------- CmO2.scf0 -------- --------- :ITE024: 24. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.21966E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74859E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6846193E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6846193E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6245380E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6245380E-02 :DEN : DENSITY INTEGRALS = -23163.393781 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.65327 -2.65327 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.33851 -2.65327 -0.68523 v5,v5c,v5x -3.33851 -2.65327 -0.68523 :VZERY:v0,v0c,v0x -0.82584 0.00000 -0.82584 v5,v5c,v5x -0.82584 0.00000 -0.82584 :VZERX:v0,v0c,v0x -0.82584 0.00000 -0.82584 v5,v5c,v5x -0.82584 0.00000 -0.82584 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9770 E(BOTTOM)= -3.368 E(TOP)= -2.586 LOCAL ORBITAL :E1_0001: E( 1)= -0.6560 E(BOTTOM)= -1.556 E(TOP)= 0.244 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6525 E(BOTTOM)= 0.365 E(TOP)= 0.940 APW+lo :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.435 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6550 E(BOTTOM)= -1.190 E(TOP)= -0.120 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9243069 -0.7123341 -0.7123341 -0.7123341 -0.6824298 :EIG00006: -0.5560632 0.2929121 0.2929121 0.2929121 0.5007709 :EIG00011: 0.5007709 0.5007709 0.6914111 0.6914111 0.6914111 :EIG00016: 0.7239135 0.7787735 0.7787735 0.7787735 1.0316787 :EIG00021: 1.0842779 1.0842779 1.5932695 1.5932695 1.5932695 :EIG00026: 1.7818578 1.7818578 1.7818578 2.1759246 2.5703839 :EIG00031: 2.5703839 2.6428922 2.6428922 2.6428922 3.0221354 :EIG00036: 3.0221354 3.0221354 3.1827361 3.1827361 3.1827361 :EIG00041: 3.3281201 3.6740749 3.6740749 3.7750651 3.7750651 :EIG00046: 3.7750651 3.8257426 3.8257426 3.8533418 3.9116767 :EIG00051: 3.9116767 3.9116767 4.1615248 4.1615248 4.1615248 :EIG00056: 4.2440282 4.2845313 4.2845313 4.2845313 4.3918144 :EIG00061: 4.3918144 4.3918144 4.4693001 4.4693001 4.4693001 :EIG00066: 4.7871526 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.40750000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.9243069 -2.9243069 -1.3932324 -1.3932324 -0.6824298 -0.6824298 -0.5560718 -0.5560718 -0.5171306 -0.5171306 -0.5171306 -0.5171306 0.2905840 0.2905840 0.2905840 0.2905840 0.2968455 0.2968455 0.4945206 0.4945206 0.4945206 0.4945206 0.5011885 0.5011885 0.6422461 0.6422461 0.6814331 0.6814331 0.6814331 0.6814331 0.7576846 0.7576846 0.7865739 0.7865739 0.7865739 0.7865739 0.8061981 0.8061981 1.0316787 1.0316787 1.0819758 1.0819758 1.0819758 1.0819758 1.5794459 1.5794459 1.5794459 1.5794459 1.6221317 1.6221317 1.6676128 1.6676128 1.8158924 1.8158924 1.8158924 1.8158924 2.1759246 2.1759246 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.395094 0.499031 1.00000000 :BAN00021: 21 0.464226 0.526404 1.00000000 :BAN00022: 22 0.464226 0.526404 1.00000000 :BAN00023: 23 0.489782 0.556018 1.00000000 :BAN00024: 24 0.489782 0.556018 1.00000000 :BAN00025: 25 0.617057 0.650106 1.00000000 :BAN00026: 26 0.617057 0.650106 1.00000000 :BAN00027: 27 0.646878 0.681433 1.00000000 :BAN00028: 28 0.646878 0.681433 1.00000000 :BAN00029: 29 0.663257 0.681433 1.00000000 :BAN00030: 30 0.663257 0.681433 1.00000000 :BAN00031: 31 0.716718 0.759956 0.00000000 :BAN00032: 32 0.716718 0.759956 0.00000000 :BAN00033: 33 0.737737 0.786574 0.00000000 :BAN00034: 34 0.737737 0.786574 0.00000000 :BAN00035: 35 0.748718 0.786574 0.00000000 Energy to separate low and high energystates: 0.56706 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.18143 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.089893 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0258 5.3911 0.4563 6.2016 0.0000 0.0000 0.0000 0.0911 0.3825 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0236 -2.7944 5.3514 -0.7794 0.4281 0.3604 1.9262 0.3943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0021 0.6663 0.0397 0.6494 0.0282 0.6555 4.2754 0.6723 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.742774 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8536 4.8104 0.0547 0.0169 0.0000 0.0000 0.0000 0.0192 0.0508 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8477 -0.6010 4.3626 0.3950 0.0437 -0.1891 0.0129 -0.3319 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0058 0.6811 0.4478 0.6507 0.0110 0.6699 0.0040 0.6736 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 30.603870 :SUM : SUM OF EIGENVALUES = -7.260068034 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.948345610 Ry :2S 001: 2S -1793.866291053 Ry :2PP001: 2P* -1731.295015148 Ry :2P 001: 2P -1382.571825325 Ry :3S 001: 3S -458.310948408 Ry :3PP001: 3P* -430.014203383 Ry :3P 001: 3P -348.750912044 Ry :3DD001: 3D* -305.006807670 Ry :3D 001: 3D -288.951354101 Ry :4S 001: 4S -119.018955041 Ry :4PP001: 4P* -106.137673789 Ry :4P 001: 4P -84.494898884 Ry :4DD001: 4D* -64.319611449 Ry :4D 001: 4D -60.403661682 Ry :5S 001: 5S -26.225203702 Ry :5PP001: 5P* -21.070695526 Ry :5P 001: 5P -15.678979832 Ry :4FF001: 4F* -33.842185689 Ry :4F 001: 4F -32.784786543 Ry :5DD001: 5D* -8.178217386 Ry :5D 001: 5D -7.372738461 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.461609372 Ry :WARNING: K-list has changed ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5607.659274 0.000000 10504271.673491 10509879.332764 :RTO002: 2 15.314996 0.000000 304.053790 319.368786 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0277689 :NTO001: TOTAL CHARGE IN SPHERE 1 = 92.0878583 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.7427741 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.60118 0.99466 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0059754 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.3411120 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.3264563 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1975270 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.3322056 :DIS : CHARGE DISTANCE ( 0.3322056 for atom 2 spin 1) 0.2873127 :BIG check (qbig,qrms,qtot) 0.111D+00 0.208D+00 0.287D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 14.27336 DISTAN 0.2128288 :CHARG: CLM CHARGE TOTAL 15.81587 DISTAN 0.0835061 :REDuction and DMIX in Broyd: 0.6629 0.1326 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9914909 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.3347806 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.3368643 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63037.977892 ------- CmO2.scf0 -------- --------- :ITE025: 25. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.21572E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74704E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6840673E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6840673E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6277091E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6277091E-02 :DEN : DENSITY INTEGRALS = -23162.572996 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.65538 -2.65538 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.33912 -2.65538 -0.68374 v5,v5c,v5x -3.33912 -2.65538 -0.68374 :VZERY:v0,v0c,v0x -0.82458 0.00000 -0.82458 v5,v5c,v5x -0.82458 0.00000 -0.82458 :VZERX:v0,v0c,v0x -0.82458 0.00000 -0.82458 v5,v5c,v5x -0.82458 0.00000 -0.82458 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9845 E(BOTTOM)= -3.375 E(TOP)= -2.594 LOCAL ORBITAL :E1_0001: E( 1)= -0.6610 E(BOTTOM)= -1.560 E(TOP)= 0.238 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6450 E(BOTTOM)= 0.355 E(TOP)= 0.935 APW+lo :E2_0001: E( 2)= 0.4300 E(BOTTOM)= 0.430 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6500 E(BOTTOM)= -1.186 E(TOP)= -0.114 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9312713 -0.7180221 -0.7180221 -0.7180221 -0.6785595 :EIG00006: -0.5512264 0.2952472 0.2952472 0.2952472 0.5013281 :EIG00011: 0.5013281 0.5013281 0.6837996 0.6837996 0.6837996 :EIG00016: 0.7164276 0.7752214 0.7752214 0.7752214 1.0309838 :EIG00021: 1.0808304 1.0808304 1.5929409 1.5929409 1.5929409 :EIG00026: 1.7798693 1.7798693 1.7798693 2.1737580 2.5681468 :EIG00031: 2.5681468 2.6422424 2.6422424 2.6422424 3.0207928 :EIG00036: 3.0207928 3.0207928 3.1803888 3.1803888 3.1803888 :EIG00041: 3.3286822 3.6707723 3.6707723 3.7740049 3.7740049 :EIG00046: 3.7740049 3.8262633 3.8262633 3.8511474 3.9091295 :EIG00051: 3.9091295 3.9091295 4.1605479 4.1605479 4.1605479 :EIG00056: 4.2413734 4.2828231 4.2828231 4.2828231 4.3897957 :EIG00061: 4.3897957 4.3897957 4.4669721 4.4669721 4.4669721 :EIG00066: 4.7857009 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.41500000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.9312713 -2.9312713 -1.3996285 -1.3996285 -0.6785595 -0.6785595 -0.5512354 -0.5512354 -0.5225313 -0.5225313 -0.5225313 -0.5225313 0.2928809 0.2928809 0.2928809 0.2928809 0.2992411 0.2992411 0.4940370 0.4940370 0.4940370 0.4940370 0.5028009 0.5028009 0.6346117 0.6346117 0.6755106 0.6755106 0.6755106 0.6755106 0.7502071 0.7502071 0.7822870 0.7822870 0.7822870 0.7822870 0.8017297 0.8017297 1.0309838 1.0309838 1.0785349 1.0785349 1.0785349 1.0785349 1.5790728 1.5790728 1.5790728 1.5790728 1.6218855 1.6218855 1.6653070 1.6653070 1.8140134 1.8140134 1.8140134 1.8140134 2.1737580 2.1737580 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.397263 0.499932 1.00000000 :BAN00021: 21 0.465810 0.528309 1.00000000 :BAN00022: 22 0.465810 0.528309 1.00000000 :BAN00023: 23 0.490117 0.558262 1.00000000 :BAN00024: 24 0.490117 0.558262 1.00000000 :BAN00025: 25 0.609522 0.643090 1.00000000 :BAN00026: 26 0.609522 0.643090 1.00000000 :BAN00027: 27 0.639955 0.675511 1.00000000 :BAN00028: 28 0.639955 0.675511 1.00000000 :BAN00029: 29 0.657363 0.675698 1.00000000 :BAN00030: 30 0.657363 0.675698 1.00000000 :BAN00031: 31 0.709421 0.752706 0.00000000 :BAN00032: 32 0.709421 0.752706 0.00000000 :BAN00033: 33 0.730551 0.782287 0.00000000 :BAN00034: 34 0.730551 0.782287 0.00000000 :BAN00035: 35 0.741976 0.782287 0.00000000 Energy to separate low and high energystates: 0.55952 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.17570 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.849083 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0269 5.3919 0.4584 5.9573 0.0000 0.0000 0.0000 0.0932 0.3825 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0259 -2.7987 5.3741 -0.7807 0.4466 0.3574 0.9144 0.4670 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0010 0.6719 0.0178 0.6607 0.0118 0.6675 5.0429 0.6626 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.563124 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8535 4.6316 0.0542 0.0168 0.0000 0.0000 0.0000 0.0191 0.0504 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8487 -0.5955 4.3631 0.3971 0.0426 -0.2009 0.0126 -0.3473 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0047 0.6696 0.2685 0.6612 0.0115 0.6666 0.0042 0.6642 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.984668 :SUM : SUM OF EIGENVALUES = -8.018187328 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.959662642 Ry :2S 001: 2S -1793.877649978 Ry :2PP001: 2P* -1731.306364675 Ry :2P 001: 2P -1382.583183898 Ry :3S 001: 3S -458.322239422 Ry :3PP001: 3P* -430.025509231 Ry :3P 001: 3P -348.762172173 Ry :3DD001: 3D* -305.018116986 Ry :3D 001: 3D -288.962653294 Ry :4S 001: 4S -119.029725670 Ry :4PP001: 4P* -106.148451180 Ry :4P 001: 4P -84.505563617 Ry :4DD001: 4D* -64.330293675 Ry :4D 001: 4D -60.414312232 Ry :5S 001: 5S -26.235082235 Ry :5PP001: 5P* -21.080499532 Ry :5P 001: 5P -15.688505749 Ry :4FF001: 4F* -33.852901203 Ry :4F 001: 4F -32.795485687 Ry :5DD001: 5D* -8.187457158 Ry :5D 001: 5D -7.381872252 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.448273794 Ry ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5612.983755 0.000000 10504273.271247 10509886.255002 :RTO002: 2 15.290775 0.000000 304.046384 319.337159 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0086739 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.8470528 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5631235 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 111.98197 1.00016 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9914909 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.3347806 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.3368643 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.3844697 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1817702 :DIS : CHARGE DISTANCE ( 0.3844697 for atom 1 spin 1) 0.2493367 :BIG check (qbig,qrms,qtot) 0.128D+00 0.189D+00 0.249D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 14.20337 DISTAN 0.0265284 :CHARG: CLM CHARGE TOTAL 15.81586 DISTAN 0.0868656 :REDuction and DMIX in Broyd: 0.7073 0.1415 :INFO : Dynamic rescale 0.248D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.7408 Expected 1.0000 Next 0.9696 All 0.8425 :INFO : Bounds 0.297D-01 0.200D+00 0.103D+00 0.297D-01 :DIRM : MEMORY 1/8 RESCALE 2.480 RED 0.741 PRED 1.000 NEXT 0.970 :INFO : DMIXM and Projections 0.297D-01 0.970D+00 :DIRP : |BROYD|= 0.679D-02 |PRATT|= 0.105D-01 ANGLE= 26.8 DEGREES :DIRB : |BROYD|= 0.923D-01 |PRATT|= 0.120D+00 ANGLE= 2.8 DEGREES MSEC1 MIXING SCHEME WITH 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9915474 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.3238092 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.3423217 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63038.690140 ------- CmO2.scf0 -------- --------- :ITE026: 26. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.21428E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74797E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6833762E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6833762E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6312606E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6312606E-02 :DEN : DENSITY INTEGRALS = -23161.503958 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.66180 -2.66180 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.34531 -2.66180 -0.68352 v5,v5c,v5x -3.34531 -2.66180 -0.68352 :VZERY:v0,v0c,v0x -0.82462 0.00000 -0.82462 v5,v5c,v5x -0.82462 0.00000 -0.82462 :VZERX:v0,v0c,v0x -0.82462 0.00000 -0.82462 v5,v5c,v5x -0.82462 0.00000 -0.82462 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9910 E(BOTTOM)= -3.381 E(TOP)= -2.601 LOCAL ORBITAL :E1_0001: E( 1)= -0.6670 E(BOTTOM)= -1.566 E(TOP)= 0.232 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6375 E(BOTTOM)= 0.350 E(TOP)= 0.925 APW+lo :E2_0001: E( 2)= 0.4250 E(BOTTOM)= 0.425 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6460 E(BOTTOM)= -1.184 E(TOP)= -0.108 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9381858 -0.7229625 -0.7229625 -0.7229625 -0.6749631 :EIG00006: -0.5470242 0.2978044 0.2978044 0.2978044 0.5013645 :EIG00011: 0.5013645 0.5013645 0.6756757 0.6756757 0.6756757 :EIG00016: 0.7083535 0.7710844 0.7710844 0.7710844 1.0319232 :EIG00021: 1.0790605 1.0790605 1.5928164 1.5928164 1.5928164 :EIG00026: 1.7797642 1.7797642 1.7797642 2.1735407 2.5674565 :EIG00031: 2.5674565 2.6430771 2.6430771 2.6430771 3.0204581 :EIG00036: 3.0204581 3.0204581 3.1797521 3.1797521 3.1797521 :EIG00041: 3.3299630 3.6695541 3.6695541 3.7742970 3.7742970 :EIG00046: 3.7742970 3.8281699 3.8281699 3.8505172 3.9084945 :EIG00051: 3.9084945 3.9084945 4.1614307 4.1614307 4.1614307 :EIG00056: 4.2408667 4.2831280 4.2831280 4.2831280 4.3897175 :EIG00061: 4.3897175 4.3897175 4.4666503 4.4666503 4.4666503 :EIG00066: 4.7860285 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42250000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.9381858 -2.9381858 -1.4056258 -1.4056258 -0.6749631 -0.6749631 -0.5470337 -0.5470337 -0.5270829 -0.5270829 -0.5270829 -0.5270829 0.2954072 0.2954072 0.2954072 0.2954072 0.3018468 0.3018468 0.4929738 0.4929738 0.4929738 0.4929738 0.5039183 0.5039183 0.6264021 0.6264021 0.6690393 0.6690393 0.6690393 0.6690393 0.7421933 0.7421933 0.7775081 0.7775081 0.7775081 0.7775081 0.7966950 0.7966950 1.0319232 1.0319232 1.0767621 1.0767621 1.0767621 1.0767621 1.5789092 1.5789092 1.5789092 1.5789092 1.6218507 1.6218507 1.6648884 1.6648884 1.8140019 1.8140019 1.8140019 1.8140019 2.1735407 2.1735407 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.399287 0.500312 1.00000000 :BAN00021: 21 0.467147 0.530628 1.00000000 :BAN00022: 22 0.467147 0.530628 1.00000000 :BAN00023: 23 0.491349 0.559585 1.00000000 :BAN00024: 24 0.491349 0.559585 1.00000000 :BAN00025: 25 0.601496 0.635566 1.00000000 :BAN00026: 26 0.601496 0.635566 1.00000000 :BAN00027: 27 0.632547 0.669039 1.00000000 :BAN00028: 28 0.632547 0.669039 1.00000000 :BAN00029: 29 0.651086 0.670375 1.00000000 :BAN00030: 30 0.651086 0.670375 1.00000000 :BAN00031: 31 0.701774 0.744926 0.00000000 :BAN00032: 32 0.701774 0.744926 0.00000000 :BAN00033: 33 0.722894 0.777508 0.00000000 :BAN00034: 34 0.722894 0.777508 0.00000000 :BAN00035: 35 0.734809 0.777508 0.00000000 Energy to separate low and high energystates: 0.19553 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.17037 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.837306 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0274 5.3897 0.4639 5.9419 0.0000 0.0000 0.0000 0.0943 0.3868 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9586 -2.9170 5.0819 -0.8561 0.0339 -0.5640 0.0151 -0.5397 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0689 0.4276 0.3078 0.4378 0.4300 0.4308 5.9268 0.6168 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.461555 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8524 4.5315 0.0538 0.0167 0.0000 0.0000 0.0000 0.0190 0.0502 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8259 -0.6035 0.1041 -0.6472 0.0221 -0.7944 0.0075 -0.8800 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0265 0.4442 4.4274 0.4364 0.0317 0.5087 0.0092 0.5290 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.761816 :SUM : SUM OF EIGENVALUES = -8.386948831 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.974634789 Ry :2S 001: 2S -1793.892666184 Ry :2PP001: 2P* -1731.321371655 Ry :2P 001: 2P -1382.598199138 Ry :3S 001: 3S -458.337080836 Ry :3PP001: 3P* -430.040382401 Ry :3P 001: 3P -348.776952141 Ry :3DD001: 3D* -305.032996876 Ry :3D 001: 3D -288.977511703 Ry :4S 001: 4S -119.043552854 Ry :4PP001: 4P* -106.162291786 Ry :4P 001: 4P -84.519186939 Ry :4DD001: 4D* -64.343950798 Ry :4D 001: 4D -60.427908195 Ry :5S 001: 5S -26.247206928 Ry :5PP001: 5P* -21.092485888 Ry :5P 001: 5P -15.699976137 Ry :4FF001: 4F* -33.866619739 Ry :4F 001: 4F -32.809172687 Ry :5DD001: 5D* -8.198402527 Ry :5D 001: 5D -7.392623253 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.439519525 Ry ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5618.183249 0.000000 10504276.360445 10509894.543694 :RTO002: 2 15.263797 0.000000 304.042519 319.306316 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0007310 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.8352837 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4615553 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 111.75913 1.00216 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9915474 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.3238092 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.3423217 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.3857543 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0959026 :DIS : CHARGE DISTANCE ( 0.3857543 for atom 1 spin 1) 0.1925198 :BIG check (qbig,qrms,qtot) 0.129D+00 0.167D+00 0.193D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 14.20328 DISTAN 0.0959224 :CHARG: CLM CHARGE TOTAL 15.81565 DISTAN 0.0804731 :REDuction and DMIX in Broyd: 0.7804 0.1561 :INFO : Dynamic rescale 0.254D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 2.6394 Expected 0.9696 Next 0.3434 All 0.9780 :INFO : Bounds 0.303D-01 0.200D+00 0.291D+00 0.303D-01 :DIRM : MEMORY 2/8 RESCALE 2.545 RED 2.639 PRED 0.970 NEXT 0.343 :INFO : DMIXM and Projections 0.303D-01 0.343D+00 :DIRP : |BROYD|= 0.148D+00 |PRATT|= 0.398D-01 ANGLE= 4.4 DEGREES :DIRB : |BROYD|= 0.316D+00 |PRATT|= 0.120D+00 ANGLE= 11.3 DEGREES MSEC1 MIXING SCHEME WITH 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0201923 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.2864782 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.3466647 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63039.012349 ------- CmO2.scf0 -------- --------- :ITE027: 27. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.21543E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75516E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6766770E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6766770E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6403003E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6403003E-02 :DEN : DENSITY INTEGRALS = -23158.397615 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.68669 -2.68669 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.37215 -2.68669 -0.68547 v5,v5c,v5x -3.37215 -2.68669 -0.68547 :VZERY:v0,v0c,v0x -0.82725 0.00000 -0.82725 v5,v5c,v5x -0.82725 0.00000 -0.82725 :VZERX:v0,v0c,v0x -0.82725 0.00000 -0.82725 v5,v5c,v5x -0.82725 0.00000 -0.82725 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -3.0085 E(BOTTOM)= -3.396 E(TOP)= -2.621 LOCAL ORBITAL :E1_0001: E( 1)= -0.6810 E(BOTTOM)= -1.576 E(TOP)= 0.214 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6150 E(BOTTOM)= 0.330 E(TOP)= 0.900 APW+lo :E2_0001: E( 2)= 0.4150 E(BOTTOM)= 0.415 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6360 E(BOTTOM)= -1.174 E(TOP)= -0.098 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9555868 -0.7340537 -0.7340537 -0.7340537 -0.6664532 :EIG00006: -0.5377227 0.3046533 0.3046533 0.3046533 0.4998131 :EIG00011: 0.4998131 0.4998131 0.6542134 0.6542134 0.6542134 :EIG00016: 0.6866665 0.7601197 0.7601197 0.7601197 1.0374607 :EIG00021: 1.0778203 1.0778203 1.5927801 1.5927801 1.5927801 :EIG00026: 1.7832181 1.7832181 1.7832181 2.1768133 2.5687011 :EIG00031: 2.5687011 2.6480306 2.6480306 2.6480306 3.0216093 :EIG00036: 3.0216093 3.0216093 3.1818708 3.1818708 3.1818708 :EIG00041: 3.3348417 3.6704860 3.6704860 3.7775975 3.7775975 :EIG00046: 3.7775975 3.8356654 3.8356654 3.8519877 3.9105797 :EIG00051: 3.9105797 3.9105797 4.1673930 4.1673930 4.1673930 :EIG00056: 4.2437378 4.2878019 4.2878019 4.2878019 4.3936553 :EIG00061: 4.3936553 4.3936553 4.4704583 4.4704583 4.4704583 :EIG00066: 4.7909209 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.43500000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.9555868 -2.9555868 -1.4200809 -1.4200809 -0.6664532 -0.6664532 -0.5377333 -0.5377333 -0.5370115 -0.5370115 -0.5370114 -0.5370114 0.3021916 0.3021916 0.3021916 0.3021916 0.3087954 0.3087954 0.4883570 0.4883570 0.4883570 0.4883570 0.5052872 0.5052872 0.6045514 0.6045514 0.6518050 0.6518050 0.6518050 0.6518050 0.7208127 0.7208127 0.7651581 0.7651581 0.7651581 0.7651581 0.7833390 0.7833390 1.0374607 1.0374607 1.0754947 1.0754947 1.0754947 1.0754947 1.5787818 1.5787818 1.5787818 1.5787818 1.6220614 1.6220614 1.6675361 1.6675361 1.8176585 1.8176585 1.8176585 1.8176585 2.1768133 2.1768133 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.403831 0.500058 1.00000000 :BAN00021: 21 0.469589 0.537452 1.00000000 :BAN00022: 22 0.469589 0.537452 1.00000000 :BAN00023: 23 0.493238 0.559342 1.00000000 :BAN00024: 24 0.493238 0.559342 1.00000000 :BAN00025: 25 0.580309 0.617043 1.00000000 :BAN00026: 26 0.580309 0.617043 1.00000000 :BAN00027: 27 0.613200 0.651805 1.00000000 :BAN00028: 28 0.613200 0.651805 1.00000000 :BAN00029: 29 0.634840 0.656712 1.00000000 :BAN00030: 30 0.634840 0.656712 1.00000000 :BAN00031: 31 0.681758 0.726135 0.00000000 :BAN00032: 32 0.681758 0.726135 0.00000000 :BAN00033: 33 0.702711 0.765158 0.00000000 :BAN00034: 34 0.702711 0.765158 0.00000000 :BAN00035: 35 0.716109 0.765158 0.00000000 Energy to separate low and high energystates: 0.20223 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.15671 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.748328 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0290 5.3993 0.4743 5.8311 0.0000 0.0000 0.0000 0.0972 0.3942 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9593 -2.9342 5.0975 -0.8666 0.0343 -0.5563 0.0155 -0.5319 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0697 0.4280 0.3018 0.4531 0.4400 0.4357 5.8157 0.6419 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.519231 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8510 4.5912 0.0535 0.0166 0.0000 0.0000 0.0000 0.0190 0.0499 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8244 -0.5945 0.1006 -0.6579 0.0219 -0.8036 0.0074 -0.8885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0265 0.4796 4.4905 0.4380 0.0316 0.5175 0.0091 0.5459 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.799989 :SUM : SUM OF EIGENVALUES = -8.381643703 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9454.017747160 Ry :2S 001: 2S -1793.936026201 Ry :2PP001: 2P* -1731.364675207 Ry :2P 001: 2P -1382.641557659 Ry :3S 001: 3S -458.380060425 Ry :3PP001: 3P* -430.083449458 Ry :3P 001: 3P -348.819747772 Ry :3DD001: 3D* -305.076082547 Ry :3D 001: 3D -289.020537988 Ry :4S 001: 4S -119.083422575 Ry :4PP001: 4P* -106.202201816 Ry :4P 001: 4P -84.558423959 Ry :4DD001: 4D* -64.383291840 Ry :4D 001: 4D -60.467060068 Ry :5S 001: 5S -26.281738231 Ry :5PP001: 5P* -21.126569558 Ry :5P 001: 5P -15.732388941 Ry :4FF001: 4F* -33.906161932 Ry :4F 001: 4F -32.848616990 Ry :5DD001: 5D* -8.229095578 Ry :5D 001: 5D -7.422678825 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.426711814 Ry ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5634.949960 0.000000 10504285.916983 10509920.866943 :RTO002: 2 15.234819 0.000000 304.040169 319.274989 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0125432 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.7463313 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5192308 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 111.79734 1.00181 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0201923 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.2864782 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.3466647 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.4303484 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1362155 :DIS : CHARGE DISTANCE ( 0.4303484 for atom 1 spin 1) 0.2342598 :BIG check (qbig,qrms,qtot) 0.143D+00 0.192D+00 0.234D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 14.34234 DISTAN 0.0741348 :CHARG: CLM CHARGE TOTAL 15.81461 DISTAN 0.0895653 :REDuction and DMIX in Broyd: 0.7259 0.1452 :INFO : Dynamic rescale 0.268D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.9581 Expected 0.3434 Next 0.3167 All 1.0778 :INFO : Bounds 0.281D-01 0.200D+00 0.316D+00 0.281D-01 :DIRM : MEMORY 3/8 RESCALE 2.676 RED 0.958 PRED 0.343 NEXT 0.317 :INFO : DMIXM and Projections 0.281D-01 0.317D+00 :DIRP : |BROYD|= 0.253D-01 |PRATT|= 0.300D-01 ANGLE= 8.8 DEGREES :DIRB : |BROYD|= 0.554D-01 |PRATT|= 0.121D+00 ANGLE= 15.9 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0248919 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.2798128 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.3476476 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63038.887809 ------- CmO2.scf0 -------- --------- :ITE028: 28. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.21554E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75639E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6759550E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6759550E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6418766E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6418766E-02 :DEN : DENSITY INTEGRALS = -23157.829569 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69106 -2.69106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.37683 -2.69106 -0.68577 v5,v5c,v5x -3.37683 -2.69106 -0.68577 :VZERY:v0,v0c,v0x -0.82768 0.00000 -0.82768 v5,v5c,v5x -0.82768 0.00000 -0.82768 :VZERX:v0,v0c,v0x -0.82768 0.00000 -0.82768 v5,v5c,v5x -0.82768 0.00000 -0.82768 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -3.0120 E(BOTTOM)= -3.399 E(TOP)= -2.625 LOCAL ORBITAL :E1_0001: E( 1)= -0.6840 E(BOTTOM)= -1.578 E(TOP)= 0.210 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6125 E(BOTTOM)= 0.330 E(TOP)= 0.895 APW+lo :E2_0001: E( 2)= 0.4150 E(BOTTOM)= 0.415 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6340 E(BOTTOM)= -1.172 E(TOP)= -0.096 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9588074 -0.7361379 -0.7361379 -0.7361379 -0.6648827 :EIG00006: -0.5359907 0.3058944 0.3058944 0.3058944 0.4993457 :EIG00011: 0.4993457 0.4993457 0.6502512 0.6502512 0.6502512 :EIG00016: 0.6826888 0.7582875 0.7582875 0.7582875 1.0384117 :EIG00021: 1.0775144 1.0775144 1.5927518 1.5927518 1.5927518 :EIG00026: 1.7837704 1.7837704 1.7837704 2.1773305 2.5688518 :EIG00031: 2.5688518 2.6488787 2.6488787 2.6488787 3.0217545 :EIG00036: 3.0217545 3.0217545 3.1820235 3.1820235 3.1820235 :EIG00041: 3.3355701 3.6705333 3.6705333 3.7781061 3.7781061 :EIG00046: 3.7781061 3.8369872 3.8369872 3.8521939 3.9108842 :EIG00051: 3.9108842 3.9108842 4.1683490 4.1683490 4.1683490 :EIG00056: 4.2441764 4.2885781 4.2885781 4.2885781 4.3941501 :EIG00061: 4.3941501 4.3941501 4.4707817 4.4707817 4.4707817 :EIG00066: 4.7914837 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.44000000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.9588074 -2.9588074 -1.4227620 -1.4227620 -0.6648827 -0.6648827 -0.5388785 -0.5388785 -0.5388785 -0.5388785 -0.5360015 -0.5360015 0.3034203 0.3034203 0.3034203 0.3034203 0.3100556 0.3100556 0.4872784 0.4872784 0.4872784 0.4872784 0.5053995 0.5053995 0.6005255 0.6005255 0.6486499 0.6486499 0.6486499 0.6486499 0.7168835 0.7168835 0.7630894 0.7630894 0.7630894 0.7630894 0.7810226 0.7810226 1.0384117 1.0384117 1.0751835 1.0751835 1.0751835 1.0751835 1.5787343 1.5787343 1.5787343 1.5787343 1.6220824 1.6220824 1.6679556 1.6679556 1.8182492 1.8182492 1.8182492 1.8182492 2.1773305 2.1773305 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.404599 0.499964 1.00000000 :BAN00021: 21 0.469912 0.538946 1.00000000 :BAN00022: 22 0.469912 0.538946 1.00000000 :BAN00023: 23 0.493451 0.558777 1.00000000 :BAN00024: 24 0.493451 0.558777 1.00000000 :BAN00025: 25 0.576392 0.613951 1.00000000 :BAN00026: 26 0.576392 0.613951 1.00000000 :BAN00027: 27 0.609700 0.648650 1.00000000 :BAN00028: 28 0.609700 0.648650 1.00000000 :BAN00029: 29 0.631713 0.654364 1.00000000 :BAN00030: 30 0.631713 0.654364 1.00000000 :BAN00031: 31 0.678049 0.722488 0.00000000 :BAN00032: 32 0.678049 0.722488 0.00000000 :BAN00033: 33 0.698994 0.763089 0.00000000 :BAN00034: 34 0.698994 0.763089 0.00000000 :BAN00035: 35 0.712717 0.763089 0.00000000 Energy to separate low and high energystates: 0.20343 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.15436 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.930954 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0297 5.4070 0.4796 6.0000 0.0000 0.0000 0.0000 0.0982 0.3985 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9595 -2.9374 5.1003 -0.8686 0.0344 -0.5548 0.0156 -0.5305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0702 0.4421 0.3067 0.4390 0.4452 0.4443 5.9844 0.6173 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.585978 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8514 4.6573 0.0536 0.0166 0.0000 0.0000 0.0000 0.0190 0.0500 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8241 -0.5929 0.1000 -0.6599 0.0219 -0.8050 0.0074 -0.8899 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0273 0.4488 4.5573 0.4377 0.0317 0.5093 0.0092 0.5282 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 30.134105 :SUM : SUM OF EIGENVALUES = -8.191490735 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9454.025645472 Ry :2S 001: 2S -1793.943967324 Ry :2PP001: 2P* -1731.372606648 Ry :2P 001: 2P -1382.649498455 Ry :3S 001: 3S -458.387927038 Ry :3PP001: 3P* -430.091332466 Ry :3P 001: 3P -348.827580359 Ry :3DD001: 3D* -305.083969076 Ry :3D 001: 3D -289.028413389 Ry :4S 001: 4S -119.090716696 Ry :4PP001: 4P* -106.209503381 Ry :4P 001: 4P -84.565601980 Ry :4DD001: 4D* -64.390489010 Ry :4D 001: 4D -60.474222513 Ry :5S 001: 5S -26.288055696 Ry :5PP001: 5P* -21.132805632 Ry :5P 001: 5P -15.738321233 Ry :4FF001: 4F* -33.913395799 Ry :4F 001: 4F -32.855832892 Ry :5DD001: 5D* -8.234716265 Ry :5D 001: 5D -7.428184147 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.424180551 Ry ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5639.033898 0.000000 10504287.669120 10509926.703017 :RTO002: 2 15.238521 0.000000 304.039593 319.278115 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0305331 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9289627 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5859776 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.13145 0.99883 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0248919 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.2798128 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.3476476 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2763664 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1870704 :DIS : CHARGE DISTANCE ( 0.2763664 for atom 1 spin 1) 0.2168358 :BIG check (qbig,qrms,qtot) 0.921D-01 0.156D+00 0.217D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 14.36500 DISTAN 0.0520588 :CHARG: CLM CHARGE TOTAL 15.81444 DISTAN 0.0680182 :REDuction and DMIX in Broyd: 0.7481 0.1496 :INFO : Dynamic rescale 0.278D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.7314 Expected 0.3167 Next 0.3731 All 0.7558 :INFO : Bounds 0.372D-01 0.200D+00 0.268D+00 0.372D-01 :DIRM : MEMORY 4/8 RESCALE 2.780 RED 0.731 PRED 0.317 NEXT 0.373 :INFO : DMIXM and Projections 0.372D-01 0.373D+00 :DIRP : |BROYD|= 0.516D-01 |PRATT|= 0.289D-01 ANGLE= 124.5 DEGREES :DIRB : |BROYD|= 0.325D+00 |PRATT|= 0.121D+00 ANGLE= 23.9 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0326727 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.2400012 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.3636631 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63038.675566 ------- CmO2.scf0 -------- --------- :ITE029: 29. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.21170E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.76072E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6704555E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6704555E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6559023E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6559023E-02 :DEN : DENSITY INTEGRALS = -23154.374325 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.71472 -2.71472 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.40036 -2.71472 -0.68564 v5,v5c,v5x -3.40036 -2.71472 -0.68564 :VZERY:v0,v0c,v0x -0.82847 0.00000 -0.82847 v5,v5c,v5x -0.82847 0.00000 -0.82847 :VZERX:v0,v0c,v0x -0.82847 0.00000 -0.82847 v5,v5c,v5x -0.82847 0.00000 -0.82847 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -3.0345 E(BOTTOM)= -3.419 E(TOP)= -2.650 LOCAL ORBITAL :E1_0001: E( 1)= -0.7020 E(BOTTOM)= -1.592 E(TOP)= 0.188 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5850 E(BOTTOM)= 0.305 E(TOP)= 0.865 APW+lo :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.405 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6200 E(BOTTOM)= -1.160 E(TOP)= -0.080 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9816581 -0.7522917 -0.7522917 -0.7522917 -0.6533794 :EIG00006: -0.5227207 0.3140863 0.3140863 0.3140863 0.4947835 :EIG00011: 0.4947835 0.4947835 0.6233589 0.6233589 0.6233589 :EIG00016: 0.6559015 0.7485343 0.7485343 0.7485343 1.0422210 :EIG00021: 1.0722355 1.0722355 1.5921632 1.5921632 1.5921632 :EIG00026: 1.7843777 1.7843777 1.7843777 2.1774977 2.5671949 :EIG00031: 2.5671949 2.6523022 2.6523022 2.6523022 3.0211683 :EIG00036: 3.0211683 3.0211683 3.1810993 3.1810993 3.1810993 :EIG00041: 3.3403154 3.6673335 3.6673335 3.7795559 3.7795559 :EIG00046: 3.7795559 3.8438562 3.8438562 3.8508844 3.9095498 :EIG00051: 3.9095498 3.9095498 4.1721365 4.1721365 4.1721365 :EIG00056: 4.2433804 4.2904562 4.2904562 4.2904562 4.3951086 :EIG00061: 4.3951086 4.3951086 4.4713211 4.4713211 4.4713211 :EIG00066: 4.7939740 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.46000000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.9816581 -2.9816581 -1.4425207 -1.4425207 -0.6533794 -0.6533794 -0.5537363 -0.5537363 -0.5537363 -0.5537363 -0.5227332 -0.5227332 0.3115075 0.3115075 0.3115075 0.3115075 0.3184096 0.3184096 0.4781488 0.4781488 0.4781488 0.4781488 0.5052450 0.5052450 0.5733386 0.5733386 0.6275269 0.6275269 0.6275269 0.6275269 0.6903083 0.6903083 0.7518671 0.7518671 0.7518671 0.7518671 0.7674237 0.7674237 1.0422210 1.0422210 1.0698893 1.0698893 1.0698893 1.0698893 1.5780157 1.5780157 1.5780157 1.5780157 1.6218014 1.6218014 1.6675210 1.6675210 1.8191529 1.8191529 1.8191529 1.8191529 2.1774977 2.1774977 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.409415 0.499274 1.00000000 :BAN00021: 21 0.471011 0.549684 1.00000000 :BAN00022: 22 0.471011 0.549684 