------- UC.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61428E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97671E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1027780E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1027780E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1153754E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1153754E-02 :DEN : DENSITY INTEGRALS = -20811.935070 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.18777 -4.18777 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.59900 -4.18777 -1.41123 v5,v5c,v5x -5.59900 -4.18777 -1.41123 :VZERY:v0,v0c,v0x -0.90773 0.00000 -0.90773 v5,v5c,v5x -0.90773 0.00000 -0.90773 :VZERX:v0,v0c,v0x -0.90773 0.00000 -0.90773 v5,v5c,v5x -0.90773 0.00000 -0.90773 ------- UC.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)= -2.1175 E(BOTTOM)= -2.499 E(TOP)= -1.736 LOCAL ORBITAL :E1_0001: E( 1)= -0.1850 E(BOTTOM)= -1.004 E(TOP)= 0.634 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8400 E(BOTTOM)= 0.840 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3840 E(BOTTOM)= -0.384 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0841551 -0.2072791 -0.2072791 -0.2072791 0.2265601 :EIG00006: 0.9103101 0.9103101 0.9103101 1.0699166 1.1578670 :EIG00011: 1.1578670 1.1578670 1.2308352 1.2308352 1.2308352 :EIG00016: 1.3683480 1.3683480 1.4097007 1.4097007 1.4097007 :EIG00021: 1.4224806 1.9524211 3.0312801 3.0312801 3.0312801 :EIG00026: 3.0696987 3.0696987 3.0696987 3.2977431 3.2977431 :EIG00031: 3.5042320 3.7311700 3.7311700 3.7311700 3.9718710 :EIG00036: 3.9718710 3.9718710 4.1027429 4.1027429 4.4657006 :EIG00041: 4.4657006 4.4657006 4.6050161 4.6050161 4.6050161 :EIG00046: 4.7502273 4.7502273 4.7502273 4.8661272 5.0856825 :EIG00051: 5.0856825 5.1361091 5.1361091 5.1361091 5.3116081 :EIG00056: 5.3116081 5.3116081 5.3192352 5.3414800 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0841551 -2.0841551 -0.6032836 -0.6032836 -0.0344947 -0.0344947 -0.0344947 -0.0344947 0.2265601 0.2265601 0.9061847 0.9061847 0.9125915 0.9125915 0.9125915 0.9125915 1.0649900 1.0649900 1.1460815 1.1460815 1.1460815 1.1460815 1.1748089 1.1748089 1.2252874 1.2252874 1.2320818 1.2320818 1.2320818 1.2320818 1.3704328 1.3704328 1.3704328 1.3704328 1.4080685 1.4080685 1.4080685 1.4080685 1.4224806 1.4224806 1.4243814 1.4243814 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.226560 0.525268 1.00000000 :BAN00011: 11 0.650292 0.906185 1.00000000 :BAN00012: 12 0.650292 0.906185 1.00000000 :BAN00013: 13 0.790828 0.956546 1.00000000 :BAN00014: 14 0.790828 0.956546 1.00000000 :BAN00015: 15 0.799420 1.041220 1.00000000 :BAN00016: 16 0.799420 1.041220 1.00000000 :BAN00017: 17 0.957142 1.114281 0.95961767 :BAN00018: 18 0.957142 1.114281 0.95961767 :BAN00019: 19 1.077717 1.146082 0.04038233 :BAN00020: 20 1.077717 1.146082 0.04038233 :BAN00021: 21 1.120974 1.147452 0.00000000 :BAN00022: 22 1.120974 1.147452 0.00000000 :BAN00023: 23 1.174809 1.206415 0.00000000 :BAN00024: 24 1.174809 1.206415 0.00000000 :BAN00025: 25 1.194751 1.229535 0.00000000 Energy to separate low and high energystates: 0.60029 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59838 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00421 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.491314 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0472 5.2613 0.7746 2.3986 0.0000 0.0000 0.0000 0.4038 0.3910 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9652 -2.0293 4.9874 -0.2930 0.0948 0.3260 0.0325 0.3637 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7831 0.2739 0.8890 0.6798 0.8794 2.3661 1.0548 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.372952 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5331 2.6978 0.1074 0.0254 0.0000 0.0000 0.0000 0.0665 0.0698 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4760 0.2946 0.1779 -0.1068 0.0415 -0.2302 0.0118 -0.3160 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0571 0.8740 2.5199 0.8630 0.0659 0.9856 0.0136 0.9732 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.482590391 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.55583508856 = 10.1477889776 sum_i Sigma_oo(i)*n(i)/2= 11.17333057 *n/2= 11.5639347311 :EORB -0.294589915986 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.665252327 Ry :2S 001: 2S -1588.112861331 Ry :2PP001: 2P* -1531.006403447 Ry :2P 001: 2P -1249.663498127 Ry :3S 001: 3S -399.837984973 Ry :3PP001: 3P* -373.960024054 Ry :3P 001: 3P -309.137452191 Ry :3DD001: 3D* -268.292274688 Ry :3D 001: 3D -255.145653453 Ry :4S 001: 4S -100.830903554 Ry :4PP001: 4P* -89.192389847 Ry :4P 001: 4P -72.284893477 Ry :4DD001: 4D* -53.788438981 Ry :4D 001: 4D -50.680696370 Ry :5S 001: 5S -21.337241241 Ry :5PP001: 5P* -16.822452122 Ry :5P 001: 5P -12.811051472 Ry :4FF001: 4F* -26.370739730 Ry :4F 001: 4F -25.561070006 Ry :5DD001: 5D* -6.214125707 Ry :5D 001: 5D -5.617999175 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.376396120 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3536.965248 0.000000 7225979.762330 7229516.727578 :RTO002: 2 5.141375 0.000000 122.799305 127.940681 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1357170 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.4882678 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3729514 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99694 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1276191 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5293587 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3430222 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0364459 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0226429 :DIS : CHARGE DISTANCE ( 0.0364459 for atom 1 spin 1) 0.0295444 :BIG check (qbig,qrms,qtot) 0.121D-01 0.215D-01 0.295D-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 11.29609 DISTAN 0.0013163 :CHARG: CLM CHARGE TOTAL 15.84225 DISTAN 0.0081326 :REDuction and DMIX in Broyd: 1.0426 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1278981 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5283315 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3437704 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.176919 ------- UC.scf0 -------- --------- :ITE031: 31. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61425E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97689E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1028061E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1028061E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1153857E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1153857E-02 :DEN : DENSITY INTEGRALS = -20811.847483 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.18801 -4.18801 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.59925 -4.18801 -1.41125 v5,v5c,v5x -5.59925 -4.18801 -1.41125 :VZERY:v0,v0c,v0x -0.90775 0.00000 -0.90775 v5,v5c,v5x -0.90775 0.00000 -0.90775 :VZERX:v0,v0c,v0x -0.90775 0.00000 -0.90775 v5,v5c,v5x -0.90775 0.00000 -0.90775 ------- UC.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)= -2.1185 E(BOTTOM)= -2.500 E(TOP)= -1.737 LOCAL ORBITAL :E1_0001: E( 1)= -0.1860 E(BOTTOM)= -1.004 E(TOP)= 0.632 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8400 E(BOTTOM)= 0.840 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3840 E(BOTTOM)= -0.384 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0846730 -0.2076494 -0.2076494 -0.2076494 0.2268054 :EIG00006: 0.9103331 0.9103331 0.9103331 1.0694823 1.1577874 :EIG00011: 1.1577874 1.1577874 1.2302051 1.2302051 1.2302051 :EIG00016: 1.3682468 1.3682468 1.4094136 1.4094136 1.4094136 :EIG00021: 1.4226333 1.9521859 3.0312086 3.0312086 3.0312086 :EIG00026: 3.0696971 3.0696971 3.0696971 3.2976819 3.2976819 :EIG00031: 3.5042502 3.7312438 3.7312438 3.7312438 3.9718147 :EIG00036: 3.9718147 3.9718147 4.1027612 4.1027612 4.4656266 :EIG00041: 4.4656266 4.4656266 4.6049186 4.6049186 4.6049186 :EIG00046: 4.7502706 4.7502706 4.7502706 4.8661217 5.0857060 :EIG00051: 5.0857060 5.1361700 5.1361700 5.1361700 5.3117241 :EIG00056: 5.3117241 5.3117241 5.3193834 5.3414280 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0846730 -2.0846730 -0.6037128 -0.6037128 -0.0348333 -0.0348333 -0.0348333 -0.0348333 0.2268054 0.2268054 0.9062526 0.9062526 0.9125807 0.9125807 0.9125807 0.9125807 1.0645445 1.0645445 1.1459973 1.1459973 1.1459973 1.1459973 1.1747346 1.1747346 1.2246667 1.2246667 1.2314698 1.2314698 1.2314698 1.2314698 1.3703331 1.3703331 1.3703331 1.3703331 1.4077869 1.4077869 1.4077869 1.4077869 1.4226333 1.4226333 1.4240657 1.4240657 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.226805 0.525463 1.00000000 :BAN00011: 11 0.650405 0.906253 1.00000000 :BAN00012: 12 0.650405 0.906253 1.00000000 :BAN00013: 13 0.791020 0.956636 1.00000000 :BAN00014: 14 0.791020 0.956636 1.00000000 :BAN00015: 15 0.799622 1.041257 1.00000000 :BAN00016: 16 0.799622 1.041257 1.00000000 :BAN00017: 17 0.957031 1.113791 0.95957766 :BAN00018: 18 0.957031 1.113791 0.95957766 :BAN00019: 19 1.077415 1.145997 0.04042234 :BAN00020: 20 1.077415 1.145997 0.04042234 :BAN00021: 21 1.120481 1.147201 0.00000000 :BAN00022: 22 1.120481 1.147201 0.00000000 :BAN00023: 23 1.174735 1.205998 0.00000000 :BAN00024: 24 1.174735 1.205998 0.00000000 :BAN00025: 25 1.194216 1.228924 0.00000000 Energy to separate low and high energystates: 0.60040 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59798 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00403 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.495518 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0473 5.2612 0.7749 2.4026 0.0000 0.0000 0.0000 0.4037 0.3914 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9653 -2.0298 4.9879 -0.2934 0.0949 0.3263 0.0326 0.3640 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7834 0.2732 0.8889 0.6800 0.8794 2.3701 1.0540 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.368271 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5327 2.6935 0.1075 0.0254 0.0000 0.0000 0.0000 0.0665 0.0699 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4758 0.2949 0.1778 -0.1070 0.0415 -0.2305 0.0118 -0.3163 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0570 0.8739 2.5157 0.8631 0.0660 0.9853 0.0136 0.9725 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.476811310 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.54613389125 = 10.1397555294 sum_i Sigma_oo(i)*n(i)/2= 11.1599087185 *n/2= 11.5620167203 :EORB -0.295161969692 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.666434096 Ry :2S 001: 2S -1588.114060892 Ry :2PP001: 2P* -1531.007598757 Ry :2P 001: 2P -1249.664697343 Ry :3S 001: 3S -399.839189873 Ry :3PP001: 3P* -373.961230108 Ry :3P 001: 3P -309.138653563 Ry :3DD001: 3D* -268.293481374 Ry :3D 001: 3D -255.146859394 Ry :4S 001: 4S -100.832033221 Ry :4PP001: 4P* -89.193520113 Ry :4P 001: 4P -72.286009362 Ry :4DD001: 4D* -53.789556722 Ry :4D 001: 4D -50.681810059 Ry :5S 001: 5S -21.338246900 Ry :5PP001: 5P* -16.823444752 Ry :5P 001: 5P -12.812004580 Ry :4FF001: 4F* -26.371862126 Ry :4F 001: 4F -25.562190220 Ry :5DD001: 5D* -6.215025133 Ry :5D 001: 5D -5.618882296 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.375554401 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3537.252870 0.000000 7225979.921413 7229517.174284 :RTO002: 2 5.139136 0.000000 122.798955 127.938091 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1361936 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.4924731 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3682707 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99694 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1278981 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5283315 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3437704 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0323761 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0185210 :DIS : CHARGE DISTANCE ( 0.0323761 for atom 1 spin 1) 0.0254485 :BIG check (qbig,qrms,qtot) 0.108D-01 0.186D-01 0.254D-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 11.29631 DISTAN 0.0010844 :CHARG: CLM CHARGE TOTAL 15.84224 DISTAN 0.0070632 :REDuction and DMIX in Broyd: 1.0504 0.2000 :INFO : Dynamic rescale 0.625D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.8465 Expected 1.0000 Next 0.3464 All 0.8674 :INFO : Bounds 0.288D-01 0.200D+00 0.289D+00 0.288D-01 :DIRM : MEMORY 1/8 RESCALE 6.250 RED 0.846 PRED 1.000 NEXT 0.346 :INFO : DMIXM and Projections 0.288D-01 0.346D+00 :DIRP : |BROYD|= 0.824D-02 |PRATT|= 0.140D-02 ANGLE= 1.0 DEGREES :DIRB : |BROYD|= 0.539D-01 |PRATT|= 0.910D-02 ANGLE= 0.4 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1298785 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5222091 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479124 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.180177 ------- UC.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61414E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97794E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1029695E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1029695E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1154659E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1154659E-02 :DEN : DENSITY INTEGRALS = -20811.334304 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.18961 -4.18961 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60095 -4.18961 -1.41134 v5,v5c,v5x -5.60095 -4.18961 -1.41134 :VZERY:v0,v0c,v0x -0.90789 0.00000 -0.90789 v5,v5c,v5x -0.90789 0.00000 -0.90789 :VZERX:v0,v0c,v0x -0.90789 0.00000 -0.90789 v5,v5c,v5x -0.90789 0.00000 -0.90789 ------- UC.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)= -2.1215 E(BOTTOM)= -2.503 E(TOP)= -1.740 LOCAL ORBITAL :E1_0001: E( 1)= -0.1880 E(BOTTOM)= -1.006 E(TOP)= 0.630 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8350 E(BOTTOM)= 0.835 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3820 E(BOTTOM)= -0.382 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0877408 -0.2098394 -0.2098394 -0.2098394 0.2281829 :EIG00006: 0.9103920 0.9103920 0.9103920 1.0669193 1.1573317 :EIG00011: 1.1573317 1.1573317 1.2265059 1.2265059 1.2265059 :EIG00016: 1.3676470 1.3676470 1.4077434 1.4077434 1.4077434 :EIG00021: 1.4235026 1.9510660 3.0307788 3.0307788 3.0307788 :EIG00026: 3.0699275 3.0699275 3.0699275 3.2973329 3.2973329 :EIG00031: 3.5043483 3.7317204 3.7317204 3.7317204 3.9722063 :EIG00036: 3.9722063 3.9722063 4.1028205 4.1028205 4.4651941 :EIG00041: 4.4651941 4.4651941 4.6043524 4.6043524 4.6043524 :EIG00046: 4.7505210 4.7505210 4.7505210 4.8660320 5.0858707 :EIG00051: 5.0858707 5.1366146 5.1366146 5.1366146 5.3124110 :EIG00056: 5.3124110 5.3124110 5.3203154 5.3411150 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0877408 -2.0877408 -0.6062583 -0.6062583 -0.0368374 -0.0368374 -0.0368374 -0.0368374 0.2281829 0.2281829 0.9065732 0.9065732 0.9124440 0.9124440 0.9124440 0.9124440 1.0619196 1.0619196 1.1455140 1.1455140 1.1455140 1.1455140 1.1743102 1.1743102 1.2210248 1.2210248 1.2278791 1.2278791 1.2278791 1.2278791 1.3697430 1.3697430 1.3697430 1.3697430 1.4061521 1.4061521 1.4061521 1.4061521 1.4222105 1.4222105 1.4235026 1.4235026 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.228183 0.526526 1.00000000 :BAN00011: 11 0.651044 0.906573 1.00000000 :BAN00012: 12 0.651044 0.906573 1.00000000 :BAN00013: 13 0.792093 0.957125 1.00000000 :BAN00014: 14 0.792093 0.957125 1.00000000 :BAN00015: 15 0.800755 1.041434 1.00000000 :BAN00016: 16 0.800755 1.041434 1.00000000 :BAN00017: 17 0.956384 1.110899 0.95921048 :BAN00018: 18 0.956384 1.110899 0.95921048 :BAN00019: 19 1.075612 1.145514 0.04078952 :BAN00020: 20 1.075612 1.145514 0.04078952 :BAN00021: 21 1.117580 1.145731 0.00000000 :BAN00022: 22 1.117580 1.145731 0.00000000 :BAN00023: 23 1.174310 1.203546 0.00000000 :BAN00024: 24 1.174310 1.203546 0.00000000 :BAN00025: 25 1.191050 1.225337 0.00000000 Energy to separate low and high energystates: 0.60104 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59560 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00265 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.522255 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0475 5.2609 0.7748 2.4296 0.0000 0.0000 0.0000 0.4044 0.3905 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9655 -2.0328 4.9910 -0.2953 0.0952 0.3278 0.0328 0.3658 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7836 0.2699 0.8891 0.6796 0.8792 2.3968 1.0522 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.346231 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5310 2.6737 0.1070 0.0254 0.0000 0.0000 0.0000 0.0662 0.0695 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4742 0.2966 0.1767 -0.1081 0.0414 -0.2322 0.0118 -0.3180 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0567 0.8742 2.4970 0.8632 0.0656 0.9844 0.0136 0.9718 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.446567077 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.58102462889 = 10.1614273863 sum_i Sigma_oo(i)*n(i)/2= 11.208438424 *n/2= 11.6168636191 :EORB -0.296628720609 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.673237141 Ry :2S 001: 2S -1588.120994543 Ry :2PP001: 2P* -1531.014500888 Ry :2P 001: 2P -1249.671628611 Ry :3S 001: 3S -399.846197986 Ry :3PP001: 3P* -373.968241574 Ry :3P 001: 3P -309.145643676 Ry :3DD001: 3D* -268.300495354 Ry :3D 001: 3D -255.153871112 Ry :4S 001: 4S -100.838640982 Ry :4PP001: 4P* -89.200130834 Ry :4P 001: 4P -72.292543313 Ry :4DD001: 4D* -53.796100712 Ry :4D 001: 4D -50.688332576 Ry :5S 001: 5S -21.344186953 Ry :5PP001: 5P* -16.829309368 Ry :5P 001: 5P -12.817643798 Ry :4FF001: 4F* -26.378434842 Ry :4F 001: 4F -25.568751224 Ry :5DD001: 5D* -6.220351571 Ry :5D 001: 5D -5.624113509 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.370886634 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3539.173858 0.000000 7225980.757765 7229519.931623 :RTO002: 2 5.127542 0.000000 122.797032 127.924574 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1314965 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5192179 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3462308 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99695 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1298785 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5222091 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479124 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0065550 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021142 :DIS : CHARGE DISTANCE ( 0.0065550 for atom 1 spin 1) 0.0043346 :BIG check (qbig,qrms,qtot) 0.219D-02 0.344D-02 0.433D-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 11.29795 DISTAN 0.0006152 :CHARG: CLM CHARGE TOTAL 15.84219 DISTAN 0.0015276 :REDuction and DMIX in Broyd: 1.0914 0.2000 :INFO : Dynamic rescale 0.507D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.4293 Expected 0.3464 Next 0.9488 All 0.2261 :INFO : Bounds 0.576D-01 0.200D+00 0.105D+00 0.576D-01 :DIRM : MEMORY 2/8 RESCALE 5.074 RED 0.429 PRED 0.346 NEXT 0.949 :INFO : DMIXM and Projections 0.576D-01 0.949D+00 :DIRP : |BROYD|= 0.152D-02 |PRATT|= 0.129D-02 ANGLE= 11.4 DEGREES :DIRB : |BROYD|= 0.578D-02 |PRATT|= 0.410D-02 ANGLE= 18.5 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1302277 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5217917 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479806 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.193170 ------- UC.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61417E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97801E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1029587E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1029587E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1154922E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1154922E-02 :DEN : DENSITY INTEGRALS = -20811.326183 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.18988 -4.18988 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60122 -4.18988 -1.41135 v5,v5c,v5x -5.60122 -4.18988 -1.41135 :VZERY:v0,v0c,v0x -0.90791 0.00000 -0.90791 v5,v5c,v5x -0.90791 0.00000 -0.90791 :VZERX:v0,v0c,v0x -0.90791 0.00000 -0.90791 v5,v5c,v5x -0.90791 0.00000 -0.90791 ------- UC.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)= -2.1215 E(BOTTOM)= -2.503 E(TOP)= -1.740 LOCAL ORBITAL :E1_0001: E( 1)= -0.1880 E(BOTTOM)= -1.006 E(TOP)= 0.630 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8350 E(BOTTOM)= 0.835 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3820 E(BOTTOM)= -0.382 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0879030 -0.2099515 -0.2099515 -0.2099515 0.2282258 :EIG00006: 0.9103695 0.9103695 0.9103695 1.0667958 1.1573244 :EIG00011: 1.1573244 1.1573244 1.2263120 1.2263120 1.2263120 :EIG00016: 1.3676240 1.3676240 1.4076286 1.4076286 1.4076286 :EIG00021: 1.4235390 1.9510218 3.0307625 3.0307625 3.0307625 :EIG00026: 3.0699352 3.0699352 3.0699352 3.2973292 3.2973292 :EIG00031: 3.5043652 3.7317149 3.7317149 3.7317149 3.9722001 :EIG00036: 3.9722001 3.9722001 4.1028071 4.1028071 4.4651808 :EIG00041: 4.4651808 4.4651808 4.6043400 4.6043400 4.6043400 :EIG00046: 4.7505364 4.7505364 4.7505364 4.8660222 5.0859045 :EIG00051: 5.0859045 5.1366444 5.1366444 5.1366444 5.3124611 :EIG00056: 5.3124611 5.3124611 5.3203769 5.3411135 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0879030 -2.0879030 -0.6063907 -0.6063907 -0.0369390 -0.0369390 -0.0369390 -0.0369390 0.2282258 0.2282258 0.9065621 0.9065621 0.9124131 0.9124131 0.9124131 0.9124131 1.0617923 1.0617923 1.1455049 1.1455049 1.1455049 1.1455049 1.1743046 1.1743046 1.2208344 1.2208344 1.2276896 1.2276896 1.2276896 1.2276896 1.3697206 1.3697206 1.3697206 1.3697206 1.4060388 1.4060388 1.4060388 1.4060388 1.4220890 1.4220890 1.4235390 1.4235390 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.228226 0.526540 1.00000000 :BAN00011: 11 0.651073 0.906562 1.00000000 :BAN00012: 12 0.651073 0.906562 1.00000000 :BAN00013: 13 0.792126 0.957135 1.00000000 :BAN00014: 14 0.792126 0.957135 1.00000000 :BAN00015: 15 0.800790 1.041433 1.00000000 :BAN00016: 16 0.800790 1.041433 1.00000000 :BAN00017: 17 0.956370 1.110752 0.95918941 :BAN00018: 18 0.956370 1.110752 0.95918941 :BAN00019: 19 1.075515 1.145505 0.04081059 :BAN00020: 20 1.075515 1.145505 0.04081059 :BAN00021: 21 1.117431 1.145665 0.00000000 :BAN00022: 22 1.117431 1.145665 0.00000000 :BAN00023: 23 1.174305 1.203422 0.00000000 :BAN00024: 24 1.174305 1.203422 0.00000000 :BAN00025: 25 1.190886 1.225148 0.00000000 Energy to separate low and high energystates: 0.60107 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59548 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00281 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.521717 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0475 5.2612 0.7754 2.4280 0.0000 0.0000 0.0000 0.4047 0.3909 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9655 -2.0329 4.9911 -0.2954 0.0952 0.3279 0.0328 0.3658 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7839 0.2701 0.8892 0.6802 0.8793 2.3952 1.0526 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.346786 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5310 2.6742 0.1070 0.0254 0.0000 0.0000 0.0000 0.0663 0.0694 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4742 0.2966 0.1767 -0.1081 0.0414 -0.2323 0.0118 -0.3181 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0568 0.8744 2.4976 0.8633 0.0656 0.9844 0.0136 0.9720 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.446206612 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.60269422694 = 10.1742841065 sum_i Sigma_oo(i)*n(i)/2= 11.2344093308 *n/2= 11.6425633881 :EORB -0.296924932738 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.673081389 Ry :2S 001: 2S -1588.120903723 Ry :2PP001: 2P* -1531.014393943 Ry :2P 001: 2P -1249.671536900 Ry :3S 001: 3S -399.846208899 Ry :3PP001: 3P* -373.968244595 Ry :3P 001: 3P -309.145660534 Ry :3DD001: 3D* -268.300495749 Ry :3D 001: 3D -255.153876374 Ry :4S 001: 4S -100.838740680 Ry :4PP001: 4P* -89.200229296 Ry :4P 001: 4P -72.292658351 Ry :4DD001: 4D* -53.796213987 Ry :4D 001: 4D -50.688450898 Ry :5S 001: 5S -21.344417981 Ry :5PP001: 5P* -16.829544271 Ry :5P 001: 5P -12.817889064 Ry :4FF001: 4F* -26.378551963 Ry :4F 001: 4F -25.568870693 Ry :5DD001: 5D* -6.220597087 Ry :5D 001: 5D -5.624358757 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.370835085 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3539.289671 0.000000 7225980.541043 7229519.830715 :RTO002: 2 5.127702 0.000000 122.797042 127.924743 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1314797 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5186802 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3467857 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99695 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1302277 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5217917 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479806 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0063449 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017988 :DIS : CHARGE DISTANCE ( 0.0063449 for atom 1 spin 1) 0.0040719 :BIG check (qbig,qrms,qtot) 0.211D-02 0.330D-02 0.407D-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 11.29868 DISTAN 0.0006222 :CHARG: CLM CHARGE TOTAL 15.84218 DISTAN 0.0014594 :REDuction and DMIX in Broyd: 1.0919 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.9837 Expected 0.9488 Next 0.6698 All 0.9602 :INFO : Bounds 0.600D-01 0.200D+00 0.149D+00 0.600D-01 :DIRM : MEMORY 3/8 RESCALE 4.641 RED 0.984 PRED 0.949 NEXT 0.670 :INFO : DMIXM and Projections 0.600D-01 0.670D+00 :DIRP : |BROYD|= 0.158D-01 |PRATT|= 0.124D-02 ANGLE= 11.7 DEGREES :DIRB : |BROYD|= 0.649D-01 |PRATT|= 0.407D-02 ANGLE= 19.8 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1340220 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5167463 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3492317 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.192701 ------- UC.