00000000 :BAN00015: 15 0.595481 0.858030 1.00000000 :BAN00016: 16 0.595481 0.858030 1.00000000 :BAN00017: 17 0.796237 1.023028 1.00000000 :BAN00018: 18 0.796237 1.023028 1.00000000 :BAN00019: 19 0.966965 1.059969 0.49924766 :BAN00020: 20 0.966965 1.059969 0.49924766 :BAN00021: 21 1.034568 1.067208 0.00075234 :BAN00022: 22 1.034568 1.067208 0.00075234 :BAN00023: 23 1.063162 1.126744 0.00000000 :BAN00024: 24 1.063162 1.126744 0.00000000 :BAN00025: 25 1.109635 1.156663 0.00000000 :BAN00026: 26 1.109635 1.156663 0.00000000 :BAN00027: 27 1.130601 1.168113 0.00000000 Energy to separate low and high energystates: 0.43081 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.53863 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.91264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.559898 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2397 6.0360 1.3730 2.8264 0.0000 0.0000 0.0000 0.6882 0.7319 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0375 -2.0986 5.6062 -0.4416 0.1472 -0.0984 0.0627 -0.0659 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2022 0.6050 0.4298 0.7124 1.2258 0.7148 2.7637 0.9672 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.921723 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3344 2.5643 0.0204 0.0022 0.0000 0.0000 0.0000 0.0095 0.0147 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3028 -0.0932 0.0818 -0.2523 0.0058 -0.3499 0.0009 -0.4619 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0316 0.7033 2.4826 0.6850 0.0146 0.8820 0.0013 0.8855 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = -0.062298796 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.36255728277 = 11.3879432268 sum_i Sigma_oo(i)*n(i)/2= 13.271938378 *n/2= 13.8909611479 :EORB -0.332831574345 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.751766842 Ry :2S 001: 2S -1588.471021897 Ry :2PP001: 2P* -1531.398912809 Ry :2P 001: 2P -1249.893548210 Ry :3S 001: 3S -399.946133721 Ry :3PP001: 3P* -374.069592616 Ry :3P 001: 3P -309.207635936 Ry :3DD001: 3D* -268.341122178 Ry :3D 001: 3D -255.190392978 Ry :4S 001: 4S -100.892580282 Ry :4PP001: 4P* -89.248490488 Ry :4P 001: 4P -72.335964096 Ry :4DD001: 4D* -53.825470612 Ry :4D 001: 4D -50.717598448 Ry :5S 001: 5S -21.372500661 Ry :5PP001: 5P* -16.857426312 Ry :5P 001: 5P -12.851486355 Ry :4FF001: 4F* -26.395693805 Ry :4F 001: 4F -25.586158339 Ry :5DD001: 5D* -6.256098352 Ry :5D 001: 5D -5.661970022 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.677917138 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3487.889136 0.000000 7230313.952413 7233801.841549 :RTO002: 2 9.196371 0.000000 199.676161 208.872532 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5176874 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.5596605 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9217217 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99907 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4884345 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.5717019 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9398636 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0710871 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0187068 :DIS : CHARGE DISTANCE ( 0.0710871 for atom 1 spin 1) 0.0448969 :BIG check (qbig,qrms,qtot) 0.237D-01 0.368D-01 0.449D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.51307 DISTAN 0.0574329 :CHARG: CLM CHARGE TOTAL 15.63794 DISTAN 0.0135239 :REDuction and DMIX in Broyd: 1.0141 0.2000 :INFO : Dynamic rescale 0.130D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.4575 Expected 0.4344 Next 0.2602 All 0.4530 :INFO : Bounds 0.131D+00 0.200D+00 0.384D+00 0.131D+00 :DIRM : MEMORY 5/8 RESCALE 1.304 RED 0.457 PRED 0.434 NEXT 0.260 :INFO : DMIXM and Projections 0.131D+00 0.260D+00 :DIRP : |BROYD|= 0.448D+00 |PRATT|= 0.691D-01 ANGLE= 1.6 DEGREES :DIRB : |BROYD|= 0.484D+00 |PRATT|= 0.105D+00 ANGLE= 45.5 DEGREES MSEC1 MIXING SCHEME WITH 0.131 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4856159 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.5854808 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9289034 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56272.883177 ------- UN.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.83078E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.73115E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9560966E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9560966E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1290821E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1290821E-04 :DEN : DENSITY INTEGRALS = -20826.745344 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.28491 -3.28491 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.51512 -3.28491 -1.23021 v5,v5c,v5x -4.51512 -3.28491 -1.23021 :VZERY:v0,v0c,v0x -0.86129 0.00000 -0.86129 v5,v5c,v5x -0.86129 0.00000 -0.86129 :VZERX:v0,v0c,v0x -0.86129 0.00000 -0.86129 v5,v5c,v5x -0.86129 0.00000 -0.86129 ------- UN.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)= -2.1690 E(BOTTOM)= -2.251 E(TOP)= -2.087 LOCAL ORBITAL :E1_0001: E( 1)= -0.3920 E(BOTTOM)= -0.696 E(TOP)= -0.088 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9250 E(BOTTOM)= 0.925 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6850 E(BOTTOM)= 0.685 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.412 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1738342 -0.3020380 -0.3020380 -0.3020380 -0.1595728 :EIG00006: 0.6966744 0.6966744 0.6966744 0.9672136 1.0388588 :EIG00011: 1.0388588 1.0388588 1.1075720 1.1608707 1.1608707 :EIG00016: 1.1608707 1.2579384 1.2579384 1.2579384 1.2733248 :EIG00021: 1.2733248 1.9038163 2.9413603 2.9413603 2.9413603 :EIG00026: 3.0823030 3.0823030 3.0823030 3.3039316 3.3039316 :EIG00031: 3.3460745 3.4687552 3.4687552 3.4687552 4.2205822 :EIG00036: 4.2205822 4.2205822 4.3663383 4.3663383 4.6147817 :EIG00041: 4.6147817 4.6147817 4.7471327 4.7471327 4.7471327 :EIG00046: 4.8562930 4.9595663 4.9595663 4.9595663 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.880000000000084 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.1738342 -2.1738342 -0.8247144 -0.8247144 -0.1595728 -0.1595728 -0.1410829 -0.1410829 -0.1410828 -0.1410828 0.6817481 0.6817481 0.7038065 0.7038065 0.7038065 0.7038065 0.9635121 0.9635121 1.0274732 1.0274732 1.0274732 1.0274732 1.0560049 1.0560049 1.1075720 1.1075720 1.1542407 1.1542407 1.1564862 1.1564862 1.1564862 1.1564862 1.2575248 1.2575248 1.2575248 1.2575248 1.2754109 1.2754109 1.2754109 1.2754109 1.2772738 1.2772738 1.9045035 1.9045035 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.470071 0.706674 1.00000000 :BAN00013: 13 0.576586 0.764701 1.00000000 :BAN00014: 14 0.576586 0.764701 1.00000000 :BAN00015: 15 0.582949 0.845434 1.00000000 :BAN00016: 16 0.582949 0.845434 1.00000000 :BAN00017: 17 0.789092 1.017337 1.00000000 :BAN00018: 18 0.789092 1.017337 1.00000000 :BAN00019: 19 0.960417 1.054552 0.49927253 :BAN00020: 20 0.960417 1.054552 0.49927253 :BAN00021: 21 1.027473 1.062015 0.00072747 :BAN00022: 22 1.027473 1.062015 0.00072747 :BAN00023: 23 1.056005 1.121652 0.00000000 :BAN00024: 24 1.056005 1.121652 0.00000000 :BAN00025: 25 1.103993 1.151264 0.00000000 :BAN00026: 26 1.103993 1.151264 0.00000000 :BAN00027: 27 1.125081 1.162987 0.00000000 Energy to separate low and high energystates: 0.42007 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.53295 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.90886 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.515049 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2382 6.0352 1.3690 2.7871 0.0000 0.0000 0.0000 0.6842 0.7324 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0370 -2.1040 5.6027 -0.4474 0.1462 -0.1119 0.0624 -0.0796 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2012 0.5919 0.4326 0.7015 1.2228 0.7055 2.7247 0.9624 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.965339 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3383 2.6039 0.0206 0.0022 0.0000 0.0000 0.0000 0.0096 0.0148 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3067 -0.1078 0.0832 -0.2590 0.0059 -0.3560 0.0009 -0.4680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0316 0.6930 2.5207 0.6733 0.0147 0.8742 0.0013 0.8788 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = -0.394953025 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.44662154006 = 11.4400331592 sum_i Sigma_oo(i)*n(i)/2= 13.3818274109 *n/2= 13.914818413 :EORB -0.32840644165 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.767945860 Ry :2S 001: 2S -1588.485635799 Ry :2PP001: 2P* -1531.413912601 Ry :2P 001: 2P -1249.908186132 Ry :3S 001: 3S -399.958522964 Ry :3PP001: 3P* -374.082144387 Ry :3P 001: 3P -309.219923865 Ry :3DD001: 3D* -268.353722976 Ry :3D 001: 3D -255.202894416 Ry :4S 001: 4S -100.903525347 Ry :4PP001: 4P* -89.259454362 Ry :4P 001: 4P -72.346611955 Ry :4DD001: 4D* -53.836126498 Ry :4D 001: 4D -50.728149053 Ry :5S 001: 5S -21.379611670 Ry :5PP001: 5P* -16.864301777 Ry :5P 001: 5P -12.857692490 Ry :4FF001: 4F* -26.406184958 Ry :4F 001: 4F -25.596600722 Ry :5DD001: 5D* -6.261782709 Ry :5D 001: 5D -5.667507389 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.706647978 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3486.157044 0.000000 7230319.776458 7233805.933501 :RTO002: 2 9.242130 0.000000 199.691318 208.933449 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5189124 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.5148116 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9653376 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99906 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4856159 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.5854808 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9289034 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0926924 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0325448 :DIS : CHARGE DISTANCE ( 0.0926924 for atom 1 spin 1) 0.0626186 :BIG check (qbig,qrms,qtot) 0.309D-01 0.491D-01 0.626D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.76122 DISTAN 0.0099814 :CHARG: CLM CHARGE TOTAL 15.63759 DISTAN 0.0186601 :REDuction and DMIX in Broyd: 0.9823 0.1965 :INFO : Dynamic rescale 0.140D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.9834 Expected 0.2602 Next 0.1365 All 1.0083 :INFO : Bounds 0.130D+00 0.200D+00 0.732D+00 0.130D+00 :DIRM : MEMORY 6/8 RESCALE 1.405 RED 0.983 PRED 0.260 NEXT 0.137 :INFO : DMIXM and Projections 0.130D+00 0.137D+00 :DIRP : |BROYD|= 0.472D-01 |PRATT|= 0.128D-01 ANGLE= 18.5 DEGREES :DIRB : |BROYD|= 0.150D+00 |PRATT|= 0.108D+00 ANGLE= 20.8 DEGREES MSEC1 MIXING SCHEME WITH 0.130 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4927916 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.5760902 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9311181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56273.049516 ------- UN.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.83246E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.73381E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9560736E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9560736E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1301256E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1301256E-04 :DEN : DENSITY INTEGRALS = -20824.893227 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.28860 -3.28860 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.51480 -3.28860 -1.22620 v5,v5c,v5x -4.51480 -3.28860 -1.22620 :VZERY:v0,v0c,v0x -0.86113 0.00000 -0.86113 v5,v5c,v5x -0.86113 0.00000 -0.86113 :VZERX:v0,v0c,v0x -0.86113 0.00000 -0.86113 v5,v5c,v5x -0.86113 0.00000 -0.86113 ------- UN.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)= -2.1780 E(BOTTOM)= -2.259 E(TOP)= -2.097 LOCAL ORBITAL :E1_0001: E( 1)= -0.3990 E(BOTTOM)= -0.702 E(TOP)= -0.096 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9200 E(BOTTOM)= 0.920 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6800 E(BOTTOM)= 0.680 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.408 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1829255 -0.3085458 -0.3085458 -0.3085458 -0.1577660 :EIG00006: 0.6965366 0.6965366 0.6965366 0.9599240 1.0371461 :EIG00011: 1.0371461 1.0371461 1.1075997 1.1495213 1.1495213 :EIG00016: 1.1495213 1.2492426 1.2492426 1.2492426 1.2708896 :EIG00021: 1.2708896 1.8987363 2.9405664 2.9405664 2.9405664 :EIG00026: 3.0807916 3.0807916 3.0807916 3.3029683 3.3029683 :EIG00031: 3.3459971 3.4665373 3.4665373 3.4665373 4.2202548 :EIG00036: 4.2202548 4.2202548 4.3656094 4.3656094 4.6132805 :EIG00041: 4.6132805 4.6132805 4.7475617 4.7475617 4.7475617 :EIG00046: 4.8551528 4.9583310 4.9583310 4.9583310 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.887500000000083 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.1829255 -2.1829255 -0.8326059 -0.8326059 -0.1577660 -0.1577660 -0.1470788 -0.1470788 -0.1470788 -0.1470788 0.6820712 0.6820712 0.7033608 0.7033608 0.7033608 0.7033608 0.9560643 0.9560643 1.0256992 1.0256992 1.0256992 1.0256992 1.0543624 1.0543624 1.1075997 1.1075997 1.1430133 1.1430133 1.1454059 1.1454059 1.1454059 1.1454059 1.2486882 1.2486882 1.2486882 1.2486882 1.2684455 1.2684455 1.2729993 1.2729993 1.2729993 1.2729993 1.8994132 1.8994132 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.470605 0.707106 1.00000000 :BAN00013: 13 0.577780 0.763947 1.00000000 :BAN00014: 14 0.577780 0.763947 1.00000000 :BAN00015: 15 0.584223 0.845334 1.00000000 :BAN00016: 16 0.584223 0.845334 1.00000000 :BAN00017: 17 0.787712 1.009220 1.00000000 :BAN00018: 18 0.787712 1.009220 1.00000000 :BAN00019: 19 0.955819 1.044860 0.49890910 :BAN00020: 20 0.955819 1.044860 0.49890910 :BAN00021: 21 1.023586 1.052361 0.00109529 :BAN00022: 22 1.023586 1.052361 0.00109529 :BAN00023: 23 1.054362 1.110914 0.00000000 :BAN00024: 24 1.054362 1.110914 0.00000000 :BAN00025: 25 1.095205 1.141038 0.00000000 :BAN00026: 26 1.095205 1.141038 0.00000000 :BAN00027: 27 1.116278 1.152303 0.00000000 Energy to separate low and high energystates: 0.42061 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.52491 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.90544 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.540981 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2391 6.0378 1.3701 2.8088 0.0000 0.0000 0.0000 0.6873 0.7299 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0373 -2.1129 5.6084 -0.4533 0.1462 -0.1107 0.0625 -0.0784 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2018 0.5921 0.4295 0.7013 1.2239 0.7037 2.7463 0.9564 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.948856 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3367 2.5894 0.0203 0.0022 0.0000 0.0000 0.0000 0.0095 0.0145 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3051 -0.1056 0.0816 -0.2638 0.0058 -0.3615 0.0009 -0.4733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0315 0.6935 2.5078 0.6733 0.0145 0.8693 0.0013 0.8734 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = -0.532239264 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.60046324313 = 11.5278468504 sum_i Sigma_oo(i)*n(i)/2= 13.5726353218 *n/2= 14.156994352 :EORB -0.334898888812 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.794280675 Ry :2S 001: 2S -1588.511761407 Ry :2PP001: 2P* -1531.440087207 Ry :2P 001: 2P -1249.934312661 Ry :3S 001: 3S -399.984042199 Ry :3PP001: 3P* -374.107736686 Ry :3P 001: 3P -309.245344919 Ry :3DD001: 3D* -268.379338833 Ry :3D 001: 3D -255.228465181 Ry :4S 001: 4S -100.927134421 Ry :4PP001: 4P* -89.283080256 Ry :4P 001: 4P -72.369844873 Ry :4DD001: 4D* -53.859395458 Ry :4D 001: 4D -50.751301113 Ry :5S 001: 5S -21.399347758 Ry :5PP001: 5P* -16.883683942 Ry :5P 001: 5P -12.876036918 Ry :4FF001: 4F* -26.429485637 Ry :4F 001: 4F -25.619841581 Ry :5DD001: 5D* -6.278849394 Ry :5D 001: 5D -5.684191508 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.702661486 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3492.400690 0.000000 7230324.993390 7233817.394079 :RTO002: 2 9.226262 0.000000 199.691226 208.917488 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5094703 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.5407458 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9488547 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99907 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4927916 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.5760902 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9311181 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0459488 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0158072 :DIS : CHARGE DISTANCE ( 0.0459488 for atom 1 spin 1) 0.0308780 :BIG check (qbig,qrms,qtot) 0.153D-01 0.243D-01 0.309D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.80665 DISTAN 0.0046327 :CHARG: CLM CHARGE TOTAL 15.63729 DISTAN 0.0090205 :REDuction and DMIX in Broyd: 1.0401 0.2000 :INFO : Dynamic rescale 0.150D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.4739 Expected 0.1365 Next 0.0697 All 0.4831 :INFO : Bounds 0.260D+00 0.200D+00 0.143D+01 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 1.495 RED 0.474 PRED 0.137 NEXT 0.070 :INFO : DMIXM and Projections 0.200D+00 0.697D-01 :DIRP : |BROYD|= 0.350D-01 |PRATT|= 0.973D-02 ANGLE= 21.2 DEGREES :DIRB : |BROYD|= 0.853D-01 |PRATT|= 0.803D-01 ANGLE= 38.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4969936 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.5721147 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9308918 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56273.119883 ------- UN.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.83335E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.73469E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9574559E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9574559E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1304679E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1304679E-04 :DEN : DENSITY INTEGRALS = -20824.639814 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.29092 -3.29092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.51441 -3.29092 -1.22349 v5,v5c,v5x -4.51441 -3.29092 -1.22349 :VZERY:v0,v0c,v0x -0.86099 0.00000 -0.86099 v5,v5c,v5x -0.86099 0.00000 -0.86099 :VZERX:v0,v0c,v0x -0.86099 0.00000 -0.86099 v5,v5c,v5x -0.86099 0.00000 -0.86099 ------- UN.