1.00000000 :BAN00023: 23 0.493935 0.559411 1.00000000 :BAN00024: 24 0.493935 0.559411 1.00000000 :BAN00025: 25 0.551393 0.597171 1.00000000 :BAN00026: 26 0.551393 0.597171 1.00000000 :BAN00027: 27 0.586786 0.627527 1.00000000 :BAN00028: 28 0.586786 0.627527 1.00000000 :BAN00029: 29 0.610950 0.640683 1.00000000 :BAN00030: 30 0.610950 0.640683 1.00000000 :BAN00031: 31 0.652502 0.697402 0.00000000 :BAN00032: 32 0.652502 0.697402 0.00000000 :BAN00033: 33 0.673842 0.751867 0.00000000 :BAN00034: 34 0.673842 0.751867 0.00000000 :BAN00035: 35 0.690409 0.751867 0.00000000 Energy to separate low and high energystates: 0.21073 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.14068 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.927139 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0317 5.4061 0.4945 5.9805 0.0000 0.0000 0.0000 0.1020 0.4097 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9604 -2.9599 5.1185 -0.8838 0.0352 -0.5438 0.0162 -0.5190 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0713 0.4416 0.2876 0.4415 0.4593 0.4377 5.9643 0.5913 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.390924 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8483 4.4664 0.0528 0.0164 0.0000 0.0000 0.0000 0.0189 0.0494 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8210 -0.5804 0.0958 -0.6758 0.0216 -0.8182 0.0074 -0.9020 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0273 0.4526 4.3706 0.4377 0.0312 0.4962 0.0090 0.5149 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.727172 :SUM : SUM OF EIGENVALUES = -8.984731947 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9454.072456274 Ry :2S 001: 2S -1793.991242555 Ry :2PP001: 2P* -1731.419772183 Ry :2P 001: 2P -1382.696774794 Ry :3S 001: 3S -458.435178458 Ry :3PP001: 3P* -430.138639348 Ry :3P 001: 3P -348.874682093 Ry :3DD001: 3D* -305.131290755 Ry :3D 001: 3D -289.075696497 Ry :4S 001: 4S -119.135300756 Ry :4PP001: 4P* -106.254120350 Ry :4P 001: 4P -84.609630729 Ry :4DD001: 4D* -64.434608567 Ry :4D 001: 4D -60.518177477 Ry :5S 001: 5S -26.327882488 Ry :5PP001: 5P* -21.172207994 Ry :5P 001: 5P -15.776137317 Ry :4FF001: 4F* -33.957713503 Ry :4F 001: 4F -32.900064696 Ry :5DD001: 5D* -8.270864264 Ry :5D 001: 5D -7.463713603 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.398583684 Ry ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5657.402440 0.000000 10504295.930296 10509953.332736 :RTO002: 2 15.163043 0.000000 304.029874 319.192917 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0175225 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9251742 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.3909240 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 111.72454 1.00247 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0326727 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.2400012 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.3636631 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2497569 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0271527 :DIS : CHARGE DISTANCE ( 0.2497569 for atom 1 spin 1) 0.1013541 :BIG check (qbig,qrms,qtot) 0.833D-01 0.103D+00 0.101D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 14.40133 DISTAN 0.0948141 :CHARG: CLM CHARGE TOTAL 15.81353 DISTAN 0.0501946 :REDuction and DMIX in Broyd: 0.9136 0.1827 :INFO : Dynamic rescale 0.263D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 1.3895 Expected 0.3731 Next 0.4068 All 0.8295 :INFO : Bounds 0.449D-01 0.200D+00 0.246D+00 0.449D-01 :DIRM : MEMORY 5/8 RESCALE 2.634 RED 1.390 PRED 0.373 NEXT 0.407 :INFO : DMIXM and Projections 0.449D-01 0.407D+00 :DIRP : |BROYD|= 0.275D-01 |PRATT|= 0.602D-01 ANGLE= 49.7 DEGREES :DIRB : |BROYD|= 0.177D+00 |PRATT|= 0.121D+00 ANGLE= 38.1 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0363160 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.2222570 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.3707135 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63039.315271 ------- CmO2.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.20936E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.76235E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6639333E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6639333E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6675024E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6675024E-02 :DEN : DENSITY INTEGRALS = -23153.644141 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.72380 -2.72380 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.40928 -2.72380 -0.68548 v5,v5c,v5x -3.40928 -2.72380 -0.68548 :VZERY:v0,v0c,v0x -0.82881 0.00000 -0.82881 v5,v5c,v5x -0.82881 0.00000 -0.82881 :VZERX:v0,v0c,v0x -0.82881 0.00000 -0.82881 v5,v5c,v5x -0.82881 0.00000 -0.82881 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -3.0430 E(BOTTOM)= -3.427 E(TOP)= -2.659 LOCAL ORBITAL :E1_0001: E( 1)= -0.7090 E(BOTTOM)= -1.598 E(TOP)= 0.180 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5725 E(BOTTOM)= 0.290 E(TOP)= 0.855 APW+lo :E2_0001: E( 2)= 0.4000 E(BOTTOM)= 0.400 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6160 E(BOTTOM)= -1.156 E(TOP)= -0.076 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9898602 -0.7584028 -0.7584028 -0.7584028 -0.6496502 :EIG00006: -0.5184130 0.3165905 0.3165905 0.3165905 0.4923788 :EIG00011: 0.4923788 0.4923788 0.6145240 0.6145240 0.6145240 :EIG00016: 0.6470480 0.7458683 0.7458683 0.7458683 1.0433032 :EIG00021: 1.0699445 1.0699445 1.5914995 1.5914995 1.5914995 :EIG00026: 1.7844257 1.7844257 1.7844257 2.1774183 2.5662811 :EIG00031: 2.5662811 2.6532094 2.6532094 2.6532094 3.0207777 :EIG00036: 3.0207777 3.0207777 3.1809954 3.1809954 3.1809954 :EIG00041: 3.3420542 3.6659271 3.6659271 3.7798963 3.7798963 :EIG00046: 3.7798963 3.8460849 3.8460849 3.8502592 3.9086613 :EIG00051: 3.9086613 3.9086613 4.1733836 4.1733836 4.1733836 :EIG00056: 4.2427363 4.2908426 4.2908426 4.2908426 4.3955301 :EIG00061: 4.3955301 4.3955301 4.4719663 4.4719663 4.4719663 :EIG00066: 4.7953575 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.46750000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -2.9898602 -2.9898602 -1.4497935 -1.4497935 -0.6496502 -0.6496502 -0.5594106 -0.5594106 -0.5594106 -0.5594106 -0.5184262 -0.5184262 0.3139731 0.3139731 0.3139731 0.3139731 0.3209734 0.3209734 0.4741736 0.4741736 0.4741736 0.4741736 0.5043973 0.5043973 0.5644272 0.5644272 0.6205429 0.6205429 0.6205429 0.6205429 0.6815138 0.6815138 0.7488417 0.7488417 0.7488417 0.7488417 0.7633571 0.7633571 1.0433032 1.0433032 1.0675928 1.0675928 1.0675928 1.0675928 1.5773089 1.5773089 1.5773089 1.5773089 1.6212432 1.6212432 1.6672097 1.6672097 1.8193000 1.8193000 1.8193001 1.8193001 2.1774183 2.1774183 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.410557 0.498604 1.00000000 :BAN00021: 21 0.470577 0.540758 1.00000000 :BAN00022: 22 0.470577 0.540758 1.00000000 :BAN00023: 23 0.493327 0.553499 1.00000000 :BAN00024: 24 0.493327 0.553499 1.00000000 :BAN00025: 25 0.542532 0.591717 1.00000000 :BAN00026: 26 0.542532 0.591717 1.00000000 :BAN00027: 27 0.579456 0.620543 1.00000000 :BAN00028: 28 0.579456 0.620543 1.00000000 :BAN00029: 29 0.604147 0.636857 1.00000000 :BAN00030: 30 0.604147 0.636857 1.00000000 :BAN00031: 31 0.643859 0.689409 0.00000000 :BAN00032: 32 0.643859 0.689409 0.00000000 :BAN00033: 33 0.665536 0.748842 0.00000000 :BAN00034: 34 0.665536 0.748842 0.00000000 :BAN00035: 35 0.683266 0.748842 0.00000000 Energy to separate low and high energystates: 0.21296 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.13686 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.857672 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0325 5.4146 0.5033 5.8926 0.0000 0.0000 0.0000 0.1047 0.4161 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9607 -2.9680 5.1247 -0.8896 0.0355 -0.5402 0.0164 -0.5152 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0718 0.4067 0.2899 0.4531 0.4678 0.4223 5.8762 0.6184 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.472950 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8473 4.5489 0.0532 0.0165 0.0000 0.0000 0.0000 0.0192 0.0498 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8200 -0.5764 0.0943 -0.6818 0.0215 -0.8233 0.0074 -0.9068 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0273 0.4701 4.4546 0.4426 0.0317 0.5014 0.0091 0.5306 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.848603 :SUM : SUM OF EIGENVALUES = -8.735772663 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9454.077866946 Ry :2S 001: 2S -1793.997619095 Ry :2PP001: 2P* -1731.425910259 Ry :2P 001: 2P -1382.703163153 Ry :3S 001: 3S -458.443065134 Ry :3PP001: 3P* -430.146400844 Ry :3P 001: 3P -348.882687005 Ry :3DD001: 3D* -305.139035387 Ry :3D 001: 3D -289.083522619 Ry :4S 001: 4S -119.144569666 Ry :4PP001: 4P* -106.263363994 Ry :4P 001: 4P -84.619123159 Ry :4DD001: 4D* -64.444060743 Ry :4D 001: 4D -60.527702688 Ry :5S 001: 5S -26.338692833 Ry :5PP001: 5P* -21.183032241 Ry :5P 001: 5P -15.787005112 Ry :4FF001: 4F* -33.967188945 Ry :4F 001: 4F -32.909574726 Ry :5DD001: 5D* -8.281604407 Ry :5D 001: 5D -7.474403618 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.391622774 Ry ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5663.023406 0.000000 10504292.063228 10509955.086635 :RTO002: 2 15.140012 0.000000 304.029465 319.169477 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0443692 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.8557126 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4729505 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 111.84598 1.00138 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0363160 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.2222570 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.3707135 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2964707 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0791882 :DIS : CHARGE DISTANCE ( 0.2964707 for atom 1 spin 1) 0.1516157 :BIG check (qbig,qrms,qtot) 0.988D-01 0.129D+00 0.152D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 14.42080 DISTAN 0.0538316 :CHARG: CLM CHARGE TOTAL 15.81296 DISTAN 0.0605164 :REDuction and DMIX in Broyd: 0.8384 0.1677 :INFO : Dynamic rescale 0.269D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.9423 Expected 0.4068 Next 0.2528 All 1.0782 :INFO : Bounds 0.416D-01 0.200D+00 0.396D+00 0.416D-01 :DIRM : MEMORY 6/8 RESCALE 2.690 RED 0.942 PRED 0.407 NEXT 0.253 :INFO : DMIXM and Projections 0.416D-01 0.253D+00 :DIRP : |BROYD|= 0.273D+00 |PRATT|= 0.324D-01 ANGLE= 147.2 DEGREES :DIRB : |BROYD|= 0.574D+00 |PRATT|= 0.121D+00 ANGLE= 69.4 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9931226 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.1947006 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4060884 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63039.007668 ------- CmO2.scf0 -------- --------- :ITE031: 31. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.19331E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75687E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6476552E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6476552E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7055686E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7055686E-02 :DEN : DENSITY INTEGRALS = -23153.539173 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.72827 -2.72827 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.40857 -2.72827 -0.68030 v5,v5c,v5x -3.40857 -2.72827 -0.68030 :VZERY:v0,v0c,v0x -0.82489 0.00000 -0.82489 v5,v5c,v5x -0.82489 0.00000 -0.82489 :VZERX:v0,v0c,v0x -0.82489 0.00000 -0.82489 v5,v5c,v5x -0.82489 0.00000 -0.82489 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -3.0625 E(BOTTOM)= -3.446 E(TOP)= -2.679 LOCAL ORBITAL :E1_0001: E( 1)= -0.7280 E(BOTTOM)= -1.616 E(TOP)= 0.160 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5525 E(BOTTOM)= 0.270 E(TOP)= 0.835 APW+lo :E2_0001: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6060 E(BOTTOM)= -1.150 E(TOP)= -0.062 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0087971 -0.7756002 -0.7756002 -0.7756002 -0.6421206 :EIG00006: -0.5083802 0.3195580 0.3195580 0.3195580 0.4859224 :EIG00011: 0.4859224 0.4859224 0.5973997 0.5973997 0.5973997 :EIG00016: 0.6304625 0.7431969 0.7431969 0.7431969 1.0388268 :EIG00021: 1.0577472 1.0577472 1.5879892 1.5879892 1.5879892 :EIG00026: 1.7768164 1.7768164 1.7768164 2.1694228 2.5577145 :EIG00031: 2.5577145 2.6488973 2.6488973 2.6488973 3.0151662 :EIG00036: 3.0151662 3.0151662 3.1731753 3.1731753 3.1731753 :EIG00041: 3.3416526 3.6545279 3.6545279 3.7750948 3.7750948 :EIG00046: 3.7750948 3.8424487 3.8450551 3.8450551 3.8987561 :EIG00051: 3.8987561 3.8987561 4.1682161 4.1682161 4.1682161 :EIG00056: 4.2325539 4.2835243 4.2835243 4.2835243 4.3879678 :EIG00061: 4.3879678 4.3879678 4.4639881 4.4639881 4.4639881 :EIG00066: 4.7902885 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.48500000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -3.0087971 -3.0087971 -1.4681494 -1.4681494 -0.6421206 -0.6421206 -0.5760573 -0.5760573 -0.5760573 -0.5760573 -0.5083948 -0.5083948 0.3168260 0.3168260 0.3168260 0.3168260 0.3241199 0.3241199 0.4646869 0.4646869 0.4646869 0.4646869 0.5012126 0.5012126 0.5475005 0.5475005 0.6069312 0.6069312 0.6069312 0.6069312 0.6647428 0.6647428 0.7455447 0.7455447 0.7455447 0.7455447 0.7575553 0.7575553 1.0388268 1.0388268 1.0554207 1.0554207 1.0554207 1.0554207 1.5737020 1.5737020 1.5737020 1.5737020 1.6179088 1.6179088 1.6588171 1.6588171 1.8119384 1.8119384 1.8119384 1.8119384 2.1694228 2.1694228 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.464687 0.523052 1.00000000 :BAN00023: 23 0.490631 0.560606 1.00000000 :BAN00024: 24 0.490631 0.560606 1.00000000 :BAN00025: 25 0.524912 0.580166 1.00000000 :BAN00026: 26 0.524912 0.580166 1.00000000 :BAN00027: 27 0.570364 0.606931 1.00000000 :BAN00028: 28 0.570364 0.606931 1.00000000 :BAN00029: 29 0.592565 0.631154 0.99823890 :BAN00030: 30 0.592565 0.631154 0.99823890 :BAN00031: 31 0.626155 0.674181 0.00176110 :BAN00032: 32 0.626155 0.674181 0.00176110 :BAN00033: 33 0.649385 0.745545 0.00000000 :BAN00034: 34 0.649385 0.745545 0.00000000 :BAN00035: 35 0.669946 0.745545 0.00000000 :BAN00036: 36 0.669946 0.745545 0.00000000 :BAN00037: 37 0.714769 0.784548 0.00000000 Energy to separate low and high energystates: 0.21415 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.12766 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.035439 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0350 5.4216 0.5307 6.0333 0.0000 0.0000 0.0000 0.1116 0.4373 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9613 -2.9864 5.1358 -0.9059 0.0366 -0.5322 0.0171 -0.5063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0737 0.4393 0.2859 0.4427 0.4941 0.4360 6.0163 0.5817 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.442911 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8449 4.5206 0.0537 0.0166 0.0000 0.0000 0.0000 0.0195 0.0501 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8159 -0.5675 0.0914 -0.6992 0.0214 -0.8386 0.0074 -0.9208 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0290 0.4477 4.4292 0.4373 0.0323 0.4881 0.0092 0.5065 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 30.016626 :SUM : SUM OF EIGENVALUES = -9.048310504 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9454.061401245 Ry :2S 001: 2S -1793.984514568 Ry :2PP001: 2P* -1731.411973300 Ry :2P 001: 2P -1382.690103482 Ry :3S 001: 3S -458.435892412 Ry :3PP001: 3P* -430.138683989 Ry :3P 001: 3P -348.876122529 Ry :3DD001: 3D* -305.131241045 Ry :3D 001: 3D -289.076084525 Ry :4S 001: 4S -119.145423353 Ry :4PP001: 4P* -106.264086788 Ry :4P 001: 4P -84.621405276 Ry :4DD001: 4D* -64.446097737 Ry :4D 001: 4D -60.530190206 Ry :5S 001: 5S -26.350427272 Ry :5PP001: 5P* -21.195260256 Ry :5P 001: 5P -15.801035232 Ry :4FF001: 4F* -33.969125618 Ry :4F 001: 4F -32.911732455 Ry :5DD001: 5D* -8.296854108 Ry :5D 001: 5D -7.490094651 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.365680983 Ry ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5670.115036 0.000000 10504268.515857 10509938.630893 :RTO002: 2 15.054772 0.000000 304.022441 319.077213 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0947088 :NTO001: TOTAL CHARGE IN SPHERE 1 = 92.0334773 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4429106 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.01401 0.99987 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9931226 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.1947006 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4060884 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1393208 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0457260 :DIS : CHARGE DISTANCE ( 0.1393208 for atom 1 spin 1) 0.0769243 :BIG check (qbig,qrms,qtot) 0.464D-01 0.627D-01 0.769D-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 14.20475 DISTAN 0.0164653 :CHARG: CLM CHARGE TOTAL 15.81214 DISTAN 0.0302452 :REDuction and DMIX in Broyd: 0.9574 0.1915 :INFO : Dynamic rescale 0.279D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.4143 Expected 0.2528 Next 0.3793 All 0.4877 :INFO : Bounds 0.833D-01 0.200D+00 0.264D+00 0.833D-01 :DIRM : MEMORY 7/8 RESCALE 2.787 RED 0.414 PRED 0.253 NEXT 0.379 :INFO : DMIXM and Projections 0.833D-01 0.379D+00 :DIRP : |BROYD|= 0.264D+00 |PRATT|= 0.205D-01 ANGLE= 139.7 DEGREES :DIRB : |BROYD|= 0.354D+00 |PRATT|= 0.119D+00 ANGLE= 117.4 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9533337 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.2185529 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4140567 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63039.163801 ------- CmO2.