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61438E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97889E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1028518E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1028518E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1158619E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1158619E-02 :DEN : DENSITY INTEGRALS = -20811.184606 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.19277 -4.19277 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60429 -4.19277 -1.41152 v5,v5c,v5x -5.60429 -4.19277 -1.41152 :VZERY:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 :VZERX:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 ------- UC.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)= -2.1240 E(BOTTOM)= -2.505 E(TOP)= -1.743 LOCAL ORBITAL :E1_0001: E( 1)= -0.1900 E(BOTTOM)= -1.008 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8350 E(BOTTOM)= 0.835 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3820 E(BOTTOM)= -0.382 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0899270 -0.2113571 -0.2113571 -0.2113571 0.2288546 :EIG00006: 0.9101618 0.9101618 0.9101618 1.0652186 1.1571987 :EIG00011: 1.1571987 1.1571987 1.2238855 1.2238855 1.2238855 :EIG00016: 1.3673289 1.3673289 1.4062747 1.4062747 1.4062747 :EIG00021: 1.4240309 1.9504110 3.0305520 3.0305520 3.0305520 :EIG00026: 3.0700238 3.0700238 3.0700238 3.2972566 3.2972566 :EIG00031: 3.5045640 3.7317328 3.7317328 3.7317328 3.9721107 :EIG00036: 3.9721107 3.9721107 4.1026995 4.1026995 4.4650027 :EIG00041: 4.4650027 4.4650027 4.6041485 4.6041485 4.6041485 :EIG00046: 4.7507355 4.7507355 4.7507355 4.8659342 5.0862740 :EIG00051: 5.0862740 5.1370058 5.1370058 5.1370058 5.3130670 :EIG00056: 5.3130670 5.3130670 5.3211229 5.3410808 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0899270 -2.0899270 -0.6080461 -0.6080461 -0.0382142 -0.0382142 -0.0382142 -0.0382142 0.2288546 0.2288546 0.9065031 0.9065031 0.9120937 0.9120937 0.9120938 0.9120938 1.0601674 1.0601674 1.1453585 1.1453585 1.1453585 1.1453585 1.1742014 1.1742014 1.2184498 1.2184498 1.2253213 1.2253213 1.2253213 1.2253213 1.3694332 1.3694332 1.3694332 1.3694332 1.4047040 1.4047040 1.4047040 1.4047040 1.4206453 1.4206453 1.4240309 1.4240309 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.228855 0.526840 1.00000000 :BAN00011: 11 0.651463 0.906503 1.00000000 :BAN00012: 12 0.651463 0.906503 1.00000000 :BAN00013: 13 0.792615 0.957317 1.00000000 :BAN00014: 14 0.792615 0.957317 1.00000000 :BAN00015: 15 0.801307 1.041450 1.00000000 :BAN00016: 16 0.801307 1.041450 1.00000000 :BAN00017: 17 0.956141 1.108897 0.95886885 :BAN00018: 18 0.956141 1.108897 0.95886885 :BAN00019: 19 1.074307 1.145359 0.04113115 :BAN00020: 20 1.074307 1.145359 0.04113115 :BAN00021: 21 1.115563 1.145359 0.00000000 :BAN00022: 22 1.115563 1.145359 0.00000000 :BAN00023: 23 1.174201 1.201865 0.00000000 :BAN00024: 24 1.174201 1.201865 0.00000000 :BAN00025: 25 1.188838 1.222790 0.00000000 Energy to separate low and high energystates: 0.60146 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59399 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.535164 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0477 5.2615 0.7753 2.4412 0.0000 0.0000 0.0000 0.4051 0.3903 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9657 -2.0349 4.9932 -0.2967 0.0953 0.3285 0.0330 0.3666 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7837 0.2684 0.8891 0.6800 0.8791 2.4083 1.0512 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.337426 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5303 2.6660 0.1066 0.0254 0.0000 0.0000 0.0000 0.0662 0.0691 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4737 0.2974 0.1761 -0.1090 0.0413 -0.2334 0.0118 -0.3192 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0566 0.8743 2.4899 0.8633 0.0653 0.9837 0.0136 0.9712 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.421565742 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.62619843222 = 10.1893012009 sum_i Sigma_oo(i)*n(i)/2= 11.2660676055 *n/2= 11.6915875921 :EORB -0.298800618211 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.672258529 Ry :2S 001: 2S -1588.120770130 Ry :2PP001: 2P* -1531.014089323 Ry :2P 001: 2P -1249.671393695 Ry :3S 001: 3S -399.847131862 Ry :3PP001: 3P* -373.969087139 Ry :3P 001: 3P -309.146641385 Ry :3DD001: 3D* -268.301311827 Ry :3D 001: 3D -255.154742015 Ry :4S 001: 4S -100.840508381 Ry :4PP001: 4P* -89.201984896 Ry :4P 001: 4P -72.294572695 Ry :4DD001: 4D* -53.798112258 Ry :4D 001: 4D -50.690397967 Ry :5S 001: 5S -21.347463125 Ry :5PP001: 5P* -16.832621887 Ry :5P 001: 5P -12.821051079 Ry :4FF001: 4F* -26.380495618 Ry :4F 001: 4F -25.570836797 Ry :5DD001: 5D* -6.223728862 Ry :5D 001: 5D -5.627477746 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.369697546 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3540.491127 0.000000 7225978.406823 7229518.897951 :RTO002: 2 5.123637 0.000000 122.796910 127.920546 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1273933 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5321307 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3374259 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99695 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1340220 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5167463 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3492317 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0130560 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0089843 :DIS : CHARGE DISTANCE ( 0.0130560 for atom 1 spin 1) 0.0110202 :BIG check (qbig,qrms,qtot) 0.435D-02 0.792D-02 0.110D-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 11.30714 DISTAN 0.0006762 :CHARG: CLM CHARGE TOTAL 15.84208 DISTAN 0.0030421 :REDuction and DMIX in Broyd: 1.0782 0.2000 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 1.6623 Expected 0.6698 Next 0.1176 All 2.0091 :INFO : Bounds 0.300D-01 0.200D+00 0.850D+00 0.300D-01 :DIRM : MEMORY 4/8 RESCALE 4.748 RED 1.662 PRED 0.670 NEXT 0.118 :INFO : DMIXM and Projections 0.300D-01 0.118D+00 :DIRP : |BROYD|= 0.315D-02 |PRATT|= 0.691D-03 ANGLE= 56.0 DEGREES :DIRB : |BROYD|= 0.279D-01 |PRATT|= 0.409D-02 ANGLE= 17.8 DEGREES MSEC1 MIXING SCHEME WITH 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1329216 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5199206 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3471578 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.205688 ------- UC.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61443E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97835E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1027652E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1027652E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1157951E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1157951E-02 :DEN : DENSITY INTEGRALS = -20811.444348 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.19189 -4.19189 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60337 -4.19189 -1.41148 v5,v5c,v5x -5.60337 -4.19189 -1.41148 :VZERY:v0,v0c,v0x -0.90806 0.00000 -0.90806 v5,v5c,v5x -0.90806 0.00000 -0.90806 :VZERX:v0,v0c,v0x -0.90806 0.00000 -0.90806 v5,v5c,v5x -0.90806 0.00000 -0.90806 ------- UC.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)= -2.1220 E(BOTTOM)= -2.503 E(TOP)= -1.741 LOCAL ORBITAL :E1_0001: E( 1)= -0.1890 E(BOTTOM)= -1.006 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8350 E(BOTTOM)= 0.835 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3820 E(BOTTOM)= -0.382 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0883410 -0.2102255 -0.2102255 -0.2102255 0.2281612 :EIG00006: 0.9101585 0.9101585 0.9101585 1.0665477 1.1574308 :EIG00011: 1.1574308 1.1574308 1.2258160 1.2258160 1.2258160 :EIG00016: 1.3676391 1.3676391 1.4071781 1.4071781 1.4071781 :EIG00021: 1.4235898 1.9511048 3.0307752 3.0307752 3.0307752 :EIG00026: 3.0700357 3.0700357 3.0700357 3.2974339 3.2974339 :EIG00031: 3.5045115 3.7315585 3.7315585 3.7315585 3.9722859 :EIG00036: 3.9722859 3.9722859 4.1026799 4.1026799 4.4652254 :EIG00041: 4.4652254 4.4652254 4.6044391 4.6044391 4.6044391 :EIG00046: 4.7506065 4.7506065 4.7506065 4.8659740 5.0861821 :EIG00051: 5.0861821 5.1368231 5.1368231 5.1368231 5.3127109 :EIG00056: 5.3127109 5.3127109 5.3206690 5.3412370 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0883410 -2.0883410 -0.6067321 -0.6067321 -0.0371789 -0.0371789 -0.0371789 -0.0371789 0.2281612 0.2281612 0.9063645 0.9063645 0.9121922 0.9121922 0.9121922 0.9121922 1.0615318 1.0615318 1.1456051 1.1456051 1.1456051 1.1456051 1.1744174 1.1744174 1.2203507 1.2203507 1.2271979 1.2271979 1.2271979 1.2271979 1.3697384 1.3697384 1.3697384 1.3697384 1.4055896 1.4055896 1.4055896 1.4055896 1.4216349 1.4216349 1.4235898 1.4235898 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.228161 0.526311 1.00000000 :BAN00011: 11 0.651140 0.906364 1.00000000 :BAN00012: 12 0.651140 0.906364 1.00000000 :BAN00013: 13 0.792077 0.957077 1.00000000 :BAN00014: 14 0.792077 0.957077 1.00000000 :BAN00015: 15 0.800738 1.041371 1.00000000 :BAN00016: 16 0.800738 1.041371 1.00000000 :BAN00017: 17 0.956475 1.110412 0.95917316 :BAN00018: 18 0.956475 1.110412 0.95917316 :BAN00019: 19 1.075257 1.145605 0.04083182 :BAN00020: 20 1.075257 1.145605 0.04083182 :BAN00021: 21 1.117078 1.145605 0.00000000 :BAN00022: 22 1.117078 1.145605 0.00000000 :BAN00023: 23 1.174417 1.203151 0.00000000 :BAN00024: 24 1.174417 1.203151 0.00000000 :BAN00025: 25 1.190481 1.224664 0.00000000 Energy to separate low and high energystates: 0.60114 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59521 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00346 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.516021 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0475 5.2623 0.7768 2.4199 0.0000 0.0000 0.0000 0.4050 0.3919 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9655 -2.0334 4.9916 -0.2957 0.0951 0.3277 0.0328 0.3657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7837 0.2707 0.8892 0.6816 0.8794 2.3871 1.0524 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.351572 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5313 2.6787 0.1071 0.0254 0.0000 0.0000 0.0000 0.0663 0.0695 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4744 0.2965 0.1766 -0.1084 0.0413 -0.2325 0.0118 -0.3183 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0568 0.8743 2.5021 0.8634 0.0657 0.9841 0.0136 0.9714 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.435932580 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.62054633375 = 10.1836751388 sum_i Sigma_oo(i)*n(i)/2= 11.255779441 *n/2= 11.6531110542 :EORB -0.296388066201 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.668907905 Ry :2S 001: 2S -1588.117335060 Ry :2PP001: 2P* -1531.010674828 Ry :2P 001: 2P -1249.667960055 Ry :3S 001: 3S -399.843625050 Ry :3PP001: 3P* -373.965581582 Ry :3P 001: 3P -309.143140942 Ry :3DD001: 3D* -268.297806084 Ry :3D 001: 3D -255.151235593 Ry :4S 001: 4S -100.837161003 Ry :4PP001: 4P* -89.198636600 Ry :4P 001: 4P -72.291256029 Ry :4DD001: 4D* -53.794791603 Ry :4D 001: 4D -50.687086104 Ry :5S 001: 5S -21.344409310 Ry :5PP001: 5P* -16.829604029 Ry :5P 001: 5P -12.818145505 Ry :4FF001: 4F* -26.377160446 Ry :4F 001: 4F -25.567506540 Ry :5DD001: 5D* -6.220981740 Ry :5D 001: 5D -5.624778840 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.372020379 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3539.561925 0.000000 7225978.060017 7229517.621942 :RTO002: 2 5.129932 0.000000 122.797848 127.927780 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1323893 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5129845 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3515721 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99695 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1329216 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5199206 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3471578 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0062607 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0033239 :DIS : CHARGE DISTANCE ( 0.0062607 for atom 1 spin 1) 0.0047923 :BIG check (qbig,qrms,qtot) 0.209D-02 0.354D-02 0.479D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.30632 DISTAN 0.0003568 :CHARG: CLM CHARGE TOTAL 15.84211 DISTAN 0.0013965 :REDuction and DMIX in Broyd: 1.0905 0.2000 :INFO : Dynamic rescale 0.477D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.4945 Expected 0.1176 Next 0.2293 All 0.4612 :INFO : Bounds 0.600D-01 0.200D+00 0.436D+00 0.600D-01 :DIRM : MEMORY 5/8 RESCALE 4.774 RED 0.495 PRED 0.118 NEXT 0.229 :INFO : DMIXM and Projections 0.600D-01 0.229D+00 :DIRP : |BROYD|= 0.950D-03 |PRATT|= 0.734D-03 ANGLE= 31.4 DEGREES :DIRB : |BROYD|= 0.212D-02 |PRATT|= 0.378D-02 ANGLE= 47.5 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1330257 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5198009 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3471734 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.198661 ------- UC.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61444E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97837E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1027589E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1027589E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1158150E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1158150E-02 :DEN : DENSITY INTEGRALS = -20811.442049 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.19198 -4.19198 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60347 -4.19198 -1.41149 v5,v5c,v5x -5.60347 -4.19198 -1.41149 :VZERY:v0,v0c,v0x -0.90806 0.00000 -0.90806 v5,v5c,v5x -0.90806 0.00000 -0.90806 :VZERX:v0,v0c,v0x -0.90806 0.00000 -0.90806 v5,v5c,v5x -0.90806 0.00000 -0.90806 ------- UC.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)= -2.1220 E(BOTTOM)= -2.503 E(TOP)= -1.741 LOCAL ORBITAL :E1_0001: E( 1)= -0.1890 E(BOTTOM)= -1.006 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8350 E(BOTTOM)= 0.835 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3820 E(BOTTOM)= -0.382 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0883786 -0.2102508 -0.2102508 -0.2102508 0.2281752 :EIG00006: 0.9101563 0.9101563 0.9101563 1.0665205 1.1574320 :EIG00011: 1.1574320 1.1574320 1.2257717 1.2257717 1.2257717 :EIG00016: 1.3676365 1.3676365 1.4071538 1.4071538 1.4071538 :EIG00021: 1.4236022 1.9510980 3.0307743 3.0307743 3.0307743 :EIG00026: 3.0700414 3.0700414 3.0700414 3.2974355 3.2974355 :EIG00031: 3.5045197 3.7315613 3.7315613 3.7315613 3.9722885 :EIG00036: 3.9722885 3.9722885 4.1026799 4.1026799 4.4652253 :EIG00041: 4.4652253 4.4652253 4.6044393 4.6044393 4.6044393 :EIG00046: 4.7506133 4.7506133 4.7506133 4.8659754 5.0861935 :EIG00051: 5.0861935 5.1368340 5.1368340 5.1368340 5.3127267 :EIG00056: 5.3127267 5.3127267 5.3206879 5.3412400 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0883786 -2.0883786 -0.6067625 -0.6067625 -0.0372015 -0.0372015 -0.0372015 -0.0372015 0.2281752 0.2281752 0.9063651 0.9063651 0.9121879 0.9121879 0.9121879 0.9121879 1.0615037 1.0615037 1.1456058 1.1456058 1.1456058 1.1456058 1.1744190 1.1744190 1.2203073 1.2203073 1.2271547 1.2271547 1.2271547 1.2271547 1.3697360 1.3697360 1.3697360 1.3697360 1.4055656 1.4055656 1.4055656 1.4055656 1.4216089 1.4216089 1.4236022 1.4236022 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.228175 0.526318 1.00000000 :BAN00011: 11 0.651150 0.906365 1.00000000 :BAN00012: 12 0.651150 0.906365 1.00000000 :BAN00013: 13 0.792088 0.957083 1.00000000 :BAN00014: 14 0.792088 0.957083 1.00000000 :BAN00015: 15 0.800750 1.041374 1.00000000 :BAN00016: 16 0.800750 1.041374 1.00000000 :BAN00017: 17 0.956475 1.110379 0.95916562 :BAN00018: 18 0.956475 1.110379 0.95916562 :BAN00019: 19 1.075237 1.145606 0.04083438 :BAN00020: 20 1.075237 1.145606 0.04083438 :BAN00021: 21 1.117044 1.145606 0.00000000 :BAN00022: 22 1.117044 1.145606 0.00000000 :BAN00023: 23 1.174419 1.203124 0.00000000 :BAN00024: 24 1.174419 1.203124 0.00000000 :BAN00025: 25 1.190444 1.224621 0.00000000 Energy to separate low and high energystates: 0.60115 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59518 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00358 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.514455 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0476 5.2626 0.7771 2.4176 0.0000 0.0000 0.0000 0.4052 0.3922 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9655 -2.0334 4.9916 -0.2957 0.0952 0.3278 0.0328 0.3657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7837 0.2710 0.8891 0.6820 0.8794 2.3848 1.0523 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.352754 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5313 2.6799 0.1071 0.0254 0.0000 0.0000 0.0000 0.0663 0.0695 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4744 0.2966 0.1766 -0.1084 0.0413 -0.2325 0.0118 -0.3183 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0569 0.8743 2.5033 0.8634 0.0657 0.9839 0.0136 0.9712 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.434126915 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.62539340861 = 10.1876293358 sum_i Sigma_oo(i)*n(i)/2= 11.2613551203 *n/2= 11.6608705844 :EORB -0.29660212774 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.668899318 Ry :2S 001: 2S -1588.117342524 Ry :2PP001: 2P* -1531.010678405 Ry :2P 001: 2P -1249.667967257 Ry :3S 001: 3S -399.843649835 Ry :3PP001: 3P* -373.965605474 Ry :3P 001: 3P -309.143165642 Ry :3DD001: 3D* -268.297829834 Ry :3D 001: 3D -255.151259887 Ry :4S 001: 4S -100.837181439 Ry :4PP001: 4P* -89.198657075 Ry :4P 001: 4P -72.291277013 Ry :4DD001: 4D* -53.794813039 Ry :4D 001: 4D -50.687107886 Ry :5S 001: 5S -21.344454787 Ry :5PP001: 5P* -16.829651030 Ry :5P 001: 5P -12.818196689 Ry :4FF001: 4F* -26.377184518 Ry :4F 001: 4F -25.567530707 Ry :5DD001: 5D* -6.221034625 Ry :5D 001: 5D -5.624832121 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.372001740 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3539.611633 0.000000 7225978.024470 7229517.636103 :RTO002: 2 5.130028 0.000000 122.797840 127.927867 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1327738 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5114183 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3527540 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99695 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1330257 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5198009 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3471734 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0074230 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0042125 :DIS : CHARGE DISTANCE ( 0.0074230 for atom 1 spin 1) 0.0058178 :BIG check (qbig,qrms,qtot) 0.247D-02 0.427D-02 0.582D-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 11.30687 DISTAN 0.0003810 :CHARG: CLM CHARGE TOTAL 15.84211 DISTAN 0.0016689 :REDuction and DMIX in Broyd: 1.0884 0.2000 :INFO : Dynamic rescale 0.483D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 1.1332 Expected 0.2293 Next 0.1872 All 1.1904 :INFO : Bounds 0.504D-01 0.200D+00 0.534D+00 0.504D-01 :DIRM : MEMORY 6/8 RESCALE 4.828 RED 1.133 PRED 0.229 NEXT 0.187 :INFO : DMIXM and Projections 0.504D-01 0.187D+00 :DIRP : |BROYD|= 0.180D-02 |PRATT|= 0.665D-03 ANGLE= 25.0 DEGREES :DIRB : |BROYD|= 0.637D-02 |PRATT|= 0.378D-02 ANGLE= 23.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1333270 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5191840 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3474890 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.200456 ------- UC.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61444E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97848E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1027505E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1027505E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1158556E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1158556E-02 :DEN : DENSITY INTEGRALS = -20811.402757 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.19223 -4.19223 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60374 -4.19223 -1.41151 v5,v5c,v5x -5.60374 -4.19223 -1.41151 :VZERY:v0,v0c,v0x -0.90808 0.00000 -0.90808 v5,v5c,v5x -0.90808 0.00000 -0.90808 :VZERX:v0,v0c,v0x -0.90808 0.00000 -0.90808 v5,v5c,v5x -0.90808 0.00000 -0.90808 ------- UC.