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)= -2.1815 E(BOTTOM)= -2.262 E(TOP)= -2.101 LOCAL ORBITAL :E1_0001: E( 1)= -0.4010 E(BOTTOM)= -0.704 E(TOP)= -0.098 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9150 E(BOTTOM)= 0.915 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6800 E(BOTTOM)= 0.680 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.408 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1862191 -0.3109326 -0.3109326 -0.3109326 -0.1574038 :EIG00006: 0.6962221 0.6962221 0.6962221 0.9573876 1.0365905 :EIG00011: 1.0365905 1.0365905 1.1076034 1.1455959 1.1455959 :EIG00016: 1.1455959 1.2462124 1.2462124 1.2462124 1.2700313 :EIG00021: 1.2700313 1.8978051 2.9409958 2.9409958 2.9409958 :EIG00026: 3.0800668 3.0800668 3.0800668 3.3025887 3.3025887 :EIG00031: 3.3460019 3.4657393 3.4657393 3.4657393 4.2208851 :EIG00036: 4.2208851 4.2208851 4.3647732 4.3647732 4.6127069 :EIG00041: 4.6127069 4.6127069 4.7475878 4.7475878 4.7475878 :EIG00046: 4.8547200 4.9577677 4.9577677 4.9577677 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.892500000000083 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.1862191 -2.1862191 -0.8354298 -0.8354298 -0.1574038 -0.1574038 -0.1492880 -0.1492880 -0.1492880 -0.1492880 0.6819137 0.6819137 0.7029435 0.7029435 0.7029435 0.7029435 0.9534755 0.9534755 1.0251161 1.0251161 1.0251161 1.0251161 1.0538377 1.0538377 1.1076034 1.1076034 1.1391373 1.1391373 1.1415805 1.1415805 1.1415805 1.1415805 1.2456082 1.2456082 1.2456082 1.2456082 1.2653511 1.2653511 1.2721512 1.2721512 1.2721512 1.2721512 1.8984762 1.8984762 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.470709 0.707000 1.00000000 :BAN00013: 13 0.577989 0.763562 1.00000000 :BAN00014: 14 0.577989 0.763562 1.00000000 :BAN00015: 15 0.584454 0.845022 1.00000000 :BAN00016: 16 0.584454 0.845022 1.00000000 :BAN00017: 17 0.787310 1.006396 1.00000000 :BAN00018: 18 0.787310 1.006396 1.00000000 :BAN00019: 19 0.954215 1.041502 0.49845519 :BAN00020: 20 0.954215 1.041502 0.49845519 :BAN00021: 21 1.020593 1.049129 0.00154481 :BAN00022: 22 1.020593 1.049129 0.00154481 :BAN00023: 23 1.053838 1.107209 0.00000000 :BAN00024: 24 1.053838 1.107209 0.00000000 :BAN00025: 25 1.092177 1.137492 0.00000000 :BAN00026: 26 1.092177 1.137492 0.00000000 :BAN00027: 27 1.113219 1.149417 0.00000000 Energy to separate low and high energystates: 0.42071 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.52207 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.90197 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.556411 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2393 6.0378 1.3643 2.8303 0.0000 0.0000 0.0000 0.6877 0.7234 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0374 -2.1162 5.6103 -0.4554 0.1462 -0.1106 0.0625 -0.0783 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2019 0.5918 0.4275 0.7013 1.2181 0.7026 2.7678 0.9541 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.941230 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3363 2.5824 0.0201 0.0021 0.0000 0.0000 0.0000 0.0095 0.0142 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3049 -0.1052 0.0810 -0.2657 0.0058 -0.3633 0.0009 -0.4760 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0314 0.6937 2.5013 0.6729 0.0143 0.8682 0.0013 0.8721 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = -0.580081058 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.61008629699 = 11.5356665689 sum_i Sigma_oo(i)*n(i)/2= 13.5874056248 *n/2= 14.1583960076 :EORB -0.334294627132 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.792735281 Ry :2S 001: 2S -1588.511108978 Ry :2PP001: 2P* -1531.439206050 Ry :2P 001: 2P -1249.933649372 Ry :3S 001: 3S -399.985160718 Ry :3PP001: 3P* -374.108698560 Ry :3P 001: 3P -309.246613994 Ry :3DD001: 3D* -268.380240303 Ry :3D 001: 3D -255.229463639 Ry :4S 001: 4S -100.930598419 Ry :4PP001: 4P* -89.286512114 Ry :4P 001: 4P -72.373645803 Ry :4DD001: 4D* -53.863133943 Ry :4D 001: 4D -50.755143699 Ry :5S 001: 5S -21.404752048 Ry :5PP001: 5P* -16.889095844 Ry :5P 001: 5P -12.881461147 Ry :4FF001: 4F* -26.433205416 Ry :4F 001: 4F -25.623612714 Ry :5DD001: 5D* -6.284125412 Ry :5D 001: 5D -5.689419387 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.702630250 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3494.273169 0.000000 7230321.435887 7233815.709056 :RTO002: 2 9.223132 0.000000 199.692218 208.915350 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5016491 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.5561767 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9412289 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99905 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4969936 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.5721147 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9308918 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0169202 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0091887 :DIS : CHARGE DISTANCE ( 0.0169202 for atom 1 spin 1) 0.0130544 :BIG check (qbig,qrms,qtot) 0.564D-02 0.963D-02 0.131D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.84054 DISTAN 0.0014974 :CHARG: CLM CHARGE TOTAL 15.63723 DISTAN 0.0037266 :REDuction and DMIX in Broyd: 1.0742 0.2000 :INFO : Dynamic rescale 0.158D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.3709 Expected 0.0697 Next 0.1137 All 0.4118 :INFO : Bounds 0.400D+00 0.200D+00 0.879D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.581 RED 0.371 PRED 0.070 NEXT 0.114 :INFO : DMIXM and Projections 0.200D+00 0.114D+00 :DIRP : |BROYD|= 0.460D-02 |PRATT|= 0.332D-02 ANGLE= 25.7 DEGREES :DIRB : |BROYD|= 0.326D-01 |PRATT|= 0.331D-01 ANGLE= 25.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4983976 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.5694606 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9321418 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56273.138961 ------- UN.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.83396E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.73586E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9573005E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9573005E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1298032E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1298032E-04 :DEN : DENSITY INTEGRALS = -20824.515131 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.29270 -3.29270 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.51629 -3.29270 -1.22359 v5,v5c,v5x -4.51629 -3.29270 -1.22359 :VZERY:v0,v0c,v0x -0.86117 0.00000 -0.86117 v5,v5c,v5x -0.86117 0.00000 -0.86117 :VZERX:v0,v0c,v0x -0.86117 0.00000 -0.86117 v5,v5c,v5x -0.86117 0.00000 -0.86117 ------- UN.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)= -2.1830 E(BOTTOM)= -2.264 E(TOP)= -2.102 LOCAL ORBITAL :E1_0001: E( 1)= -0.4020 E(BOTTOM)= -0.704 E(TOP)= -0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9150 E(BOTTOM)= 0.915 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6800 E(BOTTOM)= 0.680 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.406 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1875270 -0.3118190 -0.3118190 -0.3118190 -0.1562626 :EIG00006: 0.6969087 0.6969087 0.6969087 0.9564121 1.0365502 :EIG00011: 1.0365502 1.0365502 1.1080787 1.1439907 1.1439907 :EIG00016: 1.1439907 1.2452851 1.2452851 1.2452851 1.2699019 :EIG00021: 1.2699019 1.8971877 2.9412963 2.9412963 2.9412963 :EIG00026: 3.0801080 3.0801080 3.0801080 3.3026646 3.3026646 :EIG00031: 3.3464186 3.4658370 3.4658370 3.4658370 4.2211175 :EIG00036: 4.2211175 4.2211175 4.3650792 4.3650792 4.6127320 :EIG00041: 4.6127320 4.6127320 4.7480906 4.7480906 4.7480906 :EIG00046: 4.8550074 4.9577230 4.9577230 4.9577230 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.892500000000083 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.1875270 -2.1875270 -0.8365793 -0.8365793 -0.1562626 -0.1562626 -0.1500771 -0.1500771 -0.1500771 -0.1500771 0.6827030 0.6827030 0.7035602 0.7035602 0.7035602 0.7035602 0.9524746 0.9524746 1.0250629 1.0250629 1.0250629 1.0250629 1.0538126 1.0538126 1.1080787 1.1080787 1.1375520 1.1375520 1.1400459 1.1400459 1.1400459 1.1400459 1.2446439 1.2446439 1.2446439 1.2446439 1.2643782 1.2643782 1.2720263 1.2720263 1.2720263 1.2720263 1.8978572 1.8978572 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.471353 0.707815 1.00000000 :BAN00013: 13 0.578885 0.763948 1.00000000 :BAN00014: 14 0.578885 0.763948 1.00000000 :BAN00015: 15 0.585375 0.845745 1.00000000 :BAN00016: 16 0.585375 0.845745 1.00000000 :BAN00017: 17 0.787323 1.005311 1.00000000 :BAN00018: 18 0.787323 1.005311 1.00000000 :BAN00019: 19 0.953697 1.040178 0.49823665 :BAN00020: 20 0.953697 1.040178 0.49823665 :BAN00021: 21 1.019427 1.047847 0.00176335 :BAN00022: 22 1.019427 1.047847 0.00176335 :BAN00023: 23 1.053813 1.105716 0.00000000 :BAN00024: 24 1.053813 1.105716 0.00000000 :BAN00025: 25 1.091041 1.136076 0.00000000 :BAN00026: 26 1.091041 1.136076 0.00000000 :BAN00027: 27 1.112024 1.148307 0.00000000 Energy to separate low and high energystates: 0.42135 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.52097 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.89923 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.572279 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2395 6.0373 1.3597 2.8512 0.0000 0.0000 0.0000 0.6878 0.7184 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0375 -2.1174 5.6115 -0.4562 0.1463 -0.1096 0.0625 -0.0773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2020 0.5923 0.4258 0.7021 1.2134 0.7023 2.7887 0.9525 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.930514 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3357 2.5725 0.0199 0.0021 0.0000 0.0000 0.0000 0.0095 0.0141 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3043 -0.1040 0.0807 -0.2662 0.0058 -0.3641 0.0009 -0.4764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0314 0.6947 2.4918 0.6734 0.0141 0.8680 0.0013 0.8718 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = -0.582562822 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.56058111785 = 11.5095115077 sum_i Sigma_oo(i)*n(i)/2= 13.5304369692 *n/2= 14.1025276143 :EORB -0.333826939478 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.793131633 Ry :2S 001: 2S -1588.511805537 Ry :2PP001: 2P* -1531.439826399 Ry :2P 001: 2P -1249.934341850 Ry :3S 001: 3S -399.986380540 Ry :3PP001: 3P* -374.109875720 Ry :3P 001: 3P -309.247869626 Ry :3DD001: 3D* -268.381401823 Ry :3D 001: 3D -255.230651581 Ry :4S 001: 4S -100.932354366 Ry :4PP001: 4P* -89.288260343 Ry :4P 001: 4P -72.375481829 Ry :4DD001: 4D* -53.864956803 Ry :4D 001: 4D -50.756992111 Ry :5S 001: 5S -21.407023280 Ry :5PP001: 5P* -16.891365726 Ry :5P 001: 5P -12.883722595 Ry :4FF001: 4F* -26.435036413 Ry :4F 001: 4F -25.625455887 Ry :5DD001: 5D* -6.286315779 Ry :5D 001: 5D -5.691586806 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.699993662 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3495.220648 0.000000 7230320.495194 7233815.715841 :RTO002: 2 9.216134 0.000000 199.691093 208.907227 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4965079 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.5720454 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9305120 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99907 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4983976 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.5694606 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9321418 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028682 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014784 :DIS : CHARGE DISTANCE ( 0.0028682 for atom 1 spin 1) 0.0021733 :BIG check (qbig,qrms,qtot) 0.956D-03 0.161D-02 0.217D-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 7.84777 DISTAN 0.0004680 :CHARG: CLM CHARGE TOTAL 15.63723 DISTAN 0.0006546 :REDuction and DMIX in Broyd: 1.0957 0.2000 :INFO : Dynamic rescale 0.167D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.2535 Expected 0.1137 Next 0.3792 All 0.1778 :INFO : Bounds 0.400D+00 0.200D+00 0.264D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.667 RED 0.254 PRED 0.114 NEXT 0.379 :INFO : DMIXM and Projections 0.200D+00 0.379D+00 :DIRP : |BROYD|= 0.329D-02 |PRATT|= 0.110D-02 ANGLE= 44.9 DEGREES :DIRB : |BROYD|= 0.132D-01 |PRATT|= 0.589D-02 ANGLE= 27.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4977335 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.5704731 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9317934 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56273.137165 ------- UN.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.83370E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.73545E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9575454E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9575454E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1302205E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1302205E-04 :DEN : DENSITY INTEGRALS = -20824.606696 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.29196 -3.29196 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.51531 -3.29196 -1.22336 v5,v5c,v5x -4.51531 -3.29196 -1.22336 :VZERY:v0,v0c,v0x -0.86107 0.00000 -0.86107 v5,v5c,v5x -0.86107 0.00000 -0.86107 :VZERX:v0,v0c,v0x -0.86107 0.00000 -0.86107 v5,v5c,v5x -0.86107 0.00000 -0.86107 ------- UN.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)= -2.1820 E(BOTTOM)= -2.263 E(TOP)= -2.101 LOCAL ORBITAL :E1_0001: E( 1)= -0.4010 E(BOTTOM)= -0.704 E(TOP)= -0.098 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9150 E(BOTTOM)= 0.915 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6800 E(BOTTOM)= 0.680 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.406 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1868893 -0.3113863 -0.3113863 -0.3113863 -0.1566183 :EIG00006: 0.6967368 0.6967368 0.6967368 0.9569019 1.0365900 :EIG00011: 1.0365900 1.0365900 1.1079361 1.1447947 1.1447947 :EIG00016: 1.1447947 1.2458251 1.2458251 1.2458251 1.2699925 :EIG00021: 1.2699925 1.8975270 2.9412611 2.9412611 2.9412611 :EIG00026: 3.0801408 3.0801408 3.0801408 3.3026553 3.3026553 :EIG00031: 3.3462877 3.4658555 3.4658555 3.4658555 4.2210716 :EIG00036: 4.2210716 4.2210716 4.3650538 4.3650538 4.6127409 :EIG00041: 4.6127409 4.6127409 4.7479328 4.7479328 4.7479328 :EIG00046: 4.8549401 4.9577616 4.9577616 4.9577616 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.892500000000083 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.1868893 -2.1868893 -0.8360139 -0.8360139 -0.1566183 -0.1566183 -0.1496896 -0.1496896 -0.1496896 -0.1496896 0.6824892 0.6824892 0.7034168 0.7034168 0.7034168 0.7034168 0.9529773 0.9529773 1.0251085 1.0251085 1.0251085 1.0251085 1.0538458 1.0538458 1.1079361 1.1079361 1.1383463 1.1383463 1.1408236 1.1408236 1.1408236 1.1408236 1.2451976 1.2451976 1.2451976 1.2451976 1.2649333 1.2649333 1.2721148 1.2721148 1.2721148 1.2721148 1.8981972 1.8981972 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.471153 0.707591 1.00000000 :BAN00013: 13 0.578605 0.763862 1.00000000 :BAN00014: 14 0.578605 0.763862 1.00000000 :BAN00015: 15 0.585087 0.845563 1.00000000 :BAN00016: 16 0.585087 0.845563 1.00000000 :BAN00017: 17 0.787337 1.005861 1.00000000 :BAN00018: 18 0.787337 1.005861 1.00000000 :BAN00019: 19 0.953972 1.040848 0.49834323 :BAN00020: 20 0.953972 1.040848 0.49834323 :BAN00021: 21 1.020016 1.048493 0.00165677 :BAN00022: 22 1.020016 1.048493 0.00165677 :BAN00023: 23 1.053846 1.106464 0.00000000 :BAN00024: 24 1.053846 1.106464 0.00000000 :BAN00025: 25 1.091623 1.136793 0.00000000 :BAN00026: 26 1.091623 1.136793 0.00000000 :BAN00027: 27 1.112624 1.148874 0.00000000 Energy to separate low and high energystates: 0.42115 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.52153 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.89745 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.576777 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2393 6.0361 1.3548 2.8621 0.0000 0.0000 0.0000 0.6865 0.7147 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0375 -2.1168 5.6110 -0.4558 0.1463 -0.1099 0.0625 -0.0776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2018 0.5919 0.4251 0.7021 1.2085 0.7020 2.7995 0.9516 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.927916 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3358 2.5698 0.0199 0.0021 0.0000 0.0000 0.0000 0.0095 0.0141 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3045 -0.1044 0.0808 -0.2659 0.0058 -0.3636 0.0009 -0.4763 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0313 0.6944 2.4890 0.6730 0.0141 0.8688 0.0013 0.8720 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = -0.576733895 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.48033829858 = 11.4644853014 sum_i Sigma_oo(i)*n(i)/2= 13.4311809468 *n/2= 13.9708427756 :EORB -0.330046020451 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.792341064 Ry :2S 001: 2S -1588.510926517 Ry :2PP001: 2P* -1531.438970332 Ry :2P 001: 2P -1249.933464012 Ry :3S 001: 3S -399.985326176 Ry :3PP001: 3P* -374.108836635 Ry :3P 001: 3P -309.246801272 Ry :3DD001: 3D* -268.380368912 Ry :3D 001: 3D -255.229609283 Ry :4S 001: 4S -100.931100755 Ry :4PP001: 4P* -89.287009886 Ry :4P 001: 4P -72.374206075 Ry :4DD001: 4D* -53.863687018 Ry :4D 001: 4D -50.755715563 Ry :5S 001: 5S -21.405725560 Ry :5PP001: 5P* -16.890082576 Ry :5P 001: 5P -12.882482777 Ry :4FF001: 4F* -26.433768716 Ry :4F 001: 4F -25.624184831 Ry :5DD001: 5D* -6.285144999 Ry :5D 001: 5D -5.690437006 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.700716977 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3494.726438 0.000000 7230320.674052 7233815.400490 :RTO002: 2 9.217111 0.000000 199.691248 208.908360 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4946007 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.5765433 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9279148 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99906 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4977335 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.5704731 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9317934 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0059394 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0034901 :DIS : CHARGE DISTANCE ( 0.0059394 for atom 1 spin 1) 0.0047147 :BIG check (qbig,qrms,qtot) 0.198D-02 0.344D-02 0.471D-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 7.85002 DISTAN 0.0004842 :CHARG: CLM CHARGE TOTAL 15.63725 DISTAN 0.0013540 :REDuction and DMIX in Broyd: 1.0906 0.2000 :INFO : Dynamic rescale 0.179D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 1.6353 Expected 0.3792 Next 0.1865 All 2.0373 :INFO : Bounds 0.100D+00 0.200D+00 0.536D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 1.791 RED 1.635 PRED 0.379 NEXT 0.186 :INFO : DMIXM and Projections 0.100D+00 0.186D+00 :DIRP : |BROYD|= 0.655D-03 |PRATT|= 0.609D-03 ANGLE= 112.5 DEGREES :DIRB : |BROYD|= 0.316D-02 |PRATT|= 0.601D-02 ANGLE= 31.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4976053 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.5707355 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9316592 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56273.130831 ------- UN.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.83366E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.73535E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9575069E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9575069E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1302547E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1302547E-04 :DEN : DENSITY INTEGRALS = -20824.623629 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.29186 -3.29186 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.51523 -3.29186 -1.22337 v5,v5c,v5x -4.51523 -3.29186 -1.22337 :VZERY:v0,v0c,v0x -0.86106 0.00000 -0.86106 v5,v5c,v5x -0.86106 0.00000 -0.86106 :VZERX:v0,v0c,v0x -0.86106 0.00000 -0.86106 v5,v5c,v5x -0.86106 0.00000 -0.86106 ------- UN.