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.18586E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74793E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6434911E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6434911E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7134856E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7134856E-02 :DEN : DENSITY INTEGRALS = -23156.022048 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.70496 -2.70496 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.38187 -2.70496 -0.67692 v5,v5c,v5x -3.38187 -2.70496 -0.67692 :VZERY:v0,v0c,v0x -0.82110 0.00000 -0.82110 v5,v5c,v5x -0.82110 0.00000 -0.82110 :VZERX:v0,v0c,v0x -0.82110 0.00000 -0.82110 v5,v5c,v5x -0.82110 0.00000 -0.82110 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -3.0545 E(BOTTOM)= -3.440 E(TOP)= -2.669 LOCAL ORBITAL :E1_0001: E( 1)= -0.7230 E(BOTTOM)= -1.614 E(TOP)= 0.168 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5650 E(BOTTOM)= 0.280 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6140 E(BOTTOM)= -1.158 E(TOP)= -0.070 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0008112 -0.7724940 -0.7724940 -0.7724940 -0.6497324 :EIG00006: -0.5161095 0.3124421 0.3124421 0.3124421 0.4879034 :EIG00011: 0.4879034 0.4879034 0.6096879 0.6096879 0.6096879 :EIG00016: 0.6429931 0.7452032 0.7452032 0.7452032 1.0308533 :EIG00021: 1.0539090 1.0539090 1.5848251 1.5848251 1.5848251 :EIG00026: 1.7699067 1.7699067 1.7699067 2.1626781 2.5525065 :EIG00031: 2.5525065 2.6413893 2.6413893 2.6413893 3.0105255 :EIG00036: 3.0105255 3.0105255 3.1675688 3.1675688 3.1675688 :EIG00041: 3.3352501 3.6488362 3.6488362 3.7690701 3.7690701 :EIG00046: 3.7690701 3.8364993 3.8364993 3.8372189 3.8926592 :EIG00051: 3.8926592 3.8926592 4.1598779 4.1598779 4.1598779 :EIG00056: 4.2255921 4.2758003 4.2758003 4.2758003 4.3808621 :EIG00061: 4.3808621 4.3808621 4.4565295 4.4565295 4.4565295 :EIG00066: 4.7830341 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.48250000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -3.0008112 -3.0008112 -1.4625136 -1.4625136 -0.6497324 -0.6497324 -0.5737675 -0.5737675 -0.5737675 -0.5737675 -0.5161232 -0.5161232 0.3097451 0.3097451 0.3097451 0.3097451 0.3169511 0.3169511 0.4691764 0.4691764 0.4691764 0.4691764 0.5008730 0.5008730 0.5601465 0.5601465 0.6164874 0.6164874 0.6164874 0.6164874 0.6769895 0.6769895 0.7479100 0.7479100 0.7479100 0.7479100 0.7615106 0.7615106 1.0308533 1.0308533 1.0516069 1.0516069 1.0516069 1.0516069 1.5705929 1.5705929 1.5705929 1.5705929 1.6145799 1.6145799 1.6524764 1.6524764 1.8048947 1.8048947 1.8048948 1.8048948 2.1626781 2.1626781 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00020: 20 0.407582 0.495801 1.00000000 :BAN00021: 21 0.466774 0.534884 1.00000000 :BAN00022: 22 0.466774 0.534884 1.00000000 :BAN00023: 23 0.489796 0.553302 1.00000000 :BAN00024: 24 0.489796 0.553302 1.00000000 :BAN00025: 25 0.536565 0.588226 1.00000000 :BAN00026: 26 0.536565 0.588226 1.00000000 :BAN00027: 27 0.574525 0.616487 1.00000000 :BAN00028: 28 0.574525 0.616487 1.00000000 :BAN00029: 29 0.599641 0.634860 1.00000000 :BAN00030: 30 0.599641 0.634860 1.00000000 :BAN00031: 31 0.637052 0.684956 0.00000000 :BAN00032: 32 0.637052 0.684956 0.00000000 :BAN00033: 33 0.660300 0.747910 0.00000000 :BAN00034: 34 0.660300 0.747910 0.00000000 :BAN00035: 35 0.678553 0.747910 0.00000000 Energy to separate low and high energystates: 0.20672 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.13486 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.916085 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0338 5.3991 0.5145 5.9548 0.0000 0.0000 0.0000 0.1084 0.4238 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9608 -2.9785 5.1264 -0.9030 0.0364 -0.5393 0.0168 -0.5130 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0730 0.4231 0.2726 0.4464 0.4781 0.4294 5.9380 0.5904 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.247813 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8449 4.3259 0.0535 0.0165 0.0000 0.0000 0.0000 0.0193 0.0500 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8164 -0.5752 0.0932 -0.6966 0.0216 -0.8366 0.0074 -0.9189 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0284 0.4498 4.2328 0.4326 0.0319 0.4916 0.0091 0.5149 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.470388 :SUM : SUM OF EIGENVALUES = -9.677118990 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9454.020319422 Ry :2S 001: 2S -1793.944300038 Ry :2PP001: 2P* -1731.371543831 Ry :2P 001: 2P -1382.649903991 Ry :3S 001: 3S -458.397762125 Ry :3PP001: 3P* -430.100323063 Ry :3P 001: 3P -348.838314703 Ry :3DD001: 3D* -305.092845363 Ry :3D 001: 3D -289.037841299 Ry :4S 001: 4S -119.112112196 Ry :4PP001: 4P* -106.230706223 Ry :4P 001: 4P -84.589039692 Ry :4DD001: 4D* -64.413575468 Ry :4D 001: 4D -60.497965700 Ry :5S 001: 5S -26.325092782 Ry :5PP001: 5P* -21.170477249 Ry :5P 001: 5P -15.778307882 Ry :4FF001: 4F* -33.936435167 Ry :4F 001: 4F -32.879188524 Ry :5DD001: 5D* -8.276038161 Ry :5D 001: 5D -7.469982283 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.375786855 Ry ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5656.020158 0.000000 10504253.117934 10509909.138093 :RTO002: 2 15.053207 0.000000 304.028175 319.081382 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0580047 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9140995 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.2478132 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 111.46773 1.00478 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9533337 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.2185529 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4140567 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2546135 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1392933 :DIS : CHARGE DISTANCE ( 0.2546135 for atom 1 spin 1) 0.1777334 :BIG check (qbig,qrms,qtot) 0.849D-01 0.131D+00 0.178D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.98348 DISTAN 0.2223252 :CHARG: CLM CHARGE TOTAL 15.81250 DISTAN 0.0598728 :REDuction and DMIX in Broyd: 0.8008 0.1602 :INFO : Dynamic rescale 0.250D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 9.6499 Expected 0.3793 Next 0.0906 All 2.8712 :INFO : Bounds 0.416D-01 0.200D+00 0.110D+01 0.416D-01 :DIRM : MEMORY 8/8 RESCALE 2.499 RED 9.650 PRED 0.379 NEXT 0.091 :INFO : DMIXM and Projections 0.416D-01 0.906D-01 :DIRP : |BROYD|= 0.573D-01 |PRATT|= 0.124D+00 ANGLE= 29.2 DEGREES :DIRB : |BROYD|= 0.239D+00 |PRATT|= 0.170D+00 ANGLE= 53.3 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9697187 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.1939570 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4181621 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63039.786544 ------- CmO2.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.18438E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75118E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6324452E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6324452E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7267809E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7267809E-02 :DEN : DENSITY INTEGRALS = -23154.247562 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.71713 -2.71713 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.39537 -2.71713 -0.67824 v5,v5c,v5x -3.39537 -2.71713 -0.67824 :VZERY:v0,v0c,v0x -0.82246 0.00000 -0.82246 v5,v5c,v5x -0.82246 0.00000 -0.82246 :VZERX:v0,v0c,v0x -0.82246 0.00000 -0.82246 v5,v5c,v5x -0.82246 0.00000 -0.82246 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -3.0665 E(BOTTOM)= -3.451 E(TOP)= -2.682 LOCAL ORBITAL :E1_0001: E( 1)= -0.7330 E(BOTTOM)= -1.622 E(TOP)= 0.156 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5525 E(BOTTOM)= 0.270 E(TOP)= 0.835 APW+lo :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.375 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6110 E(BOTTOM)= -1.156 E(TOP)= -0.066 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0127630 -0.7808686 -0.7808686 -0.7808686 -0.6476665 :EIG00006: -0.5138522 0.3137439 0.3137439 0.3137439 0.4816892 :EIG00011: 0.4816892 0.4816892 0.5958951 0.5958951 0.5958951 :EIG00016: 0.6290137 0.7392281 0.7392281 0.7392281 1.0320852 :EIG00021: 1.0513942 1.0513942 1.5821095 1.5821095 1.5821095 :EIG00026: 1.7702408 1.7702408 1.7702408 2.1628705 2.5514608 :EIG00031: 2.5514608 2.6422649 2.6422649 2.6422649 3.0090698 :EIG00036: 3.0090698 3.0090698 3.1671803 3.1671803 3.1671803 :EIG00041: 3.3357288 3.6476787 3.6476787 3.7691047 3.7691047 :EIG00046: 3.7691047 3.8364021 3.8389461 3.8389461 3.8922025 :EIG00051: 3.8922025 3.8922025 4.1614342 4.1614342 4.1614342 :EIG00056: 4.2254894 4.2768476 4.2768476 4.2768476 4.3815044 :EIG00061: 4.3815044 4.3815044 4.4567273 4.4567273 4.4567273 :EIG00066: 4.7841931 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.49000000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -3.0127630 -3.0127630 -1.4728193 -1.4728193 -0.6476665 -0.6476665 -0.5814776 -0.5814776 -0.5814776 -0.5814776 -0.5138666 -0.5138666 0.3110109 0.3110109 0.3110109 0.3110109 0.3183070 0.3183070 0.4609916 0.4609916 0.4609916 0.4609916 0.4965907 0.4965907 0.5461357 0.5461357 0.6048338 0.6048338 0.6048338 0.6048338 0.6631860 0.6631860 0.7416603 0.7416603 0.7416603 0.7416603 0.7538685 0.7538685 1.0320852 1.0320852 1.0490713 1.0490713 1.0490713 1.0490713 1.5678328 1.5678328 1.5678328 1.5678328 1.6120011 1.6120011 1.6524300 1.6524300 1.8053069 1.8053069 1.8053069 1.8053069 2.1628705 2.1628705 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.460992 0.520982 1.00000000 :BAN00023: 23 0.485982 0.554879 1.00000000 :BAN00024: 24 0.485982 0.554879 1.00000000 :BAN00025: 25 0.522752 0.577737 1.00000000 :BAN00026: 26 0.522752 0.577737 1.00000000 :BAN00027: 27 0.566489 0.604834 1.00000000 :BAN00028: 28 0.566489 0.604834 1.00000000 :BAN00029: 29 0.588957 0.627745 0.99897211 :BAN00030: 30 0.588957 0.627745 0.99897211 :BAN00031: 31 0.623691 0.672224 0.00102886 :BAN00032: 32 0.623691 0.672224 0.00102886 :BAN00033: 33 0.647330 0.741660 0.00000000 :BAN00034: 34 0.647330 0.741660 0.00000000 :BAN00035: 35 0.667318 0.741660 0.00000000 :BAN00036: 36 0.667318 0.741660 0.00000000 :BAN00037: 37 0.711537 0.781118 0.00000000 Energy to separate low and high energystates: 0.20815 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.12494 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.887363 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0347 5.4207 0.5276 5.8896 0.0000 0.0000 0.0000 0.1120 0.4338 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9612 -2.9904 5.1347 -0.9111 0.0366 -0.5377 0.0170 -0.5113 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0735 0.4044 0.2859 0.4473 0.4910 0.4116 5.8726 0.6052 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.444903 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8442 4.5230 0.0539 0.0166 0.0000 0.0000 0.0000 0.0196 0.0503 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8158 -0.5730 0.0915 -0.7047 0.0214 -0.8441 0.0074 -0.9261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0284 0.4673 4.4315 0.4359 0.0325 0.4886 0.0092 0.5188 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.874095 :SUM : SUM OF EIGENVALUES = -9.286877849 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9454.041291819 Ry :2S 001: 2S -1793.965945142 Ry :2PP001: 2P* -1731.393029475 Ry :2P 001: 2P -1382.671554910 Ry :3S 001: 3S -458.419986608 Ry :3PP001: 3P* -430.122529706 Ry :3P 001: 3P -348.860501404 Ry :3DD001: 3D* -305.115056203 Ry :3D 001: 3D -289.060062295 Ry :4S 001: 4S -119.133434261 Ry :4PP001: 4P* -106.252037415 Ry :4P 001: 4P -84.610177504 Ry :4DD001: 4D* -64.434756420 Ry :4D 001: 4D -60.519090437 Ry :5S 001: 5S -26.345046954 Ry :5PP001: 5P* -21.190270126 Ry :5P 001: 5P -15.797491873 Ry :4FF001: 4F* -33.957737261 Ry :4F 001: 4F -32.900462270 Ry :5DD001: 5D* -8.294497932 Ry :5D 001: 5D -7.488171582 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.376812959 Ry ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5665.383111 0.000000 10504255.117477 10509920.500588 :RTO002: 2 15.048795 0.000000 304.034649 319.083445 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0962682 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.8853908 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4449032 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 111.87147 1.00115 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9697187 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.1939570 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4181621 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2694347 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0293503 :DIS : CHARGE DISTANCE ( 0.2694347 for atom 1 spin 1) 0.1093784 :BIG check (qbig,qrms,qtot) 0.898D-01 0.111D+00 0.109D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 14.04125 DISTAN 0.0803038 :CHARG: CLM CHARGE TOTAL 15.81152 DISTAN 0.0548675 :REDuction and DMIX in Broyd: 0.9004 0.1801 :INFO : Dynamic rescale 0.261D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.6965 Expected 0.0906 Next 0.0432 All 0.6663 :INFO : Bounds 0.625D-01 0.200D+00 0.232D+01 0.625D-01 :DIRM : MEMORY 8/8 RESCALE 2.612 RED 0.697 PRED 0.091 NEXT 0.043 :INFO : DMIXM and Projections 0.625D-01 0.432D-01 :DIRP : |BROYD|= 0.142D+00 |PRATT|= 0.704D-01 ANGLE= 155.1 DEGREES :DIRB : |BROYD|= 0.300D+00 |PRATT|= 0.174D+00 ANGLE= 77.0 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9628277 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.1810605 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4280559 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63039.259047 ------- CmO2.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.17715E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74844E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6170151E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6170151E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7430340E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7430340E-02 :DEN : DENSITY INTEGRALS = -23152.251206 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.71410 -2.71410 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.39214 -2.71410 -0.67803 v5,v5c,v5x -3.39214 -2.71410 -0.67803 :VZERY:v0,v0c,v0x -0.82139 0.00000 -0.82139 v5,v5c,v5x -0.82139 0.00000 -0.82139 :VZERX:v0,v0c,v0x -0.82139 0.00000 -0.82139 v5,v5c,v5x -0.82139 0.00000 -0.82139 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -3.0795 E(BOTTOM)= -3.463 E(TOP)= -2.696 LOCAL ORBITAL :E1_0001: E( 1)= -0.7450 E(BOTTOM)= -1.632 E(TOP)= 0.142 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5375 E(BOTTOM)= 0.255 E(TOP)= 0.820 APW+lo :E2_0001: E( 2)= 0.3650 E(BOTTOM)= 0.365 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6160 E(BOTTOM)= -1.160 E(TOP)= -0.072 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0260969 -0.7918352 -0.7918352 -0.7918352 -0.6522773 :EIG00006: -0.5184683 0.3087769 0.3087769 0.3087769 0.4714032 :EIG00011: 0.4714032 0.4714032 0.5815200 0.5815200 0.5815200 :EIG00016: 0.6145761 0.7294565 0.7294565 0.7294565 1.0268485 :EIG00021: 1.0442826 1.0442826 1.5742391 1.5742391 1.5742391 :EIG00026: 1.7646204 1.7646204 1.7646204 2.1570404 2.5452794 :EIG00031: 2.5452794 2.6368933 2.6368933 2.6368933 3.0021038 :EIG00036: 3.0021038 3.0021038 3.1618066 3.1618066 3.1618066 :EIG00041: 3.3303990 3.6410968 3.6410968 3.7635013 3.7635013 :EIG00046: 3.7635013 3.8301941 3.8349563 3.8349563 3.8865782 :EIG00051: 3.8865782 3.8865782 4.1566249 4.1566249 4.1566249 :EIG00056: 4.2195765 4.2719025 4.2719025 4.2719025 4.3767458 :EIG00061: 4.3767458 4.3767458 4.4509401 4.4509401 4.4509401 :EIG00066: 4.7798836 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.50500000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -3.0260969 -3.0260969 -1.4850480 -1.4850480 -0.6522773 -0.6522773 -0.5919870 -0.5919870 -0.5919870 -0.5919870 -0.5184832 -0.5184832 0.3060247 0.3060247 0.3060247 0.3060247 0.3133682 0.3133682 0.4494777 0.4494777 0.4494777 0.4494777 0.4875500 0.4875500 0.5316335 0.5316335 0.5917180 0.5917180 0.5917180 0.5917180 0.6488474 0.6488474 0.7317869 0.7317869 0.7317869 0.7317869 0.7430396 0.7430396 1.0268485 1.0268485 1.0419431 1.0419431 1.0419431 1.0419431 1.5599466 1.5599466 1.5599466 1.5599466 1.6042000 1.6042000 1.6467438 1.6467438 1.7996905 1.7996905 1.7996906 1.7996906 2.1570404 2.1570404 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.449478 0.506261 1.00000000 :BAN00023: 23 0.477336 0.549812 1.00000000 :BAN00024: 24 0.477336 0.549812 1.00000000 :BAN00025: 25 0.508051 0.565225 1.00000000 :BAN00026: 26 0.508051 0.565225 1.00000000 :BAN00027: 27 0.557041 0.591718 1.00000000 :BAN00028: 28 0.557041 0.591718 1.00000000 :BAN00029: 29 0.577883 0.614146 0.99694282 :BAN00030: 30 0.577883 0.614146 0.99694282 :BAN00031: 31 0.609281 0.658550 0.00305718 :BAN00032: 32 0.609281 0.658550 0.00305718 :BAN00033: 33 0.633404 0.731787 0.00000000 :BAN00034: 34 0.633404 0.731787 0.00000000 :BAN00035: 35 0.654502 0.731787 0.00000000 :BAN00036: 36 0.654502 0.731787 0.00000000 :BAN00037: 37 0.700333 0.771339 0.00000000 Energy to separate low and high energystates: 0.20325 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.11114 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.995407 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0352 5.4204 0.5301 5.9951 0.0000 0.0000 0.0000 0.1122 0.4361 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9615 -3.0037 5.1400 -0.9219 0.0367 -0.5427 0.0172 -0.5159 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0737 0.4232 0.2804 0.4338 0.4934 0.4224 5.9779 0.5782 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.409064 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8444 4.4876 0.0534 0.0165 0.0000 0.0000 0.0000 0.0194 0.0501 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8157 -0.5776 0.0905 -0.7155 0.0213 -0.8542 0.0074 -0.9358 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0288 0.4449 4.3971 0.4244 0.0321 0.4792 0.0091 0.5004 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.898920 :SUM : SUM OF EIGENVALUES = -9.926791008 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9454.065630803 Ry :2S 001: 2S -1793.990519679 Ry :2PP001: 2P* -1731.417564190 Ry :2P 001: 2P -1382.696127841 Ry :3S 001: 3S -458.444045775 Ry :3PP001: 3P* -430.146679560 Ry :3P 001: 3P -348.884387170 Ry :3DD001: 3D* -305.139235435 Ry :3D 001: 3D -289.084179637 Ry :4S 001: 4S -119.154829524 Ry :4PP001: 4P* -106.273472193 Ry :4P 001: 4P -84.631135023 Ry :4DD001: 4D* -64.455814973 Ry :4D 001: 4D -60.540023559 Ry :5S 001: 5S -26.364030115 Ry :5PP001: 5P* -21.209115857 Ry :5P 001: 5P -15.815808570 Ry :4FF001: 4F* -33.978989188 Ry :4F 001: 4F -32.921647113 Ry :5DD001: 5D* -8.312269892 Ry :5D 001: 5D -7.505739330 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.389473842 Ry ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5671.073741 0.000000 10504259.959767 10509931.033508 :RTO002: 2 15.060351 0.000000 304.049062 319.109413 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0847191 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9934441 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4090638 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 111.89629 1.00093 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9628277 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.1810605 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4280559 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1632845 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0177250 :DIS : CHARGE DISTANCE ( 0.1632845 for atom 1 spin 1) 0.0662449 :BIG check (qbig,qrms,qtot) 0.544D-01 0.674D-01 0.662D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.93723 DISTAN 0.0833007 :CHARG: CLM CHARGE TOTAL 15.81055 DISTAN 0.0330550 :REDuction and DMIX in Broyd: 0.9738 0.1948 :INFO : Dynamic rescale 0.239D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.8482 Expected 0.0432 Next 0.0398 All 0.6809 :INFO : Bounds 0.918D-01 0.200D+00 0.251D+01 0.918D-01 :DIRM : MEMORY 8/8 RESCALE 2.391 RED 0.848 PRED 0.043 NEXT 0.040 :INFO : DMIXM and Projections 0.918D-01 0.398D-01 :DIRP : |BROYD|= 0.369D-01 |PRATT|= 0.982D-01 ANGLE= 163.5 DEGREES :DIRB : |BROYD|= 0.549D-01 |PRATT|= 0.172D+00 ANGLE= 103.4 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9584368 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.1830195 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4292718 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63039.633551 ------- CmO2.