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)= -2.1220 E(BOTTOM)= -2.503 E(TOP)= -1.741 LOCAL ORBITAL :E1_0001: E( 1)= -0.1890 E(BOTTOM)= -1.006 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8350 E(BOTTOM)= 0.835 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3820 E(BOTTOM)= -0.382 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0886512 -0.2104427 -0.2104427 -0.2104427 0.2282931 :EIG00006: 0.9101557 0.9101557 0.9101557 1.0662980 1.1574025 :EIG00011: 1.1574025 1.1574025 1.2254419 1.2254419 1.2254419 :EIG00016: 1.3675914 1.3675914 1.4069955 1.4069955 1.4069955 :EIG00021: 1.4236823 1.9509926 3.0307430 3.0307430 3.0307430 :EIG00026: 3.0700492 3.0700492 3.0700492 3.2974145 3.2974145 :EIG00031: 3.5045396 3.7315908 3.7315908 3.7315908 3.9722695 :EIG00036: 3.9722695 3.9722695 4.1026847 4.1026847 4.4651958 :EIG00041: 4.4651958 4.4651958 4.6044003 4.6044003 4.6044003 :EIG00046: 4.7506421 4.7506421 4.7506421 4.8659722 5.0862234 :EIG00051: 5.0862234 5.1368762 5.1368762 5.1368762 5.3127998 :EIG00056: 5.3127998 5.3127998 5.3207792 5.3412226 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0886512 -2.0886512 -0.6069873 -0.6069873 -0.0373763 -0.0373763 -0.0373763 -0.0373763 0.2282931 0.2282931 0.9063873 0.9063873 0.9121703 0.9121703 0.9121703 0.9121703 1.0612750 1.0612750 1.1455737 1.1455737 1.1455737 1.1455737 1.1743924 1.1743924 1.2199828 1.2199828 1.2268340 1.2268340 1.2268340 1.2268340 1.3696918 1.3696918 1.3696918 1.3696918 1.4054102 1.4054102 1.4054102 1.4054102 1.4214362 1.4214362 1.4236823 1.4236823 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.228293 0.526402 1.00000000 :BAN00011: 11 0.651211 0.906387 1.00000000 :BAN00012: 12 0.651211 0.906387 1.00000000 :BAN00013: 13 0.792181 0.957125 1.00000000 :BAN00014: 14 0.792181 0.957125 1.00000000 :BAN00015: 15 0.800848 1.041390 1.00000000 :BAN00016: 16 0.800848 1.041390 1.00000000 :BAN00017: 17 0.956429 1.110124 0.95912064 :BAN00018: 18 0.956429 1.110124 0.95912064 :BAN00019: 19 1.075077 1.145574 0.04087936 :BAN00020: 20 1.075077 1.145574 0.04087936 :BAN00021: 21 1.116788 1.145574 0.00000000 :BAN00022: 22 1.116788 1.145574 0.00000000 :BAN00023: 23 1.174392 1.202908 0.00000000 :BAN00024: 24 1.174392 1.202908 0.00000000 :BAN00025: 25 1.190166 1.224301 0.00000000 Energy to separate low and high energystates: 0.60121 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59498 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00352 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.516240 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0476 5.2626 0.7771 2.4194 0.0000 0.0000 0.0000 0.4052 0.3922 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9656 -2.0337 4.9919 -0.2959 0.0952 0.3279 0.0329 0.3658 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7840 0.2707 0.8891 0.6820 0.8793 2.3866 1.0520 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.351172 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5311 2.6785 0.1070 0.0254 0.0000 0.0000 0.0000 0.0663 0.0695 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4743 0.2967 0.1765 -0.1085 0.0413 -0.2327 0.0118 -0.3185 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0568 0.8743 2.5020 0.8634 0.0657 0.9838 0.0136 0.9711 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.430697604 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.63023676338 = 10.1892436176 sum_i Sigma_oo(i)*n(i)/2= 11.2662725802 *n/2= 11.7139000953 :EORB -0.300143745203 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.669356301 Ry :2S 001: 2S -1588.117834757 Ry :2PP001: 2P* -1531.011162111 Ry :2P 001: 2P -1249.668458898 Ry :3S 001: 3S -399.844175725 Ry :3PP001: 3P* -373.966130100 Ry :3P 001: 3P -309.143690196 Ry :3DD001: 3D* -268.298354383 Ry :3D 001: 3D -255.151785191 Ry :4S 001: 4S -100.837673021 Ry :4PP001: 4P* -89.199148914 Ry :4P 001: 4P -72.291764327 Ry :4DD001: 4D* -53.795301769 Ry :4D 001: 4D -50.687595675 Ry :5S 001: 5S -21.344939790 Ry :5PP001: 5P* -16.830132865 Ry :5P 001: 5P -12.818669856 Ry :4FF001: 4F* -26.377679492 Ry :4F 001: 4F -25.568025022 Ry :5DD001: 5D* -6.221488657 Ry :5D 001: 5D -5.625280151 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.371654789 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3539.793830 0.000000 7225978.025170 7229517.819000 :RTO002: 2 5.129069 0.000000 122.797706 127.926775 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1325716 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5132036 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3511715 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99695 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1333270 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5191840 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3474890 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0053701 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0027812 :DIS : CHARGE DISTANCE ( 0.0053701 for atom 1 spin 1) 0.0040757 :BIG check (qbig,qrms,qtot) 0.179D-02 0.302D-02 0.408D-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 11.30792 DISTAN 0.0003269 :CHARG: CLM CHARGE TOTAL 15.84210 DISTAN 0.0011964 :REDuction and DMIX in Broyd: 1.0919 0.2000 :INFO : Dynamic rescale 0.482D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.7906 Expected 0.1872 Next 0.1359 All 0.7217 :INFO : Bounds 0.699D-01 0.200D+00 0.736D+00 0.699D-01 :DIRM : MEMORY 7/8 RESCALE 4.817 RED 0.791 PRED 0.187 NEXT 0.136 :INFO : DMIXM and Projections 0.699D-01 0.136D+00 :DIRP : |BROYD|= 0.708D-02 |PRATT|= 0.789D-03 ANGLE= 22.8 DEGREES :DIRB : |BROYD|= 0.142D-01 |PRATT|= 0.378D-02 ANGLE= 36.1 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1338761 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5181569 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479670 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.205775 ------- UC.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61446E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97867E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1026675E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1026675E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1159719E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1159719E-02 :DEN : DENSITY INTEGRALS = -20811.334513 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.19275 -4.19275 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60433 -4.19275 -1.41157 v5,v5c,v5x -5.60433 -4.19275 -1.41157 :VZERY:v0,v0c,v0x -0.90812 0.00000 -0.90812 v5,v5c,v5x -0.90812 0.00000 -0.90812 :VZERX:v0,v0c,v0x -0.90812 0.00000 -0.90812 v5,v5c,v5x -0.90812 0.00000 -0.90812 ------- UC.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)= -2.1230 E(BOTTOM)= -2.504 E(TOP)= -1.742 LOCAL ORBITAL :E1_0001: E( 1)= -0.1890 E(BOTTOM)= -1.006 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8350 E(BOTTOM)= 0.835 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3820 E(BOTTOM)= -0.382 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0890442 -0.2107145 -0.2107145 -0.2107145 0.2284870 :EIG00006: 0.9101723 0.9101723 0.9101723 1.0659850 1.1573780 :EIG00011: 1.1573780 1.1573780 1.2249684 1.2249684 1.2249684 :EIG00016: 1.3675428 1.3675428 1.4067779 1.4067779 1.4067779 :EIG00021: 1.4238215 1.9508577 3.0307146 3.0307146 3.0307146 :EIG00026: 3.0700822 3.0700822 3.0700822 3.2973992 3.2973992 :EIG00031: 3.5045925 3.7316562 3.7316562 3.7316562 3.9722642 :EIG00036: 3.9722642 3.9722642 4.1027101 4.1027101 4.4651731 :EIG00041: 4.4651731 4.4651731 4.6043621 4.6043621 4.6043621 :EIG00046: 4.7507053 4.7507053 4.7507053 4.8659933 5.0862876 :EIG00051: 5.0862876 5.1369605 5.1369605 5.1369605 5.3129291 :EIG00056: 5.3129291 5.3129291 5.3209373 5.3412210 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0890442 -2.0890442 -0.6073089 -0.6073089 -0.0376219 -0.0376219 -0.0376219 -0.0376219 0.2284870 0.2284870 0.9064377 0.9064377 0.9121614 0.9121614 0.9121614 0.9121614 1.0609529 1.0609529 1.1455452 1.1455452 1.1455452 1.1455452 1.1743723 1.1743723 1.2195173 1.2195173 1.2263740 1.2263740 1.2263740 1.2263740 1.3696446 1.3696446 1.3696446 1.3696446 1.4051970 1.4051970 1.4051970 1.4051970 1.4211971 1.4211971 1.4238215 1.4238215 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.228487 0.526545 1.00000000 :BAN00011: 11 0.651322 0.906438 1.00000000 :BAN00012: 12 0.651322 0.906438 1.00000000 :BAN00013: 13 0.792338 0.957207 1.00000000 :BAN00014: 14 0.792338 0.957207 1.00000000 :BAN00015: 15 0.801012 1.041432 1.00000000 :BAN00016: 16 0.801012 1.041432 1.00000000 :BAN00017: 17 0.956380 1.109761 0.95905016 :BAN00018: 18 0.956380 1.109761 0.95905016 :BAN00019: 19 1.074857 1.145545 0.04094984 :BAN00020: 20 1.074857 1.145545 0.04094984 :BAN00021: 21 1.116424 1.145545 0.00000000 :BAN00022: 22 1.116424 1.145545 0.00000000 :BAN00023: 23 1.174372 1.202605 0.00000000 :BAN00024: 24 1.174372 1.202605 0.00000000 :BAN00025: 25 1.189768 1.223842 0.00000000 Energy to separate low and high energystates: 0.60132 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59469 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00324 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.520845 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0476 5.2626 0.7770 2.4241 0.0000 0.0000 0.0000 0.4054 0.3918 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9656 -2.0341 4.9923 -0.2961 0.0952 0.3281 0.0329 0.3661 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7838 0.2702 0.8892 0.6818 0.8794 2.3913 1.0521 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.348234 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5310 2.6759 0.1069 0.0254 0.0000 0.0000 0.0000 0.0663 0.0693 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4741 0.2969 0.1763 -0.1087 0.0413 -0.2329 0.0118 -0.3187 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0568 0.8745 2.4995 0.8634 0.0656 0.9838 0.0136 0.9713 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.429152666 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.63800232291 = 10.1955117439 sum_i Sigma_oo(i)*n(i)/2= 11.2783377573 *n/2= 11.6826755473 :EORB -0.297278024901 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.670418127 Ry :2S 001: 2S -1588.118934662 Ry :2PP001: 2P* -1531.012253676 Ry :2P 001: 2P -1249.669557822 Ry :3S 001: 3S -399.845245447 Ry :3PP001: 3P* -373.967207457 Ry :3P 001: 3P -309.144745156 Ry :3DD001: 3D* -268.299435912 Ry :3D 001: 3D -255.152861911 Ry :4S 001: 4S -100.838475085 Ry :4PP001: 4P* -89.199954148 Ry :4P 001: 4P -72.292531067 Ry :4DD001: 4D* -53.796077537 Ry :4D 001: 4D -50.688361741 Ry :5S 001: 5S -21.345624711 Ry :5PP001: 5P* -16.830816334 Ry :5P 001: 5P -12.819341237 Ry :4FF001: 4F* -26.378475890 Ry :4F 001: 4F -25.568816094 Ry :5DD001: 5D* -6.222136069 Ry :5D 001: 5D -5.625919866 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.371126492 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3540.015076 0.000000 7225978.232310 7229518.247386 :RTO002: 2 5.127896 0.000000 122.797489 127.925385 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1309038 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5178100 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3482338 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99695 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1338761 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5181569 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479670 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005339 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002149 :DIS : CHARGE DISTANCE ( 0.0005339 for atom 1 spin 1) 0.0003744 :BIG check (qbig,qrms,qtot) 0.178D-03 0.288D-03 0.374D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.31223 DISTAN 0.0001515 :CHARG: CLM CHARGE TOTAL 15.84208 DISTAN 0.0001256 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.3360 Expected 0.1359 Next 0.3831 All 0.1323 :INFO : Bounds 0.140D+00 0.200D+00 0.261D+00 0.140D+00 :DIRM : MEMORY 8/8 RESCALE 4.090 RED 0.336 PRED 0.136 NEXT 0.383 :INFO : DMIXM and Projections 0.140D+00 0.383D+00 :DIRP : |BROYD|= 0.196D-02 |PRATT|= 0.621D-03 ANGLE= 12.5 DEGREES :DIRB : |BROYD|= 0.358D-02 |PRATT|= 0.994D-03 ANGLE= 63.7 DEGREES MSEC1 MIXING SCHEME WITH 0.140 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1337846 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5183649 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3478505 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.202295 ------- UC.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61446E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97864E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1026188E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1026188E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1159986E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1159986E-02 :DEN : DENSITY INTEGRALS = -20811.348777 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.19272 -4.19272 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60431 -4.19272 -1.41159 v5,v5c,v5x -5.60431 -4.19272 -1.41159 :VZERY:v0,v0c,v0x -0.90812 0.00000 -0.90812 v5,v5c,v5x -0.90812 0.00000 -0.90812 :VZERX:v0,v0c,v0x -0.90812 0.00000 -0.90812 v5,v5c,v5x -0.90812 0.00000 -0.90812 ------- UC.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)= -2.1230 E(BOTTOM)= -2.504 E(TOP)= -1.742 LOCAL ORBITAL :E1_0001: E( 1)= -0.1890 E(BOTTOM)= -1.006 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8350 E(BOTTOM)= 0.835 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3820 E(BOTTOM)= -0.382 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0889131 -0.2106189 -0.2106189 -0.2106189 0.2284528 :EIG00006: 0.9101899 0.9101899 0.9101899 1.0660950 1.1574031 :EIG00011: 1.1574031 1.1574031 1.2251281 1.2251281 1.2251281 :EIG00016: 1.3675771 1.3675771 1.4068664 1.4068664 1.4068664 :EIG00021: 1.4238017 1.9509172 3.0307413 3.0307413 3.0307413 :EIG00026: 3.0700941 3.0700941 3.0700941 3.2974193 3.2974193 :EIG00031: 3.5045997 3.7316631 3.7316631 3.7316631 3.9722896 :EIG00036: 3.9722896 3.9722896 4.1027255 4.1027255 4.4652010 :EIG00041: 4.4652010 4.4652010 4.6043921 4.6043921 4.6043921 :EIG00046: 4.7507065 4.7507065 4.7507065 4.8660119 5.0862856 :EIG00051: 5.0862856 5.1369571 5.1369571 5.1369571 5.3129106 :EIG00056: 5.3129106 5.3129106 5.3209119 5.3412423 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0889131 -2.0889131 -0.6071993 -0.6071993 -0.0375335 -0.0375335 -0.0375335 -0.0375335 0.2284528 0.2284528 0.9064455 0.9064455 0.9121863 0.9121863 0.9121863 0.9121863 1.0610656 1.0610656 1.1455715 1.1455715 1.1455715 1.1455715 1.1743962 1.1743962 1.2196745 1.2196745 1.2265298 1.2265298 1.2265298 1.2265298 1.3696784 1.3696784 1.3696784 1.3696784 1.4052842 1.4052842 1.4052842 1.4052842 1.4212916 1.4212916 1.4238017 1.4238017 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.228453 0.526526 1.00000000 :BAN00011: 11 0.651310 0.906446 1.00000000 :BAN00012: 12 0.651310 0.906446 1.00000000 :BAN00013: 13 0.792314 0.957203 1.00000000 :BAN00014: 14 0.792314 0.957203 1.00000000 :BAN00015: 15 0.800986 1.041439 1.00000000 :BAN00016: 16 0.800986 1.041439 1.00000000 :BAN00017: 17 0.956413 1.109887 0.95907170 :BAN00018: 18 0.956413 1.109887 0.95907170 :BAN00019: 19 1.074942 1.145572 0.04092829 :BAN00020: 20 1.074942 1.145572 0.04092829 :BAN00021: 21 1.116551 1.145572 0.00000000 :BAN00022: 22 1.116551 1.145572 0.00000000 :BAN00023: 23 1.174396 1.202714 0.00000000 :BAN00024: 24 1.174396 1.202714 0.00000000 :BAN00025: 25 1.189906 1.223997 0.00000000 Energy to separate low and high energystates: 0.60131 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59480 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00335 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.519422 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0476 5.2626 0.7771 2.4227 0.0000 0.0000 0.0000 0.4054 0.3919 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9656 -2.0339 4.9922 -0.2960 0.0952 0.3281 0.0329 0.3660 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7839 0.2704 0.8892 0.6819 0.8794 2.3898 1.0522 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.349272 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5310 2.6768 0.1069 0.0254 0.0000 0.0000 0.0000 0.0663 0.0694 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4742 0.2969 0.1764 -0.1086 0.0413 -0.2328 0.0118 -0.3186 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0568 0.8745 2.5004 0.8634 0.0656 0.9839 0.0136 0.9713 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.430570430 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.63777027087 = 10.1951918771 sum_i Sigma_oo(i)*n(i)/2= 11.2768961953 *n/2= 11.6910553997 :EORB -0.297910988263 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.670371987 Ry :2S 001: 2S -1588.118871904 Ry :2PP001: 2P* -1531.012195357 Ry :2P 001: 2P -1249.669495164 Ry :3S 001: 3S -399.845134777 Ry :3PP001: 3P* -373.967101677 Ry :3P 001: 3P -309.144628740 Ry :3DD001: 3D* -268.299332208 Ry :3D 001: 3D -255.152755157 Ry :4S 001: 4S -100.838269892 Ry :4PP001: 4P* -89.199750237 Ry :4P 001: 4P -72.292313177 Ry :4DD001: 4D* -53.795862668 Ry :4D 001: 4D -50.688143181 Ry :5S 001: 5S -21.345376514 Ry :5PP001: 5P* -16.830570664 Ry :5P 001: 5P -12.819103129 Ry :4FF001: 4F* -26.378264978 Ry :4F 001: 4F -25.568603310 Ry :5DD001: 5D* -6.221910507 Ry :5D 001: 5D -5.625698110 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.371252861 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3539.936612 0.000000 7225978.321421 7229518.258033 :RTO002: 2 5.128250 0.000000 122.797528 127.925778 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1312893 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5163864 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3492716 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99695 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1337846 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5183649 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3478505 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017488 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010796 :DIS : CHARGE DISTANCE ( 0.0017488 for atom 1 spin 1) 0.0014142 :BIG check (qbig,qrms,qtot) 0.583D-03 0.103D-02 0.141D-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 11.31360 DISTAN 0.0000901 :CHARG: CLM CHARGE TOTAL 15.84208 DISTAN 0.0003969 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 2.2738 Expected 0.3831 Next 0.1092 All 2.5034 :INFO : Bounds 0.699D-01 0.200D+00 0.916D+00 0.699D-01 :DIRM : MEMORY 8/8 RESCALE 4.050 RED 2.274 PRED 0.383 NEXT 0.109 :INFO : DMIXM and Projections 0.699D-01 0.109D+00 :DIRP : |BROYD|= 0.563D-03 |PRATT|= 0.183D-03 ANGLE= 37.6 DEGREES :DIRB : |BROYD|= 0.986D-03 |PRATT|= 0.124D-02 ANGLE= 50.7 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1338115 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5183102 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3478783 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.202487 ------- UC.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61446E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97865E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1026057E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1026057E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160077E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160077E-02 :DEN : DENSITY INTEGRALS = -20811.346954 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.19275 -4.19275 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60435 -4.19275 -1.41160 v5,v5c,v5x -5.60435 -4.19275 -1.41160 :VZERY:v0,v0c,v0x -0.90812 0.00000 -0.90812 v5,v5c,v5x -0.90812 0.00000 -0.90812 :VZERX:v0,v0c,v0x -0.90812 0.00000 -0.90812 v5,v5c,v5x -0.90812 0.00000 -0.90812 ------- UC.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)= -2.1230 E(BOTTOM)= -2.504 E(TOP)= -1.742 LOCAL ORBITAL :E1_0001: E( 1)= -0.1890 E(BOTTOM)= -1.006 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8350 E(BOTTOM)= 0.835 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3820 E(BOTTOM)= -0.382 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0889339 -0.2106326 -0.2106326 -0.2106326 0.2284639 :EIG00006: 0.9101913 0.9101913 0.9101913 1.0660777 1.1574027 :EIG00011: 1.1574027 1.1574027 1.2251024 1.2251024 1.2251024 :EIG00016: 1.3675760 1.3675760 1.4068550 1.4068550 1.4068550 :EIG00021: 1.4238095 1.9509099 3.0307405 3.0307405 3.0307405 :EIG00026: 3.0700964 3.0700964 3.0700964 3.2974195 3.2974195 :EIG00031: 3.5046035 3.7316672 3.7316672 3.7316672 3.9722904 :EIG00036: 3.9722904 3.9722904 4.1027283 4.1027283 4.4652013 :EIG00041: 4.4652013 4.4652013 4.6043907 4.6043907 4.6043907 :EIG00046: 4.7507106 4.7507106 4.7507106 4.8660136 5.0862897 :EIG00051: 5.0862897 5.1369627 5.1369627 5.1369627 5.3129184 :EIG00056: 5.3129184 5.3129184 5.3209211 5.3412431 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0889339 -2.0889339 -0.6072159 -0.6072159 -0.0375458 -0.0375458 -0.0375458 -0.0375458 0.2284639 0.2284639 0.9064488 0.9064488 0.9121864 0.9121864 0.9121864 0.9121864 1.0610479 1.0610479 1.1455708 1.1455708 1.1455708 1.1455708 1.1743960 1.1743960 1.2196493 1.2196493 1.2265049 1.2265049 1.2265049 1.2265049 1.3696774 1.3696774 1.3696774 1.3696774 1.4052730 1.4052730 1.4052730 1.4052730 1.4212790 1.4212790 1.4238095 1.4238095 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.228464 0.526534 1.00000000 :BAN00011: 11 0.651316 0.906449 1.00000000 :BAN00012: 12 0.651316 0.906449 1.00000000 :BAN00013: 13 0.792323 0.957208 1.00000000 :BAN00014: 14 0.792323 0.957208 1.00000000 :BAN00015: 15 0.800996 1.041442 1.00000000 :BAN00016: 16 0.800996 1.041442 1.00000000 :BAN00017: 17 0.956411 1.109867 0.95906805 :BAN00018: 18 0.956411 1.109867 0.95906805 :BAN00019: 19 1.074931 1.145571 0.04093195 :BAN00020: 20 1.074931 1.145571 0.04093195 :BAN00021: 21 1.116532 1.145571 0.00000000 :BAN00022: 22 1.116532 1.145571 0.00000000 :BAN00023: 23 1.174396 1.202698 0.00000000 :BAN00024: 24 1.174396 1.202698 0.00000000 :BAN00025: 25 1.189885 1.223972 0.00000000 Energy to separate low and high energystates: 0.60132 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59478 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00325 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.520789 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0476 5.2625 0.7769 2.4243 0.0000 0.0000 0.0000 0.4054 0.3917 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9656 -2.0340 4.9922 -0.2960 0.0952 0.3281 0.0329 0.3660 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7843 0.2702 0.8893 0.6817 0.8793 2.3914 1.0524 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.348555 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5310 2.6761 0.1069 0.0254 0.0000 0.0000 0.0000 0.0663 0.0693 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4742 0.2969 0.1764 -0.1086 0.0413 -0.2328 0.0118 -0.3186 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0568 0.8745 2.4998 0.8634 0.0655 0.9840 0.0136 0.9716 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.432168386 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.64176861956 = 10.1983760115 sum_i Sigma_oo(i)*n(i)/2= 11.2827884376 *n/2= 11.7002453644 :EORB -0.298292565035 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.670363023 Ry :2S 001: 2S -1588.118872650 Ry :2PP001: 2P* -1531.012193689 Ry :2P 001: 2P -1249.669495764 Ry :3S 001: 3S -399.845150493 Ry :3PP001: 3P* -373.967116227 Ry :3P 001: 3P -309.144645267 Ry :3DD001: 3D* -268.299346357 Ry :3D 001: 3D -255.152770008 Ry :4S 001: 4S -100.838295681 Ry :4PP001: 4P* -89.199775856 Ry :4P 001: 4P -72.292340196 Ry :4DD001: 4D* -53.795889511 Ry :4D 001: 4D -50.688170461 Ry :5S 001: 5S -21.345412613 Ry :5PP001: 5P* -16.830606807 Ry :5P 001: 5P -12.819139367 Ry :4FF001: 4F* -26.378292531 Ry :4F 001: 4F -25.568631071 Ry :5DD001: 5D* -6.221945613 Ry :5D 001: 5D -5.625732856 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.371230537 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3539.937317 0.000000 7225978.298256 7229518.235573 :RTO002: 2 5.128230 0.000000 122.797528 127.925757 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1306382 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5177537 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3485553 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99695 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1338115 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5183102 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3478783 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004896 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005163 :DIS : CHARGE DISTANCE ( 0.0005163 for atom 2 spin 1) 0.0005029 :BIG check (qbig,qrms,qtot) 0.172D-03 0.356D-03 0.503D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.31401 DISTAN 0.0000660 :CHARG: CLM CHARGE TOTAL 15.84208 DISTAN 0.0001445 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.5784 Expected 0.1092 Next 0.2941 All 0.3751 :INFO : Bounds 0.140D+00 0.200D+00 0.340D+00 0.140D+00 :DIRM : MEMORY 8/8 RESCALE 3.879 RED 0.578 PRED 0.109 NEXT 0.294 :INFO : DMIXM and Projections 0.140D+00 0.294D+00 :DIRP : |BROYD|= 0.282D-03 |PRATT|= 0.257D-03 ANGLE= 28.7 DEGREES :DIRB : |BROYD|= 0.686D-03 |PRATT|= 0.929D-03 ANGLE= 31.6 DEGREES MSEC1 MIXING SCHEME WITH 0.140 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1338250 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5182616 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479134 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.201165 ------- UC.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61446E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97866E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1026027E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1026027E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160127E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160127E-02 :DEN : DENSITY INTEGRALS = -20811.343951 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.19277 -4.19277 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60438 -4.19277 -1.41161 v5,v5c,v5x -5.60438 -4.19277 -1.41161 :VZERY:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 :VZERX:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 ------- UC.