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)= -2.1820 E(BOTTOM)= -2.263 E(TOP)= -2.101 LOCAL ORBITAL :E1_0001: E( 1)= -0.4010 E(BOTTOM)= -0.704 E(TOP)= -0.098 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9150 E(BOTTOM)= 0.915 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6800 E(BOTTOM)= 0.680 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.406 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1867448 -0.3112833 -0.3112833 -0.3112833 -0.1567217 :EIG00006: 0.6966796 0.6966796 0.6966796 0.9570158 1.0366102 :EIG00011: 1.0366102 1.0366102 1.1079034 1.1449691 1.1449691 :EIG00016: 1.1449691 1.2459302 1.2459302 1.2459302 1.2700203 :EIG00021: 1.2700203 1.8976087 2.9412491 2.9412491 2.9412491 :EIG00026: 3.0801543 3.0801543 3.0801543 3.3026641 3.3026641 :EIG00031: 3.3462624 3.4658641 3.4658641 3.4658641 4.2210669 :EIG00036: 4.2210669 4.2210669 4.3650400 4.3650400 4.6127556 :EIG00041: 4.6127556 4.6127556 4.7478984 4.7478984 4.7478984 :EIG00046: 4.8549317 4.9577861 4.9577861 4.9577861 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.892500000000083 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.1867448 -2.1867448 -0.8358863 -0.8358863 -0.1567217 -0.1567217 -0.1495961 -0.1495961 -0.1495961 -0.1495961 0.6824215 0.6824215 0.7033667 0.7033667 0.7033667 0.7033667 0.9530937 0.9530937 1.0251299 1.0251299 1.0251299 1.0251299 1.0538645 1.0538645 1.1079034 1.1079034 1.1385187 1.1385187 1.1409908 1.1409908 1.1409908 1.1409908 1.2453064 1.2453064 1.2453064 1.2453064 1.2650429 1.2650429 1.2721421 1.2721421 1.2721421 1.2721421 1.8982790 1.8982790 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.471102 0.707521 1.00000000 :BAN00013: 13 0.578527 0.763837 1.00000000 :BAN00014: 14 0.578527 0.763837 1.00000000 :BAN00015: 15 0.585006 0.845502 1.00000000 :BAN00016: 16 0.585006 0.845502 1.00000000 :BAN00017: 17 0.787352 1.005984 1.00000000 :BAN00018: 18 0.787352 1.005984 1.00000000 :BAN00019: 19 0.954039 1.040994 0.49836478 :BAN00020: 20 0.954039 1.040994 0.49836478 :BAN00021: 21 1.020147 1.048636 0.00163522 :BAN00022: 22 1.020147 1.048636 0.00163522 :BAN00023: 23 1.053864 1.106628 0.00000000 :BAN00024: 24 1.053864 1.106628 0.00000000 :BAN00025: 25 1.091750 1.136949 0.00000000 :BAN00026: 26 1.091750 1.136949 0.00000000 :BAN00027: 27 1.112759 1.148999 0.00000000 Energy to separate low and high energystates: 0.42110 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.52165 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.89640 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.580426 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2392 6.0355 1.3520 2.8693 0.0000 0.0000 0.0000 0.6860 0.7123 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0375 -2.1166 5.6108 -0.4557 0.1463 -0.1100 0.0625 -0.0777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2018 0.5917 0.4247 0.7021 1.2057 0.7017 2.8068 0.9514 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.925975 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3358 2.5679 0.0199 0.0021 0.0000 0.0000 0.0000 0.0095 0.0140 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3045 -0.1045 0.0808 -0.2659 0.0058 -0.3635 0.0009 -0.4762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0312 0.6944 2.4870 0.6729 0.0141 0.8691 0.0013 0.8721 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = -0.573569088 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.43473984467 = 11.4402678239 sum_i Sigma_oo(i)*n(i)/2= 13.3780919442 *n/2= 13.9385664499 :EORB -0.331025178904 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.792190777 Ry :2S 001: 2S -1588.510754780 Ry :2PP001: 2P* -1531.438803955 Ry :2P 001: 2P -1249.933292565 Ry :3S 001: 3S -399.985122388 Ry :3PP001: 3P* -374.108635112 Ry :3P 001: 3P -309.246596071 Ry :3DD001: 3D* -268.380168170 Ry :3D 001: 3D -255.229407126 Ry :4S 001: 4S -100.930878371 Ry :4PP001: 4P* -89.286787812 Ry :4P 001: 4P -72.373980551 Ry :4DD001: 4D* -53.863461854 Ry :4D 001: 4D -50.755489318 Ry :5S 001: 5S -21.405479008 Ry :5PP001: 5P* -16.889836776 Ry :5P 001: 5P -12.882239639 Ry :4FF001: 4F* -26.433541889 Ry :4F 001: 4F -25.623957541 Ry :5DD001: 5D* -6.284910130 Ry :5D 001: 5D -5.690204770 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.700980184 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3494.546984 0.000000 7230320.718838 7233815.265822 :RTO002: 2 9.217363 0.000000 199.691370 208.908732 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4928929 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.5801923 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9259736 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99906 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4976053 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.5707355 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9316592 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0097394 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0051129 :DIS : CHARGE DISTANCE ( 0.0097394 for atom 1 spin 1) 0.0074262 :BIG check (qbig,qrms,qtot) 0.325D-02 0.550D-02 0.743D-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 7.84900 DISTAN 0.0005830 :CHARG: CLM CHARGE TOTAL 15.63725 DISTAN 0.0021444 :REDuction and DMIX in Broyd: 1.0853 0.2000 :INFO : Dynamic rescale 0.196D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 1.4067 Expected 0.1865 Next 0.0597 All 1.5797 :INFO : Bounds 0.633D-01 0.200D+00 0.168D+01 0.633D-01 :DIRM : MEMORY 8/8 RESCALE 1.957 RED 1.407 PRED 0.186 NEXT 0.060 :INFO : DMIXM and Projections 0.633D-01 0.597D-01 :DIRP : |BROYD|= 0.351D-02 |PRATT|= 0.507D-03 ANGLE= 53.1 DEGREES :DIRB : |BROYD|= 0.145D-01 |PRATT|= 0.602D-02 ANGLE= 139.0 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4983847 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.5698031 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9318121 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56273.129276 ------- UN.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.83392E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.73569E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9578713E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9578713E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1300944E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1300944E-04 :DEN : DENSITY INTEGRALS = -20824.536843 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.29281 -3.29281 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.51616 -3.29281 -1.22335 v5,v5c,v5x -4.51616 -3.29281 -1.22335 :VZERY:v0,v0c,v0x -0.86115 0.00000 -0.86115 v5,v5c,v5x -0.86115 0.00000 -0.86115 :VZERX:v0,v0c,v0x -0.86115 0.00000 -0.86115 v5,v5c,v5x -0.86115 0.00000 -0.86115 ------- UN.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)= -2.1825 E(BOTTOM)= -2.263 E(TOP)= -2.102 LOCAL ORBITAL :E1_0001: E( 1)= -0.4020 E(BOTTOM)= -0.704 E(TOP)= -0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9150 E(BOTTOM)= 0.915 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6800 E(BOTTOM)= 0.680 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.406 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1873192 -0.3116718 -0.3116718 -0.3116718 -0.1564456 :EIG00006: 0.6967973 0.6967973 0.6967973 0.9565868 1.0365948 :EIG00011: 1.0365948 1.0365948 1.1080377 1.1442562 1.1442562 :EIG00016: 1.1442562 1.2454252 1.2454252 1.2454252 1.2699480 :EIG00021: 1.2699480 1.8973351 2.9412795 2.9412795 2.9412795 :EIG00026: 3.0801280 3.0801280 3.0801280 3.3026970 3.3026970 :EIG00031: 3.3463850 3.4658493 3.4658493 3.4658493 4.2211209 :EIG00036: 4.2211209 4.2211209 4.3650452 4.3650452 4.6127582 :EIG00041: 4.6127582 4.6127582 4.7480455 4.7480455 4.7480455 :EIG00046: 4.8549815 4.9577812 4.9577812 4.9577812 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.892500000000083 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.1873192 -2.1873192 -0.8363974 -0.8363974 -0.1564456 -0.1564456 -0.1499435 -0.1499435 -0.1499435 -0.1499435 0.6825746 0.6825746 0.7034605 0.7034605 0.7034605 0.7034605 0.9526532 0.9526532 1.0251091 1.0251091 1.0251091 1.0251091 1.0538553 1.0538553 1.1080377 1.1080377 1.1378149 1.1378149 1.1402988 1.1402988 1.1402988 1.1402988 1.2447910 1.2447910 1.2447910 1.2447910 1.2645261 1.2645261 1.2720718 1.2720718 1.2720718 1.2720718 1.8980047 1.8980047 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.471272 0.707685 1.00000000 :BAN00013: 13 0.578747 0.763904 1.00000000 :BAN00014: 14 0.578747 0.763904 1.00000000 :BAN00015: 15 0.585233 0.845628 1.00000000 :BAN00016: 16 0.585233 0.845628 1.00000000 :BAN00017: 17 0.787363 1.005496 1.00000000 :BAN00018: 18 0.787363 1.005496 1.00000000 :BAN00019: 19 0.953806 1.040397 0.49827205 :BAN00020: 20 0.953806 1.040397 0.49827205 :BAN00021: 21 1.019629 1.048065 0.00172795 :BAN00022: 22 1.019629 1.048065 0.00172795 :BAN00023: 23 1.053855 1.105956 0.00000000 :BAN00024: 24 1.053855 1.105956 0.00000000 :BAN00025: 25 1.091230 1.136312 0.00000000 :BAN00026: 26 1.091230 1.136312 0.00000000 :BAN00027: 27 1.112227 1.148499 0.00000000 Energy to separate low and high energystates: 0.42127 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.52116 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.89557 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.584787 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2393 6.0355 1.3504 2.8752 0.0000 0.0000 0.0000 0.6861 0.7105 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0375 -2.1172 5.6113 -0.4561 0.1463 -0.1097 0.0625 -0.0775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2018 0.5918 0.4242 0.7023 1.2041 0.7015 2.8126 0.9510 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.923657 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3356 2.5657 0.0198 0.0021 0.0000 0.0000 0.0000 0.0094 0.0140 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3044 -0.1042 0.0807 -0.2661 0.0058 -0.3640 0.0009 -0.4763 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0312 0.6947 2.4850 0.6729 0.0140 0.8689 0.0013 0.8722 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = -0.578017341 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.43273872107 = 11.4406060241 sum_i Sigma_oo(i)*n(i)/2= 13.376901254 *n/2= 13.96374383 :EORB -0.333022762254 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.793193685 Ry :2S 001: 2S -1588.511831682 Ry :2PP001: 2P* -1531.439862693 Ry :2P 001: 2P -1249.934368300 Ry :3S 001: 3S -399.986273328 Ry :3PP001: 3P* -374.109783488 Ry :3P 001: 3P -309.247744136 Ry :3DD001: 3D* -268.381316215 Ry :3D 001: 3D -255.230556847 Ry :4S 001: 4S -100.931961381 Ry :4PP001: 4P* -89.287871350 Ry :4P 001: 4P -72.375057056 Ry :4DD001: 4D* -53.864541044 Ry :4D 001: 4D -50.756567262 Ry :5S 001: 5S -21.406564234 Ry :5PP001: 5P* -16.890915878 Ry :5P 001: 5P -12.883298559 Ry :4FF001: 4F* -26.434634081 Ry :4F 001: 4F -25.625048623 Ry :5DD001: 5D* -6.285924146 Ry :5D 001: 5D -5.691204625 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.700485855 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3494.998655 0.000000 7230320.709440 7233815.708095 :RTO002: 2 9.215935 0.000000 199.691238 208.907174 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4908573 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.5845529 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9236555 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99907 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4983847 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.5698031 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9318121 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0165788 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0073084 :DIS : CHARGE DISTANCE ( 0.0165788 for atom 1 spin 1) 0.0119436 :BIG check (qbig,qrms,qtot) 0.553D-02 0.906D-02 0.119D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.85308 DISTAN 0.0005926 :CHARG: CLM CHARGE TOTAL 15.63724 DISTAN 0.0034784 :REDuction and DMIX in Broyd: 1.0764 0.2000 :INFO : Dynamic rescale 0.236D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.3536 Expected 0.0597 Next 0.0240 All 1.6170 :INFO : Bounds 0.391D-01 0.200D+00 0.417D+01 0.391D-01 :DIRM : MEMORY 8/8 RESCALE 2.361 RED 1.354 PRED 0.060 NEXT 0.024 :INFO : DMIXM and Projections 0.391D-01 0.240D-01 :DIRP : |BROYD|= 0.162D-02 |PRATT|= 0.385D-03 ANGLE= 114.3 DEGREES :DIRB : |BROYD|= 0.536D-02 |PRATT|= 0.603D-02 ANGLE= 61.5 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4980652 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.5698796 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9320553 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56273.132534 ------- UN.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.83380E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.73569E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9578699E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9578699E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1301779E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1301779E-04 :DEN : DENSITY INTEGRALS = -20824.566909 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.29225 -3.29225 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.51554 -3.29225 -1.22330 v5,v5c,v5x -4.51554 -3.29225 -1.22330 :VZERY:v0,v0c,v0x -0.86109 0.00000 -0.86109 v5,v5c,v5x -0.86109 0.00000 -0.86109 :VZERX:v0,v0c,v0x -0.86109 0.00000 -0.86109 v5,v5c,v5x -0.86109 0.00000 -0.86109 ------- UN.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)= -2.1825 E(BOTTOM)= -2.263 E(TOP)= -2.102 LOCAL ORBITAL :E1_0001: E( 1)= -0.4020 E(BOTTOM)= -0.704 E(TOP)= -0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9150 E(BOTTOM)= 0.915 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6800 E(BOTTOM)= 0.680 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.406 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1871782 -0.3115912 -0.3115912 -0.3115912 -0.1563939 :EIG00006: 0.6968652 0.6968652 0.6968652 0.9566743 1.0365567 :EIG00011: 1.0365567 1.0365567 1.1080135 1.1444504 1.1444504 :EIG00016: 1.1444504 1.2456250 1.2456250 1.2456250 1.2699456 :EIG00021: 1.2699456 1.8973714 2.9412989 2.9412989 2.9412989 :EIG00026: 3.0801210 3.0801210 3.0801210 3.3026489 3.3026489 :EIG00031: 3.3463516 3.4658796 3.4658796 3.4658796 4.2210941 :EIG00036: 4.2210941 4.2210941 4.3650960 4.3650960 4.6127200 :EIG00041: 4.6127200 4.6127200 4.7480151 4.7480151 4.7480151 :EIG00046: 4.8549767 4.9577203 4.9577203 4.9577203 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.892500000000083 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.1871782 -2.1871782 -0.8362849 -0.8362849 -0.1563939 -0.1563939 -0.1498730 -0.1498730 -0.1498729 -0.1498729 0.6826389 0.6826389 0.7035305 0.7035305 0.7035306 0.7035306 0.9527449 0.9527449 1.0250725 1.0250725 1.0250725 1.0250725 1.0538158 1.0538158 1.1080135 1.1080135 1.1380058 1.1380058 1.1404944 1.1404944 1.1404944 1.1404944 1.2449895 1.2449895 1.2449895 1.2449895 1.2647231 1.2647231 1.2720687 1.2720687 1.2720687 1.2720687 1.8980412 1.8980412 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.471268 0.707746 1.00000000 :BAN00013: 13 0.578776 0.763922 1.00000000 :BAN00014: 14 0.578776 0.763922 1.00000000 :BAN00015: 15 0.585262 0.845699 1.00000000 :BAN00016: 16 0.585262 0.845699 1.00000000 :BAN00017: 17 0.787313 1.005617 1.00000000 :BAN00018: 18 0.787313 1.005617 1.00000000 :BAN00019: 19 0.953845 1.040561 0.49829919 :BAN00020: 20 0.953845 1.040561 0.49829919 :BAN00021: 21 1.019759 1.048212 0.00170081 :BAN00022: 22 1.019759 1.048212 0.00170081 :BAN00023: 23 1.053816 1.106141 0.00000000 :BAN00024: 24 1.053816 1.106141 0.00000000 :BAN00025: 25 1.091375 1.136487 0.00000000 :BAN00026: 26 1.091375 1.136487 0.00000000 :BAN00027: 27 1.112356 1.148628 0.00000000 Energy to separate low and high energystates: 0.42127 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.52128 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.89464 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.588254 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2393 6.0350 1.3484 2.8813 0.0000 0.0000 0.0000 0.6859 0.7086 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0375 -2.1170 5.6112 -0.4560 0.1463 -0.1097 0.0625 -0.0774 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2018 0.5918 0.4238 0.7024 1.2021 0.7015 2.8187 0.9509 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.921591 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3355 2.5638 0.0198 0.0021 0.0000 0.0000 0.0000 0.0094 0.0139 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3043 -0.1041 0.0807 -0.2661 0.0058 -0.3639 0.0009 -0.4763 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0312 0.6949 2.4831 0.6729 0.0140 0.8693 0.0013 0.8725 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = -0.572338340 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.4150592174 = 11.4303939463 sum_i Sigma_oo(i)*n(i)/2= 13.3541383198 *n/2= 13.8360995578 :EORB -0.324940500136 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.792905550 Ry :2S 001: 2S -1588.511521581 Ry :2PP001: 2P* -1531.439558439 Ry :2P 001: 2P -1249.934058551 Ry :3S 001: 3S -399.985921799 Ry :3PP001: 3P* -374.109435319 Ry :3P 001: 3P -309.247389845 Ry :3DD001: 3D* -268.380969428 Ry :3D 001: 3D -255.230207979 Ry :4S 001: 4S -100.931572738 Ry :4PP001: 4P* -89.287483386 Ry :4P 001: 4P -72.374664877 Ry :4DD001: 4D* -53.864150146 Ry :4D 001: 4D -50.756175293 Ry :5S 001: 5S -21.406186310 Ry :5PP001: 5P* -16.890543976 Ry :5P 001: 5P -12.882944563 Ry :4FF001: 4F* -26.434243364 Ry :4F 001: 4F -25.624657412 Ry :5DD001: 5D* -6.285596516 Ry :5D 001: 5D -5.690884971 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.700170493 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3494.819821 0.000000 7230320.722578 7233815.542399 :RTO002: 2 9.214948 0.000000 199.690996 208.905944 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4894569 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.5880196 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9215890 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99907 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4980652 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.5698796 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9320553 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0196803 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0093618 :DIS : CHARGE DISTANCE ( 0.0196803 for atom 1 spin 1) 0.0145211 :BIG check (qbig,qrms,qtot) 0.656D-02 0.109D-01 0.145D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.85361 DISTAN 0.0007982 :CHARG: CLM CHARGE TOTAL 15.63725 DISTAN 0.0042082 :REDuction and DMIX in Broyd: 1.0714 0.2000 :INFO : Dynamic rescale 0.288D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 1.2802 Expected 0.0240 Next 0.0266 All 1.2107 :INFO : Bounds 0.323D-01 0.200D+00 0.376D+01 0.323D-01 :DIRM : MEMORY 8/8 RESCALE 2.884 RED 1.280 PRED 0.024 NEXT 0.027 :INFO : DMIXM and Projections 0.323D-01 0.266D-01 :DIRP : |BROYD|= 0.836D-03 |PRATT|= 0.523D-03 ANGLE= 49.6 DEGREES :DIRB : |BROYD|= 0.209D-02 |PRATT|= 0.604D-02 ANGLE= 53.3 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4980770 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.5700409 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9318821 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56273.120212 ------- UN.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.83382E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.73562E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9578071E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9578071E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1301696E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1301696E-04 :DEN : DENSITY INTEGRALS = -20824.570845 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.29240 -3.29240 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.51572 -3.29240 -1.22332 v5,v5c,v5x -4.51572 -3.29240 -1.22332 :VZERY:v0,v0c,v0x -0.86110 0.00000 -0.86110 v5,v5c,v5x -0.86110 0.00000 -0.86110 :VZERX:v0,v0c,v0x -0.86110 0.00000 -0.86110 v5,v5c,v5x -0.86110 0.00000 -0.86110 ------- UN.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)= -2.1825 E(BOTTOM)= -2.263 E(TOP)= -2.102 LOCAL ORBITAL :E1_0001: E( 1)= -0.4020 E(BOTTOM)= -0.704 E(TOP)= -0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9150 E(BOTTOM)= 0.915 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6800 E(BOTTOM)= 0.680 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.406 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1871119 -0.3115349 -0.3115349 -0.3115349 -0.1564745 :EIG00006: 0.6968122 0.6968122 0.6968122 0.9567381 1.0365934 :EIG00011: 1.0365934 1.0365934 1.1080084 1.1445212 1.1445212 :EIG00016: 1.1445212 1.2456436 1.2456436 1.2456436 1.2699750 :EIG00021: 1.2699750 1.8974304 2.9412964 2.9412964 2.9412964 :EIG00026: 3.0801440 3.0801440 3.0801440 3.3026807 3.3026807 :EIG00031: 3.3463548 3.4658864 3.4658864 3.4658864 4.2211108 :EIG00036: 4.2211108 4.2211108 4.3650814 4.3650814 4.6127533 :EIG00041: 4.6127533 4.6127533 4.7480112 4.7480112 4.7480112 :EIG00046: 4.8549838 4.9577698 4.9577698 4.9577698 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.892500000000083 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.1871119 -2.1871119 -0.8362216 -0.8362216 -0.1564745 -0.1564745 -0.1498201 -0.1498201 -0.1498201 -0.1498201 0.6825795 0.6825795 0.7034819 0.7034819 0.7034819 0.7034819 0.9528090 0.9528090 1.0251096 1.0251096 1.0251096 1.0251096 1.0538518 1.0538518 1.1080084 1.1080084 1.1380763 1.1380763 1.1405595 1.1405595 1.1405595 1.1405595 1.2450113 1.2450113 1.2450113 1.2450113 1.2647459 1.2647459 1.2720981 1.2720981 1.2720981 1.2720981 1.8981003 1.8981003 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.471243 0.707686 1.00000000 :BAN00013: 13 0.578721 0.763909 1.00000000 :BAN00014: 14 0.578721 0.763909 1.00000000 :BAN00015: 15 0.585205 0.845642 1.00000000 :BAN00016: 16 0.585205 0.845642 1.00000000 :BAN00017: 17 0.787350 1.005676 1.00000000 :BAN00018: 18 0.787350 1.005676 1.00000000 :BAN00019: 19 0.953890 1.040621 0.49830625 :BAN00020: 20 0.953890 1.040621 0.49830625 :BAN00021: 21 1.019820 1.048276 0.00169375 :BAN00022: 22 1.019820 1.048276 0.00169375 :BAN00023: 23 1.053852 1.106207 0.00000000 :BAN00024: 24 1.053852 1.106207 0.00000000 :BAN00025: 25 1.091427 1.136551 0.00000000 :BAN00026: 26 1.091427 1.136551 0.00000000 :BAN00027: 27 1.112420 1.148685 0.00000000 Energy to separate low and high energystates: 0.42124 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.52134 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.89425 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.589185 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2392 6.0348 1.3472 2.8836 0.0000 0.0000 0.0000 0.6856 0.7078 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0375 -2.1170 5.6112 -0.4560 0.1463 -0.1098 0.0625 -0.0775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2018 0.5917 0.4237 0.7024 1.2009 0.7013 2.8210 0.9503 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.921123 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3356 2.5633 0.0198 0.0021 0.0000 0.0000 0.0000 0.0094 0.0139 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3044 -0.1042 0.0808 -0.2660 0.0058 -0.3638 0.0009 -0.4762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0312 0.6948 2.4825 0.6728 0.0140 0.8692 0.0013 0.8723 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = -0.574638129 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.38992309356 = 11.4174779849 sum_i Sigma_oo(i)*n(i)/2= 13.3241525038 *n/2= 13.7955629036 :EORB -0.323808581929 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.792863855 Ry :2S 001: 2S -1588.511473197 Ry :2PP001: 2P* -1531.439511556 Ry :2P 001: 2P -1249.934010220 Ry :3S 001: 3S -399.985867290 Ry :3PP001: 3P* -374.109381024 Ry :3P 001: 3P -309.247335546 Ry :3DD001: 3D* -268.380915133 Ry :3D 001: 3D -255.230153543 Ry :4S 001: 4S -100.931522791 Ry :4PP001: 4P* -89.287433366 Ry :4P 001: 4P -72.374614812 Ry :4DD001: 4D* -53.864099766 Ry :4D 001: 4D -50.756124786 Ry :5S 001: 5S -21.406122176 Ry :5PP001: 5P* -16.890478641 Ry :5P 001: 5P -12.882875925 Ry :4FF001: 4F* -26.434191618 Ry :4F 001: 4F -25.624605641 Ry :5DD001: 5D* -6.285525641 Ry :5D 001: 5D -5.690813504 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.700444252 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3494.757869 0.000000 7230320.740619 7233815.498488 :RTO002: 2 9.215426 0.000000 199.691148 208.906574 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4889927 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.5889507 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9211219 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99907 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4980770 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.5700409 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9318821 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0206937 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0096306 :DIS : CHARGE DISTANCE ( 0.0206937 for atom 1 spin 1) 0.0151622 :BIG check (qbig,qrms,qtot) 0.690D-02 0.114D-01 0.152D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.85293 DISTAN 0.0008075 :CHARG: CLM CHARGE TOTAL 15.63725 DISTAN 0.0044007 :REDuction and DMIX in Broyd: 1.0701 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 1.0289 Expected 0.0266 Next 0.0319 All 1.0452 :INFO : Bounds 0.309D-01 0.200D+00 0.313D+01 0.309D-01 :DIRM : MEMORY 8/8 RESCALE 4.121 RED 1.029 PRED 0.027 NEXT 0.032 :INFO : DMIXM and Projections 0.309D-01 0.319D-01 :DIRP : |BROYD|= 0.504D-02 |PRATT|= 0.723D-03 ANGLE= 90.7 DEGREES :DIRB : |BROYD|= 0.116D-01 |PRATT|= 0.606D-02 ANGLE= 140.9 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4986062 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.5693017 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9320920 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56273.121542 ------- UN.