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.17576E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74709E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6145624E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6145624E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7415522E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7415522E-02 :DEN : DENSITY INTEGRALS = -23151.851574 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.71069 -2.71069 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.38867 -2.71069 -0.67798 v5,v5c,v5x -3.38867 -2.71069 -0.67798 :VZERY:v0,v0c,v0x -0.82091 0.00000 -0.82091 v5,v5c,v5x -0.82091 0.00000 -0.82091 :VZERX:v0,v0c,v0x -0.82091 0.00000 -0.82091 v5,v5c,v5x -0.82091 0.00000 -0.82091 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -3.0815 E(BOTTOM)= -3.465 E(TOP)= -2.698 LOCAL ORBITAL :E1_0001: E( 1)= -0.7460 E(BOTTOM)= -1.634 E(TOP)= 0.142 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5350 E(BOTTOM)= 0.255 E(TOP)= 0.815 APW+lo :E2_0001: E( 2)= 0.3650 E(BOTTOM)= 0.365 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6180 E(BOTTOM)= -1.162 E(TOP)= -0.074 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0276365 -0.7932554 -0.7932554 -0.7932554 -0.6542965 :EIG00006: -0.5205876 0.3069229 0.3069229 0.3069229 0.4695262 :EIG00011: 0.4695262 0.4695262 0.5797649 0.5797649 0.5797649 :EIG00016: 0.6127879 0.7273789 0.7273789 0.7273789 1.0250950 :EIG00021: 1.0429019 1.0429019 1.5723949 1.5723949 1.5723949 :EIG00026: 1.7629827 1.7629827 1.7629827 2.1553493 2.5437908 :EIG00031: 2.5437908 2.6351700 2.6351700 2.6351700 3.0003271 :EIG00036: 3.0003271 3.0003271 3.1604323 3.1604323 3.1604323 :EIG00041: 3.3286633 3.6395151 3.6395151 3.7618179 3.7618179 :EIG00046: 3.7618179 3.8286033 3.8332693 3.8332693 3.8852135 :EIG00051: 3.8852135 3.8852135 4.1549760 4.1549760 4.1549760 :EIG00056: 4.2180368 4.2703592 4.2703592 4.2703592 4.3753954 :EIG00061: 4.3753954 4.3753954 4.4493494 4.4493494 4.4493494 :EIG00066: 4.7784726 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.50500000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -3.0276365 -3.0276365 -1.4865248 -1.4865248 -0.6542965 -0.6542965 -0.5934003 -0.5934003 -0.5934003 -0.5934003 -0.5206026 -0.5206026 0.3041747 0.3041747 0.3041747 0.3041747 0.3115078 0.3115078 0.4476248 0.4476248 0.4476248 0.4476248 0.4856407 0.4856407 0.5298547 0.5298547 0.5899221 0.5899221 0.5899221 0.5899221 0.6470793 0.6470793 0.7297245 0.7297245 0.7297245 0.7297245 0.7410082 0.7410082 1.0250950 1.0250950 1.0405596 1.0405596 1.0405596 1.0405596 1.5581056 1.5581056 1.5581056 1.5581056 1.6023524 1.6023524 1.6451613 1.6451613 1.7980323 1.7980323 1.7980323 1.7980323 2.1553493 2.1553493 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.447625 0.504476 1.00000000 :BAN00023: 23 0.475434 0.547767 1.00000000 :BAN00024: 24 0.475434 0.547767 1.00000000 :BAN00025: 25 0.506258 0.563400 1.00000000 :BAN00026: 26 0.506258 0.563400 1.00000000 :BAN00027: 27 0.555187 0.589922 1.00000000 :BAN00028: 28 0.555187 0.589922 1.00000000 :BAN00029: 29 0.575955 0.612370 0.99705680 :BAN00030: 30 0.575955 0.612370 0.99705680 :BAN00031: 31 0.607520 0.656741 0.00294320 :BAN00032: 32 0.607520 0.656741 0.00294320 :BAN00033: 33 0.631623 0.729724 0.00000000 :BAN00034: 34 0.631623 0.729724 0.00000000 :BAN00035: 35 0.652664 0.729724 0.00000000 :BAN00036: 36 0.652664 0.729724 0.00000000 :BAN00037: 37 0.698371 0.769280 0.00000000 Energy to separate low and high energystates: 0.20144 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.10935 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.848154 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0349 5.4179 0.5259 5.8550 0.0000 0.0000 0.0000 0.1116 0.4325 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9615 -3.0053 5.1400 -0.9233 0.0366 -0.5447 0.0172 -0.5179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0734 0.4183 0.2779 0.4297 0.4893 0.4165 5.8378 0.5793 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.376752 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8439 4.4562 0.0531 0.0164 0.0000 0.0000 0.0000 0.0193 0.0499 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8158 -0.5797 0.0905 -0.7169 0.0213 -0.8558 0.0074 -0.9373 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0281 0.4629 4.3657 0.4221 0.0318 0.4751 0.0090 0.5005 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.676482 :SUM : SUM OF EIGENVALUES = -10.242077371 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9454.071874928 Ry :2S 001: 2S -1793.996546084 Ry :2PP001: 2P* -1731.423650059 Ry :2P 001: 2P -1382.702150123 Ry :3S 001: 3S -458.449448158 Ry :3PP001: 3P* -430.152149293 Ry :3P 001: 3P -348.889697156 Ry :3DD001: 3D* -305.144719509 Ry :3D 001: 3D -289.089618905 Ry :4S 001: 4S -119.158932569 Ry :4PP001: 4P* -106.277595735 Ry :4P 001: 4P -84.635020192 Ry :4DD001: 4D* -64.459745303 Ry :4D 001: 4D -60.543888419 Ry :5S 001: 5S -26.366775172 Ry :5PP001: 5P* -21.211802430 Ry :5P 001: 5P -15.818278648 Ry :4FF001: 4F* -33.982975193 Ry :4F 001: 4F -32.925599663 Ry :5DD001: 5D* -8.314576851 Ry :5D 001: 5D -7.507986275 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.393537838 Ry ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5670.514705 0.000000 10504262.859331 10509933.374035 :RTO002: 2 15.057466 0.000000 304.051643 319.109108 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0741617 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.8461919 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.3767524 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 111.67386 1.00292 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9584368 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.1830195 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4292718 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2852570 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0418975 :DIS : CHARGE DISTANCE ( 0.2852570 for atom 1 spin 1) 0.1230174 :BIG check (qbig,qrms,qtot) 0.951D-01 0.119D+00 0.123D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.90716 DISTAN 0.1646830 :CHARG: CLM CHARGE TOTAL 15.81048 DISTAN 0.0571313 :REDuction and DMIX in Broyd: 0.8819 0.1764 :INFO : Dynamic rescale 0.226D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 1.8568 Expected 0.0398 Next 0.0238 All 1.8072 :INFO : Bounds 0.508D-01 0.200D+00 0.420D+01 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 2.257 RED 1.857 PRED 0.040 NEXT 0.024 :INFO : DMIXM and Projections 0.508D-01 0.238D-01 :DIRP : |BROYD|= 0.120D-02 |PRATT|= 0.101D+00 ANGLE= 51.4 DEGREES :DIRB : |BROYD|= 0.749D-02 |PRATT|= 0.168D+00 ANGLE= 43.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9593835 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.1821247 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4292459 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63039.893713 ------- CmO2.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.17577E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74724E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6146859E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6146859E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7424666E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7424666E-02 :DEN : DENSITY INTEGRALS = -23151.758839 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.71114 -2.71114 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.38918 -2.71114 -0.67804 v5,v5c,v5x -3.38918 -2.71114 -0.67804 :VZERY:v0,v0c,v0x -0.82098 0.00000 -0.82098 v5,v5c,v5x -0.82098 0.00000 -0.82098 :VZERX:v0,v0c,v0x -0.82098 0.00000 -0.82098 v5,v5c,v5x -0.82098 0.00000 -0.82098 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -3.0815 E(BOTTOM)= -3.465 E(TOP)= -2.698 LOCAL ORBITAL :E1_0001: E( 1)= -0.7470 E(BOTTOM)= -1.634 E(TOP)= 0.140 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5350 E(BOTTOM)= 0.255 E(TOP)= 0.815 APW+lo :E2_0001: E( 2)= 0.3650 E(BOTTOM)= 0.365 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6180 E(BOTTOM)= -1.162 E(TOP)= -0.074 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0280929 -0.7935587 -0.7935587 -0.7935587 -0.6542624 :EIG00006: -0.5205575 0.3069476 0.3069476 0.3069476 0.4692333 :EIG00011: 0.4692333 0.4692333 0.5792037 0.5792037 0.5792037 :EIG00016: 0.6122355 0.7271176 0.7271176 0.7271176 1.0251611 :EIG00021: 1.0428301 1.0428301 1.5722703 1.5722703 1.5722703 :EIG00026: 1.7630226 1.7630226 1.7630226 2.1553905 2.5437628 :EIG00031: 2.5437628 2.6352141 2.6352141 2.6352141 3.0002671 :EIG00036: 3.0002671 3.0002671 3.1603861 3.1603861 3.1603861 :EIG00041: 3.3286316 3.6395106 3.6395106 3.7618215 3.7618215 :EIG00046: 3.7618215 3.8285839 3.8333694 3.8333694 3.8852293 :EIG00051: 3.8852293 3.8852293 4.1550406 4.1550406 4.1550406 :EIG00056: 4.2180749 4.2704317 4.2704317 4.2704317 4.3753975 :EIG00061: 4.3753975 4.3753975 4.4493004 4.4493004 4.4493004 :EIG00066: 4.7784606 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.50500000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -3.0280929 -3.0280929 -1.4869105 -1.4869105 -0.6542624 -0.6542624 -0.5936785 -0.5936785 -0.5936785 -0.5936785 -0.5205725 -0.5205725 0.3041984 0.3041984 0.3041984 0.3041984 0.3115339 0.3115339 0.4472563 0.4472563 0.4472563 0.4472563 0.4854207 0.4854207 0.5292875 0.5292875 0.5894386 0.5894386 0.5894386 0.5894386 0.6465306 0.6465306 0.7294566 0.7294566 0.7294566 0.7294566 0.7406856 0.7406856 1.0251611 1.0251611 1.0404866 1.0404866 1.0404866 1.0404866 1.5579795 1.5579795 1.5579795 1.5579795 1.6022332 1.6022332 1.6451827 1.6451827 1.7980735 1.7980735 1.7980735 1.7980735 2.1553905 2.1553905 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.447256 0.503910 1.00000000 :BAN00023: 23 0.475236 0.547782 1.00000000 :BAN00024: 24 0.475236 0.547782 1.00000000 :BAN00025: 25 0.505696 0.562956 1.00000000 :BAN00026: 26 0.505696 0.562956 1.00000000 :BAN00027: 27 0.554704 0.589439 1.00000000 :BAN00028: 28 0.554704 0.589439 1.00000000 :BAN00029: 29 0.575621 0.611823 0.99692924 :BAN00030: 30 0.575621 0.611823 0.99692924 :BAN00031: 31 0.606981 0.656248 0.00307076 :BAN00032: 32 0.606981 0.656248 0.00307076 :BAN00033: 33 0.631100 0.729457 0.00000000 :BAN00034: 34 0.631100 0.729457 0.00000000 :BAN00035: 35 0.652215 0.729457 0.00000000 :BAN00036: 36 0.652215 0.729457 0.00000000 :BAN00037: 37 0.698031 0.769011 0.00000000 Energy to separate low and high energystates: 0.20148 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.10884 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.039096 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0352 5.4246 0.5289 6.0356 0.0000 0.0000 0.0000 0.1124 0.4347 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9615 -3.0057 5.1403 -0.9236 0.0366 -0.5447 0.0172 -0.5179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0737 0.4207 0.2843 0.4241 0.4923 0.4209 6.0185 0.5637 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.410097 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8444 4.4887 0.0534 0.0165 0.0000 0.0000 0.0000 0.0193 0.0500 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8158 -0.5796 0.0905 -0.7173 0.0213 -0.8561 0.0074 -0.9377 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0286 0.4383 4.3983 0.4209 0.0320 0.4704 0.0091 0.4896 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.943571 :SUM : SUM OF EIGENVALUES = -10.059796262 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9454.073205392 Ry :2S 001: 2S -1793.997857408 Ry :2PP001: 2P* -1731.424966346 Ry :2P 001: 2P -1382.703461026 Ry :3S 001: 3S -458.450701985 Ry :3PP001: 3P* -430.153409706 Ry :3P 001: 3P -348.890941477 Ry :3DD001: 3D* -305.145981202 Ry :3D 001: 3D -289.090876227 Ry :4S 001: 4S -119.160047021 Ry :4PP001: 4P* -106.278712238 Ry :4P 001: 4P -84.636109062 Ry :4DD001: 4D* -64.460838710 Ry :4D 001: 4D -60.544974031 Ry :5S 001: 5S -26.367690887 Ry :5PP001: 5P* -21.212704695 Ry :5P 001: 5P -15.819130717 Ry :4FF001: 4F* -33.984074389 Ry :4F 001: 4F -32.926694881 Ry :5DD001: 5D* -8.315380771 Ry :5D 001: 5D -7.508772374 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.393787134 Ry ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5671.733340 0.000000 10504263.255388 10509934.988728 :RTO002: 2 15.063612 0.000000 304.052127 319.115738 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0836210 :NTO001: TOTAL CHARGE IN SPHERE 1 = 92.0371354 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4100970 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 111.94095 1.00053 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9593835 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.1821247 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4292459 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1252733 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0157856 :DIS : CHARGE DISTANCE ( 0.1252733 for atom 1 spin 1) 0.0522815 :BIG check (qbig,qrms,qtot) 0.418D-01 0.519D-01 0.523D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.90722 DISTAN 0.0706054 :CHARG: CLM CHARGE TOTAL 15.81045 DISTAN 0.0252717 :REDuction and DMIX in Broyd: 1.0007 0.2000 :INFO : Dynamic rescale 0.212D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 0.4356 Expected 0.0238 Next 0.0543 All 0.4378 :INFO : Bounds 0.102D+00 0.200D+00 0.184D+01 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 2.124 RED 0.436 PRED 0.024 NEXT 0.054 :INFO : DMIXM and Projections 0.102D+00 0.543D-01 :DIRP : |BROYD|= 0.109D-01 |PRATT|= 0.818D-01 ANGLE= 163.8 DEGREES :DIRB : |BROYD|= 0.158D-01 |PRATT|= 0.144D+00 ANGLE= 141.2 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9565158 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.1838717 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4298062 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63039.705488 ------- CmO2.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.17533E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74664E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6141652E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6141652E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7412540E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7412540E-02 :DEN : DENSITY INTEGRALS = -23151.813103 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.70964 -2.70964 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.38753 -2.70964 -0.67789 v5,v5c,v5x -3.38753 -2.70964 -0.67789 :VZERY:v0,v0c,v0x -0.82072 0.00000 -0.82072 v5,v5c,v5x -0.82072 0.00000 -0.82072 :VZERX:v0,v0c,v0x -0.82072 0.00000 -0.82072 v5,v5c,v5x -0.82072 0.00000 -0.82072 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -3.0815 E(BOTTOM)= -3.465 E(TOP)= -2.698 LOCAL ORBITAL :E1_0001: E( 1)= -0.7460 E(BOTTOM)= -1.634 E(TOP)= 0.142 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5350 E(BOTTOM)= 0.255 E(TOP)= 0.815 APW+lo :E2_0001: E( 2)= 0.3650 E(BOTTOM)= 0.365 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6180 E(BOTTOM)= -1.162 E(TOP)= -0.074 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0278497 -0.7935193 -0.7935193 -0.7935193 -0.6546975 :EIG00006: -0.5209844 0.3065253 0.3065253 0.3065253 0.4692282 :EIG00011: 0.4692282 0.4692282 0.5795681 0.5795681 0.5795681 :EIG00016: 0.6125891 0.7270671 0.7270671 0.7270671 1.0246368 :EIG00021: 1.0425410 1.0425410 1.5720418 1.5720418 1.5720418 :EIG00026: 1.7625318 1.7625318 1.7625318 2.1548947 2.5434024 :EIG00031: 2.5434024 2.6347259 2.6347259 2.6347259 2.9999177 :EIG00036: 2.9999177 2.9999177 3.1600129 3.1600129 3.1600129 :EIG00041: 3.3282352 3.6390774 3.6390774 3.7613972 3.7613972 :EIG00046: 3.7613972 3.8281951 3.8328254 3.8328254 3.8848231 :EIG00051: 3.8848231 3.8848231 4.1545027 4.1545027 4.1545027 :EIG00056: 4.2175990 4.2699147 4.2699147 4.2699147 4.3749602 :EIG00061: 4.3749602 4.3749602 4.4488394 4.4488394 4.4488394 :EIG00066: 4.7780073 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.50500000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -3.0278497 -3.0278497 -1.4867612 -1.4867612 -0.6546975 -0.6546975 -0.5936744 -0.5936744 -0.5936744 -0.5936744 -0.5209993 -0.5209993 0.3037777 0.3037777 0.3037777 0.3037777 0.3111095 0.3111095 0.4473521 0.4473521 0.4473521 0.4473521 0.4853190 0.4853190 0.5296584 0.5296584 0.5896975 0.5896975 0.5896975 0.5896975 0.6468803 0.6468803 0.7294158 0.7294158 0.7294158 0.7294158 0.7407181 0.7407181 1.0246368 1.0246368 1.0401990 1.0401990 1.0401990 1.0401990 1.5577532 1.5577532 1.5577532 1.5577532 1.6019971 1.6019971 1.6447256 1.6447256 1.7975775 1.7975775 1.7975775 1.7975775 2.1548947 2.1548947 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.447352 0.504272 1.00000000 :BAN00023: 23 0.475106 0.547370 1.00000000 :BAN00024: 24 0.475106 0.547370 1.00000000 :BAN00025: 25 0.506052 0.563161 1.00000000 :BAN00026: 26 0.506052 0.563161 1.00000000 :BAN00027: 27 0.554952 0.589698 1.00000000 :BAN00028: 28 0.554952 0.589698 1.00000000 :BAN00029: 29 0.575672 0.612159 0.99710017 :BAN00030: 30 0.575672 0.612159 0.99710017 :BAN00031: 31 0.607308 0.656518 0.00289983 :BAN00032: 32 0.607308 0.656518 0.00289983 :BAN00033: 33 0.631411 0.729416 0.00000000 :BAN00034: 34 0.631411 0.729416 0.00000000 :BAN00035: 35 0.652424 0.729416 0.00000000 :BAN00036: 36 0.652424 0.729416 0.00000000 :BAN00037: 37 0.698092 0.768977 0.00000000 Energy to separate low and high energystates: 0.20103 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.10913 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.003561 