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)= -2.1230 E(BOTTOM)= -2.504 E(TOP)= -1.742 LOCAL ORBITAL :E1_0001: E( 1)= -0.1890 E(BOTTOM)= -1.006 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8350 E(BOTTOM)= 0.835 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3820 E(BOTTOM)= -0.382 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0889577 -0.2106490 -0.2106490 -0.2106490 0.2284763 :EIG00006: 0.9101929 0.9101929 0.9101929 1.0660574 1.1574000 :EIG00011: 1.1574000 1.1574000 1.2250728 1.2250728 1.2250728 :EIG00016: 1.3675729 1.3675729 1.4068422 1.4068422 1.4068422 :EIG00021: 1.4238175 1.9508995 3.0307382 3.0307382 3.0307382 :EIG00026: 3.0700972 3.0700972 3.0700972 3.2974176 3.2974176 :EIG00031: 3.5046058 3.7316716 3.7316716 3.7316716 3.9722891 :EIG00036: 3.9722891 3.9722891 4.1027306 4.1027306 4.4651997 :EIG00041: 4.4651997 4.4651997 4.6043873 4.6043873 4.6043873 :EIG00046: 4.7507136 4.7507136 4.7507136 4.8660144 5.0862919 :EIG00051: 5.0862919 5.1369671 5.1369671 5.1369671 5.3129250 :EIG00056: 5.3129250 5.3129250 5.3209292 5.3412418 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0889577 -2.0889577 -0.6072353 -0.6072353 -0.0375606 -0.0375606 -0.0375606 -0.0375606 0.2284763 0.2284763 0.9064526 0.9064526 0.9121863 0.9121863 0.9121863 0.9121863 1.0610270 1.0610270 1.1455680 1.1455680 1.1455680 1.1455680 1.1743936 1.1743936 1.2196201 1.2196201 1.2264761 1.2264761 1.2264761 1.2264761 1.3696744 1.3696744 1.3696744 1.3696744 1.4052605 1.4052605 1.4052605 1.4052605 1.4212649 1.4212649 1.4238175 1.4238175 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.228476 0.526544 1.00000000 :BAN00011: 11 0.651323 0.906453 1.00000000 :BAN00012: 12 0.651323 0.906453 1.00000000 :BAN00013: 13 0.792333 0.957213 1.00000000 :BAN00014: 14 0.792333 0.957213 1.00000000 :BAN00015: 15 0.801007 1.041444 1.00000000 :BAN00016: 16 0.801007 1.041444 1.00000000 :BAN00017: 17 0.956406 1.109844 0.95906342 :BAN00018: 18 0.956406 1.109844 0.95906342 :BAN00019: 19 1.074917 1.145568 0.04093658 :BAN00020: 20 1.074917 1.145568 0.04093658 :BAN00021: 21 1.116509 1.145568 0.00000000 :BAN00022: 22 1.116509 1.145568 0.00000000 :BAN00023: 23 1.174394 1.202679 0.00000000 :BAN00024: 24 1.174394 1.202679 0.00000000 :BAN00025: 25 1.189860 1.223944 0.00000000 Energy to separate low and high energystates: 0.60132 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59476 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00337 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.519530 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0476 5.2626 0.7772 2.4227 0.0000 0.0000 0.0000 0.4054 0.3920 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9656 -2.0340 4.9923 -0.2960 0.0952 0.3281 0.0329 0.3661 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7841 0.2704 0.8892 0.6820 0.8794 2.3898 1.0522 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.348964 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5310 2.6765 0.1069 0.0254 0.0000 0.0000 0.0000 0.0663 0.0694 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4742 0.2969 0.1764 -0.1086 0.0413 -0.2328 0.0118 -0.3186 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0568 0.8745 2.5002 0.8634 0.0656 0.9838 0.0136 0.9713 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.430446291 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.63749624749 = 10.1948485254 sum_i Sigma_oo(i)*n(i)/2= 11.2766849243 *n/2= 11.6836841902 :EORB -0.297389354656 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.670379109 Ry :2S 001: 2S -1588.118895119 Ry :2PP001: 2P* -1531.012214549 Ry :2P 001: 2P -1249.669518138 Ry :3S 001: 3S -399.845183675 Ry :3PP001: 3P* -373.967148535 Ry :3P 001: 3P -309.144679126 Ry :3DD001: 3D* -268.299378341 Ry :3D 001: 3D -255.152802521 Ry :4S 001: 4S -100.838337610 Ry :4PP001: 4P* -89.199817636 Ry :4P 001: 4P -72.292383056 Ry :4DD001: 4D* -53.795932158 Ry :4D 001: 4D -50.688213418 Ry :5S 001: 5S -21.345458735 Ry :5PP001: 5P* -16.830652512 Ry :5P 001: 5P -12.819183849 Ry :4FF001: 4F* -26.378335448 Ry :4F 001: 4F -25.568674140 Ry :5DD001: 5D* -6.221987799 Ry :5D 001: 5D -5.625774344 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.371194293 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3539.963018 0.000000 7225978.285173 7229518.248191 :RTO002: 2 5.128085 0.000000 122.797516 127.925601 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1314888 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5164951 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3489635 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99695 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1338250 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5182616 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479134 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016060 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007989 :DIS : CHARGE DISTANCE ( 0.0016060 for atom 1 spin 1) 0.0012025 :BIG check (qbig,qrms,qtot) 0.535D-03 0.897D-03 0.120D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.31421 DISTAN 0.0000642 :CHARG: CLM CHARGE TOTAL 15.84208 DISTAN 0.0003501 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 1.8460 Expected 0.2941 Next 0.0801 All 2.3390 :INFO : Bounds 0.699D-01 0.200D+00 0.125D+01 0.699D-01 :DIRM : MEMORY 8/8 RESCALE 4.000 RED 1.846 PRED 0.294 NEXT 0.080 :INFO : DMIXM and Projections 0.699D-01 0.801D-01 :DIRP : |BROYD|= 0.931D-03 |PRATT|= 0.129D-03 ANGLE= 41.8 DEGREES :DIRB : |BROYD|= 0.145D-02 |PRATT|= 0.109D-02 ANGLE= 60.0 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1338380 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5182080 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479540 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.201855 ------- UC.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61447E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97868E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025781E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025781E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160272E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160272E-02 :DEN : DENSITY INTEGRALS = -20811.342116 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.19280 -4.19280 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60442 -4.19280 -1.41162 v5,v5c,v5x -5.60442 -4.19280 -1.41162 :VZERY:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 :VZERX:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 ------- UC.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)= -2.1230 E(BOTTOM)= -2.504 E(TOP)= -1.742 LOCAL ORBITAL :E1_0001: E( 1)= -0.1890 E(BOTTOM)= -1.006 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8350 E(BOTTOM)= 0.835 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3820 E(BOTTOM)= -0.382 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0889794 -0.2106627 -0.2106627 -0.2106627 0.2284918 :EIG00006: 0.9101974 0.9101974 0.9101974 1.0660375 1.1573999 :EIG00011: 1.1573999 1.1573999 1.2250447 1.2250447 1.2250447 :EIG00016: 1.3675738 1.3675738 1.4068324 1.4068324 1.4068324 :EIG00021: 1.4238276 1.9508900 3.0307381 3.0307381 3.0307381 :EIG00026: 3.0701003 3.0701003 3.0701003 3.2974184 3.2974184 :EIG00031: 3.5046111 3.7316794 3.7316794 3.7316794 3.9722911 :EIG00036: 3.9722911 3.9722911 4.1027369 4.1027369 4.4652020 :EIG00041: 4.4652020 4.4652020 4.6043860 4.6043860 4.6043860 :EIG00046: 4.7507193 4.7507193 4.7507193 4.8660184 5.0862961 :EIG00051: 5.0862961 5.1369746 5.1369746 5.1369746 5.3129341 :EIG00056: 5.3129341 5.3129341 5.3209397 5.3412436 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0889794 -2.0889794 -0.6072522 -0.6072522 -0.0375725 -0.0375725 -0.0375725 -0.0375725 0.2284918 0.2284918 0.9064594 0.9064594 0.9121891 0.9121891 0.9121891 0.9121891 1.0610066 1.0610066 1.1455677 1.1455677 1.1455677 1.1455677 1.1743937 1.1743937 1.2195924 1.2195924 1.2264490 1.2264490 1.2264490 1.2264490 1.3696754 1.3696754 1.3696754 1.3696754 1.4052509 1.4052509 1.4052509 1.4052509 1.4212536 1.4212536 1.4238276 1.4238276 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.228492 0.526557 1.00000000 :BAN00011: 11 0.651331 0.906459 1.00000000 :BAN00012: 12 0.651331 0.906459 1.00000000 :BAN00013: 13 0.792347 0.957220 1.00000000 :BAN00014: 14 0.792347 0.957220 1.00000000 :BAN00015: 15 0.801021 1.041449 1.00000000 :BAN00016: 16 0.801021 1.041449 1.00000000 :BAN00017: 17 0.956404 1.109823 0.95905924 :BAN00018: 18 0.956404 1.109823 0.95905924 :BAN00019: 19 1.074906 1.145568 0.04094076 :BAN00020: 20 1.074906 1.145568 0.04094076 :BAN00021: 21 1.116488 1.145568 0.00000000 :BAN00022: 22 1.116488 1.145568 0.00000000 :BAN00023: 23 1.174394 1.202661 0.00000000 :BAN00024: 24 1.174394 1.202661 0.00000000 :BAN00025: 25 1.189838 1.223917 0.00000000 Energy to separate low and high energystates: 0.60133 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59475 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00338 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.519671 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0476 5.2626 0.7772 2.4228 0.0000 0.0000 0.0000 0.4053 0.3921 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9656 -2.0340 4.9923 -0.2961 0.0952 0.3281 0.0329 0.3661 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7839 0.2703 0.8892 0.6820 0.8794 2.3899 1.0520 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.348423 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5310 2.6760 0.1070 0.0254 0.0000 0.0000 0.0000 0.0663 0.0694 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4741 0.2969 0.1763 -0.1086 0.0413 -0.2328 0.0118 -0.3186 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0568 0.8744 2.4996 0.8635 0.0656 0.9838 0.0136 0.9711 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.429701158 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.63585648756 = 10.1925202805 sum_i Sigma_oo(i)*n(i)/2= 11.2743176319 *n/2= 11.7100062586 :EORB -0.299444511309 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.670351949 Ry :2S 001: 2S -1588.118881861 Ry :2PP001: 2P* -1531.012197785 Ry :2P 001: 2P -1249.669504671 Ry :3S 001: 3S -399.845194256 Ry :3PP001: 3P* -373.967157119 Ry :3P 001: 3P -309.144691306 Ry :3DD001: 3D* -268.299386178 Ry :3D 001: 3D -255.152811558 Ry :4S 001: 4S -100.838368871 Ry :4PP001: 4P* -89.199848557 Ry :4P 001: 4P -72.292416483 Ry :4DD001: 4D* -53.795965120 Ry :4D 001: 4D -50.688247109 Ry :5S 001: 5S -21.345502714 Ry :5PP001: 5P* -16.830696215 Ry :5P 001: 5P -12.819226804 Ry :4FF001: 4F* -26.378369033 Ry :4F 001: 4F -25.568708094 Ry :5DD001: 5D* -6.222028540 Ry :5D 001: 5D -5.625814421 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.371161056 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3539.975576 0.000000 7225978.250430 7229518.226005 :RTO002: 2 5.127885 0.000000 122.797515 127.925400 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1318891 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5166358 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3484226 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99695 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1338380 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5182080 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479540 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015115 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003633 :DIS : CHARGE DISTANCE ( 0.0015115 for atom 1 spin 1) 0.0009374 :BIG check (qbig,qrms,qtot) 0.504D-03 0.777D-03 0.937D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.31489 DISTAN 0.0000559 :CHARG: CLM CHARGE TOTAL 15.84208 DISTAN 0.0003134 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 0.8831 Expected 0.0801 Next 0.0976 All 0.8949 :INFO : Bounds 0.781D-01 0.200D+00 0.102D+01 0.781D-01 :DIRM : MEMORY 8/8 RESCALE 4.152 RED 0.883 PRED 0.080 NEXT 0.098 :INFO : DMIXM and Projections 0.781D-01 0.976D-01 :DIRP : |BROYD|= 0.631D-04 |PRATT|= 0.130D-03 ANGLE= 59.9 DEGREES :DIRB : |BROYD|= 0.210D-03 |PRATT|= 0.109D-02 ANGLE= 123.8 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1338345 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5182236 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479420 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.204574 ------- UC.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61447E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97868E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025778E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025778E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160289E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160289E-02 :DEN : DENSITY INTEGRALS = -20811.342719 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.19280 -4.19280 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60442 -4.19280 -1.41162 v5,v5c,v5x -5.60442 -4.19280 -1.41162 :VZERY:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 :VZERX:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 ------- UC.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)= -2.1230 E(BOTTOM)= -2.504 E(TOP)= -1.742 LOCAL ORBITAL :E1_0001: E( 1)= -0.1890 E(BOTTOM)= -1.006 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8350 E(BOTTOM)= 0.835 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3820 E(BOTTOM)= -0.382 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0889718 -0.2106571 -0.2106571 -0.2106571 0.2284882 :EIG00006: 0.9101972 0.9101972 0.9101972 1.0660434 1.1574011 :EIG00011: 1.1574011 1.1574011 1.2250537 1.2250537 1.2250537 :EIG00016: 1.3675755 1.3675755 1.4068365 1.4068365 1.4068365 :EIG00021: 1.4238253 1.9508929 3.0307390 3.0307390 3.0307390 :EIG00026: 3.0701001 3.0701001 3.0701001 3.2974195 3.2974195 :EIG00031: 3.5046109 3.7316784 3.7316784 3.7316784 3.9722918 :EIG00036: 3.9722918 3.9722918 4.1027366 4.1027366 4.4652034 :EIG00041: 4.4652034 4.4652034 4.6043873 4.6043873 4.6043873 :EIG00046: 4.7507188 4.7507188 4.7507188 4.8660186 5.0862958 :EIG00051: 5.0862958 5.1369737 5.1369737 5.1369737 5.3129323 :EIG00056: 5.3129323 5.3129323 5.3209374 5.3412445 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0889718 -2.0889718 -0.6072458 -0.6072458 -0.0375675 -0.0375675 -0.0375675 -0.0375675 0.2284882 0.2284882 0.9064585 0.9064585 0.9121894 0.9121894 0.9121894 0.9121894 1.0610127 1.0610127 1.1455689 1.1455689 1.1455689 1.1455689 1.1743948 1.1743948 1.2196013 1.2196013 1.2264577 1.2264577 1.2264577 1.2264577 1.3696770 1.3696770 1.3696770 1.3696770 1.4052550 1.4052550 1.4052550 1.4052550 1.4212582 1.4212582 1.4238253 1.4238253 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.228488 0.526554 1.00000000 :BAN00011: 11 0.651330 0.906459 1.00000000 :BAN00012: 12 0.651330 0.906459 1.00000000 :BAN00013: 13 0.792344 0.957219 1.00000000 :BAN00014: 14 0.792344 0.957219 1.00000000 :BAN00015: 15 0.801018 1.041448 1.00000000 :BAN00016: 16 0.801018 1.041448 1.00000000 :BAN00017: 17 0.956406 1.109830 0.95906085 :BAN00018: 18 0.956406 1.109830 0.95906085 :BAN00019: 19 1.074910 1.145569 0.04093915 :BAN00020: 20 1.074910 1.145569 0.04093915 :BAN00021: 21 1.116495 1.145569 0.00000000 :BAN00022: 22 1.116495 1.145569 0.00000000 :BAN00023: 23 1.174395 1.202667 0.00000000 :BAN00024: 24 1.174395 1.202667 0.00000000 :BAN00025: 25 1.189846 1.223925 0.00000000 Energy to separate low and high energystates: 0.60133 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59475 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00348 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.518759 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0476 5.2627 0.7774 2.4216 0.0000 0.0000 0.0000 0.4054 0.3922 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9656 -2.0340 4.9923 -0.2960 0.0952 0.3281 0.0329 0.3661 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7838 0.2704 0.8892 0.6821 0.8794 2.3887 1.0518 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.349223 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5310 2.6767 0.1070 0.0254 0.0000 0.0000 0.0000 0.0663 0.0694 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4741 0.2969 0.1764 -0.1086 0.0413 -0.2328 0.0118 -0.3186 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0568 0.8744 2.5004 0.8635 0.0656 0.9837 0.0136 0.9710 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.428085668 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.64042536353 = 10.195708079 sum_i Sigma_oo(i)*n(i)/2= 11.2794575862 *n/2= 11.6954151553 :EORB -0.298036278686 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.670352594 Ry :2S 001: 2S -1588.118880749 Ry :2PP001: 2P* -1531.012197110 Ry :2P 001: 2P -1249.669503578 Ry :3S 001: 3S -399.845189983 Ry :3PP001: 3P* -373.967153115 Ry :3P 001: 3P -309.144686782 Ry :3DD001: 3D* -268.299382270 Ry :3D 001: 3D -255.152807482 Ry :4S 001: 4S -100.838360594 Ry :4PP001: 4P* -89.199840335 Ry :4P 001: 4P -72.292407573 Ry :4DD001: 4D* -53.795956317 Ry :4D 001: 4D -50.688238111 Ry :5S 001: 5S -21.345490566 Ry :5PP001: 5P* -16.830684043 Ry :5P 001: 5P -12.819214588 Ry :4FF001: 4F* -26.378360246 Ry :4F 001: 4F -25.568699214 Ry :5DD001: 5D* -6.222016627 Ry :5D 001: 5D -5.625802609 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.371171911 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3539.982376 0.000000 7225978.257075 7229518.239450 :RTO002: 2 5.128057 0.000000 122.797518 127.925575 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1320007 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5157242 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3492225 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99695 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1338345 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5182236 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479420 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022718 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009774 :DIS : CHARGE DISTANCE ( 0.0022718 for atom 1 spin 1) 0.0016246 :BIG check (qbig,qrms,qtot) 0.757D-03 0.124D-02 0.162D-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 11.31493 DISTAN 0.0000620 :CHARG: CLM CHARGE TOTAL 15.84208 DISTAN 0.0004803 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 1.3374 Expected 0.0976 Next 0.0657 All 1.5268 :INFO : Bounds 0.511D-01 0.200D+00 0.152D+01 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 4.214 RED 1.337 PRED 0.098 NEXT 0.066 :INFO : DMIXM and Projections 0.511D-01 0.657D-01 :DIRP : |BROYD|= 0.143D-03 |PRATT|= 0.959D-04 ANGLE= 118.8 DEGREES :DIRB : |BROYD|= 0.290D-03 |PRATT|= 0.109D-02 ANGLE= 137.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1338323 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5182451 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479226 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.204827 ------- UC.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61447E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97867E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025797E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025797E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160267E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160267E-02 :DEN : DENSITY INTEGRALS = -20811.344957 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.19279 -4.19279 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60441 -4.19279 -1.41162 v5,v5c,v5x -5.60441 -4.19279 -1.41162 :VZERY:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 :VZERX:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 ------- UC.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)= -2.1230 E(BOTTOM)= -2.504 E(TOP)= -1.742 LOCAL ORBITAL :E1_0001: E( 1)= -0.1890 E(BOTTOM)= -1.006 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8350 E(BOTTOM)= 0.835 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3820 E(BOTTOM)= -0.382 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0889600 -0.2106490 -0.2106490 -0.2106490 0.2284817 :EIG00006: 0.9101961 0.9101961 0.9101961 1.0660540 1.1574027 :EIG00011: 1.1574027 1.1574027 1.2250686 1.2250686 1.2250686 :EIG00016: 1.3675772 1.3675772 1.4068425 1.4068425 1.4068425 :EIG00021: 1.4238214 1.9508988 3.0307404 3.0307404 3.0307404 :EIG00026: 3.0701001 3.0701001 3.0701001 3.2974207 3.2974207 :EIG00031: 3.5046101 3.7316759 3.7316759 3.7316759 3.9722928 :EIG00036: 3.9722928 3.9722928 4.1027354 4.1027354 4.4652043 :EIG00041: 4.4652043 4.4652043 4.6043895 4.6043895 4.6043895 :EIG00046: 4.7507173 4.7507173 4.7507173 4.8660182 5.0862952 :EIG00051: 5.0862952 5.1369719 5.1369719 5.1369719 5.3129294 :EIG00056: 5.3129294 5.3129294 5.3209338 5.3412454 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0889600 -2.0889600 -0.6072362 -0.6072362 -0.0375601 -0.0375601 -0.0375601 -0.0375601 0.2284817 0.2284817 0.9064563 0.9064563 0.9121892 0.9121892 0.9121892 0.9121892 1.0610235 1.0610235 1.1455707 1.1455707 1.1455707 1.1455707 1.1743963 1.1743963 1.2196160 1.2196160 1.2264722 1.2264722 1.2264722 1.2264722 1.3696786 1.3696786 1.3696786 1.3696786 1.4052609 1.4052609 1.4052609 1.4052609 1.4212649 1.4212649 1.4238214 1.4238214 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.228482 0.526548 1.00000000 :BAN00011: 11 0.651327 0.906456 1.00000000 :BAN00012: 12 0.651327 0.906456 1.00000000 :BAN00013: 13 0.792339 0.957216 1.00000000 :BAN00014: 14 0.792339 0.957216 1.00000000 :BAN00015: 15 0.801012 1.041447 1.00000000 :BAN00016: 16 0.801012 1.041447 1.00000000 :BAN00017: 17 0.956408 1.109841 0.95906317 :BAN00018: 18 0.956408 1.109841 0.95906317 :BAN00019: 19 1.074917 1.145571 0.04093683 :BAN00020: 20 1.074917 1.145571 0.04093683 :BAN00021: 21 1.116506 1.145571 0.00000000 :BAN00022: 22 1.116506 1.145571 0.00000000 :BAN00023: 23 1.174396 1.202677 0.00000000 :BAN00024: 24 1.174396 1.202677 0.00000000 :BAN00025: 25 1.189859 1.223940 0.00000000 Energy to separate low and high energystates: 0.60133 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59476 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00330 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.520209 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0476 5.2626 0.7770 2.4235 0.0000 0.0000 0.0000 0.4054 0.3918 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9656 -2.0340 4.9923 -0.2960 0.0952 0.3281 0.0329 0.3661 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7840 0.2703 0.8892 0.6818 0.8794 2.3906 1.0522 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.348836 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5310 2.6764 0.1069 0.0254 0.0000 0.0000 0.0000 0.0663 0.0693 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4742 0.2969 0.1764 -0.1086 0.0413 -0.2328 0.0118 -0.3186 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0568 0.8745 2.5001 0.8634 0.0656 0.9839 0.0136 0.9714 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.430881057 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.64360269942 = 10.1987433616 sum_i Sigma_oo(i)*n(i)/2= 11.284663719 *n/2= 11.6767956558 :EORB -0.296434240693 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.670324802 Ry :2S 001: 2S -1588.118851836 Ry :2PP001: 2P* -1531.012168486 Ry :2P 001: 2P -1249.669474687 Ry :3S 001: 3S -399.845159367 Ry :3PP001: 3P* -373.967122624 Ry :3P 001: 3P -309.144656113 Ry :3DD001: 3D* -268.299351832 Ry :3D 001: 3D -255.152776974 Ry :4S 001: 4S -100.838330257 Ry :4PP001: 4P* -89.199810013 Ry :4P 001: 4P -72.292377565 Ry :4DD001: 4D* -53.795926309 Ry :4D 001: 4D -50.688208199 Ry :5S 001: 5S -21.345464489 Ry :5PP001: 5P* -16.830658456 Ry :5P 001: 5P -12.819190415 Ry :4FF001: 4F* -26.378330137 Ry :4F 001: 4F -25.568669150 Ry :5DD001: 5D* -6.221994216 Ry :5D 001: 5D -5.625780721 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.371193522 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3539.970480 0.000000 7225978.253613 7229518.224093 :RTO002: 2 5.128135 0.000000 122.797526 127.925661 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1309378 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5171738 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3488358 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99695 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1338323 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5182451 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479226 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009004 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006946 :DIS : CHARGE DISTANCE ( 0.0009004 for atom 1 spin 1) 0.0007975 :BIG check (qbig,qrms,qtot) 0.300D-03 0.569D-03 0.797D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.31483 DISTAN 0.0000473 :CHARG: CLM CHARGE TOTAL 15.84208 DISTAN 0.0002202 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.6296 Expected 0.0657 Next 0.1139 All 0.4617 :INFO : Bounds 0.102D+00 0.200D+00 0.878D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.241 RED 0.630 PRED 0.066 NEXT 0.114 :INFO : DMIXM and Projections 0.102D+00 0.114D+00 :DIRP : |BROYD|= 0.565D-03 |PRATT|= 0.147D-03 ANGLE= 53.5 DEGREES :DIRB : |BROYD|= 0.115D-02 |PRATT|= 0.101D-02 ANGLE= 42.7 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1338709 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5181592 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479699 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.200492 ------- UC.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61447E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97869E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025703E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025703E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160386E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160386E-02 :DEN : DENSITY INTEGRALS = -20811.339552 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.19283 -4.19283 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60446 -4.19283 -1.41163 v5,v5c,v5x -5.60446 -4.19283 -1.41163 :VZERY:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 :VZERX:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 ------- UC.