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.83396E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.73587E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9582007E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9582007E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1300888E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1300888E-04 :DEN : DENSITY INTEGRALS = -20824.503609 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.29286 -3.29286 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.51621 -3.29286 -1.22335 v5,v5c,v5x -4.51621 -3.29286 -1.22335 :VZERY:v0,v0c,v0x -0.86116 0.00000 -0.86116 v5,v5c,v5x -0.86116 0.00000 -0.86116 :VZERX:v0,v0c,v0x -0.86116 0.00000 -0.86116 v5,v5c,v5x -0.86116 0.00000 -0.86116 ------- UN.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)= -2.1830 E(BOTTOM)= -2.264 E(TOP)= -2.102 LOCAL ORBITAL :E1_0001: E( 1)= -0.4020 E(BOTTOM)= -0.704 E(TOP)= -0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9150 E(BOTTOM)= 0.915 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6800 E(BOTTOM)= 0.680 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.406 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1875993 -0.3118823 -0.3118823 -0.3118823 -0.1562666 :EIG00006: 0.6968902 0.6968902 0.6968902 0.9563528 1.0365256 :EIG00011: 1.0365256 1.0365256 1.1080717 1.1439297 1.1439297 :EIG00016: 1.1439297 1.2452322 1.2452322 1.2452322 1.2698709 :EIG00021: 1.2698709 1.8971544 2.9412745 2.9412745 2.9412745 :EIG00026: 3.0800708 3.0800708 3.0800708 3.3026493 3.3026493 :EIG00031: 3.3464036 3.4658108 3.4658108 3.4658108 4.2210969 :EIG00036: 4.2210969 4.2210969 4.3650472 4.3650472 4.6126956 :EIG00041: 4.6126956 4.6126956 4.7480795 4.7480795 4.7480795 :EIG00046: 4.8549763 4.9576943 4.9576943 4.9576943 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.892500000000083 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.1875993 -2.1875993 -0.8366496 -0.8366496 -0.1562666 -0.1562666 -0.1501374 -0.1501374 -0.1501374 -0.1501374 0.6826871 0.6826871 0.7035401 0.7035401 0.7035401 0.7035401 0.9524152 0.9524152 1.0250375 1.0250375 1.0250375 1.0250375 1.0537889 1.0537889 1.1080717 1.1080717 1.1374914 1.1374914 1.1399862 1.1399862 1.1399862 1.1399862 1.2445906 1.2445906 1.2445906 1.2445906 1.2643239 1.2643239 1.2719955 1.2719955 1.2719955 1.2719955 1.8978238 1.8978238 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.471343 0.707802 1.00000000 :BAN00013: 13 0.578874 0.763928 1.00000000 :BAN00014: 14 0.578874 0.763928 1.00000000 :BAN00015: 15 0.585365 0.845728 1.00000000 :BAN00016: 16 0.585365 0.845728 1.00000000 :BAN00017: 17 0.787301 1.005253 1.00000000 :BAN00018: 18 0.787301 1.005253 1.00000000 :BAN00019: 19 0.953659 1.040120 0.49823452 :BAN00020: 20 0.953659 1.040120 0.49823452 :BAN00021: 21 1.019375 1.047791 0.00176548 :BAN00022: 22 1.019375 1.047791 0.00176548 :BAN00023: 23 1.053789 1.105648 0.00000000 :BAN00024: 24 1.053789 1.105648 0.00000000 :BAN00025: 25 1.090986 1.136018 0.00000000 :BAN00026: 26 1.090986 1.136018 0.00000000 :BAN00027: 27 1.111960 1.148256 0.00000000 Energy to separate low and high energystates: 0.42134 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.52092 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.89426 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.590943 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2393 6.0349 1.3477 2.8847 0.0000 0.0000 0.0000 0.6858 0.7080 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0375 -2.1175 5.6115 -0.4563 0.1463 -0.1096 0.0625 -0.0773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2018 0.5917 0.4234 0.7025 1.2014 0.7013 2.8222 0.9502 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.919630 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3354 2.5619 0.0198 0.0021 0.0000 0.0000 0.0000 0.0094 0.0139 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3043 -0.1040 0.0807 -0.2663 0.0058 -0.3642 0.0009 -0.4764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0312 0.6948 2.4813 0.6729 0.0140 0.8690 0.0013 0.8717 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = -0.579308438 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.39170882489 = 11.4180236529 sum_i Sigma_oo(i)*n(i)/2= 13.3271714257 *n/2= 13.8882410904 :EORB -0.330489054778 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.793588828 Ry :2S 001: 2S -1588.512257850 Ry :2PP001: 2P* -1531.440281620 Ry :2P 001: 2P -1249.934794101 Ry :3S 001: 3S -399.986724018 Ry :3PP001: 3P* -374.110233967 Ry :3P 001: 3P -309.248192517 Ry :3DD001: 3D* -268.381766953 Ry :3D 001: 3D -255.231007776 Ry :4S 001: 4S -100.932366429 Ry :4PP001: 4P* -89.288276925 Ry :4P 001: 4P -72.375458318 Ry :4DD001: 4D* -53.864944166 Ry :4D 001: 4D -50.756969630 Ry :5S 001: 5S -21.406987232 Ry :5PP001: 5P* -16.891339333 Ry :5P 001: 5P -12.883722231 Ry :4FF001: 4F* -26.435044182 Ry :4F 001: 4F -25.625458111 Ry :5DD001: 5D* -6.286339002 Ry :5D 001: 5D -5.691616478 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.699966896 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3495.078590 0.000000 7230320.691933 7233815.770523 :RTO002: 2 9.214096 0.000000 199.690966 208.905063 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4887298 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.5907092 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9196282 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99907 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4986062 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.5693017 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9320920 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0233948 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0111409 :DIS : CHARGE DISTANCE ( 0.0233948 for atom 1 spin 1) 0.0172679 :BIG check (qbig,qrms,qtot) 0.780D-02 0.130D-01 0.173D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.85513 DISTAN 0.0009369 :CHARG: CLM CHARGE TOTAL 15.63724 DISTAN 0.0050045 :REDuction and DMIX in Broyd: 1.0661 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 1.1488 Expected 0.0319 Next 0.0322 All 1.1376 :INFO : Bounds 0.272D-01 0.200D+00 0.310D+01 0.272D-01 :DIRM : MEMORY 8/8 RESCALE 4.354 RED 1.149 PRED 0.032 NEXT 0.032 :INFO : DMIXM and Projections 0.272D-01 0.322D-01 :DIRP : |BROYD|= 0.115D-02 |PRATT|= 0.779D-03 ANGLE= 72.4 DEGREES :DIRB : |BROYD|= 0.167D-02 |PRATT|= 0.606D-02 ANGLE= 87.4 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4986049 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.5693107 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9320845 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56273.129815 ------- UN.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.83396E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.73586E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9581083E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9581083E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1300767E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1300767E-04 :DEN : DENSITY INTEGRALS = -20824.495278 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.29285 -3.29285 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.51620 -3.29285 -1.22335 v5,v5c,v5x -4.51620 -3.29285 -1.22335 :VZERY:v0,v0c,v0x -0.86116 0.00000 -0.86116 v5,v5c,v5x -0.86116 0.00000 -0.86116 :VZERX:v0,v0c,v0x -0.86116 0.00000 -0.86116 v5,v5c,v5x -0.86116 0.00000 -0.86116 ------- UN.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)= -2.1830 E(BOTTOM)= -2.264 E(TOP)= -2.102 LOCAL ORBITAL :E1_0001: E( 1)= -0.4020 E(BOTTOM)= -0.704 E(TOP)= -0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9150 E(BOTTOM)= 0.915 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6800 E(BOTTOM)= 0.680 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.406 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1876225 -0.3118978 -0.3118978 -0.3118978 -0.1562753 :EIG00006: 0.6968791 0.6968791 0.6968791 0.9563335 1.0365210 :EIG00011: 1.0365210 1.0365210 1.1080662 1.1438962 1.1438962 :EIG00016: 1.1438962 1.2452010 1.2452010 1.2452010 1.2698634 :EIG00021: 1.2698634 1.8971356 2.9412622 2.9412622 2.9412622 :EIG00026: 3.0800634 3.0800634 3.0800634 3.3026449 3.3026449 :EIG00031: 3.3463992 3.4657990 3.4657990 3.4657990 4.2210892 :EIG00036: 4.2210892 4.2210892 4.3650338 4.3650338 4.6126924 :EIG00041: 4.6126924 4.6126924 4.7480747 4.7480747 4.7480747 :EIG00046: 4.8549690 4.9576899 4.9576899 4.9576899 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.892500000000083 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.1876225 -2.1876225 -0.8366690 -0.8366690 -0.1562753 -0.1562753 -0.1501518 -0.1501518 -0.1501518 -0.1501518 0.6826766 0.6826766 0.7035285 0.7035285 0.7035285 0.7035285 0.9523952 0.9523952 1.0250328 1.0250328 1.0250328 1.0250328 1.0537844 1.0537844 1.1080662 1.1080662 1.1374583 1.1374583 1.1399527 1.1399527 1.1399527 1.1399527 1.2445595 1.2445595 1.2445595 1.2445595 1.2642931 1.2642931 1.2719880 1.2719880 1.2719880 1.2719880 1.8978050 1.8978050 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.471337 0.707792 1.00000000 :BAN00013: 13 0.578867 0.763920 1.00000000 :BAN00014: 14 0.578867 0.763920 1.00000000 :BAN00015: 15 0.585358 0.845717 1.00000000 :BAN00016: 16 0.585358 0.845717 1.00000000 :BAN00017: 17 0.787297 1.005229 1.00000000 :BAN00018: 18 0.787297 1.005229 1.00000000 :BAN00019: 19 0.953645 1.040091 0.49823078 :BAN00020: 20 0.953645 1.040091 0.49823078 :BAN00021: 21 1.019350 1.047763 0.00176922 :BAN00022: 22 1.019350 1.047763 0.00176922 :BAN00023: 23 1.053784 1.105617 0.00000000 :BAN00024: 24 1.053784 1.105617 0.00000000 :BAN00025: 25 1.090960 1.135987 0.00000000 :BAN00026: 26 1.090960 1.135987 0.00000000 :BAN00027: 27 1.111936 1.148231 0.00000000 Energy to separate low and high energystates: 0.42134 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.52089 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.89406 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.591512 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2393 6.0348 1.3474 2.8857 0.0000 0.0000 0.0000 0.6857 0.7078 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0375 -2.1175 5.6115 -0.4563 0.1463 -0.1096 0.0625 -0.0773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2018 0.5917 0.4233 0.7025 1.2011 0.7013 2.8232 0.9499 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.919280 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3354 2.5616 0.0198 0.0021 0.0000 0.0000 0.0000 0.0094 0.0139 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3043 -0.1040 0.0807 -0.2663 0.0058 -0.3642 0.0009 -0.4764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0311 0.6948 2.4810 0.6729 0.0140 0.8689 0.0013 0.8718 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = -0.580673788 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.38992046822 = 11.4166676282 sum_i Sigma_oo(i)*n(i)/2= 13.3249799819 *n/2= 13.803834208 :EORB -0.324416704602 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.793708874 Ry :2S 001: 2S -1588.512370782 Ry :2PP001: 2P* -1531.440396161 Ry :2P 001: 2P -1249.934907124 Ry :3S 001: 3S -399.986832530 Ry :3PP001: 3P* -374.110342435 Ry :3P 001: 3P -309.248301602 Ry :3DD001: 3D* -268.381875245 Ry :3D 001: 3D -255.231116077 Ry :4S 001: 4S -100.932482901 Ry :4PP001: 4P* -89.288393235 Ry :4P 001: 4P -72.375574064 Ry :4DD001: 4D* -53.865059381 Ry :4D 001: 4D -50.757084489 Ry :5S 001: 5S -21.407072074 Ry :5PP001: 5P* -16.891420921 Ry :5P 001: 5P -12.883794576 Ry :4FF001: 4F* -26.435157484 Ry :4F 001: 4F -25.625571297 Ry :5DD001: 5D* -6.286402026 Ry :5D 001: 5D -5.691676803 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.699994418 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3495.102983 0.000000 7230320.727122 7233815.830105 :RTO002: 2 9.213949 0.000000 199.690998 208.904947 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4885110 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.5912776 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9192786 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99907 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4986049 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.5693107 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9320845 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0239627 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0114488 :DIS : CHARGE DISTANCE ( 0.0239627 for atom 1 spin 1) 0.0177058 :BIG check (qbig,qrms,qtot) 0.799D-02 0.133D-01 0.177D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.85454 DISTAN 0.0009531 :CHARG: CLM CHARGE TOTAL 15.63724 DISTAN 0.0051320 :REDuction and DMIX in Broyd: 1.0652 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 1.0214 Expected 0.0322 Next 0.0263 All 1.0253 :INFO : Bounds 0.265D-01 0.200D+00 0.380D+01 0.265D-01 :DIRM : MEMORY 8/8 RESCALE 4.614 RED 1.021 PRED 0.032 NEXT 0.026 :INFO : DMIXM and Projections 0.265D-01 0.263D-01 :DIRP : |BROYD|= 0.189D-02 |PRATT|= 0.819D-03 ANGLE= 130.8 DEGREES :DIRB : |BROYD|= 0.531D-02 |PRATT|= 0.607D-02 ANGLE= 89.3 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4984407 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.5691578 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9324015 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56273.124833 ------- UN.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.83390E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.73596E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9581910E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9581910E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1300357E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1300357E-04 :DEN : DENSITY INTEGRALS = -20824.539008 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.29250 -3.29250 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.51585 -3.29250 -1.22335 v5,v5c,v5x -4.51585 -3.29250 -1.22335 :VZERY:v0,v0c,v0x -0.86113 0.00000 -0.86113 v5,v5c,v5x -0.86113 0.00000 -0.86113 :VZERX:v0,v0c,v0x -0.86113 0.00000 -0.86113 v5,v5c,v5x -0.86113 0.00000 -0.86113 ------- UN.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)= -2.1830 E(BOTTOM)= -2.264 E(TOP)= -2.102 LOCAL ORBITAL :E1_0001: E( 1)= -0.4020 E(BOTTOM)= -0.704 E(TOP)= -0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9150 E(BOTTOM)= 0.915 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6800 E(BOTTOM)= 0.680 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.406 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1875327 -0.3118482 -0.3118482 -0.3118482 -0.1561253 :EIG00006: 0.6970174 0.6970174 0.6970174 0.9563914 1.0365005 :EIG00011: 1.0365005 1.0365005 1.1080948 1.1440337 1.1440337 :EIG00016: 1.1440337 1.2453886 1.2453886 1.2453886 1.2698762 :EIG00021: 1.2698762 1.8971733 2.9413350 2.9413350 2.9413350 :EIG00026: 3.0800853 3.0800853 3.0800853 3.3026228 3.3026228 :EIG00031: 3.3464155 3.4658629 3.4658629 3.4658629 4.2211078 :EIG00036: 4.2211078 4.2211078 4.3651389 4.3651389 4.6126757 :EIG00041: 4.6126757 4.6126757 4.7480998 4.7480998 4.7480998 :EIG00046: 4.8550068 4.9576498 4.9576498 4.9576498 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.892500000000083 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.1875327 -2.1875327 -0.8366002 -0.8366002 -0.1561253 -0.1561253 -0.1501068 -0.1501068 -0.1501068 -0.1501068 0.6828175 0.6828175 0.7036647 0.7036647 0.7036648 0.7036648 0.9524563 0.9524563 1.0250130 1.0250130 1.0250130 1.0250130 1.0537634 1.0537634 1.1080948 1.1080948 1.1375935 1.1375935 1.1400964 1.1400964 1.1400964 1.1400964 1.2447431 1.2447431 1.2447431 1.2447431 1.2644742 1.2644742 1.2720004 1.2720004 1.2720004 1.2720004 1.8978428 1.8978428 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.471397 0.707930 1.00000000 :BAN00013: 13 0.578976 0.763985 1.00000000 :BAN00014: 14 0.578976 0.763985 1.00000000 :BAN00015: 15 0.585470 0.845859 1.00000000 :BAN00016: 16 0.585470 0.845859 1.00000000 :BAN00017: 17 0.787267 1.005319 1.00000000 :BAN00018: 18 0.787267 1.005319 1.00000000 :BAN00019: 19 0.953680 1.040214 0.49824584 :BAN00020: 20 0.953680 1.040214 0.49824584 :BAN00021: 21 1.019444 1.047869 0.00175416 :BAN00022: 22 1.019444 1.047869 0.00175416 :BAN00023: 23 1.053763 1.105752 0.00000000 :BAN00024: 24 1.053763 1.105752 0.00000000 :BAN00025: 25 1.091073 1.136116 0.00000000 :BAN00026: 26 1.091073 1.136116 0.00000000 :BAN00027: 27 1.112026 1.148328 0.00000000 Energy to separate low and high energystates: 0.42140 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.52098 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.89366 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.593672 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2393 6.0346 1.3466 2.8889 0.0000 0.0000 0.0000 0.6857 0.7069 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0375 -2.1174 5.6115 -0.4562 0.1463 -0.1095 0.0625 -0.0771 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2018 0.5918 0.4231 0.7026 1.2002 0.7013 2.8263 0.9501 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.917769 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3353 2.5602 0.0197 0.0021 0.0000 0.0000 0.0000 0.0094 0.0139 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3042 -0.1038 0.0806 -0.2662 0.0058 -0.3641 0.0009 -0.4764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0312 0.6951 2.4796 0.6730 0.0139 0.8692 0.0013 0.8721 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = -0.574951274 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.38838355162 = 11.4160371349 sum_i Sigma_oo(i)*n(i)/2= 13.3226488865 *n/2= 13.8539826653 :EORB -0.328215509853 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.792983803 Ry :2S 001: 2S -1588.511680866 Ry :2PP001: 2P* -1531.439697773 Ry :2P 001: 2P -1249.934216829 Ry :3S 001: 3S -399.986201489 Ry :3PP001: 3P* -374.109706332 Ry :3P 001: 3P -309.247675270 Ry :3DD001: 3D* -268.381237550 Ry :3D 001: 3D -255.230481517 Ry :4S 001: 4S -100.931933581 Ry :4PP001: 4P* -89.287843080 Ry :4P 001: 4P -72.375041090 Ry :4DD001: 4D* -53.864525105 Ry :4D 001: 4D -50.756555490 Ry :5S 001: 5S -21.406696898 Ry :5PP001: 5P* -16.891058848 Ry :5P 001: 5P -12.883470361 Ry :4FF001: 4F* -26.434625056 Ry :4F 001: 4F -25.625041455 Ry :5DD001: 5D* -6.286117910 Ry :5D 001: 5D -5.691404470 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.699492542 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3494.993407 0.000000 7230320.480424 7233815.473831 :RTO002: 2 9.212858 0.000000 199.690697 208.903555 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4878617 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.5934376 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9177679 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99907 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4984407 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.5691578 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9324015 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0257698 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0130700 :DIS : CHARGE DISTANCE ( 0.0257698 for atom 1 spin 1) 0.0194199 :BIG check (qbig,qrms,qtot) 0.859D-02 0.144D-01 0.194D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.85560 DISTAN 0.0011189 :CHARG: CLM CHARGE TOTAL 15.63725 DISTAN 0.0055912 :REDuction and DMIX in Broyd: 1.0619 0.2000 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 1.1325 Expected 0.0263 Next 0.0266 All 1.0912 :INFO : Bounds 0.243D-01 0.200D+00 0.376D+01 0.243D-01 :DIRM : MEMORY 8/8 RESCALE 4.800 RED 1.132 PRED 0.026 NEXT 0.027 :INFO : DMIXM and Projections 0.243D-01 0.266D-01 :DIRP : |BROYD|= 0.116D-02 |PRATT|= 0.917D-03 ANGLE= 55.4 DEGREES :DIRB : |BROYD|= 0.224D-02 |PRATT|= 0.607D-02 ANGLE= 52.3 DEGREES MSEC1 MIXING SCHEME WITH 0.024 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4984091 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.5693043 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9322866 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56273.124633 ------- UN.