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0348 5.4163 0.5282 6.0099 0.0000 0.0000 0.0000 0.1105 0.4358 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9615 -3.0055 5.1399 -0.9236 0.0366 -0.5451 0.0172 -0.5183 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0733 0.4206 0.2764 0.4266 0.4915 0.4155 5.9927 0.5579 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.331214 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8442 4.4105 0.0530 0.0165 0.0000 0.0000 0.0000 0.0191 0.0499 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8158 -0.5801 0.0905 -0.7172 0.0213 -0.8561 0.0074 -0.9376 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0284 0.4335 4.3199 0.4208 0.0317 0.4684 0.0091 0.4868 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.730774 :SUM : SUM OF EIGENVALUES = -10.326310625 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9454.072415231 Ry :2S 001: 2S -1793.997074376 Ry :2PP001: 2P* -1731.424182368 Ry :2P 001: 2P -1382.702677995 Ry :3S 001: 3S -458.449914852 Ry :3PP001: 3P* -430.152623025 Ry :3P 001: 3P -348.890153476 Ry :3DD001: 3D* -305.145195215 Ry :3D 001: 3D -289.090089855 Ry :4S 001: 4S -119.159252667 Ry :4PP001: 4P* -106.277918148 Ry :4P 001: 4P -84.635316784 Ry :4DD001: 4D* -64.460047305 Ry :4D 001: 4D -60.544183514 Ry :5S 001: 5S -26.366972179 Ry :5PP001: 5P* -21.211996058 Ry :5P 001: 5P -15.818460055 Ry :4FF001: 4F* -33.983284857 Ry :4F 001: 4F -32.925905747 Ry :5DD001: 5D* -8.314753517 Ry :5D 001: 5D -7.508161263 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.394027181 Ry ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5670.179010 0.000000 10504263.124960 10509933.303970 :RTO002: 2 15.060838 0.000000 304.051833 319.112672 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0641235 :NTO001: TOTAL CHARGE IN SPHERE 1 = 92.0015988 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.3312137 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 111.72815 1.00243 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9565158 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.1838717 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4298062 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1536508 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0775300 :DIS : CHARGE DISTANCE ( 0.1536508 for atom 1 spin 1) 0.1029036 :BIG check (qbig,qrms,qtot) 0.512D-01 0.771D-01 0.103D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.89748 DISTAN 0.1457146 :CHARG: CLM CHARGE TOTAL 15.81049 DISTAN 0.0342750 :REDuction and DMIX in Broyd: 0.9140 0.1828 :INFO : Dynamic rescale 0.194D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 1.7462 Expected 0.0543 Next 0.0446 All 1.5890 :INFO : Bounds 0.639D-01 0.200D+00 0.224D+01 0.639D-01 :DIRM : MEMORY 8/8 RESCALE 1.942 RED 1.746 PRED 0.054 NEXT 0.045 :INFO : DMIXM and Projections 0.639D-01 0.446D-01 :DIRP : |BROYD|= 0.366D-01 |PRATT|= 0.972D-01 ANGLE= 7.5 DEGREES :DIRB : |BROYD|= 0.707D-01 |PRATT|= 0.141D+00 ANGLE= 30.8 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9663381 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.1752216 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4292202 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63039.968200 ------- CmO2.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.17633E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74881E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6132836E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6132836E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7444732E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7444732E-02 :DEN : DENSITY INTEGRALS = -23151.261163 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.71586 -2.71586 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.39438 -2.71586 -0.67852 v5,v5c,v5x -3.39438 -2.71586 -0.67852 :VZERY:v0,v0c,v0x -0.82161 0.00000 -0.82161 v5,v5c,v5x -0.82161 0.00000 -0.82161 :VZERX:v0,v0c,v0x -0.82161 0.00000 -0.82161 v5,v5c,v5x -0.82161 0.00000 -0.82161 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -3.0845 E(BOTTOM)= -3.467 E(TOP)= -2.702 LOCAL ORBITAL :E1_0001: E( 1)= -0.7490 E(BOTTOM)= -1.636 E(TOP)= 0.138 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5300 E(BOTTOM)= 0.250 E(TOP)= 0.810 APW+lo :E2_0001: E( 2)= 0.3650 E(BOTTOM)= 0.365 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6160 E(BOTTOM)= -1.160 E(TOP)= -0.072 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0308277 -0.7952124 -0.7952124 -0.7952124 -0.6528921 :EIG00006: -0.5191272 0.3080964 0.3080964 0.3080964 0.4679673 :EIG00011: 0.4679673 0.4679673 0.5757653 0.5757653 0.5757653 :EIG00016: 0.6087379 0.7263180 0.7263180 0.7263180 1.0263542 :EIG00021: 1.0428763 1.0428763 1.5723084 1.5723084 1.5723084 :EIG00026: 1.7639443 1.7639443 1.7639443 2.1562763 2.5442284 :EIG00031: 2.5442284 2.6362874 2.6362874 2.6362874 3.0006940 :EIG00036: 3.0006940 3.0006940 3.1612006 3.1612006 3.1612006 :EIG00041: 3.3297032 3.6399988 3.6399988 3.7625775 3.7625775 :EIG00046: 3.7625775 3.8291182 3.8348230 3.8348230 3.8858651 :EIG00051: 3.8858651 3.8858651 4.1563748 4.1563748 4.1563748 :EIG00056: 4.2188840 4.2715283 4.2715283 4.2715283 4.3765159 :EIG00061: 4.3765159 4.3765159 4.4505747 4.4505747 4.4505747 :EIG00066: 4.7798223 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.50750000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -3.0308277 -3.0308277 -1.4891356 -1.4891356 -0.6528921 -0.6528921 -0.5951344 -0.5951344 -0.5951344 -0.5951344 -0.5191425 -0.5191425 0.3053364 0.3053364 0.3053364 0.3053364 0.3126989 0.3126989 0.4453875 0.4453875 0.4453875 0.4453875 0.4847413 0.4847413 0.5257796 0.5257796 0.5866343 0.5866343 0.5866343 0.5866343 0.6430893 0.6430893 0.7285956 0.7285956 0.7285957 0.7285957 0.7393773 0.7393773 1.0263542 1.0263542 1.0405269 1.0405269 1.0405269 1.0405269 1.5580027 1.5580027 1.5580027 1.5580027 1.6023143 1.6023143 1.6459749 1.6459749 1.7990276 1.7990276 1.7990276 1.7990276 2.1562763 2.1562763 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445387 0.500496 1.00000000 :BAN00023: 23 0.474724 0.549034 1.00000000 :BAN00024: 24 0.474724 0.549034 1.00000000 :BAN00025: 25 0.502309 0.561065 1.00000000 :BAN00026: 26 0.502309 0.561065 1.00000000 :BAN00027: 27 0.552583 0.586634 1.00000000 :BAN00028: 28 0.552583 0.586634 1.00000000 :BAN00029: 29 0.572977 0.608555 0.99560134 :BAN00030: 30 0.572977 0.608555 0.99560134 :BAN00031: 31 0.603735 0.653312 0.00439866 :BAN00032: 32 0.603735 0.653312 0.00439866 :BAN00033: 33 0.628005 0.728596 0.00000000 :BAN00034: 34 0.628005 0.728596 0.00000000 :BAN00035: 35 0.649742 0.728596 0.00000000 :BAN00036: 36 0.649742 0.728596 0.00000000 :BAN00037: 37 0.696539 0.768043 0.00000000 Energy to separate low and high energystates: 0.20267 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.10587 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.976638 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0350 5.4095 0.5241 5.9939 0.0000 0.0000 0.0000 0.1103 0.4318 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9616 -3.0084 5.1426 -0.9252 0.0367 -0.5435 0.0173 -0.5167 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0734 0.4183 0.2669 0.4255 0.4874 0.4154 5.9767 0.5543 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.218141 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8438 4.2985 0.0525 0.0163 0.0000 0.0000 0.0000 0.0190 0.0494 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8156 -0.5782 0.0900 -0.7188 0.0213 -0.8574 0.0074 -0.9389 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0282 0.4323 4.2085 0.4215 0.0312 0.4663 0.0089 0.4865 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.452745 :SUM : SUM OF EIGENVALUES = -10.687447017 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9454.079928332 Ry :2S 001: 2S -1794.004665241 Ry :2PP001: 2P* -1731.431753760 Ry :2P 001: 2P -1382.710269167 Ry :3S 001: 3S -458.457523713 Ry :3PP001: 3P* -430.160239123 Ry :3P 001: 3P -348.897739964 Ry :3DD001: 3D* -305.152812639 Ry :3D 001: 3D -289.097702289 Ry :4S 001: 4S -119.166445450 Ry :4PP001: 4P* -106.285115761 Ry :4P 001: 4P -84.642418140 Ry :4DD001: 4D* -64.467162102 Ry :4D 001: 4D -60.551270964 Ry :5S 001: 5S -26.373307904 Ry :5PP001: 5P* -21.218249752 Ry :5P 001: 5P -15.824407026 Ry :4FF001: 4F* -33.990430342 Ry :4F 001: 4F -32.933036984 Ry :5DD001: 5D* -8.320372468 Ry :5D 001: 5D -7.513658553 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.392427140 Ry ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5673.410936 0.000000 10504264.602157 10509938.013093 :RTO002: 2 15.056453 0.000000 304.052441 319.108894 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0391645 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9746811 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.2181406 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 111.45013 1.00493 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9663381 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.1752216 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4292202 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1637203 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1652054 :DIS : CHARGE DISTANCE ( 0.1652054 for atom 2 spin 1) 0.1647104 :BIG check (qbig,qrms,qtot) 0.551D-01 0.116D+00 0.165D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.94043 DISTAN 0.2401999 :CHARG: CLM CHARGE TOTAL 15.81025 DISTAN 0.0464308 :REDuction and DMIX in Broyd: 0.8193 0.1639 :INFO : Dynamic rescale 0.181D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 1.5087 Expected 0.0446 Next 0.0284 All 1.4922 :INFO : Bounds 0.429D-01 0.200D+00 0.352D+01 0.429D-01 :DIRM : MEMORY 8/8 RESCALE 1.813 RED 1.509 PRED 0.045 NEXT 0.028 :INFO : DMIXM and Projections 0.429D-01 0.284D-01 :DIRP : |BROYD|= 0.491D-01 |PRATT|= 0.100D+00 ANGLE= 172.0 DEGREES :DIRB : |BROYD|= 0.686D-01 |PRATT|= 0.136D+00 ANGLE= 146.8 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9539571 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.1824638 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4317895 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63040.316171 ------- CmO2.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.17426E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74613E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6125684E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6125684E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7415380E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7415380E-02 :DEN : DENSITY INTEGRALS = -23151.406404 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.70931 -2.70931 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.38703 -2.70931 -0.67772 v5,v5c,v5x -3.38703 -2.70931 -0.67772 :VZERY:v0,v0c,v0x -0.82045 0.00000 -0.82045 v5,v5c,v5x -0.82045 0.00000 -0.82045 :VZERX:v0,v0c,v0x -0.82045 0.00000 -0.82045 v5,v5c,v5x -0.82045 0.00000 -0.82045 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -3.0840 E(BOTTOM)= -3.467 E(TOP)= -2.701 LOCAL ORBITAL :E1_0001: E( 1)= -0.7490 E(BOTTOM)= -1.636 E(TOP)= 0.138 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5325 E(BOTTOM)= 0.250 E(TOP)= 0.815 APW+lo :E2_0001: E( 2)= 0.3650 E(BOTTOM)= 0.365 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6180 E(BOTTOM)= -1.162 E(TOP)= -0.074 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0301289 -0.7953354 -0.7953354 -0.7953354 -0.6548616 :EIG00006: -0.5210500 0.3061668 0.3061668 0.3061668 0.4676832 :EIG00011: 0.4676832 0.4676832 0.5769418 0.5769418 0.5769418 :EIG00016: 0.6099758 0.7258249 0.7258249 0.7258249 1.0239680 :EIG00021: 1.0414137 1.0414137 1.5711233 1.5711233 1.5711233 :EIG00026: 1.7616775 1.7616775 1.7616775 2.1539814 2.5424818 :EIG00031: 2.5424818 2.6340550 2.6340550 2.6340550 2.9989759 :EIG00036: 2.9989759 2.9989759 3.1591383 3.1591383 3.1591383 :EIG00041: 3.3276489 3.6379689 3.6379689 3.7606016 3.7606016 :EIG00046: 3.7606016 3.8272566 3.8324040 3.8324040 3.8839652 :EIG00051: 3.8839652 3.8839652 4.1538372 4.1538372 4.1538372 :EIG00056: 4.2166802 4.2691805 4.2691805 4.2691805 4.3742137 :EIG00061: 4.3742137 4.3742137 4.4479026 4.4479026 4.4479026 :EIG00066: 4.7773070 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.50750000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -3.0301289 -3.0301289 -1.4888213 -1.4888213 -0.6548616 -0.6548616 -0.5954065 -0.5954065 -0.5954064 -0.5954064 -0.5210651 -0.5210651 0.3034127 0.3034127 0.3034127 0.3034127 0.3107606 0.3107606 0.4454996 0.4454996 0.4454996 0.4454996 0.4840811 0.4840811 0.5270095 0.5270095 0.5873964 0.5873964 0.5873964 0.5873964 0.6442826 0.6442826 0.7281386 0.7281386 0.7281386 0.7281386 0.7392083 0.7392083 1.0239680 1.0239680 1.0390700 1.0390700 1.0390700 1.0390700 1.5568266 1.5568266 1.5568266 1.5568266 1.6010982 1.6010982 1.6438243 1.6438243 1.7967345 1.7967345 1.7967345 1.7967345 2.1539814 2.1539814 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445500 0.501636 1.00000000 :BAN00023: 23 0.473950 0.547156 1.00000000 :BAN00024: 24 0.473950 0.547156 1.00000000 :BAN00025: 25 0.503428 0.561029 1.00000000 :BAN00026: 26 0.503428 0.561029 1.00000000 :BAN00027: 27 0.552679 0.587396 1.00000000 :BAN00028: 28 0.552679 0.587396 1.00000000 :BAN00029: 29 0.573664 0.609583 0.99647724 :BAN00030: 30 0.573664 0.609583 0.99647724 :BAN00031: 31 0.604747 0.654167 0.00352276 :BAN00032: 32 0.604747 0.654167 0.00352276 :BAN00033: 33 0.628951 0.728139 0.00000000 :BAN00034: 34 0.628951 0.728139 0.00000000 :BAN00035: 35 0.650279 0.728139 0.00000000 :BAN00036: 36 0.650279 0.728139 0.00000000 :BAN00037: 37 0.696465 0.767673 0.00000000 Energy to separate low and high energystates: 0.20060 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.10671 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.956078 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0350 5.4067 0.5200 5.9806 0.0000 0.0000 0.0000 0.1105 0.4274 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9615 -3.0077 5.1410 -0.9254 0.0367 -0.5453 0.0172 -0.5185 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0735 0.4103 0.2657 0.4266 0.4833 0.4135 5.9634 0.5537 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.174739 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8436 4.2553 0.0525 0.0162 0.0000 0.0000 0.0000 0.0190 0.0494 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8156 -0.5802 0.0903 -0.7190 0.0213 -0.8577 0.0074 -0.9392 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0280 0.4293 4.1650 0.4217 0.0312 0.4649 0.0089 0.4868 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.339837 :SUM : SUM OF EIGENVALUES = -10.864537372 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9454.078252510 Ry :2S 001: 2S -1794.002850780 Ry :2PP001: 2P* -1731.429976562 Ry :2P 001: 2P -1382.708452625 Ry :3S 001: 3S -458.455422086 Ry :3PP001: 3P* -430.158162811 Ry :3P 001: 3P -348.895611060 Ry :3DD001: 3D* -305.150742283 Ry :3D 001: 3D -289.095615125 Ry :4S 001: 4S -119.164024779 Ry :4PP001: 4P* -106.282701232 Ry :4P 001: 4P -84.639958448 Ry :4DD001: 4D* -64.464714423 Ry :4D 001: 4D -60.548811593 Ry :5S 001: 5S -26.370846231 Ry :5PP001: 5P* -21.215817046 Ry :5P 001: 5P -15.822083976 Ry :4FF001: 4F* -33.987989062 Ry :4F 001: 4F -32.930589883 Ry :5DD001: 5D* -8.318199376 Ry :5D 001: 5D -7.511541373 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.393920527 Ry ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5671.564650 0.000000 10504264.914658 10509936.479308 :RTO002: 2 15.051751 0.000000 304.052190 319.103940 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0336195 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9541180 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.1747389 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 111.33722 1.00595 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9539571 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.1824638 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4317895 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1845111 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.2006047 :DIS : CHARGE DISTANCE ( 0.2006047 for atom 2 spin 1) 0.1952402 :BIG check (qbig,qrms,qtot) 0.669D-01 0.138D+00 0.195D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.88042 DISTAN 0.2856477 :CHARG: CLM CHARGE TOTAL 15.81042 DISTAN 0.0543235 :REDuction and DMIX in Broyd: 0.7767 0.1553 :INFO : Dynamic rescale 0.167D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 1.1796 Expected 0.0284 Next 0.0270 All 1.1796 :INFO : Bounds 0.363D-01 0.200D+00 0.371D+01 0.363D-01 :DIRM : MEMORY 8/8 RESCALE 1.669 RED 1.180 PRED 0.028 NEXT 0.027 :INFO : DMIXM and Projections 0.363D-01 0.270D-01 :DIRP : |BROYD|= 0.389D-01 |PRATT|= 0.930D-01 ANGLE= 7.4 DEGREES :DIRB : |BROYD|= 0.530D-01 |PRATT|= 0.130D+00 ANGLE= 26.5 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9648611 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.1772687 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4289351 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63040.470242 ------- CmO2.