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)= -2.1230 E(BOTTOM)= -2.504 E(TOP)= -1.742 LOCAL ORBITAL :E1_0001: E( 1)= -0.1890 E(BOTTOM)= -1.006 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8350 E(BOTTOM)= 0.835 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3820 E(BOTTOM)= -0.382 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0889997 -0.2106762 -0.2106762 -0.2106762 0.2284994 :EIG00006: 0.9101964 0.9101964 0.9101964 1.0660196 1.1573989 :EIG00011: 1.1573989 1.1573989 1.2250193 1.2250193 1.2250193 :EIG00016: 1.3675723 1.3675723 1.4068194 1.4068194 1.4068194 :EIG00021: 1.4238331 1.9508818 3.0307360 3.0307360 3.0307360 :EIG00026: 3.0701010 3.0701010 3.0701010 3.2974186 3.2974186 :EIG00031: 3.5046136 3.7316807 3.7316807 3.7316807 3.9722905 :EIG00036: 3.9722905 3.9722905 4.1027373 4.1027373 4.4652019 :EIG00041: 4.4652019 4.4652019 4.6043840 4.6043840 4.6043840 :EIG00046: 4.7507222 4.7507222 4.7507222 4.8660185 5.0862999 :EIG00051: 5.0862999 5.1369789 5.1369789 5.1369789 5.3129404 :EIG00056: 5.3129404 5.3129404 5.3209472 5.3412438 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0889997 -2.0889997 -0.6072684 -0.6072684 -0.0375847 -0.0375847 -0.0375847 -0.0375847 0.2284994 0.2284994 0.9064600 0.9064600 0.9121869 0.9121869 0.9121869 0.9121869 1.0609882 1.0609882 1.1455665 1.1455665 1.1455665 1.1455665 1.1743930 1.1743930 1.2195674 1.2195674 1.2264242 1.2264242 1.2264242 1.2264242 1.3696739 1.3696739 1.3696739 1.3696739 1.4052382 1.4052382 1.4052382 1.4052382 1.4212397 1.4212397 1.4238331 1.4238331 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.228499 0.526561 1.00000000 :BAN00011: 11 0.651336 0.906460 1.00000000 :BAN00012: 12 0.651336 0.906460 1.00000000 :BAN00013: 13 0.792353 0.957223 1.00000000 :BAN00014: 14 0.792353 0.957223 1.00000000 :BAN00015: 15 0.801028 1.041450 1.00000000 :BAN00016: 16 0.801028 1.041450 1.00000000 :BAN00017: 17 0.956401 1.109803 0.95905645 :BAN00018: 18 0.956401 1.109803 0.95905645 :BAN00019: 19 1.074894 1.145567 0.04094355 :BAN00020: 20 1.074894 1.145567 0.04094355 :BAN00021: 21 1.116468 1.145567 0.00000000 :BAN00022: 22 1.116468 1.145567 0.00000000 :BAN00023: 23 1.174393 1.202645 0.00000000 :BAN00024: 24 1.174393 1.202645 0.00000000 :BAN00025: 25 1.189818 1.223892 0.00000000 Energy to separate low and high energystates: 0.60134 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59473 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00337 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.519991 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0476 5.2626 0.7771 2.4232 0.0000 0.0000 0.0000 0.4053 0.3920 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9656 -2.0340 4.9923 -0.2961 0.0952 0.3281 0.0329 0.3661 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7838 0.2703 0.8892 0.6819 0.8794 2.3903 1.0521 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.348420 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5310 2.6760 0.1069 0.0254 0.0000 0.0000 0.0000 0.0663 0.0694 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4741 0.2969 0.1763 -0.1086 0.0413 -0.2329 0.0118 -0.3186 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0568 0.8745 2.4997 0.8635 0.0656 0.9838 0.0136 0.9713 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.429676385 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.63836861616 = 10.1945723299 sum_i Sigma_oo(i)*n(i)/2= 11.2773078736 *n/2= 11.6880767344 :EORB -0.297648082811 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.670363742 Ry :2S 001: 2S -1588.118900318 Ry :2PP001: 2P* -1531.012214570 Ry :2P 001: 2P -1249.669523021 Ry :3S 001: 3S -399.845222967 Ry :3PP001: 3P* -373.967185042 Ry :3P 001: 3P -309.144720534 Ry :3DD001: 3D* -268.299413822 Ry :3D 001: 3D -255.152839674 Ry :4S 001: 4S -100.838403445 Ry :4PP001: 4P* -89.199883019 Ry :4P 001: 4P -72.292451625 Ry :4DD001: 4D* -53.796000162 Ry :4D 001: 4D -50.688282367 Ry :5S 001: 5S -21.345541484 Ry :5PP001: 5P* -16.830734736 Ry :5P 001: 5P -12.819264583 Ry :4FF001: 4F* -26.378404600 Ry :4F 001: 4F -25.568743764 Ry :5DD001: 5D* -6.222064551 Ry :5D 001: 5D -5.625849889 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.371146636 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3539.992072 0.000000 7225978.238071 7229518.230143 :RTO002: 2 5.127911 0.000000 122.797515 127.925426 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1315714 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5169561 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3484200 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99695 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1338709 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5181592 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479699 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011296 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003450 :DIS : CHARGE DISTANCE ( 0.0011296 for atom 1 spin 1) 0.0007373 :BIG check (qbig,qrms,qtot) 0.377D-03 0.591D-03 0.737D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.31522 DISTAN 0.0000372 :CHARG: CLM CHARGE TOTAL 15.84208 DISTAN 0.0002369 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.9423 Expected 0.1139 Next 0.0666 All 1.0703 :INFO : Bounds 0.956D-01 0.200D+00 0.150D+01 0.956D-01 :DIRM : MEMORY 8/8 RESCALE 4.291 RED 0.942 PRED 0.114 NEXT 0.067 :INFO : DMIXM and Projections 0.956D-01 0.666D-01 :DIRP : |BROYD|= 0.265D-03 |PRATT|= 0.110D-03 ANGLE= 64.0 DEGREES :DIRB : |BROYD|= 0.618D-03 |PRATT|= 0.101D-02 ANGLE= 46.3 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1339120 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5181100 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479780 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.202678 ------- UC.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61447E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97870E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025667E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025667E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160480E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160480E-02 :DEN : DENSITY INTEGRALS = -20811.335596 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.19286 -4.19286 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60448 -4.19286 -1.41162 v5,v5c,v5x -5.60448 -4.19286 -1.41162 :VZERY:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 :VZERX:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 ------- UC.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)= -2.1230 E(BOTTOM)= -2.504 E(TOP)= -1.742 LOCAL ORBITAL :E1_0001: E( 1)= -0.1890 E(BOTTOM)= -1.006 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8350 E(BOTTOM)= 0.835 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3820 E(BOTTOM)= -0.382 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0890227 -0.2106921 -0.2106921 -0.2106921 0.2285041 :EIG00006: 0.9101923 0.9101923 0.9101923 1.0659987 1.1573966 :EIG00011: 1.1573966 1.1573966 1.2249904 1.2249904 1.2249904 :EIG00016: 1.3675688 1.3675688 1.4068026 1.4068026 1.4068026 :EIG00021: 1.4238364 1.9508715 3.0307317 3.0307317 3.0307317 :EIG00026: 3.0700997 3.0700997 3.0700997 3.2974177 3.2974177 :EIG00031: 3.5046142 3.7316788 3.7316788 3.7316788 3.9722877 :EIG00036: 3.9722877 3.9722877 4.1027344 4.1027344 4.4651999 :EIG00041: 4.4651999 4.4651999 4.6043801 4.6043801 4.6043801 :EIG00046: 4.7507234 4.7507234 4.7507234 4.8660161 5.0863028 :EIG00051: 5.0863028 5.1369813 5.1369813 5.1369813 5.3129452 :EIG00056: 5.3129452 5.3129452 5.3209535 5.3412425 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0890227 -2.0890227 -0.6072871 -0.6072871 -0.0375992 -0.0375992 -0.0375992 -0.0375992 0.2285041 0.2285041 0.9064576 0.9064576 0.9121816 0.9121816 0.9121816 0.9121816 1.0609668 1.0609668 1.1455640 1.1455640 1.1455640 1.1455640 1.1743909 1.1743909 1.2195390 1.2195390 1.2263960 1.2263960 1.2263960 1.2263960 1.3696704 1.3696704 1.3696704 1.3696704 1.4052215 1.4052215 1.4052215 1.4052215 1.4212220 1.4212220 1.4238364 1.4238364 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.228504 0.526562 1.00000000 :BAN00011: 11 0.651339 0.906458 1.00000000 :BAN00012: 12 0.651339 0.906458 1.00000000 :BAN00013: 13 0.792357 0.957223 1.00000000 :BAN00014: 14 0.792357 0.957223 1.00000000 :BAN00015: 15 0.801032 1.041448 1.00000000 :BAN00016: 16 0.801032 1.041448 1.00000000 :BAN00017: 17 0.956397 1.109780 0.95905393 :BAN00018: 18 0.956397 1.109780 0.95905393 :BAN00019: 19 1.074879 1.145564 0.04094607 :BAN00020: 20 1.074879 1.145564 0.04094607 :BAN00021: 21 1.116446 1.145564 0.00000000 :BAN00022: 22 1.116446 1.145564 0.00000000 :BAN00023: 23 1.174391 1.202626 0.00000000 :BAN00024: 24 1.174391 1.202626 0.00000000 :BAN00025: 25 1.189794 1.223864 0.00000000 Energy to separate low and high energystates: 0.60134 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59471 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00328 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.520452 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0476 5.2626 0.7770 2.4238 0.0000 0.0000 0.0000 0.4054 0.3919 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9656 -2.0341 4.9923 -0.2961 0.0952 0.3281 0.0329 0.3661 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7841 0.2702 0.8892 0.6818 0.8794 2.3909 1.0522 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.348351 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5310 2.6760 0.1069 0.0254 0.0000 0.0000 0.0000 0.0663 0.0693 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4741 0.2969 0.1763 -0.1086 0.0413 -0.2329 0.0118 -0.3187 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0568 0.8745 2.4996 0.8634 0.0656 0.9839 0.0136 0.9714 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.430127744 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.64171145064 = 10.1967629966 sum_i Sigma_oo(i)*n(i)/2= 11.2815310139 *n/2= 11.7129225788 :EORB -0.299228525023 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.670408558 Ry :2S 001: 2S -1588.118947448 Ry :2PP001: 2P* -1531.012261096 Ry :2P 001: 2P -1249.669570108 Ry :3S 001: 3S -399.845273735 Ry :3PP001: 3P* -373.967235547 Ry :3P 001: 3P -309.144771437 Ry :3DD001: 3D* -268.299464216 Ry :3D 001: 3D -255.152890225 Ry :4S 001: 4S -100.838454847 Ry :4PP001: 4P* -89.199934386 Ry :4P 001: 4P -72.292502801 Ry :4DD001: 4D* -53.796051318 Ry :4D 001: 4D -50.688333467 Ry :5S 001: 5S -21.345589046 Ry :5PP001: 5P* -16.830781634 Ry :5P 001: 5P -12.819309537 Ry :4FF001: 4F* -26.378455961 Ry :4F 001: 4F -25.568795095 Ry :5DD001: 5D* -6.222106754 Ry :5D 001: 5D -5.625891264 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.371137068 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3540.009934 0.000000 7225978.240188 7229518.250123 :RTO002: 2 5.127877 0.000000 122.797516 127.925393 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1311799 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5174164 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3483514 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99695 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1339120 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5181100 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479780 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006307 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002851 :DIS : CHARGE DISTANCE ( 0.0006307 for atom 1 spin 1) 0.0004579 :BIG check (qbig,qrms,qtot) 0.210D-03 0.346D-03 0.458D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.31539 DISTAN 0.0000212 :CHARG: CLM CHARGE TOTAL 15.84208 DISTAN 0.0001378 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.5751 Expected 0.0666 Next 0.0787 All 0.5813 :INFO : Bounds 0.164D+00 0.200D+00 0.127D+01 0.164D+00 :DIRM : MEMORY 8/8 RESCALE 4.379 RED 0.575 PRED 0.067 NEXT 0.079 :INFO : DMIXM and Projections 0.164D+00 0.787D-01 :DIRP : |BROYD|= 0.607D-04 |PRATT|= 0.109D-03 ANGLE= 52.4 DEGREES :DIRB : |BROYD|= 0.332D-03 |PRATT|= 0.101D-02 ANGLE= 35.3 DEGREES MSEC1 MIXING SCHEME WITH 0.164 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1339345 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5180796 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479859 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.203634 ------- UC.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61447E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97870E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025694E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025694E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160487E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160487E-02 :DEN : DENSITY INTEGRALS = -20811.332198 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.19287 -4.19287 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60449 -4.19287 -1.41162 v5,v5c,v5x -5.60449 -4.19287 -1.41162 :VZERY:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 :VZERX:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 ------- UC.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)= -2.1230 E(BOTTOM)= -2.504 E(TOP)= -1.742 LOCAL ORBITAL :E1_0001: E( 1)= -0.1890 E(BOTTOM)= -1.006 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8350 E(BOTTOM)= 0.835 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3820 E(BOTTOM)= -0.382 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0890402 -0.2107045 -0.2107045 -0.2107045 0.2285072 :EIG00006: 0.9101888 0.9101888 0.9101888 1.0659831 1.1573940 :EIG00011: 1.1573940 1.1573940 1.2249685 1.2249685 1.2249685 :EIG00016: 1.3675651 1.3675651 1.4067894 1.4067894 1.4067894 :EIG00021: 1.4238384 1.9508632 3.0307279 3.0307279 3.0307279 :EIG00026: 3.0700978 3.0700978 3.0700978 3.2974162 3.2974162 :EIG00031: 3.5046136 3.7316766 3.7316766 3.7316766 3.9722844 :EIG00036: 3.9722844 3.9722844 4.1027316 4.1027316 4.4651974 :EIG00041: 4.4651974 4.4651974 4.6043765 4.6043765 4.6043765 :EIG00046: 4.7507236 4.7507236 4.7507236 4.8660136 5.0863041 :EIG00051: 5.0863041 5.1369822 5.1369822 5.1369822 5.3129479 :EIG00056: 5.3129479 5.3129479 5.3209571 5.3412405 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0890402 -2.0890402 -0.6073014 -0.6073014 -0.0376105 -0.0376105 -0.0376105 -0.0376105 0.2285072 0.2285072 0.9064553 0.9064553 0.9121772 0.9121772 0.9121772 0.9121772 1.0609508 1.0609508 1.1455612 1.1455612 1.1455612 1.1455612 1.1743885 1.1743885 1.2195175 1.2195175 1.2263746 1.2263746 1.2263746 1.2263746 1.3696668 1.3696668 1.3696668 1.3696668 1.4052085 1.4052085 1.4052085 1.4052085 1.4212081 1.4212081 1.4238384 1.4238384 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.228507 0.526563 1.00000000 :BAN00011: 11 0.651340 0.906455 1.00000000 :BAN00012: 12 0.651340 0.906455 1.00000000 :BAN00013: 13 0.792359 0.957223 1.00000000 :BAN00014: 14 0.792359 0.957223 1.00000000 :BAN00015: 15 0.801034 1.041446 1.00000000 :BAN00016: 16 0.801034 1.041446 1.00000000 :BAN00017: 17 0.956393 1.109762 0.95905179 :BAN00018: 18 0.956393 1.109762 0.95905179 :BAN00019: 19 1.074867 1.145561 0.04094821 :BAN00020: 20 1.074867 1.145561 0.04094821 :BAN00021: 21 1.116429 1.145561 0.00000000 :BAN00022: 22 1.116429 1.145561 0.00000000 :BAN00023: 23 1.174388 1.202611 0.00000000 :BAN00024: 24 1.174388 1.202611 0.00000000 :BAN00025: 25 1.189775 1.223842 0.00000000 Energy to separate low and high energystates: 0.60134 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59470 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.521617 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0476 5.2625 0.7769 2.4252 0.0000 0.0000 0.0000 0.4054 0.3917 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9656 -2.0341 4.9923 -0.2961 0.0952 0.3281 0.0329 0.3661 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7841 0.2701 0.8893 0.6817 0.8794 2.3923 1.0523 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.347720 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5309 2.6754 0.1069 0.0254 0.0000 0.0000 0.0000 0.0663 0.0693 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4741 0.2969 0.1763 -0.1086 0.0413 -0.2329 0.0118 -0.3187 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0568 0.8745 2.4990 0.8634 0.0655 0.9839 0.0136 0.9715 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.430649816 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.64315729593 = 10.1980413816 sum_i Sigma_oo(i)*n(i)/2= 11.2844110886 *n/2= 11.7097764672 :EORB -0.29889102239 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.670454319 Ry :2S 001: 2S -1588.118992807 Ry :2PP001: 2P* -1531.012306526 Ry :2P 001: 2P -1249.669615468 Ry :3S 001: 3S -399.845318818 Ry :3PP001: 3P* -373.967280656 Ry :3P 001: 3P -309.144816488 Ry :3DD001: 3D* -268.299509311 Ry :3D 001: 3D -255.152935303 Ry :4S 001: 4S -100.838498904 Ry :4PP001: 4P* -89.199978442 Ry :4P 001: 4P -72.292546477 Ry :4DD001: 4D* -53.796094983 Ry :4D 001: 4D -50.688377007 Ry :5S 001: 5S -21.345627094 Ry :5PP001: 5P* -16.830818997 Ry :5P 001: 5P -12.819344894 Ry :4FF001: 4F* -26.378499553 Ry :4F 001: 4F -25.568838625 Ry :5DD001: 5D* -6.222139619 Ry :5D 001: 5D -5.625923385 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.371128124 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3540.009499 0.000000 7225978.247828 7229518.257326 :RTO002: 2 5.127842 0.000000 122.797515 127.925357 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1306458 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5185815 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3477202 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99695 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1339345 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5180796 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479859 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004388 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002046 :DIS : CHARGE DISTANCE ( 0.0004388 for atom 1 spin 1) 0.0003217 :BIG check (qbig,qrms,qtot) 0.146D-03 0.242D-03 0.322D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.31540 DISTAN 0.0000157 :CHARG: CLM CHARGE TOTAL 15.84208 DISTAN 0.0000927 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.545D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.7091 Expected 0.0787 Next 0.1059 All 0.6744 :INFO : Bounds 0.244D+00 0.200D+00 0.944D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.445 RED 0.709 PRED 0.079 NEXT 0.106 :INFO : DMIXM and Projections 0.200D+00 0.106D+00 :DIRP : |BROYD|= 0.841D-04 |PRATT|= 0.123D-03 ANGLE= 56.4 DEGREES :DIRB : |BROYD|= 0.236D-03 |PRATT|= 0.829D-03 ANGLE= 40.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1339165 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5181029 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479806 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.202638 ------- UC.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61447E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97870E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025724E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025724E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160446E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160446E-02 :DEN : DENSITY INTEGRALS = -20811.333222 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.19286 -4.19286 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60448 -4.19286 -1.41162 v5,v5c,v5x -5.60448 -4.19286 -1.41162 :VZERY:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 :VZERX:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 ------- UC.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)= -2.1230 E(BOTTOM)= -2.504 E(TOP)= -1.742 LOCAL ORBITAL :E1_0001: E( 1)= -0.1890 E(BOTTOM)= -1.006 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8350 E(BOTTOM)= 0.835 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3820 E(BOTTOM)= -0.382 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0890311 -0.2106980 -0.2106980 -0.2106980 0.2285048 :EIG00006: 0.9101901 0.9101901 0.9101901 1.0659911 1.1573949 :EIG00011: 1.1573949 1.1573949 1.2249795 1.2249795 1.2249795 :EIG00016: 1.3675665 1.3675665 1.4067955 1.4067955 1.4067955 :EIG00021: 1.4238367 1.9508668 3.0307294 3.0307294 3.0307294 :EIG00026: 3.0700980 3.0700980 3.0700980 3.2974165 3.2974165 :EIG00031: 3.5046132 3.7316770 3.7316770 3.7316770 3.9722852 :EIG00036: 3.9722852 3.9722852 4.1027324 4.1027324 4.4651984 :EIG00041: 4.4651984 4.4651984 4.6043779 4.6043779 4.6043779 :EIG00046: 4.7507230 4.7507230 4.7507230 4.8660144 5.0863028 :EIG00051: 5.0863028 5.1369811 5.1369811 5.1369811 5.3129457 :EIG00056: 5.3129457 5.3129457 5.3209543 5.3412410 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0890311 -2.0890311 -0.6072939 -0.6072939 -0.0376046 -0.0376046 -0.0376046 -0.0376046 0.2285048 0.2285048 0.9064559 0.9064559 0.9121789 0.9121789 0.9121789 0.9121789 1.0609590 1.0609590 1.1455622 1.1455622 1.1455622 1.1455622 1.1743893 1.1743893 1.2195283 1.2195283 1.2263853 1.2263853 1.2263853 1.2263853 1.3696682 1.3696682 1.3696682 1.3696682 1.4052145 1.4052145 1.4052145 1.4052145 1.4212146 1.4212146 1.4238367 1.4238367 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.228505 0.526562 1.00000000 :BAN00011: 11 0.651339 0.906456 1.00000000 :BAN00012: 12 0.651339 0.906456 1.00000000 :BAN00013: 13 0.792358 0.957222 1.00000000 :BAN00014: 14 0.792358 0.957222 1.00000000 :BAN00015: 15 0.801032 1.041447 1.00000000 :BAN00016: 16 0.801032 1.041447 1.00000000 :BAN00017: 17 0.956395 1.109771 0.95905287 :BAN00018: 18 0.956395 1.109771 0.95905287 :BAN00019: 19 1.074873 1.145562 0.04094713 :BAN00020: 20 1.074873 1.145562 0.04094713 :BAN00021: 21 1.116437 1.145562 0.00000000 :BAN00022: 22 1.116437 1.145562 0.00000000 :BAN00023: 23 1.174389 1.202618 0.00000000 :BAN00024: 24 1.174389 1.202618 0.00000000 :BAN00025: 25 1.189785 1.223853 0.00000000 Energy to separate low and high energystates: 0.60134 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59471 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00308 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.522747 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0476 5.2624 0.7767 2.4266 0.0000 0.0000 0.0000 0.4055 0.3914 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9656 -2.0341 4.9923 -0.2961 0.0952 0.3281 0.0329 0.3661 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7839 0.2700 0.8892 0.6815 0.8794 2.3937 1.0523 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.347408 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5310 2.6751 0.1068 0.0254 0.0000 0.0000 0.0000 0.0663 0.0692 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4741 0.2969 0.1763 -0.1086 0.0413 -0.2329 0.0118 -0.3187 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0568 0.8746 2.4988 0.8634 0.0655 0.9839 0.0136 0.9715 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.431691485 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.63683940259 = 10.1956020168 sum_i Sigma_oo(i)*n(i)/2= 11.2771629675 *n/2= 11.7185673151 :EORB -0.300001494488 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.670448714 Ry :2S 001: 2S -1588.118985308 Ry :2PP001: 2P* -1531.012299499 Ry :2P 001: 2P -1249.669607995 Ry :3S 001: 3S -399.845308228 Ry :3PP001: 3P* -373.967270315 Ry :3P 001: 3P -309.144805701 Ry :3DD001: 3D* -268.299499057 Ry :3D 001: 3D -255.152924897 Ry :4S 001: 4S -100.838485575 Ry :4PP001: 4P* -89.199965156 Ry :4P 001: 4P -72.292532780 Ry :4DD001: 4D* -53.796081351 Ry :4D 001: 4D -50.688363255 Ry :5S 001: 5S -21.345611525 Ry :5PP001: 5P* -16.830803480 Ry :5P 001: 5P -12.819329549 Ry :4FF001: 4F* -26.378485847 Ry :4F 001: 4F -25.568824861 Ry :5DD001: 5D* -6.222124811 Ry :5D 001: 5D -5.625908746 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.371132459 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3540.002022 0.000000 7225978.252610 7229518.254632 :RTO002: 2 5.127892 0.000000 122.797515 127.925407 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1298274 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5197124 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3474079 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99695 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1339165 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5181029 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479806 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015342 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004486 :DIS : CHARGE DISTANCE ( 0.0015342 for atom 1 spin 1) 0.0009914 :BIG check (qbig,qrms,qtot) 0.511D-03 0.799D-03 0.991D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.31537 DISTAN 0.0000430 :CHARG: CLM CHARGE TOTAL 15.84208 DISTAN 0.0003122 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.558D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 3.0666 Expected 0.1059 Next 0.0236 All 3.3535 :INFO : Bounds 0.100D+00 0.200D+00 0.423D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 5.580 RED 3.067 PRED 0.106 NEXT 0.024 :INFO : DMIXM and Projections 0.100D+00 0.236D-01 :DIRP : |BROYD|= 0.648D-04 |PRATT|= 0.172D-03 ANGLE= 78.5 DEGREES :DIRB : |BROYD|= 0.970D-04 |PRATT|= 0.139D-02 ANGLE= 79.