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.83391E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.73591E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9580645E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9580645E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1300370E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1300370E-04 :DEN : DENSITY INTEGRALS = -20824.544628 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.29258 -3.29258 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.51594 -3.29258 -1.22336 v5,v5c,v5x -4.51594 -3.29258 -1.22336 :VZERY:v0,v0c,v0x -0.86113 0.00000 -0.86113 v5,v5c,v5x -0.86113 0.00000 -0.86113 :VZERX:v0,v0c,v0x -0.86113 0.00000 -0.86113 v5,v5c,v5x -0.86113 0.00000 -0.86113 ------- UN.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)= -2.1830 E(BOTTOM)= -2.264 E(TOP)= -2.102 LOCAL ORBITAL :E1_0001: E( 1)= -0.4020 E(BOTTOM)= -0.704 E(TOP)= -0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9150 E(BOTTOM)= 0.915 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6800 E(BOTTOM)= 0.680 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.406 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1874682 -0.3117951 -0.3117951 -0.3117951 -0.1561826 :EIG00006: 0.6969830 0.6969830 0.6969830 0.9564514 1.0365299 :EIG00011: 1.0365299 1.0365299 1.1080922 1.1441037 1.1441037 :EIG00016: 1.1441037 1.2454173 1.2454173 1.2454173 1.2699014 :EIG00021: 1.2699014 1.8972253 2.9413377 2.9413377 2.9413377 :EIG00026: 3.0801067 3.0801067 3.0801067 3.3026470 3.3026470 :EIG00031: 3.3464186 3.4658730 3.4658730 3.4658730 4.2211218 :EIG00036: 4.2211218 4.2211218 4.3651338 4.3651338 4.6127027 :EIG00041: 4.6127027 4.6127027 4.7480976 4.7480976 4.7480976 :EIG00046: 4.8550159 4.9576887 4.9576887 4.9576887 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.892500000000083 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.1874682 -2.1874682 -0.8365396 -0.8365396 -0.1561826 -0.1561826 -0.1500572 -0.1500572 -0.1500571 -0.1500571 0.6827778 0.6827778 0.7036340 0.7036340 0.7036340 0.7036340 0.9525168 0.9525168 1.0250429 1.0250429 1.0250429 1.0250429 1.0537922 1.0537922 1.1080922 1.1080922 1.1376631 1.1376631 1.1401621 1.1401621 1.1401621 1.1401621 1.2447743 1.2447743 1.2447743 1.2447743 1.2645062 1.2645062 1.2720255 1.2720255 1.2720255 1.2720255 1.8978948 1.8978948 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.471380 0.707890 1.00000000 :BAN00013: 13 0.578938 0.763979 1.00000000 :BAN00014: 14 0.578938 0.763979 1.00000000 :BAN00015: 15 0.585429 0.845823 1.00000000 :BAN00016: 16 0.585429 0.845823 1.00000000 :BAN00017: 17 0.787297 1.005376 1.00000000 :BAN00018: 18 0.787297 1.005376 1.00000000 :BAN00019: 19 0.953720 1.040273 0.49825334 :BAN00020: 20 0.953720 1.040273 0.49825334 :BAN00021: 21 1.019502 1.047930 0.00174666 :BAN00022: 22 1.019502 1.047930 0.00174666 :BAN00023: 23 1.053792 1.105817 0.00000000 :BAN00024: 24 1.053792 1.105817 0.00000000 :BAN00025: 25 1.091125 1.136179 0.00000000 :BAN00026: 26 1.091125 1.136179 0.00000000 :BAN00027: 27 1.112089 1.148383 0.00000000 Energy to separate low and high energystates: 0.42138 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.52104 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.89369 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.592623 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2393 6.0348 1.3467 2.8875 0.0000 0.0000 0.0000 0.6856 0.7071 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0375 -2.1173 5.6115 -0.4562 0.1463 -0.1095 0.0625 -0.0772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2018 0.5917 0.4234 0.7027 1.2003 0.7014 2.8250 0.9500 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.918268 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3354 2.5607 0.0198 0.0021 0.0000 0.0000 0.0000 0.0094 0.0139 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3042 -0.1039 0.0807 -0.2662 0.0058 -0.3641 0.0009 -0.4764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0312 0.6949 2.4800 0.6729 0.0140 0.8694 0.0013 0.8724 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = -0.577044887 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.38223950629 = 11.4132754934 sum_i Sigma_oo(i)*n(i)/2= 13.3173067405 *n/2= 13.7859731358 :EORB -0.323668480233 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.792900230 Ry :2S 001: 2S -1588.511591098 Ry :2PP001: 2P* -1531.439609291 Ry :2P 001: 2P -1249.934127125 Ry :3S 001: 3S -399.986112867 Ry :3PP001: 3P* -374.109616950 Ry :3P 001: 3P -309.247588231 Ry :3DD001: 3D* -268.381147729 Ry :3D 001: 3D -255.230392149 Ry :4S 001: 4S -100.931872403 Ry :4PP001: 4P* -89.287781534 Ry :4P 001: 4P -72.374982597 Ry :4DD001: 4D* -53.864465576 Ry :4D 001: 4D -50.756496628 Ry :5S 001: 5S -21.406630529 Ry :5PP001: 5P* -16.890991169 Ry :5P 001: 5P -12.883399163 Ry :4FF001: 4F* -26.434562849 Ry :4F 001: 4F -25.624979655 Ry :5DD001: 5D* -6.286044552 Ry :5D 001: 5D -5.691330573 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.699677056 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3494.960077 0.000000 7230320.479039 7233815.439117 :RTO002: 2 9.213310 0.000000 199.690790 208.904100 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4884118 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.5923886 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9182666 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99907 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4984091 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.5693043 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9322866 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0243227 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0125244 :DIS : CHARGE DISTANCE ( 0.0243227 for atom 1 spin 1) 0.0184236 :BIG check (qbig,qrms,qtot) 0.811D-02 0.137D-01 0.184D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.85497 DISTAN 0.0010681 :CHARG: CLM CHARGE TOTAL 15.63725 DISTAN 0.0052921 :REDuction and DMIX in Broyd: 1.0638 0.2000 :INFO : Dynamic rescale 0.539D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.9506 Expected 0.0266 Next 0.0236 All 0.9467 :INFO : Bounds 0.257D-01 0.200D+00 0.423D+01 0.257D-01 :DIRM : MEMORY 8/8 RESCALE 5.392 RED 0.951 PRED 0.027 NEXT 0.024 :INFO : DMIXM and Projections 0.257D-01 0.236D-01 :DIRP : |BROYD|= 0.218D-02 |PRATT|= 0.104D-02 ANGLE= 96.5 DEGREES :DIRB : |BROYD|= 0.387D-02 |PRATT|= 0.609D-02 ANGLE= 98.5 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4985421 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.5693742 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9320837 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56273.122458 ------- UN.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.83394E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.73584E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9581657E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9581657E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1301277E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1301277E-04 :DEN : DENSITY INTEGRALS = -20824.519414 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.29281 -3.29281 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.51612 -3.29281 -1.22331 v5,v5c,v5x -4.51612 -3.29281 -1.22331 :VZERY:v0,v0c,v0x -0.86115 0.00000 -0.86115 v5,v5c,v5x -0.86115 0.00000 -0.86115 :VZERX:v0,v0c,v0x -0.86115 0.00000 -0.86115 v5,v5c,v5x -0.86115 0.00000 -0.86115 ------- UN.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)= -2.1830 E(BOTTOM)= -2.264 E(TOP)= -2.102 LOCAL ORBITAL :E1_0001: E( 1)= -0.4020 E(BOTTOM)= -0.704 E(TOP)= -0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9150 E(BOTTOM)= 0.915 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6800 E(BOTTOM)= 0.680 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.406 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1875431 -0.3118438 -0.3118438 -0.3118438 -0.1562813 :EIG00006: 0.6968888 0.6968888 0.6968888 0.9563994 1.0365317 :EIG00011: 1.0365317 1.0365317 1.1080676 1.1440020 1.1440020 :EIG00016: 1.1440020 1.2452867 1.2452867 1.2452867 1.2698811 :EIG00021: 1.2698811 1.8971900 2.9412823 2.9412823 2.9412823 :EIG00026: 3.0800799 3.0800799 3.0800799 3.3026507 3.3026507 :EIG00031: 3.3463996 3.4658227 3.4658227 3.4658227 4.2210994 :EIG00036: 4.2210994 4.2210994 4.3650555 4.3650555 4.6126982 :EIG00041: 4.6126982 4.6126982 4.7480733 4.7480733 4.7480733 :EIG00046: 4.8549803 4.9577007 4.9577007 4.9577007 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.892500000000083 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.1875431 -2.1875431 -0.8366013 -0.8366013 -0.1562813 -0.1562813 -0.1501024 -0.1501024 -0.1501024 -0.1501024 0.6826825 0.6826825 0.7035408 0.7035408 0.7035408 0.7035408 0.9524628 0.9524628 1.0250441 1.0250441 1.0250442 1.0250442 1.0537945 1.0537945 1.1080676 1.1080676 1.1375629 1.1375629 1.1400568 1.1400568 1.1400568 1.1400568 1.2446460 1.2446460 1.2446460 1.2446460 1.2643791 1.2643791 1.2720055 1.2720055 1.2720055 1.2720055 1.8978594 1.8978594 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.471335 0.707797 1.00000000 :BAN00013: 13 0.578863 0.763929 1.00000000 :BAN00014: 14 0.578863 0.763929 1.00000000 :BAN00015: 15 0.585353 0.845726 1.00000000 :BAN00016: 16 0.585353 0.845726 1.00000000 :BAN00017: 17 0.787305 1.005304 1.00000000 :BAN00018: 18 0.787305 1.005304 1.00000000 :BAN00019: 19 0.953686 1.040181 0.49824366 :BAN00020: 20 0.953686 1.040181 0.49824366 :BAN00021: 21 1.019429 1.047849 0.00175634 :BAN00022: 22 1.019429 1.047849 0.00175634 :BAN00023: 23 1.053795 1.105716 0.00000000 :BAN00024: 24 1.053795 1.105716 0.00000000 :BAN00025: 25 1.091040 1.136083 0.00000000 :BAN00026: 26 1.091040 1.136083 0.00000000 :BAN00027: 27 1.112016 1.148308 0.00000000 Energy to separate low and high energystates: 0.42134 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.52097 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.89363 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.592848 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2393 6.0347 1.3462 2.8884 0.0000 0.0000 0.0000 0.6856 0.7066 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0375 -2.1174 5.6115 -0.4562 0.1463 -0.1096 0.0625 -0.0773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2018 0.5917 0.4232 0.7025 1.1999 0.7012 2.8259 0.9498 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.918819 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3354 2.5612 0.0197 0.0021 0.0000 0.0000 0.0000 0.0094 0.0139 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3043 -0.1040 0.0807 -0.2662 0.0058 -0.3641 0.0009 -0.4764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0312 0.6949 2.4805 0.6728 0.0139 0.8691 0.0013 0.8721 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = -0.578669442 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.38090998744 = 11.4131665227 sum_i Sigma_oo(i)*n(i)/2= 13.3149838851 *n/2= 13.8716437631 :EORB -0.330062873597 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.793303507 Ry :2S 001: 2S -1588.511981846 Ry :2PP001: 2P* -1531.440003174 Ry :2P 001: 2P -1249.934518010 Ry :3S 001: 3S -399.986473953 Ry :3PP001: 3P* -374.109981146 Ry :3P 001: 3P -309.247945755 Ry :3DD001: 3D* -268.381513057 Ry :3D 001: 3D -255.230755583 Ry :4S 001: 4S -100.932173117 Ry :4PP001: 4P* -89.288082937 Ry :4P 001: 4P -72.375273754 Ry :4DD001: 4D* -53.864758098 Ry :4D 001: 4D -50.756786197 Ry :5S 001: 5S -21.406852310 Ry :5PP001: 5P* -16.891207429 Ry :5P 001: 5P -12.883599174 Ry :4FF001: 4F* -26.434856414 Ry :4F 001: 4F -25.625271692 Ry :5DD001: 5D* -6.286225776 Ry :5D 001: 5D -5.691506188 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.699981182 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3495.018565 0.000000 7230320.599989 7233815.618554 :RTO002: 2 9.214025 0.000000 199.690942 208.904967 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4876354 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.5926145 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9188172 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99907 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4985421 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.5693742 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9320837 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0257277 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0118567 :DIS : CHARGE DISTANCE ( 0.0257277 for atom 1 spin 1) 0.0187922 :BIG check (qbig,qrms,qtot) 0.858D-02 0.142D-01 0.188D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.85561 DISTAN 0.0010233 :CHARG: CLM CHARGE TOTAL 15.63725 DISTAN 0.0054492 :REDuction and DMIX in Broyd: 1.0631 0.2000 :INFO : Dynamic rescale 0.564D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.9945 Expected 0.0236 Next 0.0222 All 1.0275 :INFO : Bounds 0.250D-01 0.200D+00 0.449D+01 0.250D-01 :DIRM : MEMORY 8/8 RESCALE 5.644 RED 0.995 PRED 0.024 NEXT 0.022 :INFO : DMIXM and Projections 0.250D-01 0.222D-01 :DIRP : |BROYD|= 0.154D-02 |PRATT|= 0.101D-02 ANGLE= 64.4 DEGREES :DIRB : |BROYD|= 0.232D-02 |PRATT|= 0.610D-02 ANGLE= 59.6 DEGREES MSEC1 MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4985085 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.5694417 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9320497 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56273.129162 ------- UN.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.83395E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.73584E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9580563E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9580563E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1300611E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1300611E-04 :DEN : DENSITY INTEGRALS = -20824.525033 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.29285 -3.29285 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.51618 -3.29285 -1.22333 v5,v5c,v5x -4.51618 -3.29285 -1.22333 :VZERY:v0,v0c,v0x -0.86115 0.00000 -0.86115 v5,v5c,v5x -0.86115 0.00000 -0.86115 :VZERX:v0,v0c,v0x -0.86115 0.00000 -0.86115 v5,v5c,v5x -0.86115 0.00000 -0.86115 ------- UN.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)= -2.1830 E(BOTTOM)= -2.264 E(TOP)= -2.102 LOCAL ORBITAL :E1_0001: E( 1)= -0.4020 E(BOTTOM)= -0.704 E(TOP)= -0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9150 E(BOTTOM)= 0.915 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6800 E(BOTTOM)= 0.680 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.406 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1874599 -0.3117766 -0.3117766 -0.3117766 -0.1562841 :EIG00006: 0.6969021 0.6969021 0.6969021 0.9564708 1.0365658 :EIG00011: 1.0365658 1.0365658 1.1080836 1.1440964 1.1440964 :EIG00016: 1.1440964 1.2453594 1.2453594 1.2453594 1.2699204 :EIG00021: 1.2699204 1.8972518 2.9413138 2.9413138 2.9413138 :EIG00026: 3.0801176 3.0801176 3.0801176 3.3026821 3.3026821 :EIG00031: 3.3464207 3.4658577 3.4658577 3.4658577 4.2211320 :EIG00036: 4.2211320 4.2211320 4.3650912 4.3650912 4.6127368 :EIG00041: 4.6127368 4.6127368 4.7480927 4.7480927 4.7480927 :EIG00046: 4.8550114 4.9577412 4.9577412 4.9577412 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.892500000000083 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.1874599 -2.1874599 -0.8365247 -0.8365247 -0.1562841 -0.1562841 -0.1500387 -0.1500387 -0.1500387 -0.1500387 0.6826923 0.6826923 0.7035565 0.7035565 0.7035565 0.7035565 0.9525352 0.9525352 1.0250788 1.0250788 1.0250788 1.0250788 1.0538280 1.0538280 1.1080836 1.1080836 1.1376565 1.1376565 1.1401490 1.1401490 1.1401490 1.1401490 1.2447198 1.2447198 1.2447198 1.2447198 1.2644532 1.2644532 1.2720446 1.2720446 1.2720446 1.2720446 1.8979213 1.8979213 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.471347 0.707805 1.00000000 :BAN00013: 13 0.578868 0.763951 1.00000000 :BAN00014: 14 0.578868 0.763951 1.00000000 :BAN00015: 15 0.585357 0.845738 1.00000000 :BAN00016: 16 0.585357 0.845738 1.00000000 :BAN00017: 17 0.787337 1.005380 1.00000000 :BAN00018: 18 0.787337 1.005380 1.00000000 :BAN00019: 19 0.953739 1.040265 0.49825139 :BAN00020: 20 0.953739 1.040265 0.49825139 :BAN00021: 21 1.019506 1.047932 0.00174861 :BAN00022: 22 1.019506 1.047932 0.00174861 :BAN00023: 23 1.053828 1.105808 0.00000000 :BAN00024: 24 1.053828 1.105808 0.00000000 :BAN00025: 25 1.091117 1.136171 0.00000000 :BAN00026: 26 1.091117 1.136171 0.00000000 :BAN00027: 27 1.112096 1.148384 0.00000000 Energy to separate low and high energystates: 0.42135 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.52104 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.89351 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.593607 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2392 6.0344 1.3458 2.8899 0.0000 0.0000 0.0000 0.6854 0.7064 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0375 -2.1173 5.6114 -0.4562 0.1463 -0.1096 0.0625 -0.0773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2017 0.5917 0.4230 0.7025 1.1995 0.7012 2.8273 0.9498 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.918109 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3354 2.5605 0.0197 0.0021 0.0000 0.0000 0.0000 0.0094 0.0139 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3043 -0.1040 0.0807 -0.2662 0.0058 -0.3641 0.0009 -0.4764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0311 0.6948 2.4798 0.6729 0.0139 0.8693 0.0013 0.8719 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = -0.576076417 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.37217223173 = 11.4065516057 sum_i Sigma_oo(i)*n(i)/2= 13.3027875173 *n/2= 13.7922904221 :EORB -0.324872723351 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.793332457 Ry :2S 001: 2S -1588.511994483 Ry :2PP001: 2P* -1531.440019923 Ry :2P 001: 2P -1249.934530759 Ry :3S 001: 3S -399.986451403 Ry :3PP001: 3P* -374.109961797 Ry :3P 001: 3P -309.247919904 Ry :3DD001: 3D* -268.381495010 Ry :3D 001: 3D -255.230735535 Ry :4S 001: 4S -100.932098125 Ry :4PP001: 4P* -89.288008632 Ry :4P 001: 4P -72.375191085 Ry :4DD001: 4D* -53.864676879 Ry :4D 001: 4D -50.756702644 Ry :5S 001: 5S -21.406734535 Ry :5PP001: 5P* -16.891089279 Ry :5P 001: 5P -12.883480157 Ry :4FF001: 4F* -26.434776057 Ry :4F 001: 4F -25.625190178 Ry :5DD001: 5D* -6.286108851 Ry :5D 001: 5D -5.691389967 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.700043141 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3494.938175 0.000000 7230320.676598 7233815.614773 :RTO002: 2 9.214000 0.000000 199.691010 208.905011 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4875866 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.5933727 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9181076 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99907 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4985085 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.5694417 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9320497 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0260179 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0124646 :DIS : CHARGE DISTANCE ( 0.0260179 for atom 1 spin 1) 0.0192412 :BIG check (qbig,qrms,qtot) 0.867D-02 0.144D-01 0.192D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.85499 DISTAN 0.0010534 :CHARG: CLM CHARGE TOTAL 15.63724 DISTAN 0.0055726 :REDuction and DMIX in Broyd: 1.0622 0.2000 :INFO : Dynamic rescale 0.578D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 1.0260 Expected 0.0222 Next 0.0259 All 1.0229 :INFO : Bounds 0.244D-01 0.200D+00 0.386D+01 0.244D-01 :DIRM : MEMORY 8/8 RESCALE 5.780 RED 1.026 PRED 0.022 NEXT 0.026 :INFO : DMIXM and Projections 0.244D-01 0.259D-01 :DIRP : |BROYD|= 0.168D-02 |PRATT|= 0.104D-02 ANGLE= 90.5 DEGREES :DIRB : |BROYD|= 0.200D-02 |PRATT|= 0.611D-02 ANGLE= 93.0 DEGREES MSEC1 MIXING SCHEME WITH 0.024 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4984635 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.5694183 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9321181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56273.122207 ------- UN.