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.17622E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74836E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6132377E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6132377E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7432204E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7432204E-02 :DEN : DENSITY INTEGRALS = -23151.292988 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.71431 -2.71431 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.39278 -2.71431 -0.67847 v5,v5c,v5x -3.39278 -2.71431 -0.67847 :VZERY:v0,v0c,v0x -0.82147 0.00000 -0.82147 v5,v5c,v5x -0.82147 0.00000 -0.82147 :VZERX:v0,v0c,v0x -0.82147 0.00000 -0.82147 v5,v5c,v5x -0.82147 0.00000 -0.82147 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -3.0840 E(BOTTOM)= -3.467 E(TOP)= -2.701 LOCAL ORBITAL :E1_0001: E( 1)= -0.7490 E(BOTTOM)= -1.636 E(TOP)= 0.138 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5325 E(BOTTOM)= 0.250 E(TOP)= 0.815 APW+lo :E2_0001: E( 2)= 0.3650 E(BOTTOM)= 0.365 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6180 E(BOTTOM)= -1.162 E(TOP)= -0.074 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0302889 -0.7948866 -0.7948866 -0.7948866 -0.6536037 :EIG00006: -0.5199003 0.3075215 0.3075215 0.3075215 0.4680102 :EIG00011: 0.4680102 0.4680102 0.5763801 0.5763801 0.5763801 :EIG00016: 0.6093485 0.7261376 0.7261376 0.7261376 1.0258932 :EIG00021: 1.0428106 1.0428106 1.5720411 1.5720411 1.5720411 :EIG00026: 1.7635896 1.7635896 1.7635896 2.1559369 2.5440124 :EIG00031: 2.5440124 2.6358517 2.6358517 2.6358517 3.0003665 :EIG00036: 3.0003665 3.0003665 3.1607497 3.1607497 3.1607497 :EIG00041: 3.3290711 3.6398090 3.6398090 3.7622229 3.7622229 :EIG00046: 3.7622229 3.8288626 3.8342729 3.8342729 3.8856542 :EIG00051: 3.8856542 3.8856542 4.1558462 4.1558462 4.1558462 :EIG00056: 4.2186183 4.2711612 4.2711612 4.2711612 4.3760258 :EIG00061: 4.3760258 4.3760258 4.4498755 4.4498755 4.4498755 :EIG00066: 4.7791235 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.50750000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -3.0302889 -3.0302889 -1.4886907 -1.4886907 -0.6536037 -0.6536037 -0.5948521 -0.5948521 -0.5948517 -0.5948517 -0.5199155 -0.5199155 0.3047660 0.3047660 0.3047660 0.3047660 0.3121172 0.3121172 0.4455926 0.4455926 0.4455926 0.4455926 0.4846185 0.4846185 0.5263988 0.5263988 0.5870736 0.5870736 0.5870736 0.5870736 0.6436967 0.6436967 0.7284352 0.7284352 0.7284352 0.7284352 0.7393489 0.7393489 1.0258932 1.0258932 1.0404616 1.0404616 1.0404616 1.0404616 1.5577406 1.5577406 1.5577406 1.5577406 1.6020350 1.6020350 1.6456701 1.6456701 1.7986586 1.7986586 1.7986587 1.7986587 2.1559369 2.1559369 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445593 0.501107 1.00000000 :BAN00023: 23 0.474558 0.548348 1.00000000 :BAN00024: 24 0.474558 0.548348 1.00000000 :BAN00025: 25 0.502913 0.560831 1.00000000 :BAN00026: 26 0.502913 0.560831 1.00000000 :BAN00027: 27 0.552410 0.587074 1.00000000 :BAN00028: 28 0.552410 0.587074 1.00000000 :BAN00029: 29 0.573396 0.609144 0.99604144 :BAN00030: 30 0.573396 0.609144 0.99604144 :BAN00031: 31 0.604319 0.653782 0.00395475 :BAN00032: 32 0.604319 0.653782 0.00395475 :BAN00033: 33 0.628526 0.728435 0.00000000 :BAN00034: 34 0.628526 0.728435 0.00000000 :BAN00035: 35 0.650084 0.728435 0.00000000 :BAN00036: 36 0.650084 0.728435 0.00000000 :BAN00037: 37 0.696568 0.767901 0.00000000 Energy to separate low and high energystates: 0.20212 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.10637 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.963196 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0351 5.4092 0.5227 5.9824 0.0000 0.0000 0.0000 0.1103 0.4302 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9616 -3.0079 5.1420 -0.9249 0.0367 -0.5442 0.0172 -0.5174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0735 0.4122 0.2672 0.4271 0.4860 0.4139 5.9651 0.5547 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.199067 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8441 4.2791 0.0525 0.0163 0.0000 0.0000 0.0000 0.0190 0.0494 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8158 -0.5790 0.0901 -0.7185 0.0213 -0.8572 0.0074 -0.9387 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0284 0.4322 4.1890 0.4222 0.0312 0.4662 0.0089 0.4884 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.400066 :SUM : SUM OF EIGENVALUES = -10.766768605 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9454.079873105 Ry :2S 001: 2S -1794.004516143 Ry :2PP001: 2P* -1731.431628779 Ry :2P 001: 2P -1382.710118742 Ry :3S 001: 3S -458.457191701 Ry :3PP001: 3P* -430.159923986 Ry :3P 001: 3P -348.897388805 Ry :3DD001: 3D* -305.152500594 Ry :3D 001: 3D -289.097379128 Ry :4S 001: 4S -119.165868597 Ry :4PP001: 4P* -106.284543117 Ry :4P 001: 4P -84.641802707 Ry :4DD001: 4D* -64.466554865 Ry :4D 001: 4D -60.550651813 Ry :5S 001: 5S -26.372510261 Ry :5PP001: 5P* -21.217449698 Ry :5P 001: 5P -15.823598722 Ry :4FF001: 4F* -33.989828026 Ry :4F 001: 4F -32.932428751 Ry :5DD001: 5D* -8.319575527 Ry :5D 001: 5D -7.512866046 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.393749271 Ry ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5673.136047 0.000000 10504265.136997 10509938.273044 :RTO002: 2 15.061868 0.000000 304.052914 319.114782 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0380751 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9612382 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.1990666 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 111.39745 1.00541 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9648611 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.1772687 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4289351 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1755761 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1797906 :DIS : CHARGE DISTANCE ( 0.1797906 for atom 2 spin 1) 0.1783858 :BIG check (qbig,qrms,qtot) 0.599D-01 0.126D+00 0.178D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.93224 DISTAN 0.2596189 :CHARG: CLM CHARGE TOTAL 15.81028 DISTAN 0.0501060 :REDuction and DMIX in Broyd: 0.7999 0.1600 :INFO : Dynamic rescale 0.154D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9156 Expected 0.0270 Next 0.0313 All 0.9161 :INFO : Bounds 0.397D-01 0.200D+00 0.319D+01 0.397D-01 :DIRM : MEMORY 8/8 RESCALE 1.543 RED 0.916 PRED 0.027 NEXT 0.031 :INFO : DMIXM and Projections 0.397D-01 0.313D-01 :DIRP : |BROYD|= 0.114D-01 |PRATT|= 0.853D-01 ANGLE= 174.6 DEGREES :DIRB : |BROYD|= 0.401D-01 |PRATT|= 0.126D+00 ANGLE= 120.4 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9622741 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.1818588 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4279336 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63040.391704 ------- CmO2.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.17610E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74751E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6133720E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6133720E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7436506E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7436506E-02 :DEN : DENSITY INTEGRALS = -23151.773743 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.71089 -2.71089 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.38915 -2.71089 -0.67826 v5,v5c,v5x -3.38915 -2.71089 -0.67826 :VZERY:v0,v0c,v0x -0.82120 0.00000 -0.82120 v5,v5c,v5x -0.82120 0.00000 -0.82120 :VZERX:v0,v0c,v0x -0.82120 0.00000 -0.82120 v5,v5c,v5x -0.82120 0.00000 -0.82120 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -3.0815 E(BOTTOM)= -3.465 E(TOP)= -2.698 LOCAL ORBITAL :E1_0001: E( 1)= -0.7460 E(BOTTOM)= -1.634 E(TOP)= 0.142 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5350 E(BOTTOM)= 0.255 E(TOP)= 0.815 APW+lo :E2_0001: E( 2)= 0.3650 E(BOTTOM)= 0.365 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6190 E(BOTTOM)= -1.162 E(TOP)= -0.076 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0277556 -0.7932480 -0.7932480 -0.7932480 -0.6551063 :EIG00006: -0.5215797 0.3063738 0.3063738 0.3063738 0.4690644 :EIG00011: 0.4690644 0.4690644 0.5795899 0.5795899 0.5795899 :EIG00016: 0.6125630 0.7266124 0.7266124 0.7266124 1.0250949 :EIG00021: 1.0430752 1.0430752 1.5718828 1.5718828 1.5718828 :EIG00026: 1.7631565 1.7631565 1.7631565 2.1555698 2.5438571 :EIG00031: 2.5438571 2.6351034 2.6351034 2.6351034 3.0001563 :EIG00036: 3.0001563 3.0001563 3.1606022 3.1606022 3.1606022 :EIG00041: 3.3283296 3.6398043 3.6398043 3.7617673 3.7617673 :EIG00046: 3.7617673 3.8286828 3.8331737 3.8331737 3.8854301 :EIG00051: 3.8854301 3.8854301 4.1550787 4.1550787 4.1550787 :EIG00056: 4.2183103 4.2705680 4.2705680 4.2705680 4.3756058 :EIG00061: 4.3756058 4.3756058 4.4495533 4.4495533 4.4495533 :EIG00066: 4.7786356 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.50500000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -3.0277556 -3.0277556 -1.4865802 -1.4865802 -0.6551063 -0.6551063 -0.5933758 -0.5933758 -0.5933757 -0.5933757 -0.5215946 -0.5215946 0.3036308 0.3036308 0.3036308 0.3036308 0.3109504 0.3109504 0.4472341 0.4472341 0.4472341 0.4472341 0.4850983 0.4850983 0.5296584 0.5296584 0.5896545 0.5896545 0.5896545 0.5896545 0.6468738 0.6468738 0.7289825 0.7289825 0.7289825 0.7289825 0.7403284 0.7403284 1.0250949 1.0250949 1.0407287 1.0407287 1.0407287 1.0407287 1.5575981 1.5575981 1.5575981 1.5575981 1.6018381 1.6018381 1.6453689 1.6453689 1.7981907 1.7981907 1.7981907 1.7981907 2.1555698 2.1555698 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.447234 0.504262 1.00000000 :BAN00023: 23 0.474894 0.546916 1.00000000 :BAN00024: 24 0.474894 0.546916 1.00000000 :BAN00025: 25 0.506038 0.563076 1.00000000 :BAN00026: 26 0.506038 0.563076 1.00000000 :BAN00027: 27 0.554840 0.589654 1.00000000 :BAN00028: 28 0.554840 0.589654 1.00000000 :BAN00029: 29 0.575427 0.612149 0.99726821 :BAN00030: 30 0.575427 0.612149 0.99726821 :BAN00031: 31 0.607322 0.656457 0.00273179 :BAN00032: 32 0.607322 0.656457 0.00273179 :BAN00033: 33 0.631386 0.728982 0.00000000 :BAN00034: 34 0.631386 0.728982 0.00000000 :BAN00035: 35 0.652321 0.728982 0.00000000 :BAN00036: 36 0.652321 0.728982 0.00000000 :BAN00037: 37 0.697802 0.768554 0.00000000 Energy to separate low and high energystates: 0.20104 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.10910 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.961708 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0348 5.4081 0.5227 5.9822 0.0000 0.0000 0.0000 0.1095 0.4312 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9615 -3.0054 5.1400 -0.9233 0.0366 -0.5456 0.0172 -0.5188 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0733 0.4199 0.2682 0.4257 0.4861 0.4166 5.9650 0.5582 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.231723 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8445 4.3112 0.0526 0.0163 0.0000 0.0000 0.0000 0.0190 0.0495 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8161 -0.5806 0.0906 -0.7169 0.0213 -0.8558 0.0074 -0.9374 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0285 0.4351 4.2207 0.4212 0.0313 0.4694 0.0089 0.4887 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.466719 :SUM : SUM OF EIGENVALUES = -10.654577282 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9454.072774619 Ry :2S 001: 2S -1793.997440050 Ry :2PP001: 2P* -1731.424546633 Ry :2P 001: 2P -1382.703043715 Ry :3S 001: 3S -458.450274204 Ry :3PP001: 3P* -430.152984189 Ry :3P 001: 3P -348.890509106 Ry :3DD001: 3D* -305.145556815 Ry :3D 001: 3D -289.090450292 Ry :4S 001: 4S -119.159556142 Ry :4PP001: 4P* -106.278222471 Ry :4P 001: 4P -84.635612407 Ry :4DD001: 4D* -64.460344960 Ry :4D 001: 4D -60.544478967 Ry :5S 001: 5S -26.367233952 Ry :5PP001: 5P* -21.212253278 Ry :5P 001: 5P -15.818698974 Ry :4FF001: 4F* -33.983586977 Ry :4F 001: 4F -32.926206591 Ry :5DD001: 5D* -8.314965440 Ry :5D 001: 5D -7.508362844 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.396943945 Ry ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5670.451934 0.000000 10504263.229366 10509933.681300 :RTO002: 2 15.070597 0.000000 304.054565 319.125162 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0409021 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9597463 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.2317230 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 111.46409 1.00481 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9622741 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.1818588 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4279336 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1818050 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1530836 :DIS : CHARGE DISTANCE ( 0.1818050 for atom 1 spin 1) 0.1626574 :BIG check (qbig,qrms,qtot) 0.606D-01 0.115D+00 0.163D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.91365 DISTAN 0.2373423 :CHARG: CLM CHARGE TOTAL 15.81036 DISTAN 0.0472251 :REDuction and DMIX in Broyd: 0.8223 0.1645 :INFO : Dynamic rescale 0.151D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.9285 Expected 0.0313 Next 0.0341 All 0.9298 :INFO : Bounds 0.426D-01 0.200D+00 0.293D+01 0.426D-01 :DIRM : MEMORY 8/8 RESCALE 1.514 RED 0.928 PRED 0.031 NEXT 0.034 :INFO : DMIXM and Projections 0.426D-01 0.341D-01 :DIRP : |BROYD|= 0.299D-01 |PRATT|= 0.823D-01 ANGLE= 169.3 DEGREES :DIRB : |BROYD|= 0.411D-01 |PRATT|= 0.124D+00 ANGLE= 142.5 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9527801 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.1844131 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4314034 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63040.292520 ------- CmO2.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.17406E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74568E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6119219E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6119219E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7422800E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7422800E-02 :DEN : DENSITY INTEGRALS = -23151.663272 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.70760 -2.70760 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.38526 -2.70760 -0.67766 v5,v5c,v5x -3.38526 -2.70760 -0.67766 :VZERY:v0,v0c,v0x -0.82032 0.00000 -0.82032 v5,v5c,v5x -0.82032 0.00000 -0.82032 :VZERX:v0,v0c,v0x -0.82032 0.00000 -0.82032 v5,v5c,v5x -0.82032 0.00000 -0.82032 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -3.0825 E(BOTTOM)= -3.466 E(TOP)= -2.699 LOCAL ORBITAL :E1_0001: E( 1)= -0.7480 E(BOTTOM)= -1.636 E(TOP)= 0.140 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5325 E(BOTTOM)= 0.250 E(TOP)= 0.815 APW+lo :E2_0001: E( 2)= 0.3650 E(BOTTOM)= 0.365 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6200 E(BOTTOM)= -1.164 E(TOP)= -0.076 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0289894 -0.7946405 -0.7946405 -0.7946405 -0.6557578 :EIG00006: -0.5220516 0.3054621 0.3054621 0.3054621 0.4680808 :EIG00011: 0.4680808 0.4680808 0.5784654 0.5784654 0.5784654 :EIG00016: 0.6114851 0.7259216 0.7259216 0.7259216 1.0234709 :EIG00021: 1.0414521 1.0414521 1.5708938 1.5708938 1.5708938 :EIG00026: 1.7613846 1.7613846 1.7613846 2.1537211 2.5423108 :EIG00031: 2.5423108 2.6335764 2.6335764 2.6335764 2.9987765 :EIG00036: 2.9987765 2.9987765 3.1591177 3.1591177 3.1591177 :EIG00041: 3.3272744 3.6378738 3.6378738 3.7602785 3.7602785 :EIG00046: 3.7602785 3.8270872 3.8317656 3.8317656 3.8837673 :EIG00051: 3.8837673 3.8837673 4.1534145 4.1534145 4.1534145 :EIG00056: 4.2164415 4.2688040 4.2688040 4.2688040 4.3740431 :EIG00061: 4.3740431 4.3740431 4.4478721 4.4478721 4.4478721 :EIG00066: 4.7771908 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.50750000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -3.0289894 -3.0289894 -1.4878901 -1.4878901 -0.6557578 -0.6557578 -0.5947878 -0.5947878 -0.5947878 -0.5947878 -0.5220666 -0.5220666 0.3027145 0.3027145 0.3027145 0.3027145 0.3100459 0.3100459 0.4461989 0.4461989 0.4461989 0.4461989 0.4841860 0.4841860 0.5285559 0.5285559 0.5885958 0.5885958 0.5885958 0.5885958 0.6457763 0.6457763 0.7282745 0.7282745 0.7282745 0.7282745 0.7395615 0.7395615 1.0234709 1.0234709 1.0391091 1.0391091 1.0391091 1.0391091 1.5566052 1.5566052 1.5566052 1.5566052 1.6008499 1.6008499 1.6436040 1.6436040 1.7964236 1.7964236 1.7964236 1.7964236 2.1537211 2.1537211 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.446199 0.503119 1.00000000 :BAN00023: 23 0.473986 0.546284 1.00000000 :BAN00024: 24 0.473986 0.546284 1.00000000 :BAN00025: 25 0.504893 0.562055 1.00000000 :BAN00026: 26 0.504893 0.562055 1.00000000 :BAN00027: 27 0.553787 0.588596 1.00000000 :BAN00028: 28 0.553787 0.588596 1.00000000 :BAN00029: 29 0.574528 0.610979 0.99708983 :BAN00030: 30 0.574528 0.610979 0.99708983 :BAN00031: 31 0.606148 0.655401 0.00291017 :BAN00032: 32 0.606148 0.655401 0.00291017 :BAN00033: 33 0.630288 0.728274 0.00000000 :BAN00034: 34 0.630288 0.728274 0.00000000 :BAN00035: 35 0.651294 0.728274 0.00000000 :BAN00036: 36 0.651294 0.728274 0.00000000 :BAN00037: 37 0.696961 0.767865 0.00000000 Energy to separate low and high energystates: 0.19994 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.10797 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.927665 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0350 5.4229 0.5289 5.9261 0.0000 0.0000 0.0000 0.1121 0.4350 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9615 -3.0066 5.1399 -0.9247 0.0366 -0.5462 0.0172 -0.5193 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0736 0.3976 0.2829 0.4328 0.4923 0.3998 5.9090 0.5934 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.436541 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8441 4.5150 0.0537 0.0166 0.0000 0.0000 0.0000 0.0196 0.0504 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8158 -0.5811 0.0905 -0.7183 0.0213 -0.8571 0.0074 -0.9387 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0283 0.4550 4.4245 0.4245 0.0324 0.4769 0.0092 0.5063 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.890896 :SUM : SUM OF EIGENVALUES = -9.942568796 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9454.074054199 Ry :2S 001: 2S -1793.998740665 Ry :2PP001: 2P* -1731.425844542 Ry :2P 001: 2P -1382.704344020 Ry :3S 001: 3S -458.451519227 Ry :3PP001: 3P* -430.154237371 Ry :3P 001: 3P -348.891739315 Ry :3DD001: 3D* -305.146813386 Ry :3D 001: 3D -289.091701152 Ry :4S 001: 4S -119.160582819 Ry :4PP001: 4P* -106.279252569 Ry :4P 001: 4P -84.636606078 Ry :4DD001: 4D* -64.461347613 Ry :4D 001: 4D -60.545472417 Ry :5S 001: 5S -26.368150319 Ry :5PP001: 5P* -21.213171733 Ry :5P 001: 5P -15.819626203 Ry :4FF001: 4F* -33.984606015 Ry :4F 001: 4F -32.927220712 Ry :5DD001: 5D* -8.315914032 Ry :5D 001: 5D -7.509319490 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.395991600 Ry ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5670.835133 0.000000 10504263.464597 10509934.299730 :RTO002: 2 15.061181 0.000000 304.053457 319.114638 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0894829 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9257035 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4365414 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 111.88827 1.00100 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9527801 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.1844131 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4314034 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2238370 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0047166 :DIS : CHARGE DISTANCE ( 0.2238370 for atom 1 spin 1) 0.0777567 :BIG check (qbig,qrms,qtot) 0.746D-01 0.914D-01 0.778D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.87240 DISTAN 0.0932697 :CHARG: CLM CHARGE TOTAL 15.81043 DISTAN 0.0445834 :REDuction and DMIX in Broyd: 0.9329 0.1866 :INFO : Dynamic rescale 0.150D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.7231 Expected 0.0341 Next 0.0463 All 0.7568 :INFO : Bounds 0.564D-01 0.200D+00 0.216D+01 0.564D-01 :DIRM : MEMORY 8/8 RESCALE 1.499 RED 0.723 PRED 0.034 NEXT 0.046 :INFO : DMIXM and Projections 0.564D-01 0.463D-01 :DIRP : |BROYD|= 0.201D-01 |PRATT|= 0.423D-01 ANGLE= 17.1 DEGREES :DIRB : |BROYD|= 0.455D-01 |PRATT|= 0.124D+00 ANGLE= 96.4 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9569237 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.1855953 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4287405 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63039.550837 ------- CmO2.