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1339118 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5181039 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479843 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.202773 ------- UC.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61447E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97870E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025704E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025704E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160457E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160457E-02 :DEN : DENSITY INTEGRALS = -20811.333725 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.19286 -4.19286 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60448 -4.19286 -1.41162 v5,v5c,v5x -5.60448 -4.19286 -1.41162 :VZERY:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 :VZERX:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 ------- UC.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)= -2.1230 E(BOTTOM)= -2.504 E(TOP)= -1.742 LOCAL ORBITAL :E1_0001: E( 1)= -0.1890 E(BOTTOM)= -1.006 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8350 E(BOTTOM)= 0.835 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3820 E(BOTTOM)= -0.382 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0890297 -0.2106970 -0.2106970 -0.2106970 0.2285059 :EIG00006: 0.9101914 0.9101914 0.9101914 1.0659923 1.1573952 :EIG00011: 1.1573952 1.1573952 1.2249814 1.2249814 1.2249814 :EIG00016: 1.3675671 1.3675671 1.4067975 1.4067975 1.4067975 :EIG00021: 1.4238373 1.9508674 3.0307301 3.0307301 3.0307301 :EIG00026: 3.0700986 3.0700986 3.0700986 3.2974166 3.2974166 :EIG00031: 3.5046137 3.7316783 3.7316783 3.7316783 3.9722859 :EIG00036: 3.9722859 3.9722859 4.1027336 4.1027336 4.4651988 :EIG00041: 4.4651988 4.4651988 4.6043783 4.6043783 4.6043783 :EIG00046: 4.7507234 4.7507234 4.7507234 4.8660152 5.0863027 :EIG00051: 5.0863027 5.1369814 5.1369814 5.1369814 5.3129459 :EIG00056: 5.3129459 5.3129459 5.3209544 5.3412413 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0890297 -2.0890297 -0.6072927 -0.6072927 -0.0376037 -0.0376037 -0.0376036 -0.0376036 0.2285059 0.2285059 0.9064572 0.9064572 0.9121802 0.9121802 0.9121802 0.9121802 1.0609603 1.0609603 1.1455625 1.1455625 1.1455625 1.1455625 1.1743895 1.1743895 1.2195301 1.2195301 1.2263871 1.2263871 1.2263871 1.2263871 1.3696688 1.3696688 1.3696688 1.3696688 1.4052165 1.4052165 1.4052165 1.4052165 1.4212165 1.4212165 1.4238373 1.4238373 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.228506 0.526563 1.00000000 :BAN00011: 11 0.651339 0.906457 1.00000000 :BAN00012: 12 0.651339 0.906457 1.00000000 :BAN00013: 13 0.792359 0.957223 1.00000000 :BAN00014: 14 0.792359 0.957223 1.00000000 :BAN00015: 15 0.801033 1.041448 1.00000000 :BAN00016: 16 0.801033 1.041448 1.00000000 :BAN00017: 17 0.956395 1.109773 0.95905280 :BAN00018: 18 0.956395 1.109773 0.95905280 :BAN00019: 19 1.074874 1.145562 0.04094720 :BAN00020: 20 1.074874 1.145562 0.04094720 :BAN00021: 21 1.116439 1.145562 0.00000000 :BAN00022: 22 1.116439 1.145562 0.00000000 :BAN00023: 23 1.174389 1.202620 0.00000000 :BAN00024: 24 1.174389 1.202620 0.00000000 :BAN00025: 25 1.189786 1.223855 0.00000000 Energy to separate low and high energystates: 0.60134 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59471 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00336 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.520389 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0476 5.2626 0.7770 2.4237 0.0000 0.0000 0.0000 0.4053 0.3920 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9656 -2.0341 4.9923 -0.2961 0.0952 0.3281 0.0329 0.3661 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7841 0.2702 0.8893 0.6818 0.8793 2.3908 1.0519 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.348083 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5309 2.6757 0.1069 0.0254 0.0000 0.0000 0.0000 0.0663 0.0694 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4741 0.2969 0.1763 -0.1086 0.0413 -0.2329 0.0118 -0.3187 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0568 0.8744 2.4993 0.8634 0.0656 0.9838 0.0136 0.9712 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.428393570 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.63717104577 = 10.1942293265 sum_i Sigma_oo(i)*n(i)/2= 11.2767721155 *n/2= 11.701279919 :EORB -0.298706518869 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.670438354 Ry :2S 001: 2S -1588.118975868 Ry :2PP001: 2P* -1531.012289831 Ry :2P 001: 2P -1249.669598543 Ry :3S 001: 3S -399.845300417 Ry :3PP001: 3P* -373.967262360 Ry :3P 001: 3P -309.144798022 Ry :3DD001: 3D* -268.299491051 Ry :3D 001: 3D -255.152916979 Ry :4S 001: 4S -100.838479694 Ry :4PP001: 4P* -89.199959248 Ry :4P 001: 4P -72.292527164 Ry :4DD001: 4D* -53.796075693 Ry :4D 001: 4D -50.688357681 Ry :5S 001: 5S -21.345607713 Ry :5PP001: 5P* -16.830799775 Ry :5P 001: 5P -12.819326163 Ry :4FF001: 4F* -26.378480208 Ry :4F 001: 4F -25.568819266 Ry :5DD001: 5D* -6.222121747 Ry :5D 001: 5D -5.625905778 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.371129271 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3540.009202 0.000000 7225978.248647 7229518.257850 :RTO002: 2 5.127808 0.000000 122.797514 127.925322 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1315106 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5173537 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3480833 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99695 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1339118 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5181039 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479843 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007523 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000952 :DIS : CHARGE DISTANCE ( 0.0007523 for atom 1 spin 1) 0.0004238 :BIG check (qbig,qrms,qtot) 0.251D-03 0.379D-03 0.424D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.31540 DISTAN 0.0000240 :CHARG: CLM CHARGE TOTAL 15.84208 DISTAN 0.0001516 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.611D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.5235 Expected 0.0236 Next 0.0436 All 0.4870 :INFO : Bounds 0.200D+00 0.200D+00 0.229D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 6.115 RED 0.524 PRED 0.024 NEXT 0.044 :INFO : DMIXM and Projections 0.200D+00 0.436D-01 :DIRP : |BROYD|= 0.278D-04 |PRATT|= 0.211D-03 ANGLE= 66.6 DEGREES :DIRB : |BROYD|= 0.658D-04 |PRATT|= 0.136D-02 ANGLE= 73.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1339151 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5181011 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479838 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.204795 ------- UC.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61447E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97870E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025722E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025722E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160461E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160461E-02 :DEN : DENSITY INTEGRALS = -20811.333009 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.19286 -4.19286 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60448 -4.19286 -1.41162 v5,v5c,v5x -5.60448 -4.19286 -1.41162 :VZERY:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 :VZERX:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 ------- UC.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)= -2.1230 E(BOTTOM)= -2.504 E(TOP)= -1.742 LOCAL ORBITAL :E1_0001: E( 1)= -0.1890 E(BOTTOM)= -1.006 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8350 E(BOTTOM)= 0.835 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3820 E(BOTTOM)= -0.382 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0890318 -0.2106985 -0.2106985 -0.2106985 0.2285057 :EIG00006: 0.9101905 0.9101905 0.9101905 1.0659904 1.1573948 :EIG00011: 1.1573948 1.1573948 1.2249786 1.2249786 1.2249786 :EIG00016: 1.3675665 1.3675665 1.4067955 1.4067955 1.4067955 :EIG00021: 1.4238372 1.9508662 3.0307294 3.0307294 3.0307294 :EIG00026: 3.0700981 3.0700981 3.0700981 3.2974163 3.2974163 :EIG00031: 3.5046133 3.7316776 3.7316776 3.7316776 3.9722852 :EIG00036: 3.9722852 3.9722852 4.1027328 4.1027328 4.4651984 :EIG00041: 4.4651984 4.4651984 4.6043777 4.6043777 4.6043777 :EIG00046: 4.7507232 4.7507232 4.7507232 4.8660147 5.0863027 :EIG00051: 5.0863027 5.1369812 5.1369812 5.1369812 5.3129459 :EIG00056: 5.3129459 5.3129459 5.3209545 5.3412409 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0890318 -2.0890318 -0.6072945 -0.6072945 -0.0376051 -0.0376051 -0.0376050 -0.0376050 0.2285057 0.2285057 0.9064565 0.9064565 0.9121793 0.9121793 0.9121793 0.9121793 1.0609582 1.0609582 1.1455621 1.1455621 1.1455621 1.1455621 1.1743891 1.1743891 1.2195274 1.2195274 1.2263844 1.2263844 1.2263844 1.2263844 1.3696682 1.3696682 1.3696682 1.3696682 1.4052145 1.4052145 1.4052145 1.4052145 1.4212145 1.4212145 1.4238372 1.4238372 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.228506 0.526563 1.00000000 :BAN00011: 11 0.651339 0.906456 1.00000000 :BAN00012: 12 0.651339 0.906456 1.00000000 :BAN00013: 13 0.792358 0.957223 1.00000000 :BAN00014: 14 0.792358 0.957223 1.00000000 :BAN00015: 15 0.801033 1.041447 1.00000000 :BAN00016: 16 0.801033 1.041447 1.00000000 :BAN00017: 17 0.956395 1.109770 0.95905264 :BAN00018: 18 0.956395 1.109770 0.95905264 :BAN00019: 19 1.074872 1.145562 0.04094736 :BAN00020: 20 1.074872 1.145562 0.04094736 :BAN00021: 21 1.116437 1.145562 0.00000000 :BAN00022: 22 1.116437 1.145562 0.00000000 :BAN00023: 23 1.174389 1.202618 0.00000000 :BAN00024: 24 1.174389 1.202618 0.00000000 :BAN00025: 25 1.189784 1.223852 0.00000000 Energy to separate low and high energystates: 0.60134 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59470 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00346 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.519437 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0476 5.2627 0.7772 2.4224 0.0000 0.0000 0.0000 0.4054 0.3921 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9656 -2.0341 4.9923 -0.2961 0.0952 0.3281 0.0329 0.3661 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7839 0.2704 0.8893 0.6820 0.8794 2.3895 1.0517 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.348884 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5310 2.6765 0.1069 0.0254 0.0000 0.0000 0.0000 0.0663 0.0694 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4741 0.2969 0.1763 -0.1086 0.0413 -0.2329 0.0118 -0.3187 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0568 0.8745 2.5001 0.8634 0.0656 0.9837 0.0136 0.9711 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.427096793 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.64024806923 = 10.1965432568 sum_i Sigma_oo(i)*n(i)/2= 11.2806547547 *n/2= 11.7084214318 :EORB -0.299005253354 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.670452088 Ry :2S 001: 2S -1588.118988665 Ry :2PP001: 2P* -1531.012302855 Ry :2P 001: 2P -1249.669611350 Ry :3S 001: 3S -399.845311581 Ry :3PP001: 3P* -373.967273667 Ry :3P 001: 3P -309.144809050 Ry :3DD001: 3D* -268.299502405 Ry :3D 001: 3D -255.152928244 Ry :4S 001: 4S -100.838488638 Ry :4PP001: 4P* -89.199968219 Ry :4P 001: 4P -72.292535733 Ry :4DD001: 4D* -53.796084311 Ry :4D 001: 4D -50.688366181 Ry :5S 001: 5S -21.345613523 Ry :5PP001: 5P* -16.830805403 Ry :5P 001: 5P -12.819331263 Ry :4FF001: 4F* -26.378488816 Ry :4F 001: 4F -25.568827816 Ry :5DD001: 5D* -6.222126322 Ry :5D 001: 5D -5.625910198 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.371129156 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3540.024086 0.000000 7225978.253693 7229518.277778 :RTO002: 2 5.127938 0.000000 122.797514 127.925452 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1316623 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5164016 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3488837 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99695 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1339151 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5181011 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479838 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015293 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006901 :DIS : CHARGE DISTANCE ( 0.0015293 for atom 1 spin 1) 0.0011097 :BIG check (qbig,qrms,qtot) 0.510D-03 0.839D-03 0.111D-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 11.31540 DISTAN 0.0000420 :CHARG: CLM CHARGE TOTAL 15.84208 DISTAN 0.0003246 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.623D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 1.9546 Expected 0.0436 Next 0.0165 All 2.1325 :INFO : Bounds 0.100D+00 0.200D+00 0.607D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 6.229 RED 1.955 PRED 0.044 NEXT 0.016 :INFO : DMIXM and Projections 0.100D+00 0.165D-01 :DIRP : |BROYD|= 0.221D-03 |PRATT|= 0.188D-03 ANGLE= 62.2 DEGREES :DIRB : |BROYD|= 0.426D-03 |PRATT|= 0.145D-02 ANGLE= 43.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1339370 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5180659 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479970 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.206370 ------- UC.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61447E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97870E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025682E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025682E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160501E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160501E-02 :DEN : DENSITY INTEGRALS = -20811.330749 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.19287 -4.19287 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60450 -4.19287 -1.41162 v5,v5c,v5x -5.60450 -4.19287 -1.41162 :VZERY:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 :VZERX:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 ------- UC.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)= -2.1230 E(BOTTOM)= -2.504 E(TOP)= -1.742 LOCAL ORBITAL :E1_0001: E( 1)= -0.1890 E(BOTTOM)= -1.006 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8350 E(BOTTOM)= 0.835 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3820 E(BOTTOM)= -0.382 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0890479 -0.2107097 -0.2107097 -0.2107097 0.2285110 :EIG00006: 0.9101892 0.9101892 0.9101892 1.0659764 1.1573931 :EIG00011: 1.1573931 1.1573931 1.2249588 1.2249588 1.2249588 :EIG00016: 1.3675641 1.3675641 1.4067850 1.4067850 1.4067850 :EIG00021: 1.4238407 1.9508594 3.0307271 3.0307271 3.0307271 :EIG00026: 3.0700979 3.0700979 3.0700979 3.2974155 3.2974155 :EIG00031: 3.5046142 3.7316779 3.7316779 3.7316779 3.9722838 :EIG00036: 3.9722838 3.9722838 4.1027322 4.1027322 4.4651970 :EIG00041: 4.4651970 4.4651970 4.6043752 4.6043752 4.6043752 :EIG00046: 4.7507245 4.7507245 4.7507245 4.8660138 5.0863046 :EIG00051: 5.0863046 5.1369835 5.1369835 5.1369835 5.3129498 :EIG00056: 5.3129498 5.3129498 5.3209595 5.3412400 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0890479 -2.0890479 -0.6073076 -0.6073076 -0.0376152 -0.0376152 -0.0376152 -0.0376152 0.2285110 0.2285110 0.9064564 0.9064564 0.9121770 0.9121770 0.9121770 0.9121770 1.0609439 1.0609439 1.1455603 1.1455603 1.1455603 1.1455603 1.1743876 1.1743876 1.2195078 1.2195078 1.2263651 1.2263651 1.2263651 1.2263651 1.3696659 1.3696659 1.3696659 1.3696659 1.4052042 1.4052042 1.4052042 1.4052042 1.4212033 1.4212033 1.4238407 1.4238407 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.228511 0.526566 1.00000000 :BAN00011: 11 0.651342 0.906456 1.00000000 :BAN00012: 12 0.651342 0.906456 1.00000000 :BAN00013: 13 0.792363 0.957224 1.00000000 :BAN00014: 14 0.792363 0.957224 1.00000000 :BAN00015: 15 0.801037 1.041447 1.00000000 :BAN00016: 16 0.801037 1.041447 1.00000000 :BAN00017: 17 0.956392 1.109755 0.95905030 :BAN00018: 18 0.956392 1.109755 0.95905030 :BAN00019: 19 1.074862 1.145560 0.04094970 :BAN00020: 20 1.074862 1.145560 0.04094970 :BAN00021: 21 1.116421 1.145560 0.00000000 :BAN00022: 22 1.116421 1.145560 0.00000000 :BAN00023: 23 1.174388 1.202605 0.00000000 :BAN00024: 24 1.174388 1.202605 0.00000000 :BAN00025: 25 1.189767 1.223833 0.00000000 Energy to separate low and high energystates: 0.60134 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59469 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00350 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.518838 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0476 5.2628 0.7776 2.4214 0.0000 0.0000 0.0000 0.4054 0.3924 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9656 -2.0341 4.9924 -0.2961 0.0952 0.3281 0.0329 0.3661 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7845 0.2704 0.8892 0.6824 0.8794 2.3885 1.0520 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.348796 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5310 2.6763 0.1070 0.0254 0.0000 0.0000 0.0000 0.0663 0.0695 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4741 0.2970 0.1763 -0.1086 0.0413 -0.2329 0.0118 -0.3187 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0568 0.8744 2.5000 0.8635 0.0657 0.9837 0.0136 0.9711 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.428501742 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.64064076318 = 10.1959106925 sum_i Sigma_oo(i)*n(i)/2= 11.2803580776 *n/2= 11.6568965651 :EORB -0.295189382694 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.670471595 Ry :2S 001: 2S -1588.119011116 Ry :2PP001: 2P* -1531.012324568 Ry :2P 001: 2P -1249.669633756 Ry :3S 001: 3S -399.845338583 Ry :3PP001: 3P* -373.967300324 Ry :3P 001: 3P -309.144836281 Ry :3DD001: 3D* -268.299528938 Ry :3D 001: 3D -255.152954986 Ry :4S 001: 4S -100.838518291 Ry :4PP001: 4P* -89.199997820 Ry :4P 001: 4P -72.292565643 Ry :4DD001: 4D* -53.796114163 Ry :4D 001: 4D -50.688396127 Ry :5S 001: 5S -21.345644198 Ry :5PP001: 5P* -16.830835805 Ry :5P 001: 5P -12.819360850 Ry :4FF001: 4F* -26.378518865 Ry :4F 001: 4F -25.568857907 Ry :5DD001: 5D* -6.222154438 Ry :5D 001: 5D -5.625937864 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.371116884 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3540.029219 0.000000 7225978.249523 7229518.278741 :RTO002: 2 5.127915 0.000000 122.797513 127.925428 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1323489 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5158031 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3487957 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99695 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1339370 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5180659 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479970 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021602 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006164 :DIS : CHARGE DISTANCE ( 0.0021602 for atom 1 spin 1) 0.0013883 :BIG check (qbig,qrms,qtot) 0.720D-03 0.112D-02 0.139D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.31551 DISTAN 0.0000600 :CHARG: CLM CHARGE TOTAL 15.84208 DISTAN 0.0004418 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.632D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 1.3953 Expected 0.0165 Next 0.0123 All 1.3621 :INFO : Bounds 0.734D-01 0.200D+00 0.812D+01 0.734D-01 :DIRM : MEMORY 8/8 RESCALE 6.324 RED 1.395 PRED 0.016 NEXT 0.012 :INFO : DMIXM and Projections 0.734D-01 0.123D-01 :DIRP : |BROYD|= 0.165D-03 |PRATT|= 0.200D-03 ANGLE= 66.9 DEGREES :DIRB : |BROYD|= 0.272D-03 |PRATT|= 0.145D-02 ANGLE= 53.7 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1339525 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5180488 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479987 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.201042 ------- UC.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61447E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97871E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025663E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025663E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160537E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160537E-02 :DEN : DENSITY INTEGRALS = -20811.329594 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.19289 -4.19289 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60451 -4.19289 -1.41162 v5,v5c,v5x -5.60451 -4.19289 -1.41162 :VZERY:v0,v0c,v0x -0.90814 0.00000 -0.90814 v5,v5c,v5x -0.90814 0.00000 -0.90814 :VZERX:v0,v0c,v0x -0.90814 0.00000 -0.90814 v5,v5c,v5x -0.90814 0.00000 -0.90814 ------- UC.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)= -2.1230 E(BOTTOM)= -2.504 E(TOP)= -1.742 LOCAL ORBITAL :E1_0001: E( 1)= -0.1890 E(BOTTOM)= -1.006 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8350 E(BOTTOM)= 0.835 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3820 E(BOTTOM)= -0.382 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0890555 -0.2107149 -0.2107149 -0.2107149 0.2285125 :EIG00006: 0.9101878 0.9101878 0.9101878 1.0659695 1.1573925 :EIG00011: 1.1573925 1.1573925 1.2249491 1.2249491 1.2249491 :EIG00016: 1.3675632 1.3675632 1.4067793 1.4067793 1.4067793 :EIG00021: 1.4238419 1.9508562 3.0307258 3.0307258 3.0307258 :EIG00026: 3.0700976 3.0700976 3.0700976 3.2974154 3.2974154 :EIG00031: 3.5046146 3.7316772 3.7316772 3.7316772 3.9722830 :EIG00036: 3.9722830 3.9722830 4.1027313 4.1027313 4.4651966 :EIG00041: 4.4651966 4.4651966 4.6043742 4.6043742 4.6043742 :EIG00046: 4.7507251 4.7507251 4.7507251 4.8660131 5.0863059 :EIG00051: 5.0863059 5.1369845 5.1369845 5.1369845 5.3129517 :EIG00056: 5.3129517 5.3129517 5.3209618 5.3412398 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0890555 -2.0890555 -0.6073138 -0.6073138 -0.0376199 -0.0376199 -0.0376199 -0.0376199 0.2285125 0.2285125 0.9064555 0.9064555 0.9121752 0.9121752 0.9121752 0.9121752 1.0609368 1.0609368 1.1455596 1.1455596 1.1455596 1.1455596 1.1743871 1.1743871 1.2194984 1.2194984 1.2263557 1.2263557 1.2263557 1.2263557 1.3696649 1.3696649 1.3696649 1.3696649 1.4051986 1.4051986 1.4051986 1.4051986 1.4211973 1.4211973 1.4238419 1.4238419 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.228512 0.526566 1.00000000 :BAN00011: 11 0.651343 0.906455 1.00000000 :BAN00012: 12 0.651343 0.906455 1.00000000 :BAN00013: 13 0.792364 0.957224 1.00000000 :BAN00014: 14 0.792364 0.957224 1.00000000 :BAN00015: 15 0.801039 1.041447 1.00000000 :BAN00016: 16 0.801039 1.041447 1.00000000 :BAN00017: 17 0.956391 1.109747 0.95904952 :BAN00018: 18 0.956391 1.109747 0.95904952 :BAN00019: 19 1.074857 1.145560 0.04095048 :BAN00020: 20 1.074857 1.145560 0.04095048 :BAN00021: 21 1.116414 1.145560 0.00000000 :BAN00022: 22 1.116414 1.145560 0.00000000 :BAN00023: 23 1.174387 1.202598 0.00000000 :BAN00024: 24 1.174387 1.202598 0.00000000 :BAN00025: 25 1.189759 1.223824 0.00000000 Energy to separate low and high energystates: 0.60134 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59469 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00355 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.518630 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0476 5.2629 0.7776 2.4210 0.0000 0.0000 0.0000 0.4056 0.3923 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9656 -2.0341 4.9924 -0.2961 0.0952 0.3281 0.0329 0.3661 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7842 0.2705 0.8893 0.6824 0.8794 2.3882 1.0522 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.349534 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5310 2.6771 0.1069 0.0254 0.0000 0.0000 0.0000 0.0663 0.0694 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4741 0.2970 0.1763 -0.1087 0.0413 -0.2329 0.0118 -0.3187 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0569 0.8745 2.5007 0.8634 0.0656 0.9837 0.0136 0.9712 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.428378479 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.64652611788 = 10.2005920137 sum_i Sigma_oo(i)*n(i)/2= 11.2887373253 *n/2= 11.7316359607 :EORB -0.3002500618 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.670481885 Ry :2S 001: 2S -1588.119022820 Ry :2PP001: 2P* -1531.012335911 Ry :2P 001: 2P -1249.669645436 Ry :3S 001: 3S -399.845352509 Ry :3PP001: 3P* -373.967314082 Ry :3P 001: 3P -309.144850311 Ry :3DD001: 3D* -268.299542633 Ry :3D 001: 3D -255.152968782 Ry :4S 001: 4S -100.838533313 Ry :4PP001: 4P* -89.200012818 Ry :4P 001: 4P -72.292580742 Ry :4DD001: 4D* -53.796129240 Ry :4D 001: 4D -50.688411235 Ry :5S 001: 5S -21.345659398 Ry :5PP001: 5P* -16.830850854 Ry :5P 001: 5P -12.819375447 Ry :4FF001: 4F* -26.378534054 Ry :4F 001: 4F -25.568873110 Ry :5DD001: 5D* -6.222168255 Ry :5D 001: 5D -5.625951444 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.371114994 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3540.049408 0.000000 7225978.247796 7229518.297203 :RTO002: 2 5.128078 0.000000 122.797514 127.925592 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1318184 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5155954 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3495338 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99695 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1339525 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5180488 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479987 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021836 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011691 :DIS : CHARGE DISTANCE ( 0.0021836 for atom 1 spin 1) 0.0016763 :BIG check (qbig,qrms,qtot) 0.728D-03 0.124D-02 0.168D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.31558 DISTAN 0.0000649 :CHARG: CLM CHARGE TOTAL 15.84207 DISTAN 0.0004755 :REDuction and DMIX in Broyd: 1.0967 0.2000 :INFO : Dynamic rescale 0.631D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 1.0785 Expected 0.0123 Next 0.0108 All 1.0764 :INFO : Bounds 0.682D-01 0.200D+00 0.924D+01 0.682D-01 :DIRM : MEMORY 8/8 RESCALE 6.308 RED 1.078 PRED 0.012 NEXT 0.011 :INFO : DMIXM and Projections 0.682D-01 0.108D-01 :DIRP : |BROYD|= 0.152D-03 |PRATT|= 0.200D-03 ANGLE= 113.5 DEGREES :DIRB : |BROYD|= 0.258D-03 |PRATT|= 0.145D-02 ANGLE= 129.8 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1339394 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5180673 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479933 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.206169 ------- UC.