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.83391E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.73583E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9581452E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9581452E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1301073E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1301073E-04 :DEN : DENSITY INTEGRALS = -20824.526381 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.29267 -3.29267 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.51600 -3.29267 -1.22333 v5,v5c,v5x -4.51600 -3.29267 -1.22333 :VZERY:v0,v0c,v0x -0.86114 0.00000 -0.86114 v5,v5c,v5x -0.86114 0.00000 -0.86114 :VZERX:v0,v0c,v0x -0.86114 0.00000 -0.86114 v5,v5c,v5x -0.86114 0.00000 -0.86114 ------- UN.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)= -2.1830 E(BOTTOM)= -2.264 E(TOP)= -2.102 LOCAL ORBITAL :E1_0001: E( 1)= -0.4020 E(BOTTOM)= -0.704 E(TOP)= -0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9150 E(BOTTOM)= 0.915 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6800 E(BOTTOM)= 0.680 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.406 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1874946 -0.3118128 -0.3118128 -0.3118128 -0.1562829 :EIG00006: 0.6968965 0.6968965 0.6968965 0.9564311 1.0365267 :EIG00011: 1.0365267 1.0365267 1.1080579 1.1440640 1.1440640 :EIG00016: 1.1440640 1.2453424 1.2453424 1.2453424 1.2698859 :EIG00021: 1.2698859 1.8972062 2.9412846 2.9412846 2.9412846 :EIG00026: 3.0800810 3.0800810 3.0800810 3.3026425 3.3026425 :EIG00031: 3.3463901 3.4658304 3.4658305 3.4658305 4.2210943 :EIG00036: 4.2210943 4.2210943 4.3650660 4.3650660 4.6126944 :EIG00041: 4.6126944 4.6126944 4.7480632 4.7480632 4.7480632 :EIG00046: 4.8549789 4.9576912 4.9576912 4.9576912 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.892500000000083 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.1874946 -2.1874946 -0.8365607 -0.8365607 -0.1562829 -0.1562829 -0.1500746 -0.1500746 -0.1500746 -0.1500746 0.6826882 0.6826882 0.7035498 0.7035498 0.7035498 0.7035498 0.9524958 0.9524958 1.0250396 1.0250396 1.0250396 1.0250396 1.0537890 1.0537890 1.1080579 1.1080579 1.1376239 1.1376239 1.1401182 1.1401182 1.1401182 1.1401182 1.2447018 1.2447018 1.2447018 1.2447018 1.2644349 1.2644349 1.2720101 1.2720101 1.2720101 1.2720101 1.8978757 1.8978757 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.471328 0.707801 1.00000000 :BAN00013: 13 0.578860 0.763930 1.00000000 :BAN00014: 14 0.578860 0.763930 1.00000000 :BAN00015: 15 0.585350 0.845734 1.00000000 :BAN00016: 16 0.585350 0.845734 1.00000000 :BAN00017: 17 0.787296 1.005345 1.00000000 :BAN00018: 18 0.787296 1.005345 1.00000000 :BAN00019: 19 0.953703 1.040234 0.49825137 :BAN00020: 20 0.953703 1.040234 0.49825137 :BAN00021: 21 1.019473 1.047898 0.00174863 :BAN00022: 22 1.019473 1.047898 0.00174863 :BAN00023: 23 1.053789 1.105776 0.00000000 :BAN00024: 24 1.053789 1.105776 0.00000000 :BAN00025: 25 1.091087 1.136139 0.00000000 :BAN00026: 26 1.091087 1.136139 0.00000000 :BAN00027: 27 1.112060 1.148351 0.00000000 Energy to separate low and high energystates: 0.42133 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.52101 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.89388 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.592035 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2393 6.0348 1.3470 2.8868 0.0000 0.0000 0.0000 0.6855 0.7075 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0375 -2.1174 5.6114 -0.4562 0.1463 -0.1096 0.0625 -0.0773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2018 0.5917 0.4233 0.7025 1.2006 0.7012 2.8242 0.9496 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.918438 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3354 2.5608 0.0198 0.0021 0.0000 0.0000 0.0000 0.0094 0.0139 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3043 -0.1040 0.0807 -0.2662 0.0058 -0.3641 0.0009 -0.4764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0311 0.6946 2.4801 0.6728 0.0140 0.8691 0.0013 0.8718 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = -0.580813417 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.37179562597 = 11.4066006835 sum_i Sigma_oo(i)*n(i)/2= 13.3038957748 *n/2= 13.8025209386 :EORB -0.325652332525 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.793255485 Ry :2S 001: 2S -1588.511923850 Ry :2PP001: 2P* -1531.439947739 Ry :2P 001: 2P -1249.934460156 Ry :3S 001: 3S -399.986399339 Ry :3PP001: 3P* -374.109907789 Ry :3P 001: 3P -309.247870186 Ry :3DD001: 3D* -268.381440160 Ry :3D 001: 3D -255.230681896 Ry :4S 001: 4S -100.932084217 Ry :4PP001: 4P* -89.287994256 Ry :4P 001: 4P -72.375182552 Ry :4DD001: 4D* -53.864667280 Ry :4D 001: 4D -50.756694643 Ry :5S 001: 5S -21.406750523 Ry :5PP001: 5P* -16.891106269 Ry :5P 001: 5P -12.883500075 Ry :4FF001: 4F* -26.434765226 Ry :4F 001: 4F -25.625180174 Ry :5DD001: 5D* -6.286131541 Ry :5D 001: 5D -5.691413477 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.699961177 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3494.963998 0.000000 7230320.623807 7233815.587805 :RTO002: 2 9.213770 0.000000 199.690938 208.904708 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4888288 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.5918012 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9184369 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99907 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4984635 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.5694183 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9321181 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0234883 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0122270 :DIS : CHARGE DISTANCE ( 0.0234883 for atom 1 spin 1) 0.0178577 :BIG check (qbig,qrms,qtot) 0.783D-02 0.132D-01 0.179D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.85489 DISTAN 0.0010376 :CHARG: CLM CHARGE TOTAL 15.63725 DISTAN 0.0051367 :REDuction and DMIX in Broyd: 1.0649 0.2000 :INFO : Dynamic rescale 0.573D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.9539 Expected 0.0259 Next 0.0319 All 0.9236 :INFO : Bounds 0.264D-01 0.200D+00 0.313D+01 0.264D-01 :DIRM : MEMORY 8/8 RESCALE 5.726 RED 0.954 PRED 0.026 NEXT 0.032 :INFO : DMIXM and Projections 0.264D-01 0.319D-01 :DIRP : |BROYD|= 0.133D-02 |PRATT|= 0.110D-02 ANGLE= 135.6 DEGREES :DIRB : |BROYD|= 0.413D-02 |PRATT|= 0.610D-02 ANGLE= 94.1 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4982865 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.5693194 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9323941 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56273.127289 ------- UN.scf0 -------- --------- :ITE054: 54. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.83386E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.73591E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9581621E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9581621E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1301489E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1301489E-04 :DEN : DENSITY INTEGRALS = -20824.521028 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.29239 -3.29239 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.51574 -3.29239 -1.22335 v5,v5c,v5x -4.51574 -3.29239 -1.22335 :VZERY:v0,v0c,v0x -0.86112 0.00000 -0.86112 v5,v5c,v5x -0.86112 0.00000 -0.86112 :VZERX:v0,v0c,v0x -0.86112 0.00000 -0.86112 v5,v5c,v5x -0.86112 0.00000 -0.86112 ------- UN.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)= -2.1830 E(BOTTOM)= -2.264 E(TOP)= -2.102 LOCAL ORBITAL :E1_0001: E( 1)= -0.4020 E(BOTTOM)= -0.704 E(TOP)= -0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9150 E(BOTTOM)= 0.915 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6800 E(BOTTOM)= 0.680 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.406 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1874801 -0.3118118 -0.3118118 -0.3118118 -0.1561646 :EIG00006: 0.6969949 0.6969949 0.6969949 0.9564255 1.0364983 :EIG00011: 1.0364983 1.0364983 1.1080742 1.1440916 1.1440916 :EIG00016: 1.1440916 1.2454191 1.2454191 1.2454191 1.2698767 :EIG00021: 1.2698767 1.8971835 2.9413178 2.9413178 2.9413178 :EIG00026: 3.0800787 3.0800787 3.0800787 3.3026161 3.3026161 :EIG00031: 3.3463937 3.4658572 3.4658572 3.4658572 4.2210893 :EIG00036: 4.2210893 4.2210893 4.3651241 4.3651241 4.6126730 :EIG00041: 4.6126730 4.6126730 4.7480776 4.7480776 4.7480776 :EIG00046: 4.8549940 4.9576458 4.9576458 4.9576458 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.892500000000083 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.1874801 -2.1874801 -0.8365538 -0.8365538 -0.1561646 -0.1561646 -0.1500745 -0.1500745 -0.1500745 -0.1500745 0.6827912 0.6827912 0.7036448 0.7036448 0.7036448 0.7036448 0.9524913 0.9524913 1.0250115 1.0250115 1.0250115 1.0250115 1.0537605 1.0537605 1.1080742 1.1080742 1.1376506 1.1376506 1.1401514 1.1401514 1.1401514 1.1401514 1.2447753 1.2447753 1.2447753 1.2447753 1.2645065 1.2645065 1.2720007 1.2720007 1.2720007 1.2720007 1.8978531 1.8978531 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.471371 0.707903 1.00000000 :BAN00013: 13 0.578944 0.763971 1.00000000 :BAN00014: 14 0.578944 0.763971 1.00000000 :BAN00015: 15 0.585437 0.845838 1.00000000 :BAN00016: 16 0.585437 0.845838 1.00000000 :BAN00017: 17 0.787262 1.005355 1.00000000 :BAN00018: 18 0.787262 1.005355 1.00000000 :BAN00019: 19 0.953695 1.040258 0.49825672 :BAN00020: 20 0.953695 1.040258 0.49825672 :BAN00021: 21 1.019486 1.047914 0.00174328 :BAN00022: 22 1.019486 1.047914 0.00174328 :BAN00023: 23 1.053760 1.105802 0.00000000 :BAN00024: 24 1.053760 1.105802 0.00000000 :BAN00025: 25 1.091110 1.136166 0.00000000 :BAN00026: 26 1.091110 1.136166 0.00000000 :BAN00027: 27 1.112069 1.148366 0.00000000 Energy to separate low and high energystates: 0.42137 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.52102 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.89396 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.592012 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2393 6.0348 1.3475 2.8861 0.0000 0.0000 0.0000 0.6857 0.7079 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0375 -2.1173 5.6115 -0.4562 0.1463 -0.1095 0.0625 -0.0772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2018 0.5918 0.4234 0.7026 1.2012 0.7014 2.8235 0.9498 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.918186 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3354 2.5606 0.0198 0.0021 0.0000 0.0000 0.0000 0.0094 0.0139 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3042 -0.1039 0.0807 -0.2662 0.0058 -0.3641 0.0009 -0.4764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0312 0.6948 2.4799 0.6729 0.0140 0.8692 0.0013 0.8719 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = -0.578257514 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.37956891187 = 11.4108404081 sum_i Sigma_oo(i)*n(i)/2= 13.3121832052 *n/2= 13.8113397065 :EORB -0.325729174041 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.793590388 Ry :2S 001: 2S -1588.512220115 Ry :2PP001: 2P* -1531.440254135 Ry :2P 001: 2P -1249.934756875 Ry :3S 001: 3S -399.986604346 Ry :3PP001: 3P* -374.110121655 Ry :3P 001: 3P -309.248065665 Ry :3DD001: 3D* -268.381657579 Ry :3D 001: 3D -255.230893854 Ry :4S 001: 4S -100.932136931 Ry :4PP001: 4P* -89.288049008 Ry :4P 001: 4P -72.375214417 Ry :4DD001: 4D* -53.864703429 Ry :4D 001: 4D -50.756724510 Ry :5S 001: 5S -21.406696457 Ry :5PP001: 5P* -16.891051419 Ry :5P 001: 5P -12.883443014 Ry :4FF001: 4F* -26.434805156 Ry :4F 001: 4F -25.625216906 Ry :5DD001: 5D* -6.286077119 Ry :5D 001: 5D -5.691359899 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.699528983 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3494.961560 0.000000 7230320.824374 7233815.785934 :RTO002: 2 9.212941 0.000000 199.690657 208.903598 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4891041 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.5917781 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9181847 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99907 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4982865 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.5693194 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9323941 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0229189 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0126897 :DIS : CHARGE DISTANCE ( 0.0229189 for atom 1 spin 1) 0.0178043 :BIG check (qbig,qrms,qtot) 0.764D-02 0.131D-01 0.178D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.85546 DISTAN 0.0010877 :CHARG: CLM CHARGE TOTAL 15.63725 DISTAN 0.0051131 :REDuction and DMIX in Broyd: 1.0650 0.2000 :INFO : Dynamic rescale 0.569D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 1.0222 Expected 0.0319 Next 0.0829 All 0.9972 :INFO : Bounds 0.265D-01 0.200D+00 0.121D+01 0.265D-01 :DIRM : MEMORY 8/8 RESCALE 5.689 RED 1.022 PRED 0.032 NEXT 0.083 :INFO : DMIXM and Projections 0.265D-01 0.829D-01 :DIRP : |BROYD|= 0.110D-01 |PRATT|= 0.115D-02 ANGLE= 71.3 DEGREES :DIRB : |BROYD|= 0.164D-01 |PRATT|= 0.610D-02 ANGLE= 57.7 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4975704 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.5698578 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9325718 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56273.125630 ------- UN.scf0 -------- --------- :ITE055: 55. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.83367E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.73581E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9578703E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9578703E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1300725E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1300725E-04 :DEN : DENSITY INTEGRALS = -20824.599794 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.29167 -3.29167 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.51523 -3.29167 -1.22356 v5,v5c,v5x -4.51523 -3.29167 -1.22356 :VZERY:v0,v0c,v0x -0.86108 0.00000 -0.86108 v5,v5c,v5x -0.86108 0.00000 -0.86108 :VZERX:v0,v0c,v0x -0.86108 0.00000 -0.86108 v5,v5c,v5x -0.86108 0.00000 -0.86108 ------- UN.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)= -2.1825 E(BOTTOM)= -2.263 E(TOP)= -2.102 LOCAL ORBITAL :E1_0001: E( 1)= -0.4010 E(BOTTOM)= -0.704 E(TOP)= -0.098 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9150 E(BOTTOM)= 0.915 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6800 E(BOTTOM)= 0.680 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.406 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1869407 -0.3114352 -0.3114352 -0.3114352 -0.1561752 :EIG00006: 0.6970865 0.6970865 0.6970865 0.9568331 1.0365519 :EIG00011: 1.0365519 1.0365519 1.1080611 1.1447625 1.1447625 :EIG00016: 1.1447625 1.2459822 1.2459822 1.2459822 1.2699971 :EIG00021: 1.2699971 1.8974676 2.9414246 2.9414246 2.9414246 :EIG00026: 3.0801802 3.0801802 3.0801802 3.3026383 3.3026383 :EIG00031: 3.3463793 3.4659730 3.4659730 3.4659730 4.2211333 :EIG00036: 4.2211333 4.2211333 4.3652806 4.3652806 4.6127290 :EIG00041: 4.6127290 4.6127290 4.7480592 4.7480592 4.7480592 :EIG00046: 4.8550548 4.9576872 4.9576872 4.9576872 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.892500000000083 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.1869407 -2.1869407 -0.8360702 -0.8360702 -0.1561752 -0.1561752 -0.1497315 -0.1497315 -0.1497314 -0.1497314 0.6828602 0.6828602 0.7037514 0.7037514 0.7037514 0.7037514 0.9529096 0.9529096 1.0250697 1.0250697 1.0250697 1.0250697 1.0538090 1.0538090 1.1080611 1.1080611 1.1383133 1.1383133 1.1408127 1.1408127 1.1408127 1.1408127 1.2453427 1.2453427 1.2453427 1.2453427 1.2650727 1.2650727 1.2721193 1.2721193 1.2721193 1.2721193 1.8981378 1.8981378 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.471359 0.707963 1.00000000 :BAN00013: 13 0.578939 0.764037 1.00000000 :BAN00014: 14 0.578939 0.764037 1.00000000 :BAN00015: 15 0.585430 0.845928 1.00000000 :BAN00016: 16 0.585430 0.845928 1.00000000 :BAN00017: 17 0.787288 1.005828 1.00000000 :BAN00018: 18 0.787288 1.005828 1.00000000 :BAN00019: 19 0.953945 1.040834 0.49833852 :BAN00020: 20 0.953945 1.040834 0.49833852 :BAN00021: 21 1.019984 1.048458 0.00166403 :BAN00022: 22 1.019984 1.048458 0.00166403 :BAN00023: 23 1.053809 1.106439 0.00000000 :BAN00024: 24 1.053809 1.106439 0.00000000 :BAN00025: 25 1.091623 1.136776 0.00000000 :BAN00026: 26 1.091623 1.136776 0.00000000 :BAN00027: 27 1.112575 1.148854 0.00000000 Energy to separate low and high energystates: 0.42136 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.52150 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.89379 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.592037 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2393 6.0346 1.3468 2.8870 0.0000 0.0000 0.0000 0.6856 0.7073 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0375 -2.1168 5.6111 -0.4559 0.1464 -0.1095 0.0625 -0.0771 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2018 0.5918 0.4235 0.7027 1.2004 0.7014 2.8245 0.9505 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.918346 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3354 2.5607 0.0198 0.0021 0.0000 0.0000 0.0000 0.0094 0.0139 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3042 -0.1039 0.0807 -0.2659 0.0058 -0.3636 0.0009 -0.4763 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0312 0.6950 2.4800 0.6730 0.0140 0.8695 0.0013 0.8726 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = -0.566626835 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.36910102325 = 11.4057804363 sum_i Sigma_oo(i)*n(i)/2= 13.2994013147 *n/2= 13.806027128 :EORB -0.32610808238 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.792899658 Ry :2S 001: 2S -1588.511450605 Ry :2PP001: 2P* -1531.439504580 Ry :2P 001: 2P -1249.933988384 Ry :3S 001: 3S -399.985705532 Ry :3PP001: 3P* -374.109232569 Ry :3P 001: 3P -309.247159717 Ry :3DD001: 3D* -268.380772145 Ry :3D 001: 3D -255.230002340 Ry :4S 001: 4S -100.931140946 Ry :4PP001: 4P* -89.287054656 Ry :4P 001: 4P -72.374205079 Ry :4DD001: 4D* -53.863696743 Ry :4D 001: 4D -50.755713487 Ry :5S 001: 5S -21.405645589 Ry :5PP001: 5P* -16.890009048 Ry :5P 001: 5P -12.882427022 Ry :4FF001: 4F* -26.433795060 Ry :4F 001: 4F -25.624204889 Ry :5DD001: 5D* -6.285110846 Ry :5D 001: 5D -5.690408992 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.699386499 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3494.584689 0.000000 7230320.961995 7233815.546684 :RTO002: 2 9.212943 0.000000 199.690495 208.903439 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4889124 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.5918032 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9183449 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99906 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4975704 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.5698578 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9325718 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0216019 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0127067 :DIS : CHARGE DISTANCE ( 0.0216019 for atom 1 spin 1) 0.0171543 :BIG check (qbig,qrms,qtot) 0.720D-02 0.125D-01 0.172D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.85162 DISTAN 0.0010490 :CHARG: CLM CHARGE TOTAL 15.63727 DISTAN 0.0049205 :REDuction and DMIX in Broyd: 1.0663 0.2000 :INFO : Dynamic rescale 0.564D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 0.9634 Expected 0.0829 Next 0.1183 All 0.9624 :INFO : Bounds 0.276D-01 0.200D+00 0.846D+00 0.276D-01 :DIRM : MEMORY 8/8 RESCALE 5.641 RED 0.963 PRED 0.083 NEXT 0.118 :INFO : DMIXM and Projections 0.276D-01 0.118D+00 :DIRP : |BROYD|= 0.124D-01 |PRATT|= 0.115D-02 ANGLE= 77.4 DEGREES :DIRB : |BROYD|= 0.344D-01 |PRATT|= 0.610D-02 ANGLE= 126.1 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4995544 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.5684042 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9320414 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56273.119186 ------- UN.scf0 -------- --------- :ITE056: 56. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.83432E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.73617E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9580532E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9580532E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1297828E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1297828E-04 :DEN : DENSITY INTEGRALS = -20824.331915 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.29427 -3.29427 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.51785 -3.29427 -1.22358 v5,v5c,v5x -4.51785 -3.29427 -1.22358 :VZERY:v0,v0c,v0x -0.86131 0.00000 -0.86131 v5,v5c,v5x -0.86131 0.00000 -0.86131 :VZERX:v0,v0c,v0x -0.86131 0.00000 -0.86131 v5,v5c,v5x -0.86131 0.00000 -0.86131 ------- UN.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)= -2.1835 E(BOTTOM)= -2.264 E(TOP)= -2.103 LOCAL ORBITAL :E1_0001: E( 1)= -0.4020 E(BOTTOM)= -0.704 E(TOP)= -0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9150 E(BOTTOM)= 0.915 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6800 E(BOTTOM)= 0.680 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.406 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1883787 -0.3123921 -0.3123921 -0.3123921 -0.1560691 :EIG00006: 0.6969062 0.6969062 0.6969062 0.9557734 1.0365287 :EIG00011: 1.0365287 1.0365287 1.1082054 1.1429154 1.1429154 :EIG00016: 1.1429154 1.2444262 1.2444262 1.2444262 1.2697724 :EIG00021: 1.2697724 1.8967670 2.9412361 2.9412361 2.9412361 :EIG00026: 3.0800225 3.0800225 3.0800225 3.3027092 3.3027092 :EIG00031: 3.3465352 3.4656927 3.4656927 3.4656927 4.2211394 :EIG00036: 4.2211394 4.2211394 4.3649537 4.3649537 4.6127263 :EIG00041: 4.6127263 4.6127263 4.7482343 4.7482343 4.7482343 :EIG00046: 4.8550044 4.9577281 4.9577281 4.9577281 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.892500000000083 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.1883787 -2.1883787 -0.8373076 -0.8373076 -0.1560691 -0.1560691 -0.1505956 -0.1505956 -0.1505956 -0.1505956 0.6827446 0.6827446 0.7035285 0.7035285 0.7035285 0.7035285 0.9518179 0.9518179 1.0250335 1.0250335 1.0250335 1.0250335 1.0537996 1.0537996 1.1082054 1.1082054 1.1364905 1.1364905 1.1389911 1.1389911 1.1389911 1.1389911 1.2437761 1.2437761 1.2437761 1.2437761 1.2635103 1.2635103 1.2718998 1.2718998 1.2718998 1.2718998 1.8974354 1.8974354 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.471494 0.707876 1.00000000 :BAN00013: 13 0.579043 0.763949 1.00000000 :BAN00014: 14 0.579043 0.763949 1.00000000 :BAN00015: 15 0.585539 0.845751 1.00000000 :BAN00016: 16 0.585539 0.845751 1.00000000 :BAN00017: 17 0.787342 1.004565 1.00000000 :BAN00018: 18 0.787342 1.004565 1.00000000 :BAN00019: 19 0.953337 1.039261 0.49810316 :BAN00020: 20 0.953337 1.039261 0.49810316 :BAN00021: 21 1.018645 1.046985 0.00189684 :BAN00022: 22 1.018645 1.046985 0.00189684 :BAN00023: 23 1.053800 1.104689 0.00000000 :BAN00024: 24 1.053800 1.104689 0.00000000 :BAN00025: 25 1.090235 1.135105 0.00000000 :BAN00026: 26 1.090235 1.135105 0.00000000 :BAN00027: 27 1.111221 1.147544 0.00000000 Energy to separate low and high energystates: 0.42149 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.52021 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.89388 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.593408 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2394 6.0352 1.3472 2.8874 0.0000 0.0000 0.0000 0.6860 0.7072 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0375 -2.1182 5.6121 -0.4567 0.1463 -0.1094 0.0625 -0.0772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2018 0.5918 0.4231 0.7026 1.2009 0.7012 2.8249 0.9494 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.918506 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3354 2.5610 0.0197 0.0021 0.0000 0.0000 0.0000 0.0094 0.0139 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3042 -0.1037 0.0805 -0.2666 0.0058 -0.3646 0.0009 -0.4767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0311 0.6949 2.4804 0.6729 0.0139 0.8687 0.0013 0.8716 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = -0.591179816 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.40723952126 = 11.4277256814 sum_i Sigma_oo(i)*n(i)/2= 13.3475730219 *n/2= 13.8612009536 :EORB -0.327360155971 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.795987988 Ry :2S 001: 2S -1588.514660352 Ry :2PP001: 2P* -1531.442682811 Ry :2P 001: 2P -1249.937196244 Ry :3S 001: 3S -399.989100881 Ry :3PP001: 3P* -374.112615675 Ry :3P 001: 3P -309.250560937 Ry :3DD001: 3D* -268.384150240 Ry :3D 001: 3D -255.233388068 Ry :4S 001: 4S -100.934571184 Ry :4PP001: 4P* -89.290483064 Ry :4P 001: 4P -72.377629272 Ry :4DD001: 4D* -53.867118558 Ry :4D 001: 4D -50.759133703 Ry :5S 001: 5S -21.408849456 Ry :5PP001: 5P* -16.893167837 Ry :5P 001: 5P -12.885451400 Ry :4FF001: 4F* -26.437224222 Ry :4F 001: 4F -25.627632773 Ry :5DD001: 5D* -6.287941290 Ry :5D 001: 5D -5.693180640 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.699808259 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3495.773833 0.000000 7230321.142556 7233816.916389 :RTO002: 2 9.213313 0.000000 199.691113 208.904426 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4873913 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.5931745 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9185042 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99907 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4995544 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.5684042 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9320414 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0286477 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0121071 :DIS : CHARGE DISTANCE ( 0.0286477 for atom 1 spin 1) 0.0203774 :BIG check (qbig,qrms,qtot) 0.955D-02 0.156D-01 0.204D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.85331 DISTAN 0.0010233 :CHARG: CLM CHARGE TOTAL 15.63721 DISTAN 0.0059840 :REDuction and DMIX in Broyd: 1.0601 0.2000 :INFO : Dynamic rescale 0.567D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 1.1024 Expected 0.1183 Next 0.0799 All 1.2084 :INFO : Bounds 0.228D-01 0.200D+00 0.125D+01 0.228D-01 :DIRM : MEMORY 8/8 RESCALE 5.667 RED 1.102 PRED 0.118 NEXT 0.080 :INFO : DMIXM and Projections 0.228D-01 0.799D-01 :DIRP : |BROYD|= 0.251D-01 |PRATT|= 0.929D-03 ANGLE= 74.7 DEGREES :DIRB : |BROYD|= 0.337D-01 |PRATT|= 0.610D-02 ANGLE= 55.4 DEGREES MSEC1 MIXING SCHEME WITH 0.023 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4982610 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.5701425 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9315965 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56273.133124 ------- UN.scf0 -------- --------- :ITE057: 57. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.83369E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.73532E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9582062E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9582062E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1308026E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1308026E-04 :DEN : DENSITY INTEGRALS = -20824.439765 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.29197 -3.29197 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.51501 -3.29197 -1.22304 v5,v5c,v5x -4.51501 -3.29197 -1.22304 :VZERY:v0,v0c,v0x -0.86105 0.00000 -0.86105 v5,v5c,v5x -0.86105 0.00000 -0.86105 :VZERX:v0,v0c,v0x -0.86105 0.00000 -0.86105 v5,v5c,v5x -0.86105 0.00000 -0.86105 ------- UN.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)= -2.1830 E(BOTTOM)= -2.264 E(TOP)= -2.102 LOCAL ORBITAL :E1_0001: E( 1)= -0.4020 E(BOTTOM)= -0.704 E(TOP)= -0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9150 E(BOTTOM)= 0.915 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6800 E(BOTTOM)= 0.680 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.406 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1877571 -0.3120455 -0.3120455 -0.3120455 -0.1568328 :EIG00006: 0.6964007 0.6964007 0.6964007 0.9561691 1.0363204 :EIG00011: 1.0363204 1.0363204 1.1077367 1.1437316 1.1437316 :EIG00016: 1.1437316 1.2448815 1.2448815 1.2448815 1.2696373 :EIG00021: 1.2696373 1.8968929 2.9408517 2.9408517 2.9408517 :EIG00026: 3.0797735 3.0797735 3.0797735 3.3024164 3.3024164 :EIG00031: 3.3460790 3.4654704 3.4654704 3.4654704 4.2207514 :EIG00036: 4.2207514 4.2207514 4.3645790 4.3645790 4.6124471 :EIG00041: 4.6124471 4.6124471 4.7477218 4.7477218 4.7477218 :EIG00046: 4.8546247 4.9574641 4.9574641 4.9574641 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.892500000000083 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.1877571 -2.1877571 -0.8368041 -0.8368041 -0.1568328 -0.1568328 -0.1503086 -0.1503086 -0.1503086 -0.1503086 0.6821804 0.6821804 0.7030624 0.7030624 0.7030624 0.7030624 0.9522304 0.9522304 1.0248332 1.0248332 1.0248332 1.0248332 1.0535822 1.0535822 1.1077367 1.1077367 1.1372931 1.1372931 1.1397699 1.1397699 1.1397699 1.1397699 1.2442503 1.2442503 1.2442503 1.2442503 1.2639888 1.2639888 1.2717618 1.2717618 1.2717618 1.2717618 1.8975625 1.8975625 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.470949 0.707295 1.00000000 :BAN00013: 13 0.578391 0.763564 1.00000000 :BAN00014: 14 0.578391 0.763564 1.00000000 :BAN00015: 15 0.584875 0.845231 1.00000000 :BAN00016: 16 0.584875 0.845231 1.00000000 :BAN00017: 17 0.787096 1.005045 1.00000000 :BAN00018: 18 0.787096 1.005045 1.00000000 :BAN00019: 19 0.953449 1.039902 0.49824636 :BAN00020: 20 0.953449 1.039902 0.49824636 :BAN00021: 21 1.019176 1.047590 0.00175364 :BAN00022: 22 1.019176 1.047590 0.00175364 :BAN00023: 23 1.053582 1.105437 0.00000000 :BAN00024: 24 1.053582 1.105437 0.00000000 :BAN00025: 25 1.090761 1.135805 0.00000000 :BAN00026: 26 1.090761 1.135805 0.00000000 :BAN00027: 27 1.111766 1.148044 0.00000000 Energy to separate low and high energystates: 0.42095 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.52071 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.89366 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.590040 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2392 6.0349 1.3463 2.8854 0.0000 0.0000 0.0000 0.6856 0.7068 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0375 -2.1176 5.6114 -0.4565 0.1463 -0.1101 0.0625 -0.0779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2017 0.5913 0.4235 0.7021 1.2000 0.7009 2.8228 0.9500 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.921311 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3356 2.5635 0.0197 0.0021 0.0000 0.0000 0.0000 0.0094 0.0139 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3045 -0.1046 0.0807 -0.2665 0.0058 -0.3643 0.0009 -0.4766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0311 0.6945 2.4828 0.6724 0.0140 0.8689 0.0013 0.8722 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = -0.591761974 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.39445678658 = 11.421168026 sum_i Sigma_oo(i)*n(i)/2= 13.3312205267 *n/2= 13.8689926995 :EORB -0.328872352537 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.794526363 Ry :2S 001: 2S -1588.513093636 Ry :2PP001: 2P* -1531.441141736 Ry :2P 001: 2P -1249.935631773 Ry :3S 001: 3S -399.987475786 Ry :3PP001: 3P* -374.110988175 Ry :3P 001: 3P -309.248949047 Ry :3DD001: 3D* -268.382520122 Ry :3D 001: 3D -255.231759430 Ry :4S 001: 4S -100.933197592 Ry :4PP001: 4P* -89.289106814 Ry :4P 001: 4P -72.376285567 Ry :4DD001: 4D* -53.865765826 Ry :4D 001: 4D -50.757788495 Ry :5S 001: 5S -21.407532961 Ry :5PP001: 5P* -16.891858031 Ry :5P 001: 5P -12.884164470 Ry :4FF001: 4F* -26.435843443 Ry :4F 001: 4F -25.626256599 Ry :5DD001: 5D* -6.286711772 Ry :5D 001: 5D -5.691969437 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.701070457 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3495.103669 0.000000 7230321.031832 7233816.135501 :RTO002: 2 9.215989 0.000000 199.691356 208.907345 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4879515 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.5898060 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9213099 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99907 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4982610 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.5701425 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9315965 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0233458 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0092234 :DIS : CHARGE DISTANCE ( 0.0233458 for atom 1 spin 1) 0.0162846 :BIG check (qbig,qrms,qtot) 0.778D-02 0.126D-01 0.163D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.85331 DISTAN 0.0008873 :CHARG: CLM CHARGE TOTAL 15.63724 DISTAN 0.0048132 :REDuction and DMIX in Broyd: 1.0680 0.2000 :INFO : Dynamic rescale 0.567D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.8363 Expected 0.0799 Next 0.1726 All 0.8059 :INFO : Bounds 0.283D-01 0.200D+00 0.580D+00 0.283D-01 :DIRM : MEMORY 8/8 RESCALE 5.669 RED 0.836 PRED 0.080 NEXT 0.173 :INFO : DMIXM and Projections 0.283D-01 0.173D+00 :DIRP : |BROYD|= 0.196D-01 |PRATT|= 0.100D-02 ANGLE= 46.2 DEGREES :DIRB : |BROYD|= 0.474D-01 |PRATT|= 0.610D-02 ANGLE= 29.8 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4969430 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.5741432 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9289138 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56273.134714 ------- UN.scf0 -------- --------- :ITE058: 58. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.83362E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.73397E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9574593E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9574593E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1309829E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1309829E-04 :DEN : DENSITY INTEGRALS = -20824.769381 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.29330 -3.29330 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.51655 -3.29330 -1.22324 v5,v5c,v5x -4.51655 -3.29330 -1.22324 :VZERY:v0,v0c,v0x -0.86112 0.00000 -0.86112 v5,v5c,v5x -0.86112 0.00000 -0.86112 :VZERX:v0,v0c,v0x -0.86112 0.00000 -0.86112 v5,v5c,v5x -0.86112 0.00000 -0.86112 ------- UN.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)= -2.1805 E(BOTTOM)= -2.261 E(TOP)= -2.100 LOCAL ORBITAL :E1_0001: E( 1)= -0.4000 E(BOTTOM)= -0.702 E(TOP)= -0.098 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9150 E(BOTTOM)= 0.915 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6800 E(BOTTOM)= 0.680 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.408 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1850781 -0.3099995 -0.3099995 -0.3099995 -0.1582067 :EIG00006: 0.6957762 0.6957762 0.6957762 0.9584794 1.0371683 :EIG00011: 1.0371683 1.0371683 1.1076943 1.1469080 1.1469080 :EIG00016: 1.1469080 1.2468460 1.2468460 1.2468460 1.2705302 :EIG00021: 1.2705302 1.8988413 2.9412014 2.9412014 2.9412014 :EIG00026: 3.0805127 3.0805127 3.0805127 3.3031005 3.3031005 :EIG00031: 3.3461626 3.4660059 3.4660059 3.4660059 4.2212510 :EIG00036: 4.2212510 4.2212510 4.3648281 4.3648281 4.6132209 :EIG00041: 4.6132209 4.6132209 4.7476803 4.7476803 4.7476803 :EIG00046: 4.8549576 4.9585185 4.9585185 4.9585185 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.890000000000083 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.1850781 -2.1850781 -0.8344086 -0.8344086 -0.1582067 -0.1582067 -0.1484072 -0.1484072 -0.1484072 -0.1484072 0.6813815 0.6813815 0.7025566 0.7025566 0.7025566 0.7025566 0.9545781 0.9545781 1.0257004 1.0257004 1.0257004 1.0257004 1.0544064 1.0544064 1.1076943 1.1076943 1.1404426 1.1404426 1.1428219 1.1428219 1.1428219 1.1428219 1.2462831 1.2462831 1.2462831 1.2462831 1.2660306 1.2660306 1.2726489 1.2726489 1.2726489 1.2726489 1.8995127 1.8995127 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.470547 0.706467 1.00000000 :BAN00013: 13 0.577471 0.763555 1.00000000 :BAN00014: 14 0.577471 0.763555 1.00000000 :BAN00015: 15 0.583911 0.844548 1.00000000 :BAN00016: 16 0.583911 0.844548 1.00000000 :BAN00017: 17 0.787892 1.007437 1.00000000 :BAN00018: 18 0.787892 1.007437 1.00000000 :BAN00019: 19 0.954987 1.042609 0.49858691 :BAN00020: 20 0.954987 1.042609 0.49858691 :BAN00021: 21 1.021687 1.050287 0.00141309 :BAN00022: 22 1.021687 1.050287 0.00141309 :BAN00023: 23 1.054406 1.108415 0.00000000 :BAN00024: 24 1.054406 1.108415 0.00000000 :BAN00025: 25 1.093164 1.138682 0.00000000 :BAN00026: 26 1.093164 1.138682 0.00000000 :BAN00027: 27 1.114370 1.150454 0.00000000 Energy to separate low and high energystates: 0.42055 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.52312 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.89377 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.581668 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2386 6.0335 1.3413 2.8837 0.0000 0.0000 0.0000 0.6833 0.7042 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0373 -2.1151 5.6095 -0.4546 0.1460 -0.1113 0.0624 -0.0791 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2013 0.5907 0.4239 0.7017 1.1953 0.7009 2.8213 0.9510 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.929863 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3366 2.5709 0.0198 0.0021 0.0000 0.0000 0.0000 0.0094 0.0140 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3056 -0.1061 0.0813 -0.2650 0.0058 -0.3627 0.0009 -0.4748 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0311 0.6938 2.4896 0.6717 0.0140 0.8705 0.0013 0.8736 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = -0.560371610 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.31726734158 = 11.3779884581 sum_i Sigma_oo(i)*n(i)/2= 13.2354678937 *n/2= 13.740212925 :EORB -0.325080532926 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.791390578 Ry :2S 001: 2S -1588.509710467 Ry :2PP001: 2P* -1531.437820779 Ry :2P 001: 2P -1249.932250856 Ry :3S 001: 3S -399.983613260 Ry :3PP001: 3P* -374.107166592 Ry :3P 001: 3P -309.245049304 Ry :3DD001: 3D* -268.378715441 Ry :3D 001: 3D -255.227929432 Ry :4S 001: 4S -100.928815194 Ry :4PP001: 4P* -89.284732500 Ry :4P 001: 4P -72.371844338 Ry :4DD001: 4D* -53.861339823 Ry :4D 001: 4D -50.753344410 Ry :5S 001: 5S -21.403010606 Ry :5PP001: 5P* -16.887372385 Ry :5P 001: 5P -12.879789103 Ry :4FF001: 4F* -26.431420031 Ry :4F 001: 4F -25.621824276 Ry :5DD001: 5D* -6.282520377 Ry :5D 001: 5D -5.687834310 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.705337754 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3493.357715 0.000000 7230321.544542 7233814.902257 :RTO002: 2 9.227438 0.000000 199.693221 208.920659 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4877718 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.5814338 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9298611 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99907 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4969430 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.5741432 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9289138 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0142689 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017460 :DIS : CHARGE DISTANCE ( 0.0142689 for atom 1 spin 1) 0.0080074 :BIG check (qbig,qrms,qtot) 0.476D-02 0.719D-02 0.801D-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 7.84931 DISTAN 0.0005527 :CHARG: CLM CHARGE TOTAL 15.63726 DISTAN 0.0026612 :REDuction and DMIX in Broyd: 1.0841 0.2000 :INFO : Dynamic rescale 0.566D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.5889 Expected 0.1726 Next 0.2706 All 0.5549 :INFO : Bounds 0.510D-01 0.200D+00 0.370D+00 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 5.657 RED 0.589 PRED 0.173 NEXT 0.271 :INFO : DMIXM and Projections 0.510D-01 0.271D+00 :DIRP : |BROYD|= 0.794D-02 |PRATT|= 0.112D-02 ANGLE= 66.9 DEGREES :DIRB : |BROYD|= 0.192D-01 |PRATT|= 0.610D-02 ANGLE= 37.