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61447E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97870E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025680E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025680E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160510E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160510E-02 :DEN : DENSITY INTEGRALS = -20811.330908 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.19288 -4.19288 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60450 -4.19288 -1.41162 v5,v5c,v5x -5.60450 -4.19288 -1.41162 :VZERY:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 :VZERX:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 ------- UC.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)= -2.1230 E(BOTTOM)= -2.504 E(TOP)= -1.742 LOCAL ORBITAL :E1_0001: E( 1)= -0.1890 E(BOTTOM)= -1.006 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8350 E(BOTTOM)= 0.835 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3820 E(BOTTOM)= -0.382 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0890469 -0.2107089 -0.2107089 -0.2107089 0.2285101 :EIG00006: 0.9101889 0.9101889 0.9101889 1.0659771 1.1573934 :EIG00011: 1.1573934 1.1573934 1.2249600 1.2249600 1.2249600 :EIG00016: 1.3675644 1.3675644 1.4067853 1.4067853 1.4067853 :EIG00021: 1.4238402 1.9508599 3.0307271 3.0307271 3.0307271 :EIG00026: 3.0700978 3.0700978 3.0700978 3.2974158 3.2974158 :EIG00031: 3.5046142 3.7316774 3.7316774 3.7316774 3.9722839 :EIG00036: 3.9722839 3.9722839 4.1027319 4.1027319 4.4651973 :EIG00041: 4.4651973 4.4651973 4.6043755 4.6043755 4.6043755 :EIG00046: 4.7507244 4.7507244 4.7507244 4.8660137 5.0863048 :EIG00051: 5.0863048 5.1369834 5.1369834 5.1369834 5.3129496 :EIG00056: 5.3129496 5.3129496 5.3209592 5.3412402 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0890469 -2.0890469 -0.6073068 -0.6073068 -0.0376145 -0.0376145 -0.0376145 -0.0376145 0.2285101 0.2285101 0.9064559 0.9064559 0.9121768 0.9121768 0.9121768 0.9121768 1.0609447 1.0609447 1.1455606 1.1455606 1.1455606 1.1455606 1.1743879 1.1743879 1.2195090 1.2195090 1.2263662 1.2263662 1.2263662 1.2263662 1.3696662 1.3696662 1.3696662 1.3696662 1.4052045 1.4052045 1.4052045 1.4052045 1.4212037 1.4212037 1.4238402 1.4238402 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.228510 0.526565 1.00000000 :BAN00011: 11 0.651341 0.906456 1.00000000 :BAN00012: 12 0.651341 0.906456 1.00000000 :BAN00013: 13 0.792362 0.957224 1.00000000 :BAN00014: 14 0.792362 0.957224 1.00000000 :BAN00015: 15 0.801037 1.041447 1.00000000 :BAN00016: 16 0.801037 1.041447 1.00000000 :BAN00017: 17 0.956392 1.109756 0.95905066 :BAN00018: 18 0.956392 1.109756 0.95905066 :BAN00019: 19 1.074863 1.145561 0.04094934 :BAN00020: 20 1.074863 1.145561 0.04094934 :BAN00021: 21 1.116422 1.145561 0.00000000 :BAN00022: 22 1.116422 1.145561 0.00000000 :BAN00023: 23 1.174388 1.202605 0.00000000 :BAN00024: 24 1.174388 1.202605 0.00000000 :BAN00025: 25 1.189768 1.223834 0.00000000 Energy to separate low and high energystates: 0.60134 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59469 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00338 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.519545 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0476 5.2627 0.7773 2.4224 0.0000 0.0000 0.0000 0.4055 0.3921 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9656 -2.0341 4.9924 -0.2961 0.0952 0.3281 0.0329 0.3661 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7839 0.2704 0.8892 0.6821 0.8794 2.3895 1.0522 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.348937 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5310 2.6765 0.1069 0.0254 0.0000 0.0000 0.0000 0.0663 0.0693 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4741 0.2970 0.1763 -0.1086 0.0413 -0.2329 0.0118 -0.3187 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0568 0.8745 2.5002 0.8635 0.0656 0.9838 0.0136 0.9713 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.429462949 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.6424762264 = 10.197210155 sum_i Sigma_oo(i)*n(i)/2= 11.2816399949 *n/2= 11.6953901076 :EORB -0.297883702062 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.670469597 Ry :2S 001: 2S -1588.119009069 Ry :2PP001: 2P* -1531.012322533 Ry :2P 001: 2P -1249.669631709 Ry :3S 001: 3S -399.845336465 Ry :3PP001: 3P* -373.967298211 Ry :3P 001: 3P -309.144834157 Ry :3DD001: 3D* -268.299526827 Ry :3D 001: 3D -255.152952872 Ry :4S 001: 4S -100.838516104 Ry :4PP001: 4P* -89.199995635 Ry :4P 001: 4P -72.292563454 Ry :4DD001: 4D* -53.796111978 Ry :4D 001: 4D -50.688393941 Ry :5S 001: 5S -21.345642185 Ry :5PP001: 5P* -16.830833825 Ry :5P 001: 5P -12.819358966 Ry :4FF001: 4F* -26.378516686 Ry :4F 001: 4F -25.568855728 Ry :5DD001: 5D* -6.222152676 Ry :5D 001: 5D -5.625936139 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.371119948 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3540.036034 0.000000 7225978.249340 7229518.285374 :RTO002: 2 5.127914 0.000000 122.797514 127.925428 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1315010 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5165096 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3489370 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99695 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1339394 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5180673 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479933 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013968 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007194 :DIS : CHARGE DISTANCE ( 0.0013968 for atom 1 spin 1) 0.0010581 :BIG check (qbig,qrms,qtot) 0.466D-03 0.786D-03 0.106D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.31551 DISTAN 0.0000444 :CHARG: CLM CHARGE TOTAL 15.84208 DISTAN 0.0003043 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.647D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 0.6626 Expected 0.0108 Next 0.0120 All 0.6409 :INFO : Bounds 0.106D+00 0.200D+00 0.831D+01 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 6.470 RED 0.663 PRED 0.011 NEXT 0.012 :INFO : DMIXM and Projections 0.106D+00 0.120D-01 :DIRP : |BROYD|= 0.823D-04 |PRATT|= 0.219D-03 ANGLE= 94.3 DEGREES :DIRB : |BROYD|= 0.124D-03 |PRATT|= 0.145D-02 ANGLE= 98.1 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1339388 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5180701 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479911 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.202779 ------- UC.scf0 -------- --------- :ITE054: 54. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61447E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97870E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025708E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025708E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160492E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160492E-02 :DEN : DENSITY INTEGRALS = -20811.330405 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.19287 -4.19287 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60450 -4.19287 -1.41162 v5,v5c,v5x -5.60450 -4.19287 -1.41162 :VZERY:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 :VZERX:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 ------- UC.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)= -2.1230 E(BOTTOM)= -2.504 E(TOP)= -1.742 LOCAL ORBITAL :E1_0001: E( 1)= -0.1890 E(BOTTOM)= -1.006 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8350 E(BOTTOM)= 0.835 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3820 E(BOTTOM)= -0.382 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0890473 -0.2107093 -0.2107093 -0.2107093 0.2285092 :EIG00006: 0.9101880 0.9101880 0.9101880 1.0659765 1.1573930 :EIG00011: 1.1573930 1.1573930 1.2249593 1.2249593 1.2249593 :EIG00016: 1.3675639 1.3675639 1.4067843 1.4067843 1.4067843 :EIG00021: 1.4238395 1.9508593 3.0307266 3.0307266 3.0307266 :EIG00026: 3.0700972 3.0700972 3.0700972 3.2974155 3.2974155 :EIG00031: 3.5046136 3.7316764 3.7316764 3.7316764 3.9722832 :EIG00036: 3.9722832 3.9722832 4.1027310 4.1027310 4.4651969 :EIG00041: 4.4651969 4.4651969 4.6043750 4.6043750 4.6043750 :EIG00046: 4.7507240 4.7507240 4.7507240 4.8660131 5.0863045 :EIG00051: 5.0863045 5.1369828 5.1369828 5.1369828 5.3129491 :EIG00056: 5.3129491 5.3129491 5.3209586 5.3412398 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0890473 -2.0890473 -0.6073071 -0.6073071 -0.0376149 -0.0376149 -0.0376149 -0.0376149 0.2285092 0.2285092 0.9064550 0.9064550 0.9121759 0.9121759 0.9121759 0.9121759 1.0609441 1.0609441 1.1455602 1.1455602 1.1455602 1.1455602 1.1743875 1.1743875 1.2195083 1.2195083 1.2263655 1.2263655 1.2263655 1.2263655 1.3696657 1.3696657 1.3696657 1.3696657 1.4052035 1.4052035 1.4052035 1.4052035 1.4212027 1.4212027 1.4238395 1.4238395 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.228509 0.526564 1.00000000 :BAN00011: 11 0.651341 0.906455 1.00000000 :BAN00012: 12 0.651341 0.906455 1.00000000 :BAN00013: 13 0.792361 0.957223 1.00000000 :BAN00014: 14 0.792361 0.957223 1.00000000 :BAN00015: 15 0.801036 1.041446 1.00000000 :BAN00016: 16 0.801036 1.041446 1.00000000 :BAN00017: 17 0.956392 1.109755 0.95905076 :BAN00018: 18 0.956392 1.109755 0.95905076 :BAN00019: 19 1.074862 1.145560 0.04094924 :BAN00020: 20 1.074862 1.145560 0.04094924 :BAN00021: 21 1.116422 1.145560 0.00000000 :BAN00022: 22 1.116422 1.145560 0.00000000 :BAN00023: 23 1.174388 1.202605 0.00000000 :BAN00024: 24 1.174388 1.202605 0.00000000 :BAN00025: 25 1.189768 1.223833 0.00000000 Energy to separate low and high energystates: 0.60134 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59469 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00332 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.520068 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0476 5.2626 0.7772 2.4232 0.0000 0.0000 0.0000 0.4054 0.3921 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9656 -2.0341 4.9924 -0.2961 0.0952 0.3281 0.0329 0.3661 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7844 0.2703 0.8892 0.6820 0.8793 2.3903 1.0521 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.348321 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5309 2.6759 0.1069 0.0254 0.0000 0.0000 0.0000 0.0663 0.0694 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4741 0.2969 0.1763 -0.1086 0.0413 -0.2329 0.0118 -0.3187 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0568 0.8745 2.4996 0.8634 0.0656 0.9838 0.0136 0.9712 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.429478884 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.63857986782 = 10.1941352768 sum_i Sigma_oo(i)*n(i)/2= 11.2776067642 *n/2= 11.6863293912 :EORB -0.297504128727 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.670481674 Ry :2S 001: 2S -1588.119019621 Ry :2PP001: 2P* -1531.012333453 Ry :2P 001: 2P -1249.669642282 Ry :3S 001: 3S -399.845344754 Ry :3PP001: 3P* -373.967306680 Ry :3P 001: 3P -309.144842310 Ry :3DD001: 3D* -268.299535350 Ry :3D 001: 3D -255.152961285 Ry :4S 001: 4S -100.838522408 Ry :4PP001: 4P* -89.200001966 Ry :4P 001: 4P -72.292569426 Ry :4DD001: 4D* -53.796117981 Ry :4D 001: 4D -50.688399834 Ry :5S 001: 5S -21.345645199 Ry :5PP001: 5P* -16.830836656 Ry :5P 001: 5P -12.819361270 Ry :4FF001: 4F* -26.378522590 Ry :4F 001: 4F -25.568861579 Ry :5DD001: 5D* -6.222154529 Ry :5D 001: 5D -5.625937862 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.371121430 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3540.031802 0.000000 7225978.254918 7229518.286720 :RTO002: 2 5.127816 0.000000 122.797514 127.925330 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1315939 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5170330 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3483208 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99695 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1339388 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5180701 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479911 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009954 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002573 :DIS : CHARGE DISTANCE ( 0.0009954 for atom 1 spin 1) 0.0006264 :BIG check (qbig,qrms,qtot) 0.332D-03 0.514D-03 0.626D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.31548 DISTAN 0.0000345 :CHARG: CLM CHARGE TOTAL 15.84208 DISTAN 0.0002047 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.644D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.7263 Expected 0.0120 Next 0.0214 All 0.6751 :INFO : Bounds 0.158D+00 0.200D+00 0.468D+01 0.158D+00 :DIRM : MEMORY 8/8 RESCALE 6.442 RED 0.726 PRED 0.012 NEXT 0.021 :INFO : DMIXM and Projections 0.158D+00 0.214D-01 :DIRP : |BROYD|= 0.910D-04 |PRATT|= 0.251D-03 ANGLE= 100.5 DEGREES :DIRB : |BROYD|= 0.150D-03 |PRATT|= 0.145D-02 ANGLE= 126.3 DEGREES MSEC1 MIXING SCHEME WITH 0.158 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1339308 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5180812 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479881 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.202373 ------- UC.scf0 -------- --------- :ITE055: 55. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61447E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97870E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025731E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025731E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160471E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160471E-02 :DEN : DENSITY INTEGRALS = -20811.331079 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.19287 -4.19287 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60449 -4.19287 -1.41162 v5,v5c,v5x -5.60449 -4.19287 -1.41162 :VZERY:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 :VZERX:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 ------- UC.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)= -2.1230 E(BOTTOM)= -2.504 E(TOP)= -1.742 LOCAL ORBITAL :E1_0001: E( 1)= -0.1890 E(BOTTOM)= -1.006 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8350 E(BOTTOM)= 0.835 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3820 E(BOTTOM)= -0.382 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0890426 -0.2107060 -0.2107060 -0.2107060 0.2285078 :EIG00006: 0.9101885 0.9101885 0.9101885 1.0659808 1.1573935 :EIG00011: 1.1573935 1.1573935 1.2249651 1.2249651 1.2249651 :EIG00016: 1.3675645 1.3675645 1.4067874 1.4067874 1.4067874 :EIG00021: 1.4238386 1.9508613 3.0307273 3.0307273 3.0307273 :EIG00026: 3.0700972 3.0700972 3.0700972 3.2974156 3.2974156 :EIG00031: 3.5046133 3.7316765 3.7316765 3.7316765 3.9722835 :EIG00036: 3.9722835 3.9722835 4.1027312 4.1027312 4.4651972 :EIG00041: 4.4651972 4.4651972 4.6043757 4.6043757 4.6043757 :EIG00046: 4.7507236 4.7507236 4.7507236 4.8660134 5.0863038 :EIG00051: 5.0863038 5.1369821 5.1369821 5.1369821 5.3129479 :EIG00056: 5.3129479 5.3129479 5.3209571 5.3412399 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0890426 -2.0890426 -0.6073033 -0.6073033 -0.0376119 -0.0376119 -0.0376119 -0.0376119 0.2285078 0.2285078 0.9064552 0.9064552 0.9121767 0.9121767 0.9121767 0.9121767 1.0609484 1.0609484 1.1455607 1.1455607 1.1455607 1.1455607 1.1743879 1.1743879 1.2195141 1.2195141 1.2263712 1.2263712 1.2263712 1.2263712 1.3696662 1.3696662 1.3696662 1.3696662 1.4052065 1.4052065 1.4052065 1.4052065 1.4212060 1.4212060 1.4238386 1.4238386 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.228508 0.526563 1.00000000 :BAN00011: 11 0.651340 0.906455 1.00000000 :BAN00012: 12 0.651340 0.906455 1.00000000 :BAN00013: 13 0.792360 0.957223 1.00000000 :BAN00014: 14 0.792360 0.957223 1.00000000 :BAN00015: 15 0.801035 1.041446 1.00000000 :BAN00016: 16 0.801035 1.041446 1.00000000 :BAN00017: 17 0.956393 1.109760 0.95905134 :BAN00018: 18 0.956393 1.109760 0.95905134 :BAN00019: 19 1.074865 1.145561 0.04094866 :BAN00020: 20 1.074865 1.145561 0.04094866 :BAN00021: 21 1.116426 1.145561 0.00000000 :BAN00022: 22 1.116426 1.145561 0.00000000 :BAN00023: 23 1.174388 1.202609 0.00000000 :BAN00024: 24 1.174388 1.202609 0.00000000 :BAN00025: 25 1.189772 1.223839 0.00000000 Energy to separate low and high energystates: 0.60134 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59470 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00323 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.522040 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0476 5.2624 0.7768 2.4257 0.0000 0.0000 0.0000 0.4053 0.3917 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9656 -2.0341 4.9923 -0.2961 0.0952 0.3281 0.0329 0.3661 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7841 0.2701 0.8893 0.6816 0.8794 2.3928 1.0523 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.347383 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5309 2.6750 0.1069 0.0254 0.0000 0.0000 0.0000 0.0663 0.0693 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4741 0.2969 0.1763 -0.1086 0.0413 -0.2329 0.0118 -0.3187 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0568 0.8746 2.4987 0.8634 0.0656 0.9840 0.0136 0.9716 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.430930721 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.64217162358 = 10.1975379852 sum_i Sigma_oo(i)*n(i)/2= 11.2841710948 *n/2= 11.7200720801 :EORB -0.299720181631 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.670475824 Ry :2S 001: 2S -1588.119012881 Ry :2PP001: 2P* -1531.012326937 Ry :2P 001: 2P -1249.669635556 Ry :3S 001: 3S -399.845336636 Ry :3PP001: 3P* -373.967298667 Ry :3P 001: 3P -309.144834123 Ry :3DD001: 3D* -268.299527374 Ry :3D 001: 3D -255.152953246 Ry :4S 001: 4S -100.838513555 Ry :4PP001: 4P* -89.199993128 Ry :4P 001: 4P -72.292560519 Ry :4DD001: 4D* -53.796109090 Ry :4D 001: 4D -50.688390921 Ry :5S 001: 5S -21.345636206 Ry :5PP001: 5P* -16.830827747 Ry :5P 001: 5P -12.819352613 Ry :4FF001: 4F* -26.378513634 Ry :4F 001: 4F -25.568852613 Ry :5DD001: 5D* -6.222146308 Ry :5D 001: 5D -5.625929774 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.371124186 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3540.005459 0.000000 7225978.256048 7229518.261507 :RTO002: 2 5.127875 0.000000 122.797514 127.925390 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1305600 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5190044 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3473832 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99695 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1339308 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5180812 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479881 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008084 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004623 :DIS : CHARGE DISTANCE ( 0.0008084 for atom 1 spin 1) 0.0006354 :BIG check (qbig,qrms,qtot) 0.269D-03 0.466D-03 0.635D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.31544 DISTAN 0.0000383 :CHARG: CLM CHARGE TOTAL 15.84208 DISTAN 0.0001848 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.632D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 1.0131 Expected 0.0214 Next 0.0269 All 0.9097 :INFO : Bounds 0.173D+00 0.200D+00 0.372D+01 0.173D+00 :DIRM : MEMORY 8/8 RESCALE 6.316 RED 1.013 PRED 0.021 NEXT 0.027 :INFO : DMIXM and Projections 0.173D+00 0.269D-01 :DIRP : |BROYD|= 0.203D-04 |PRATT|= 0.301D-03 ANGLE= 48.9 DEGREES :DIRB : |BROYD|= 0.702D-04 |PRATT|= 0.145D-02 ANGLE= 34.9 DEGREES MSEC1 MIXING SCHEME WITH 0.173 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1339264 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5180874 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479862 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.203169 ------- UC.scf0 -------- --------- :ITE056: 56. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61447E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97870E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025727E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025727E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160471E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160471E-02 :DEN : DENSITY INTEGRALS = -20811.331755 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.19287 -4.19287 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60449 -4.19287 -1.41162 v5,v5c,v5x -5.60449 -4.19287 -1.41162 :VZERY:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 :VZERX:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 ------- UC.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)= -2.1230 E(BOTTOM)= -2.504 E(TOP)= -1.742 LOCAL ORBITAL :E1_0001: E( 1)= -0.1890 E(BOTTOM)= -1.006 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8350 E(BOTTOM)= 0.835 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3820 E(BOTTOM)= -0.382 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0890391 -0.2107035 -0.2107035 -0.2107035 0.2285071 :EIG00006: 0.9101891 0.9101891 0.9101891 1.0659839 1.1573939 :EIG00011: 1.1573939 1.1573939 1.2249695 1.2249695 1.2249695 :EIG00016: 1.3675652 1.3675652 1.4067900 1.4067900 1.4067900 :EIG00021: 1.4238381 1.9508629 3.0307280 3.0307280 3.0307280 :EIG00026: 3.0700976 3.0700976 3.0700976 3.2974159 3.2974159 :EIG00031: 3.5046134 3.7316769 3.7316769 3.7316769 3.9722842 :EIG00036: 3.9722842 3.9722842 4.1027318 4.1027318 4.4651977 :EIG00041: 4.4651977 4.4651977 4.6043764 4.6043764 4.6043764 :EIG00046: 4.7507235 4.7507235 4.7507235 4.8660138 5.0863035 :EIG00051: 5.0863035 5.1369819 5.1369819 5.1369819 5.3129473 :EIG00056: 5.3129473 5.3129473 5.3209564 5.3412403 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0890391 -2.0890391 -0.6073004 -0.6073004 -0.0376097 -0.0376097 -0.0376096 -0.0376096 0.2285071 0.2285071 0.9064556 0.9064556 0.9121775 0.9121775 0.9121775 0.9121775 1.0609516 1.0609516 1.1455612 1.1455612 1.1455612 1.1455612 1.1743884 1.1743884 1.2195184 1.2195184 1.2263755 1.2263755 1.2263755 1.2263755 1.3696670 1.3696670 1.3696670 1.3696670 1.4052091 1.4052091 1.4052091 1.4052091 1.4212088 1.4212088 1.4238381 1.4238381 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.228507 0.526563 1.00000000 :BAN00011: 11 0.651340 0.906456 1.00000000 :BAN00012: 12 0.651340 0.906456 1.00000000 :BAN00013: 13 0.792359 0.957223 1.00000000 :BAN00014: 14 0.792359 0.957223 1.00000000 :BAN00015: 15 0.801034 1.041447 1.00000000 :BAN00016: 16 0.801034 1.041447 1.00000000 :BAN00017: 17 0.956393 1.109763 0.95905365 :BAN00018: 18 0.956393 1.109763 0.95905365 :BAN00019: 19 1.074867 1.145561 0.04095034 :BAN00020: 20 1.074867 1.145561 0.04095034 :BAN00021: 21 1.116430 1.145561 0.00000000 :BAN00022: 22 1.116430 1.145561 0.00000000 :BAN00023: 23 1.174388 1.202612 0.00000000 :BAN00024: 24 1.174388 1.202612 0.00000000 :BAN00025: 25 1.189776 1.223843 0.00000000 Energy to separate low and high energystates: 0.60134 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59470 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00346 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.519528 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0476 5.2626 0.7771 2.4227 0.0000 0.0000 0.0000 0.4052 0.3921 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9656 -2.0341 4.9923 -0.2961 0.0952 0.3281 0.0329 0.3661 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7838 0.2703 0.8893 0.6819 0.8794 2.3898 1.0517 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.348393 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5309 2.6760 0.1070 0.0254 0.0000 0.0000 0.0000 0.0662 0.0695 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4741 0.2969 0.1763 -0.1086 0.0413 -0.2329 0.0118 -0.3187 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0568 0.8744 2.4996 0.8635 0.0657 0.9837 0.0136 0.9710 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.427315623 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.6375766707 = 10.1936310498 sum_i Sigma_oo(i)*n(i)/2= 11.2765183075 *n/2= 11.6962945761 :EORB -0.298310290008 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.670466872 Ry :2S 001: 2S -1588.119003949 Ry :2PP001: 2P* -1531.012318006 Ry :2P 001: 2P -1249.669626625 Ry :3S 001: 3S -399.845327673 Ry :3PP001: 3P* -373.967289705 Ry :3P 001: 3P -309.144825165 Ry :3DD001: 3D* -268.299518417 Ry :3D 001: 3D -255.152944289 Ry :4S 001: 4S -100.838504785 Ry :4PP001: 4P* -89.199984359 Ry :4P 001: 4P -72.292551826 Ry :4DD001: 4D* -53.796100398 Ry :4D 001: 4D -50.688382254 Ry :5S 001: 5S -21.345628583 Ry :5PP001: 5P* -16.830820259 Ry :5P 001: 5P -12.819345515 Ry :4FF001: 4F* -26.378504948 Ry :4F 001: 4F -25.568843939 Ry :5DD001: 5D* -6.222139703 Ry :5D 001: 5D -5.625923317 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.371126082 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3540.020520 0.000000 7225978.254647 7229518.275167 :RTO002: 2 5.127784 0.000000 122.797514 127.925299 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1320615 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5164934 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3483928 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99695 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1339264 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5180874 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479862 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015489 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003277 :DIS : CHARGE DISTANCE ( 0.0015489 for atom 1 spin 1) 0.0009383 :BIG check (qbig,qrms,qtot) 0.516D-03 0.792D-03 0.938D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.31543 DISTAN 0.0000481 :CHARG: CLM CHARGE TOTAL 15.84208 DISTAN 0.0003135 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.635D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 1.4919 Expected 0.0269 Next 0.0162 All 1.6795 :INFO : Bounds 0.103D+00 0.200D+00 0.619D+01 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 6.353 RED 1.492 PRED 0.027 NEXT 0.016 :INFO : DMIXM and Projections 0.103D+00 0.162D-01 :DIRP : |BROYD|= 0.287D-04 |PRATT|= 0.226D-03 ANGLE= 83.9 DEGREES :DIRB : |BROYD|= 0.470D-04 |PRATT|= 0.145D-02 ANGLE= 59.0 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1339282 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5180843 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479875 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.205401 ------- UC.scf0 -------- --------- :ITE057: 57. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61447E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97870E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025721E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025721E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160475E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160475E-02 :DEN : DENSITY INTEGRALS = -20811.331614 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.19287 -4.19287 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60449 -4.19287 -1.41162 v5,v5c,v5x -5.60449 -4.19287 -1.41162 :VZERY:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 :VZERX:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 ------- UC.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)= -2.1230 E(BOTTOM)= -2.504 E(TOP)= -1.742 LOCAL ORBITAL :E1_0001: E( 1)= -0.1890 E(BOTTOM)= -1.006 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8350 E(BOTTOM)= 0.835 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3820 E(BOTTOM)= -0.382 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0890403 -0.2107044 -0.2107044 -0.2107044 0.2285076 :EIG00006: 0.9101891 0.9101891 0.9101891 1.0659828 1.1573939 :EIG00011: 1.1573939 1.1573939 1.2249679 1.2249679 1.2249679 :EIG00016: 1.3675651 1.3675651 1.4067893 1.4067893 1.4067893 :EIG00021: 1.4238385 1.9508624 3.0307279 3.0307279 3.0307279 :EIG00026: 3.0700976 3.0700976 3.0700976 3.2974159 3.2974159 :EIG00031: 3.5046135 3.7316770 3.7316770 3.7316770 3.9722841 :EIG00036: 3.9722841 3.9722841 4.1027318 4.1027318 4.4651976 :EIG00041: 4.4651976 4.4651976 4.6043763 4.6043763 4.6043763 :EIG00046: 4.7507237 4.7507237 4.7507237 4.8660138 5.0863037 :EIG00051: 5.0863037 5.1369821 5.1369821 5.1369821 5.3129477 :EIG00056: 5.3129477 5.3129477 5.3209568 5.3412403 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0890403 -2.0890403 -0.6073014 -0.6073014 -0.0376104 -0.0376104 -0.0376104 -0.0376104 0.2285076 0.2285076 0.9064557 0.9064557 0.9121774 0.9121774 0.9121774 0.9121774 1.0609504 1.0609504 1.1455611 1.1455611 1.1455611 1.1455611 1.1743883 1.1743883 1.2195169 1.2195169 1.2263740 1.2263740 1.2263740 1.2263740 1.3696668 1.3696668 1.3696668 1.3696668 1.4052084 1.4052084 1.4052084 1.4052084 1.4212080 1.4212080 1.4238385 1.4238385 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.228508 0.526563 1.00000000 :BAN00011: 11 0.651340 0.906456 1.00000000 :BAN00012: 12 0.651340 0.906456 1.00000000 :BAN00013: 13 0.792360 0.957223 1.00000000 :BAN00014: 14 0.792360 0.957223 1.00000000 :BAN00015: 15 0.801035 1.041447 1.00000000 :BAN00016: 16 0.801035 1.041447 1.00000000 :BAN00017: 17 0.956393 1.109762 0.95905160 :BAN00018: 18 0.956393 1.109762 0.95905160 :BAN00019: 19 1.074867 1.145561 0.04094840 :BAN00020: 20 1.074867 1.145561 0.04094840 :BAN00021: 21 1.116428 1.145561 0.00000000 :BAN00022: 22 1.116428 1.145561 0.00000000 :BAN00023: 23 1.174388 1.202611 0.00000000 :BAN00024: 24 1.174388 1.202611 0.00000000 :BAN00025: 25 1.189775 1.223842 0.00000000 Energy to separate low and high energystates: 0.60134 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59470 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00352 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.518580 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0476 5.2628 0.7774 2.4212 0.0000 0.0000 0.0000 0.4054 0.3923 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9656 -2.0341 4.9923 -0.2961 0.0952 0.3281 0.0329 0.3661 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7844 0.2705 0.8893 0.6822 0.8793 2.3883 1.0520 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.349295 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5310 2.6768 0.1070 0.0254 0.0000 0.0000 0.0000 0.0663 0.0694 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4741 0.2969 0.1763 -0.1086 0.0413 -0.2329 0.0118 -0.3187 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0568 0.8745 2.5005 0.8634 0.0656 0.9838 0.0136 0.9711 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.427757315 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.64483223976 = 10.1982862712 sum_i Sigma_oo(i)*n(i)/2= 11.2851981702 *n/2= 11.7291138131 :EORB -0.300189185109 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.670467213 Ry :2S 001: 2S -1588.119004708 Ry :2PP001: 2P* -1531.012318661 Ry :2P 001: 2P -1249.669627378 Ry :3S 001: 3S -399.845329103 Ry :3PP001: 3P* -373.967291081 Ry :3P 001: 3P -309.144826635 Ry :3DD001: 3D* -268.299519775 Ry :3D 001: 3D -255.152945679 Ry :4S 001: 4S -100.838506733 Ry :4PP001: 4P* -89.199986298 Ry :4P 001: 4P -72.292553833 Ry :4DD001: 4D* -53.796102394 Ry :4D 001: 4D -50.688384270 Ry :5S 001: 5S -21.345630897 Ry :5PP001: 5P* -16.830822560 Ry :5P 001: 5P -12.819347782 Ry :4FF001: 4F* -26.378506966 Ry :4F 001: 4F -25.568845967 Ry :5DD001: 5D* -6.222141875 Ry :5D 001: 5D -5.625925459 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.371124978 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3540.036607 0.000000 7225978.253708 7229518.290315 :RTO002: 2 5.127955 0.000000 122.797514 127.925470 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1321082 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5155446 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3492948 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99695 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1339282 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5180843 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479875 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023179 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010000 :DIS : CHARGE DISTANCE ( 0.0023179 for atom 1 spin 1) 0.0016590 :BIG check (qbig,qrms,qtot) 0.773D-03 0.126D-02 0.166D-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 11.31545 DISTAN 0.0000590 :CHARG: CLM CHARGE TOTAL 15.84208 DISTAN 0.0004883 :REDuction and DMIX in Broyd: 1.0967 0.2000 :INFO : Dynamic rescale 0.639D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 1.4017 Expected 0.0162 Next 0.0134 All 1.5503 :INFO : Bounds 0.666D-01 0.200D+00 0.747D+01 0.666D-01 :DIRM : MEMORY 8/8 RESCALE 6.393 RED 1.402 PRED 0.016 NEXT 0.013 :INFO : DMIXM and Projections 0.666D-01 0.134D-01 :DIRP : |BROYD|= 0.885D-04 |PRATT|= 0.180D-03 ANGLE= 71.5 DEGREES :DIRB : |BROYD|= 0.126D-03 |PRATT|= 0.145D-02 ANGLE= 57.6 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1339332 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5180756 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479912 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.206831 ------- UC.scf0 -------- --------- :ITE058: 58. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61447E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97870E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025697E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025697E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160493E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160493E-02 :DEN : DENSITY INTEGRALS = -20811.331293 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.19287 -4.19287 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60449 -4.19287 -1.41162 v5,v5c,v5x -5.60449 -4.19287 -1.41162 :VZERY:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 :VZERX:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 ------- UC.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)= -2.1230 E(BOTTOM)= -2.504 E(TOP)= -1.742 LOCAL ORBITAL :E1_0001: E( 1)= -0.1890 E(BOTTOM)= -1.006 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8350 E(BOTTOM)= 0.835 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3820 E(BOTTOM)= -0.382 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0890435 -0.2107066 -0.2107066 -0.2107066 0.2285091 :EIG00006: 0.9101892 0.9101892 0.9101892 1.0659801 1.1573936 :EIG00011: 1.1573936 1.1573936 1.2249641 1.2249641 1.2249641 :EIG00016: 1.3675648 1.3675648 1.4067875 1.4067875 1.4067875 :EIG00021: 1.4238394 1.9508612 3.0307276 3.0307276 3.0307276 :EIG00026: 3.0700978 3.0700978 3.0700978 3.2974158 3.2974158 :EIG00031: 3.5046139 3.7316774 3.7316774 3.7316774 3.9722841 :EIG00036: 3.9722841 3.9722841 4.1027320 4.1027320 4.4651975 :EIG00041: 4.4651975 4.4651975 4.6043759 4.6043759 4.6043759 :EIG00046: 4.7507241 4.7507241 4.7507241 4.8660139 5.0863042 :EIG00051: 5.0863042 5.1369828 5.1369828 5.1369828 5.3129487 :EIG00056: 5.3129487 5.3129487 5.3209580 5.3412403 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0890435 -2.0890435 -0.6073040 -0.6073040 -0.0376124 -0.0376124 -0.0376124 -0.0376124 0.2285091 0.2285091 0.9064560 0.9064560 0.9121773 0.9121773 0.9121773 0.9121773 1.0609477 1.0609477 1.1455608 1.1455608 1.1455608 1.1455608 1.1743881 1.1743881 1.2195131 1.2195131 1.2263702 1.2263702 1.2263702 1.2263702 1.3696665 1.3696665 1.3696665 1.3696665 1.4052066 1.4052066 1.4052066 1.4052066 1.4212060 1.4212060 1.4238394 1.4238394 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.228509 0.526564 1.00000000 :BAN00011: 11 0.651341 0.906456 1.00000000 :BAN00012: 12 0.651341 0.906456 1.00000000 :BAN00013: 13 0.792361 0.957223 1.00000000 :BAN00014: 14 0.792361 0.957223 1.00000000 :BAN00015: 15 0.801036 1.041447 1.00000000 :BAN00016: 16 0.801036 1.041447 1.00000000 :BAN00017: 17 0.956393 1.109759 0.95905109 :BAN00018: 18 0.956393 1.109759 0.95905109 :BAN00019: 19 1.074865 1.145561 0.04094891 :BAN00020: 20 1.074865 1.145561 0.04094891 :BAN00021: 21 1.116425 1.145561 0.00000000 :BAN00022: 22 1.116425 1.145561 0.00000000 :BAN00023: 23 1.174388 1.202608 0.00000000 :BAN00024: 24 1.174388 1.202608 0.00000000 :BAN00025: 25 1.189772 1.223838 0.00000000 Energy to separate low and high energystates: 0.60134 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59470 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00353 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.519008 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0476 5.2628 0.7775 2.4216 0.0000 0.0000 0.0000 0.4055 0.3922 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9656 -2.0341 4.9923 -0.2961 0.0952 0.3281 0.0329 0.3661 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7843 0.2705 0.8894 0.6822 0.8793 2.3888 1.0521 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.349355 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5310 2.6769 0.1069 0.0254 0.0000 0.0000 0.0000 0.0663 0.0694 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4741 0.2969 0.1763 -0.1086 0.0413 -0.2329 0.0118 -0.3187 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0569 0.8746 2.5006 0.8634 0.0656 0.9838 0.0136 0.9714 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.428016520 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.64807267419 = 10.2017775964 sum_i Sigma_oo(i)*n(i)/2= 11.2914637922 *n/2= 11.7227328551 :EORB -0.299482025746 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.670467833 Ry :2S 001: 2S -1588.119006355 Ry :2PP001: 2P* -1531.012320051 Ry :2P 001: 2P -1249.669629009 Ry :3S 001: 3S -399.845332337 Ry :3PP001: 3P* -373.967294191 Ry :3P 001: 3P -309.144829957 Ry :3DD001: 3D* -268.299522843 Ry :3D 001: 3D -255.152948822 Ry :4S 001: 4S -100.838511066 Ry :4PP001: 4P* -89.199990613 Ry :4P 001: 4P -72.292558299 Ry :4DD001: 4D* -53.796106840 Ry :4D 001: 4D -50.688388762 Ry :5S 001: 5S -21.345636263 Ry :5PP001: 5P* -16.830827921 Ry :5P 001: 5P -12.819353121 Ry :4FF001: 4F* -26.378511482 Ry :4F 001: 4F -25.568850505 Ry :5DD001: 5D* -6.222147046 Ry :5D 001: 5D -5.625930577 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.371121924 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3540.037443 0.000000 7225978.251321 7229518.288765 :RTO002: 2 5.128104 0.000000 122.797514 127.925618 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1316193 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5159732 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3493550 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99695 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1339332 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5180756 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479912 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018637 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010388 :DIS : CHARGE DISTANCE ( 0.0018637 for atom 1 spin 1) 0.0014512 :BIG check (qbig,qrms,qtot) 0.621D-03 0.107D-02 0.145D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.31548 DISTAN 0.0000646 :CHARG: CLM CHARGE TOTAL 15.84208 DISTAN 0.0004129 :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.640D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.9788 Expected 0.0134 Next 0.0140 All 0.8500 :INFO : Bounds 0.783D-01 0.200D+00 0.717D+01 0.783D-01 :DIRM : MEMORY 8/8 RESCALE 6.398 RED 0.979 PRED 0.013 NEXT 0.014 :INFO : DMIXM and Projections 0.783D-01 0.140D-01 :DIRP : |BROYD|= 0.380D-04 |PRATT|= 0.232D-03 ANGLE= 88.2 DEGREES :DIRB : |BROYD|= 0.850D-04 |PRATT|= 0.145D-02 ANGLE= 56.9 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1339388 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5180694 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479918 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.205846 ------- UC.scf0 -------- --------- :ITE059: 59. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61447E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97870E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025707E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025707E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160501E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160501E-02 :DEN : DENSITY INTEGRALS = -20811.330552 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.19287 -4.19287 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60450 -4.19287 -1.41162 v5,v5c,v5x -5.60450 -4.19287 -1.41162 :VZERY:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 :VZERX:v0,v0c,v0x -0.90813 0.00000 -0.90813 v5,v5c,v5x -0.90813 0.00000 -0.90813 ------- UC.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)= -2.1230 E(BOTTOM)= -2.504 E(TOP)= -1.742 LOCAL ORBITAL :E1_0001: E( 1)= -0.1890 E(BOTTOM)= -1.006 E(TOP)= 0.628 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8350 E(BOTTOM)= 0.835 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3820 E(BOTTOM)= -0.382 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 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.0890471 -0.2107091 -0.2107091 -0.2107091 0.2285094 :EIG00006: 0.9101883 0.9101883 0.9101883 1.0659768 1.1573932 :EIG00011: 1.1573932 1.1573932 1.2249596 1.2249596 1.2249596 :EIG00016: 1.3675641 1.3675641 1.4067847 1.4067847 1.4067847 :EIG00021: 1.4238397 1.9508595 3.0307268 3.0307268 3.0307268 :EIG00026: 3.0700974 3.0700974 3.0700974 3.2974156 3.2974156 :EIG00031: 3.5046138 3.7316768 3.7316768 3.7316768 3.9722834 :EIG00036: 3.9722834 3.9722834 4.1027313 4.1027313 4.4651970 :EIG00041: 4.4651970 4.4651970 4.6043752 4.6043752 4.6043752 :EIG00046: 4.7507241 4.7507241 4.7507241 4.8660133 5.0863046 :EIG00051: 5.0863046 5.1369829 5.1369829 5.1369829 5.3129492 :EIG00056: 5.3129492 5.3129492 5.3209588 5.3412399 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- UC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 118 WEIGHT= 1.00 EIGENVALUES ARE: -2.0890471 -2.0890471 -0.6073069 -0.6073069 -0.0376147 -0.0376147 -0.0376147 -0.0376147 0.2285094 0.2285094 0.9064553 0.9064553 0.9121762 0.9121762 0.9121762 0.9121762 1.0609444 1.0609444 1.1455603 1.1455603 1.1455603 1.1455603 1.1743877 1.1743877 1.2195087 1.2195087 1.2263658 1.2263658 1.2263658 1.2263658 1.3696658 1.3696658 1.3696658 1.3696658 1.4052038 1.4052038 1.4052038 1.4052038 1.4212031 1.4212031 1.4238397 1.4238397 ******************************************************** ------- UC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.228509 0.526564 1.00000000 :BAN00011: 11 0.651341 0.906455 1.00000000 :BAN00012: 12 0.651341 0.906455 1.00000000 :BAN00013: 13 0.792361 0.957223 1.00000000 :BAN00014: 14 0.792361 0.957223 1.00000000 :BAN00015: 15 0.801036 1.041446 1.00000000 :BAN00016: 16 0.801036 1.041446 1.00000000 :BAN00017: 17 0.956392 1.109755 0.95905072 :BAN00018: 18 0.956392 1.109755 0.95905072 :BAN00019: 19 1.074863 1.145560 0.04094928 :BAN00020: 20 1.074863 1.145560 0.04094928 :BAN00021: 21 1.116422 1.145560 0.00000000 :BAN00022: 22 1.116422 1.145560 0.00000000 :BAN00023: 23 1.174388 1.202605 0.00000000 :BAN00024: 24 1.174388 1.202605 0.00000000 :BAN00025: 25 1.189768 1.223834 0.00000000 Energy to separate low and high energystates: 0.60134 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59469 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 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 = 18.000 :FER : F E R M I - ENERGY = 1.00350 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.519159 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0476 5.2628 0.7773 2.4220 0.0000 0.0000 0.0000 0.4054 0.3921 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9656 -2.0341 4.9924 -0.2961 0.0952 0.3281 0.0329 0.3661 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0820 0.7839 0.2704 0.8893 0.6821 0.8794 2.3891 1.0521 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.349215 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5310 2.6768 0.1069 0.0254 0.0000 0.0000 0.0000 0.0663 0.0694 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4741 0.2969 0.1763 -0.1086 0.0413 -0.2329 0.0118 -0.3187 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0568 0.8745 2.5005 0.8635 0.0656 0.9838 0.0136 0.9714 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 :SUM : SUM OF EIGENVALUES = 4.428430070 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 7.64702950169 = 10.2000656974 sum_i Sigma_oo(i)*n(i)/2= 11.289319854 *n/2= 11.7435991483 :EORB -0.301092341918 ------- UC.scfc -------- 1.ATOM U 21 CORE STATES :1S 001: 1S -8509.670478344 Ry :2S 001: 2S -1588.119016751 Ry :2PP001: 2P* -1531.012330472 Ry :2P 001: 2P -1249.669639404 Ry :3S 001: 3S -399.845342500 Ry :3PP001: 3P* -373.967304380 Ry :3P 001: 3P -309.144840083 Ry :3DD001: 3D* -268.299533038 Ry :3D 001: 3D -255.152959000 Ry :4S 001: 4S -100.838520520 Ry :4PP001: 4P* -89.200000073 Ry :4P 001: 4P -72.292567606 Ry :4DD001: 4D* -53.796116160 Ry :4D 001: 4D -50.688398037 Ry :5S 001: 5S -21.345644189 Ry :5PP001: 5P* -16.830835700 Ry :5P 001: 5P -12.819360469 Ry :4FF001: 4F* -26.378520813 Ry :4F 001: 4F -25.568859813 Ry :5DD001: 5D* -6.222153861 Ry :5D 001: 5D -5.625937232 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.371120932 Ry ------- UC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3540.037524 0.000000 7225978.253446 7229518.290970 :RTO002: 2 5.127990 0.000000 122.797514 127.925504 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1316095 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5161235 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3492146 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99695 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1339388 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5180694 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479918 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017412 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009315 :DIS : CHARGE DISTANCE ( 0.0017412 for atom 1 spin 1) 0.0013364 :BIG check (qbig,qrms,qtot) 0.580D-03 0.987D-03 0.134D-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 11.31550 DISTAN 0.0000544 :CHARG: CLM CHARGE TOTAL 15.84208 DISTAN 0.0003826 :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.637D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.8848 Expected 0.0140 Next 0.0150 All 0.9246 :INFO : Bounds 0.847D-01 0.200D+00 0.667D+01 0.847D-01 :DIRM : MEMORY 8/8 RESCALE 6.368 RED 0.885 PRED 0.014 NEXT 0.015 :INFO : DMIXM and Projections 0.847D-01 0.150D-01 :DIRP : |BROYD|= 0.187D-04 |PRATT|= 0.210D-03 ANGLE= 89.1 DEGREES :DIRB : |BROYD|= 0.509D-04 |PRATT|= 0.145D-02 ANGLE= 53.2 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1339419 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5180658 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479923 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.207013