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4957704 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.5744252 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9298044 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56273.116574 ------- UN.scf0 -------- --------- :ITE059: 59. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.83318E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.73396E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9576148E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9576148E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1312855E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1312855E-04 :DEN : DENSITY INTEGRALS = -20824.886684 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.29135 -3.29135 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.51460 -3.29135 -1.22324 v5,v5c,v5x -4.51460 -3.29135 -1.22324 :VZERY:v0,v0c,v0x -0.86097 0.00000 -0.86097 v5,v5c,v5x -0.86097 0.00000 -0.86097 :VZERX:v0,v0c,v0x -0.86097 0.00000 -0.86097 v5,v5c,v5x -0.86097 0.00000 -0.86097 ------- UN.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)= -2.1800 E(BOTTOM)= -2.261 E(TOP)= -2.099 LOCAL ORBITAL :E1_0001: E( 1)= -0.3990 E(BOTTOM)= -0.702 E(TOP)= -0.096 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9150 E(BOTTOM)= 0.915 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6800 E(BOTTOM)= 0.680 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.408 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1845954 -0.3097298 -0.3097298 -0.3097298 -0.1580113 :EIG00006: 0.6960226 0.6960226 0.6960226 0.9587753 1.0370242 :EIG00011: 1.0370242 1.0370242 1.1076105 1.1475818 1.1475818 :EIG00016: 1.1475818 1.2475476 1.2475476 1.2475476 1.2705098 :EIG00021: 1.2705098 1.8989644 2.9412715 2.9412715 2.9412715 :EIG00026: 3.0804801 3.0804801 3.0804801 3.3029213 3.3029213 :EIG00031: 3.3460383 3.4660797 3.4660797 3.4660797 4.2211489 :EIG00036: 4.2211489 4.2211489 4.3650040 4.3650040 4.6130700 :EIG00041: 4.6130700 4.6130700 4.7475700 4.7475700 4.7475700 :EIG00046: 4.8549252 4.9582915 4.9582915 4.9582915 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.890000000000083 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.1845954 -2.1845954 -0.8340115 -0.8340115 -0.1580113 -0.1580113 -0.1481747 -0.1481747 -0.1481747 -0.1481747 0.6816167 0.6816167 0.7028096 0.7028096 0.7028096 0.7028096 0.9548888 0.9548888 1.0255615 1.0255615 1.0255615 1.0255615 1.0542573 1.0542573 1.1076105 1.1076105 1.1411048 1.1411048 1.1435017 1.1435017 1.1435017 1.1435017 1.2469795 1.2469795 1.2469795 1.2469795 1.2667211 1.2667211 1.2726261 1.2726261 1.2726261 1.2726261 1.8996367 1.8996367 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.470535 0.706691 1.00000000 :BAN00013: 13 0.577578 0.763631 1.00000000 :BAN00014: 14 0.577578 0.763631 1.00000000 :BAN00015: 15 0.584023 0.844810 1.00000000 :BAN00016: 16 0.584023 0.844810 1.00000000 :BAN00017: 17 0.787704 1.007850 1.00000000 :BAN00018: 18 0.787704 1.007850 1.00000000 :BAN00019: 19 0.955109 1.043175 0.49868015 :BAN00020: 20 0.955109 1.043175 0.49868015 :BAN00021: 21 1.022133 1.050791 0.00131985 :BAN00022: 22 1.022133 1.050791 0.00131985 :BAN00023: 23 1.054257 1.109053 0.00000000 :BAN00024: 24 1.054257 1.109053 0.00000000 :BAN00025: 25 1.093660 1.139288 0.00000000 :BAN00026: 26 1.093660 1.139288 0.00000000 :BAN00027: 27 1.114814 1.150897 0.00000000 Energy to separate low and high energystates: 0.42054 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.52354 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.89390 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.581788 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2387 6.0335 1.3424 2.8827 0.0000 0.0000 0.0000 0.6836 0.7050 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0373 -2.1146 5.6092 -0.4544 0.1461 -0.1111 0.0624 -0.0788 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2014 0.5909 0.4243 0.7018 1.1963 0.7010 2.8202 0.9518 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.928545 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3365 2.5698 0.0198 0.0021 0.0000 0.0000 0.0000 0.0095 0.0140 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3054 -0.1059 0.0814 -0.2648 0.0058 -0.3623 0.0009 -0.4748 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0311 0.6941 2.4884 0.6719 0.0140 0.8708 0.0013 0.8741 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = -0.548409545 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.31303211095 = 11.3755379993 sum_i Sigma_oo(i)*n(i)/2= 13.2308734382 *n/2= 13.6827588504 :EORB -0.321169019698 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.790051982 Ry :2S 001: 2S -1588.508322148 Ry :2PP001: 2P* -1531.436446108 Ry :2P 001: 2P -1249.930863599 Ry :3S 001: 3S -399.982141077 Ry :3PP001: 3P* -374.105700394 Ry :3P 001: 3P -309.243573699 Ry :3DD001: 3D* -268.377251779 Ry :3D 001: 3D -255.226462094 Ry :4S 001: 4S -100.927315943 Ry :4PP001: 4P* -89.283234359 Ry :4P 001: 4P -72.370348599 Ry :4DD001: 4D* -53.859845845 Ry :4D 001: 4D -50.751851516 Ry :5S 001: 5S -21.401651725 Ry :5PP001: 5P* -16.886038329 Ry :5P 001: 5P -12.878528388 Ry :4FF001: 4F* -26.429924762 Ry :4F 001: 4F -25.620329703 Ry :5DD001: 5D* -6.281360408 Ry :5D 001: 5D -5.686704677 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.704124424 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3492.942349 0.000000 7230321.421237 7233814.363585 :RTO002: 2 9.225106 0.000000 199.692226 208.917332 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4889641 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.5815531 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9285434 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99906 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4957704 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.5744252 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9298044 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0104234 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014945 :DIS : CHARGE DISTANCE ( 0.0104234 for atom 1 spin 1) 0.0059589 :BIG check (qbig,qrms,qtot) 0.347D-02 0.526D-02 0.596D-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 7.85038 DISTAN 0.0004798 :CHARG: CLM CHARGE TOTAL 15.63730 DISTAN 0.0020004 :REDuction and DMIX in Broyd: 1.0882 0.2000 :INFO : Dynamic rescale 0.560D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.8120 Expected 0.2706 Next 0.3247 All 0.7558 :INFO : Bounds 0.675D-01 0.200D+00 0.308D+00 0.675D-01 :DIRM : MEMORY 8/8 RESCALE 5.597 RED 0.812 PRED 0.271 NEXT 0.325 :INFO : DMIXM and Projections 0.675D-01 0.325D+00 :DIRP : |BROYD|= 0.936D-02 |PRATT|= 0.127D-02 ANGLE= 48.5 DEGREES :DIRB : |BROYD|= 0.136D-01 |PRATT|= 0.610D-02 ANGLE= 50.8 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4949780 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.5750324 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9299897 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56273.105701 ------- UN.scf0 -------- --------- :ITE060: 60. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.83287E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.73371E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9579937E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9579937E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1318720E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1318720E-04 :DEN : DENSITY INTEGRALS = -20824.937934 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.29042 -3.29042 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.51369 -3.29042 -1.22327 v5,v5c,v5x -4.51369 -3.29042 -1.22327 :VZERY:v0,v0c,v0x -0.86089 0.00000 -0.86089 v5,v5c,v5x -0.86089 0.00000 -0.86089 :VZERX:v0,v0c,v0x -0.86089 0.00000 -0.86089 v5,v5c,v5x -0.86089 0.00000 -0.86089 ------- UN.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)= -2.1800 E(BOTTOM)= -2.261 E(TOP)= -2.099 LOCAL ORBITAL :E1_0001: E( 1)= -0.3990 E(BOTTOM)= -0.702 E(TOP)= -0.096 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9150 E(BOTTOM)= 0.915 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6800 E(BOTTOM)= 0.680 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.408 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1843146 -0.3095782 -0.3095782 -0.3095782 -0.1581264 :EIG00006: 0.6959791 0.6959791 0.6959791 0.9589629 1.0369299 :EIG00011: 1.0369299 1.0369299 1.1074864 1.1479690 1.1479690 :EIG00016: 1.1479690 1.2478506 1.2478506 1.2478506 1.2704537 :EIG00021: 1.2704537 1.8990384 2.9412065 2.9412065 2.9412065 :EIG00026: 3.0804036 3.0804036 3.0804036 3.3027929 3.3027929 :EIG00031: 3.3458907 3.4660589 3.4660589 3.4660589 4.2210136 :EIG00036: 4.2210136 4.2210136 4.3649532 4.3649532 4.6129411 :EIG00041: 4.6129411 4.6129411 4.7474151 4.7474151 4.7474151 :EIG00046: 4.8548291 4.9581612 4.9581612 4.9581612 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.890000000000083 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.1843146 -2.1843146 -0.8337888 -0.8337888 -0.1581264 -0.1581264 -0.1480479 -0.1480479 -0.1480479 -0.1480479 0.6815557 0.6815557 0.7027772 0.7027772 0.7027772 0.7027772 0.9550844 0.9550844 1.0254704 1.0254704 1.0254704 1.0254704 1.0541593 1.0541593 1.1074864 1.1074864 1.1414858 1.1414858 1.1438814 1.1438814 1.1438814 1.1438814 1.2472865 1.2472865 1.2472865 1.2472865 1.2670256 1.2670256 1.2725687 1.2725687 1.2725687 1.2725687 1.8997111 1.8997111 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.470405 0.706627 1.00000000 :BAN00013: 13 0.577456 0.763565 1.00000000 :BAN00014: 14 0.577456 0.763565 1.00000000 :BAN00015: 15 0.583900 0.844776 1.00000000 :BAN00016: 16 0.583900 0.844776 1.00000000 :BAN00017: 17 0.787591 1.008076 1.00000000 :BAN00018: 18 0.787591 1.008076 1.00000000 :BAN00019: 19 0.955163 1.043477 0.49874558 :BAN00020: 20 0.955163 1.043477 0.49874558 :BAN00021: 21 1.022384 1.051078 0.00125442 :BAN00022: 22 1.022384 1.051078 0.00125442 :BAN00023: 23 1.054159 1.109403 0.00000000 :BAN00024: 24 1.054159 1.109403 0.00000000 :BAN00025: 25 1.093914 1.139625 0.00000000 :BAN00026: 26 1.093914 1.139625 0.00000000 :BAN00027: 27 1.115077 1.151135 0.00000000 Energy to separate low and high energystates: 0.42041 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.52377 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.89414 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.580471 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2387 6.0334 1.3434 2.8804 0.0000 0.0000 0.0000 0.6835 0.7061 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0373 -2.1143 5.6090 -0.4542 0.1462 -0.1112 0.0624 -0.0789 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2014 0.5907 0.4244 0.7018 1.1972 0.7011 2.8180 0.9517 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.928375 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3365 2.5696 0.0199 0.0021 0.0000 0.0000 0.0000 0.0095 0.0140 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3053 -0.1060 0.0814 -0.2647 0.0058 -0.3622 0.0009 -0.4747 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0311 0.6938 2.4881 0.6718 0.0141 0.8709 0.0013 0.8740 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = -0.547757358 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.30191094386 = 11.368021746 sum_i Sigma_oo(i)*n(i)/2= 13.2172388267 *n/2= 13.7362641434 :EORB -0.325918977321 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.789640880 Ry :2S 001: 2S -1588.507851924 Ry :2PP001: 2P* -1531.435991814 Ry :2P 001: 2P -1249.930394582 Ry :3S 001: 3S -399.981556200 Ry :3PP001: 3P* -374.105125527 Ry :3P 001: 3P -309.242980219 Ry :3DD001: 3D* -268.376680859 Ry :3D 001: 3D -255.225885138 Ry :4S 001: 4S -100.926614438 Ry :4PP001: 4P* -89.282534856 Ry :4P 001: 4P -72.369636348 Ry :4DD001: 4D* -53.859136936 Ry :4D 001: 4D -50.751139208 Ry :5S 001: 5S -21.400940889 Ry :5PP001: 5P* -16.885337709 Ry :5P 001: 5P -12.877857663 Ry :4FF001: 4F* -26.429216024 Ry :4F 001: 4F -25.619619224 Ry :5DD001: 5D* -6.280735747 Ry :5D 001: 5D -5.686093922 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.703832062 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3492.603790 0.000000 7230321.515775 7233814.119564 :RTO002: 2 9.224653 0.000000 199.691522 208.916175 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4904503 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.5802357 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9283734 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99906 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4949780 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.5750324 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9299897 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0065783 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015361 :DIS : CHARGE DISTANCE ( 0.0065783 for atom 1 spin 1) 0.0040572 :BIG check (qbig,qrms,qtot) 0.219D-02 0.338D-02 0.406D-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 7.85359 DISTAN 0.0003735 :CHARG: CLM CHARGE TOTAL 15.63733 DISTAN 0.0013495 :REDuction and DMIX in Broyd: 1.0919 0.2000 :INFO : Dynamic rescale 0.546D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.7284 Expected 0.3247 Next 0.3866 All 0.6792 :INFO : Bounds 0.994D-01 0.200D+00 0.259D+00 0.994D-01 :DIRM : MEMORY 8/8 RESCALE 5.464 RED 0.728 PRED 0.325 NEXT 0.387 :INFO : DMIXM and Projections 0.994D-01 0.387D+00 :DIRP : |BROYD|= 0.110D-01 |PRATT|= 0.142D-02 ANGLE= 68.6 DEGREES :DIRB : |BROYD|= 0.169D-01 |PRATT|= 0.609D-02 ANGLE= 65.2 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4944819 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.5760765 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9294415 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56273.111112 ------- UN.scf0 -------- --------- :ITE061: 61. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.83267E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.73315E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9583098E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9583098E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1327452E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1327452E-04 :DEN : DENSITY INTEGRALS = -20824.940105 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.29021 -3.29021 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.51347 -3.29021 -1.22326 v5,v5c,v5x -4.51347 -3.29021 -1.22326 :VZERY:v0,v0c,v0x -0.86087 0.00000 -0.86087 v5,v5c,v5x -0.86087 0.00000 -0.86087 :VZERX:v0,v0c,v0x -0.86087 0.00000 -0.86087 v5,v5c,v5x -0.86087 0.00000 -0.86087 ------- UN.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)= -2.1800 E(BOTTOM)= -2.261 E(TOP)= -2.099 LOCAL ORBITAL :E1_0001: E( 1)= -0.3990 E(BOTTOM)= -0.702 E(TOP)= -0.096 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9150 E(BOTTOM)= 0.915 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6800 E(BOTTOM)= 0.680 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.410 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 634LOs: 25 RKM= 8.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.1842272 -0.3095474 -0.3095474 -0.3095474 -0.1586245 :EIG00006: 0.6955881 0.6955881 0.6955881 0.9590364 1.0368528 :EIG00011: 1.0368528 1.0368528 1.1072687 1.1480809 1.1480809 :EIG00016: 1.1480809 1.2477487 1.2477487 1.2477487 1.2703357 :EIG00021: 1.2703357 1.8990377 2.9409528 2.9409528 2.9409528 :EIG00026: 3.0802482 3.0802482 3.0802482 3.3026757 3.3026757 :EIG00031: 3.3456701 3.4658725 3.4658725 3.4658725 4.2207999 :EIG00036: 4.2207999 4.2207999 4.3646264 4.3646264 4.6127989 :EIG00041: 4.6127989 4.6127989 4.7471617 4.7471617 4.7471617 :EIG00046: 4.8546132 4.9580878 4.9580878 4.9580878 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -0.890000000000083 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.1842272 -2.1842272 -0.8337212 -0.8337212 -0.1586245 -0.1586245 -0.1480347 -0.1480347 -0.1480347 -0.1480347 0.6811385 0.6811385 0.7024040 0.7024040 0.7024040 0.7024040 0.9551599 0.9551599 1.0253949 1.0253949 1.0253949 1.0253949 1.0540793 1.0540793 1.1072687 1.1072687 1.1415959 1.1415959 1.1439700 1.1439700 1.1439700 1.1439700 1.2471986 1.2471986 1.2471986 1.2471986 1.2669396 1.2669396 1.2724505 1.2724505 1.2724505 1.2724505 1.8997108 1.8997108 ******************************************************** ------- UN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.470102 0.706214 1.00000000 :BAN00013: 13 0.577043 0.763312 1.00000000 :BAN00014: 14 0.577043 0.763312 1.00000000 :BAN00015: 15 0.583479 0.844386 1.00000000 :BAN00016: 16 0.583479 0.844386 1.00000000 :BAN00017: 17 0.787516 1.008114 1.00000000 :BAN00018: 18 0.787516 1.008114 1.00000000 :BAN00019: 19 0.955131 1.043521 0.49878537 :BAN00020: 20 0.955131 1.043521 0.49878537 :BAN00021: 21 1.022440 1.051150 0.00121463 :BAN00022: 22 1.022440 1.051150 0.00121463 :BAN00023: 23 1.054079 1.109476 0.00000000 :BAN00024: 24 1.054079 1.109476 0.00000000 :BAN00025: 25 1.093930 1.139699 0.00000000 :BAN00026: 26 1.093930 1.139699 0.00000000 :BAN00027: 27 1.115160 1.151170 0.00000000 Energy to separate low and high energystates: 0.42010 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.52381 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY = 0.89422 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.577995 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2386 6.0333 1.3431 2.8783 0.0000 0.0000 0.0000 0.6834 0.7060 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0373 -2.1143 5.6088 -0.4542 0.1461 -0.1116 0.0624 -0.0794 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2014 0.5904 0.4246 0.7014 1.1970 0.7008 2.8159 0.9519 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.930819 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3367 2.5718 0.0199 0.0021 0.0000 0.0000 0.0000 0.0095 0.0140 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3055 -0.1066 0.0815 -0.2647 0.0058 -0.3622 0.0009 -0.4747 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0311 0.6935 2.4903 0.6715 0.0141 0.8707 0.0013 0.8739 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.000000 :SUM : SUM OF EIGENVALUES = -0.552952378 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 9.30404879362 = 11.3700427787 sum_i Sigma_oo(i)*n(i)/2= 13.2197182261 *n/2= 13.705387392 :EORB -0.323492448676 ------- UN.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8511.789572262 Ry :2S 001: 2S -1588.507742291 Ry :2PP001: 2P* -1531.435892335 Ry :2P 001: 2P -1249.930286125 Ry :3S 001: 3S -399.981422477 Ry :3PP001: 3P* -374.104991697 Ry :3P 001: 3P -309.242850692 Ry :3DD001: 3D* -268.376546128 Ry :3D 001: 3D -255.225750657 Ry :4S 001: 4S -100.926565852 Ry :4PP001: 4P* -89.282485326 Ry :4P 001: 4P -72.369598548 Ry :4DD001: 4D* -53.859095191 Ry :4D 001: 4D -50.751099927 Ry :5S 001: 5S -21.400863919 Ry :5PP001: 5P* -16.885255120 Ry :5P 001: 5P -12.877759012 Ry :4FF001: 4F* -26.429162356 Ry :4F 001: 4F -25.619566936 Ry :5DD001: 5D* -6.280625860 Ry :5D 001: 5D -5.685980992 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.704651233 Ry ------- UN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3492.467924 0.000000 7230321.546547 7233814.014471 :RTO002: 2 9.226911 0.000000 199.691326 208.918237 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4904813 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.5777598 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9308178 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99906 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4944819 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.5760765 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9294415 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0050892 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013162 :DIS : CHARGE DISTANCE ( 0.0050892 for atom 1 spin 1) 0.0032027 :BIG check (qbig,qrms,qtot) 0.170D-02 0.263D-02 0.320D-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 7.85641 DISTAN 0.0003931 :CHARG: CLM CHARGE TOTAL 15.63736 DISTAN 0.0010206 :REDuction and DMIX in Broyd: 1.0936 0.2000 :INFO : Dynamic rescale 0.520D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.9164 Expected 0.3866 Next 0.5188 All 0.7737 :INFO : Bounds 0.128D+00 0.200D+00 0.193D+00 0.128D+00 :DIRM : MEMORY 8/8 RESCALE 5.202 RED 0.916 PRED 0.387 NEXT 0.519 :INFO : DMIXM and Projections 0.128D+00 0.519D+00 :DIRP : |BROYD|= 0.406D-02 |PRATT|= 0.184D-02 ANGLE= 82.5 DEGREES :DIRB : |BROYD|= 0.123D-01 |PRATT|= 0.608D-02 ANGLE= 33.5 DEGREES MSEC1 MIXING SCHEME WITH 0.128 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4935822 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.5768125 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9296053 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56273.110980