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.17574E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74662E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6148778E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6148778E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7406558E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7406558E-02 :DEN : DENSITY INTEGRALS = -23151.944181 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.70885 -2.70885 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.38674 -2.70885 -0.67789 v5,v5c,v5x -3.38674 -2.70885 -0.67789 :VZERY:v0,v0c,v0x -0.82076 0.00000 -0.82076 v5,v5c,v5x -0.82076 0.00000 -0.82076 :VZERX:v0,v0c,v0x -0.82076 0.00000 -0.82076 v5,v5c,v5x -0.82076 0.00000 -0.82076 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -3.0805 E(BOTTOM)= -3.464 E(TOP)= -2.697 LOCAL ORBITAL :E1_0001: E( 1)= -0.7460 E(BOTTOM)= -1.634 E(TOP)= 0.142 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5375 E(BOTTOM)= 0.255 E(TOP)= 0.820 APW+lo :E2_0001: E( 2)= 0.3650 E(BOTTOM)= 0.365 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6180 E(BOTTOM)= -1.162 E(TOP)= -0.074 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0267270 -0.7926530 -0.7926530 -0.7926530 -0.6550776 :EIG00006: -0.5214494 0.3063176 0.3063176 0.3063176 0.4697595 :EIG00011: 0.4697595 0.4697595 0.5808097 0.5808097 0.5808097 :EIG00016: 0.6138220 0.7273614 0.7273614 0.7273614 1.0246612 :EIG00021: 1.0429615 1.0429615 1.5722144 1.5722144 1.5722144 :EIG00026: 1.7626889 1.7626889 1.7626889 2.1550981 2.5436510 :EIG00031: 2.5436510 2.6347544 2.6347544 2.6347544 3.0000895 :EIG00036: 3.0000895 3.0000895 3.1600950 3.1600950 3.1600950 :EIG00041: 3.3280653 3.6394377 3.6394377 3.7615090 3.7615090 :EIG00046: 3.7615090 3.8284229 3.8326898 3.8326898 3.8850743 :EIG00051: 3.8850743 3.8850743 4.1544808 4.1544808 4.1544808 :EIG00056: 4.2178538 4.2700308 4.2700308 4.2700308 4.3749873 :EIG00061: 4.3749873 4.3749873 4.4488043 4.4488043 4.4488043 :EIG00066: 4.7778687 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.50500000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -3.0267270 -3.0267270 -1.4857524 -1.4857524 -0.6550776 -0.6550776 -0.5928584 -0.5928584 -0.5928584 -0.5928584 -0.5214643 -0.5214643 0.3035752 0.3035752 0.3035752 0.3035752 0.3108936 0.3108936 0.4480827 0.4480827 0.4480827 0.4480827 0.4856471 0.4856471 0.5309071 0.5309071 0.5907225 0.5907225 0.5907225 0.5907225 0.6481084 0.6481084 0.7297372 0.7297372 0.7297372 0.7297372 0.7411964 0.7411964 1.0246612 1.0246612 1.0406199 1.0406199 1.0406199 1.0406199 1.5579320 1.5579320 1.5579320 1.5579320 1.6021558 1.6021558 1.6449272 1.6449272 1.7977216 1.7977216 1.7977216 1.7977216 2.1550981 2.1550981 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.448083 0.505516 1.00000000 :BAN00023: 23 0.475386 0.547022 1.00000000 :BAN00024: 24 0.475386 0.547022 1.00000000 :BAN00025: 25 0.507288 0.564072 1.00000000 :BAN00026: 26 0.507288 0.564072 1.00000000 :BAN00027: 27 0.555953 0.590722 1.00000000 :BAN00028: 28 0.555953 0.590722 1.00000000 :BAN00029: 29 0.576257 0.613374 0.99746449 :BAN00030: 30 0.576257 0.613374 0.99746449 :BAN00031: 31 0.608517 0.657596 0.00253551 :BAN00032: 32 0.608517 0.657596 0.00253551 :BAN00033: 33 0.632548 0.729737 0.00000000 :BAN00034: 34 0.632548 0.729737 0.00000000 :BAN00035: 35 0.653351 0.729737 0.00000000 :BAN00036: 36 0.653351 0.729737 0.00000000 :BAN00037: 37 0.698677 0.769314 0.00000000 Energy to separate low and high energystates: 0.20087 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.11025 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.021729 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0350 5.4186 0.5271 6.0265 0.0000 0.0000 0.0000 0.1114 0.4338 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9614 -3.0044 5.1391 -0.9227 0.0366 -0.5455 0.0172 -0.5187 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0736 0.4170 0.2795 0.4265 0.4905 0.4214 6.0094 0.5666 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.371166 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8446 4.4497 0.0533 0.0165 0.0000 0.0000 0.0000 0.0193 0.0500 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8160 -0.5805 0.0907 -0.7164 0.0213 -0.8553 0.0074 -0.9369 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0287 0.4347 4.3590 0.4236 0.0319 0.4731 0.0091 0.4930 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.839576 :SUM : SUM OF EIGENVALUES = -10.175787953 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9454.070939281 Ry :2S 001: 2S -1793.995535420 Ry :2PP001: 2P* -1731.422658804 Ry :2P 001: 2P -1382.701138287 Ry :3S 001: 3S -458.448293379 Ry :3PP001: 3P* -430.151007096 Ry :3P 001: 3P -348.888529034 Ry :3DD001: 3D* -305.143579993 Ry :3D 001: 3D -289.088471059 Ry :4S 001: 4S -119.157618319 Ry :4PP001: 4P* -106.276284370 Ry :4P 001: 4P -84.633682851 Ry :4DD001: 4D* -64.458413369 Ry :4D 001: 4D -60.542549290 Ry :5S 001: 5S -26.365354332 Ry :5PP001: 5P* -21.210386193 Ry :5P 001: 5P -15.816880468 Ry :4FF001: 4F* -33.981644663 Ry :4F 001: 4F -32.924265605 Ry :5DD001: 5D* -8.313215395 Ry :5D 001: 5D -7.506638681 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.395023077 Ry ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5670.325414 0.000000 10504263.160054 10509933.485468 :RTO002: 2 15.068268 0.000000 304.052160 319.120428 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0748519 :NTO001: TOTAL CHARGE IN SPHERE 1 = 92.0197663 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.3711655 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 111.83695 1.00146 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9569237 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.1855953 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4287405 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1403474 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0454947 :DIS : CHARGE DISTANCE ( 0.1403474 for atom 1 spin 1) 0.0771123 :BIG check (qbig,qrms,qtot) 0.468D-01 0.630D-01 0.771D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.89886 DISTAN 0.1074073 :CHARG: CLM CHARGE TOTAL 15.81052 DISTAN 0.0293373 :REDuction and DMIX in Broyd: 0.9571 0.1914 :INFO : Dynamic rescale 0.147D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.9379 Expected 0.0463 Next 0.0509 All 0.7307 :INFO : Bounds 0.771D-01 0.200D+00 0.196D+01 0.771D-01 :DIRM : MEMORY 8/8 RESCALE 1.473 RED 0.938 PRED 0.046 NEXT 0.051 :INFO : DMIXM and Projections 0.771D-01 0.509D-01 :DIRP : |BROYD|= 0.551D-02 |PRATT|= 0.655D-01 ANGLE= 53.6 DEGREES :DIRB : |BROYD|= 0.691D-01 |PRATT|= 0.124D+00 ANGLE= 121.1 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9557372 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.1934994 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4253817 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63039.827920 ------- CmO2.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.17704E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74615E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6173003E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6173003E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7370378E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7370378E-02 :DEN : DENSITY INTEGRALS = -23152.627597 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.70502 -2.70502 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.38281 -2.70502 -0.67779 v5,v5c,v5x -3.38281 -2.70502 -0.67779 :VZERY:v0,v0c,v0x -0.82071 0.00000 -0.82071 v5,v5c,v5x -0.82071 0.00000 -0.82071 :VZERX:v0,v0c,v0x -0.82071 0.00000 -0.82071 v5,v5c,v5x -0.82071 0.00000 -0.82071 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -3.0755 E(BOTTOM)= -3.459 E(TOP)= -2.692 LOCAL ORBITAL :E1_0001: E( 1)= -0.7410 E(BOTTOM)= -1.630 E(TOP)= 0.148 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5425 E(BOTTOM)= 0.260 E(TOP)= 0.825 APW+lo :E2_0001: E( 2)= 0.3700 E(BOTTOM)= 0.370 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6200 E(BOTTOM)= -1.164 E(TOP)= -0.076 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0218754 -0.7890489 -0.7890489 -0.7890489 -0.6562934 :EIG00006: -0.5229171 0.3056541 0.3056541 0.3056541 0.4722508 :EIG00011: 0.4722508 0.4722508 0.5863402 0.5863402 0.5863402 :EIG00016: 0.6193071 0.7291614 0.7291614 0.7291614 1.0246019 :EIG00021: 1.0445009 1.0445009 1.5731518 1.5731518 1.5731518 :EIG00026: 1.7631303 1.7631303 1.7631303 2.1556645 2.5444869 :EIG00031: 2.5444869 2.6347433 2.6347433 2.6347433 3.0008932 :EIG00036: 3.0008932 3.0008932 3.1608118 3.1608118 3.1608118 :EIG00041: 3.3279457 3.6405081 3.6405081 3.7617698 3.7617698 :EIG00046: 3.7617698 3.8292256 3.8320260 3.8320260 3.8858435 :EIG00051: 3.8858435 3.8858435 4.1543919 4.1543919 4.1543919 :EIG00056: 4.2185790 4.2702220 4.2702220 4.2702220 4.3753541 :EIG00061: 4.3753541 4.3753541 4.4494017 4.4494017 4.4494017 :EIG00066: 4.7779783 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.50000000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -3.0218754 -3.0218754 -1.4814764 -1.4814764 -0.6562934 -0.6562934 -0.5894955 -0.5894955 -0.5894955 -0.5894955 -0.5229316 -0.5229316 0.3029306 0.3029306 0.3029306 0.3029306 0.3102011 0.3102011 0.4514105 0.4514105 0.4514105 0.4514105 0.4873000 0.4873000 0.5364816 0.5364816 0.5953482 0.5953482 0.5953482 0.5953482 0.6535642 0.6535642 0.7316494 0.7316494 0.7316494 0.7316494 0.7437379 0.7437379 1.0246019 1.0246019 1.0421623 1.0421623 1.0421623 1.0421623 1.5588864 1.5588864 1.5588864 1.5588864 1.6030468 1.6030468 1.6455365 1.6455365 1.7981194 1.7981194 1.7981194 1.7981194 2.1556645 2.1556645 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.451410 0.511067 1.00000000 :BAN00023: 23 0.476836 0.545959 1.00000000 :BAN00024: 24 0.476836 0.545959 1.00000000 :BAN00025: 25 0.512803 0.568232 1.00000000 :BAN00026: 26 0.512803 0.568232 1.00000000 :BAN00027: 27 0.556847 0.595348 1.00000000 :BAN00028: 28 0.556847 0.595348 1.00000000 :BAN00029: 29 0.579177 0.618245 0.99876610 :BAN00030: 30 0.579177 0.618245 0.99876610 :BAN00031: 31 0.613880 0.662587 0.00123390 :BAN00032: 32 0.613880 0.662587 0.00123390 :BAN00033: 33 0.637669 0.731649 0.00000000 :BAN00034: 34 0.637669 0.731649 0.00000000 :BAN00035: 35 0.657631 0.731649 0.00000000 :BAN00036: 36 0.657631 0.731649 0.00000000 :BAN00037: 37 0.701716 0.771270 0.00000000 Energy to separate low and high energystates: 0.20031 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.11521 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.977815 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0343 5.4097 0.5197 6.0000 0.0000 0.0000 0.0000 0.1091 0.4284 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9612 -2.9996 5.1360 -0.9193 0.0365 -0.5466 0.0170 -0.5199 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0731 0.4207 0.2737 0.4269 0.4832 0.4188 5.9830 0.5601 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.275143 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8449 4.3539 0.0529 0.0164 0.0000 0.0000 0.0000 0.0191 0.0497 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8165 -0.5819 0.0914 -0.7128 0.0214 -0.8522 0.0074 -0.9340 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0284 0.4351 4.2625 0.4225 0.0316 0.4715 0.0090 0.4904 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.580070 :SUM : SUM OF EIGENVALUES = -10.389356523 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9454.062449296 Ry :2S 001: 2S -1793.986887116 Ry :2PP001: 2P* -1731.414048183 Ry :2P 001: 2P -1382.692488756 Ry :3S 001: 3S -458.439541619 Ry :3PP001: 3P* -430.142253777 Ry :3P 001: 3P -348.879796836 Ry :3DD001: 3D* -305.134824924 Ry :3D 001: 3D -289.079717402 Ry :4S 001: 4S -119.149254221 Ry :4PP001: 4P* -106.267915792 Ry :4P 001: 4P -84.625397307 Ry :4DD001: 4D* -64.450113504 Ry :4D 001: 4D -60.534271820 Ry :5S 001: 5S -26.357615616 Ry :5PP001: 5P* -21.202711025 Ry :5P 001: 5P -15.809444123 Ry :4FF001: 4F* -33.973304695 Ry :4F 001: 4F -32.915937791 Ry :5DD001: 5D* -8.306048446 Ry :5D 001: 5D -7.499572085 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.397189656 Ry ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5666.172389 0.000000 10504262.129128 10509928.301517 :RTO002: 2 15.075003 0.000000 304.051541 319.126543 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0513042 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9758477 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.2751429 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 111.57744 1.00379 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9557372 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.1934994 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4253817 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1786143 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1175368 :DIS : CHARGE DISTANCE ( 0.1786143 for atom 1 spin 1) 0.1378960 :BIG check (qbig,qrms,qtot) 0.595D-01 0.996D-01 0.138D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.90222 DISTAN 0.1973035 :CHARG: CLM CHARGE TOTAL 15.81072 DISTAN 0.0425341 :REDuction and DMIX in Broyd: 0.8590 0.1718 :INFO : Dynamic rescale 0.144D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 1.6548 Expected 0.0509 Next 0.0295 All 1.5642 :INFO : Bounds 0.493D-01 0.200D+00 0.339D+01 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 1.437 RED 1.655 PRED 0.051 NEXT 0.029 :INFO : DMIXM and Projections 0.493D-01 0.295D-01 :DIRP : |BROYD|= 0.438D-02 |PRATT|= 0.750D-01 ANGLE= 142.2 DEGREES :DIRB : |BROYD|= 0.494D-01 |PRATT|= 0.123D+00 ANGLE= 77.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9563069 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.1873912 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4281509 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63040.092219 ------- CmO2.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.17606E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74654E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6163150E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6163150E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7402569E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7402569E-02 :DEN : DENSITY INTEGRALS = -23152.294509 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.70831 -2.70831 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.38606 -2.70831 -0.67775 v5,v5c,v5x -3.38606 -2.70831 -0.67775 :VZERY:v0,v0c,v0x -0.82072 0.00000 -0.82072 v5,v5c,v5x -0.82072 0.00000 -0.82072 :VZERX:v0,v0c,v0x -0.82072 0.00000 -0.82072 v5,v5c,v5x -0.82072 0.00000 -0.82072 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -3.0785 E(BOTTOM)= -3.462 E(TOP)= -2.695 LOCAL ORBITAL :E1_0001: E( 1)= -0.7440 E(BOTTOM)= -1.632 E(TOP)= 0.144 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5375 E(BOTTOM)= 0.255 E(TOP)= 0.820 APW+lo :E2_0001: E( 2)= 0.3650 E(BOTTOM)= 0.365 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6180 E(BOTTOM)= -1.162 E(TOP)= -0.074 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0250432 -0.7914536 -0.7914536 -0.7914536 -0.6550355 :EIG00006: -0.5214308 0.3064294 0.3064294 0.3064294 0.4708856 :EIG00011: 0.4708856 0.4708856 0.5828767 0.5828767 0.5828767 :EIG00016: 0.6159450 0.7283689 0.7283689 0.7283689 1.0247922 :EIG00021: 1.0434666 1.0434666 1.5727803 1.5727803 1.5727803 :EIG00026: 1.7629478 1.7629478 1.7629478 2.1553487 2.5440171 :EIG00031: 2.5440171 2.6349286 2.6349286 2.6349286 3.0005747 :EIG00036: 3.0005747 3.0005747 3.1606010 3.1606010 3.1606010 :EIG00041: 3.3284589 3.6398528 3.6398528 3.7618082 3.7618082 :EIG00046: 3.7618082 3.8287912 3.8326965 3.8326965 3.8853340 :EIG00051: 3.8853340 3.8853340 4.1546737 4.1546737 4.1546737 :EIG00056: 4.2180997 4.2701637 4.2701637 4.2701637 4.3753278 :EIG00061: 4.3753278 4.3753278 4.4494081 4.4494081 4.4494081 :EIG00066: 4.7783335 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.50500000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -3.0250432 -3.0250432 -1.4842920 -1.4842920 -0.6550355 -0.6550355 -0.5917377 -0.5917377 -0.5917377 -0.5917377 -0.5214455 -0.5214455 0.3036908 0.3036908 0.3036908 0.3036908 0.3109999 0.3109999 0.4494653 0.4494653 0.4494653 0.4494653 0.4865273 0.4865273 0.5330204 0.5330204 0.5925209 0.5925209 0.5925209 0.5925209 0.6501929 0.6501929 0.7307722 0.7307722 0.7307722 0.7307722 0.7424109 0.7424109 1.0247922 1.0247922 1.0411278 1.0411278 1.0411278 1.0411278 1.5585037 1.5585037 1.5585037 1.5585037 1.6027046 1.6027046 1.6452327 1.6452327 1.7979751 1.7979751 1.7979751 1.7979751 2.1553487 2.1553487 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.449465 0.507580 1.00000000 :BAN00023: 23 0.476199 0.547111 1.00000000 :BAN00024: 24 0.476199 0.547111 1.00000000 :BAN00025: 25 0.509343 0.565735 1.00000000 :BAN00026: 26 0.509343 0.565735 1.00000000 :BAN00027: 27 0.556649 0.592521 1.00000000 :BAN00028: 28 0.556649 0.592521 1.00000000 :BAN00029: 29 0.577538 0.615367 0.99782123 :BAN00030: 30 0.577538 0.615367 0.99782123 :BAN00031: 31 0.610500 0.659535 0.00217877 :BAN00032: 32 0.610500 0.659535 0.00217877 :BAN00033: 33 0.634480 0.730772 0.00000000 :BAN00034: 34 0.634480 0.730772 0.00000000 :BAN00035: 35 0.655033 0.730772 0.00000000 :BAN00036: 36 0.655033 0.730772 0.00000000 :BAN00037: 37 0.700013 0.770401 0.00000000 Energy to separate low and high energystates: 0.20097 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.11213 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.975111 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0348 5.4125 0.5214 5.9923 0.0000 0.0000 0.0000 0.1102 0.4291 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9614 -3.0027 5.1381 -0.9216 0.0366 -0.5454 0.0171 -0.5186 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0734 0.4193 0.2744 0.4278 0.4848 0.4189 5.9752 0.5591 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.262901 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8442 4.3424 0.0529 0.0164 0.0000 0.0000 0.0000 0.0191 0.0498 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8160 -0.5805 0.0909 -0.7152 0.0213 -0.8540 0.0074 -0.9357 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0282 0.4330 4.2515 0.4229 0.0315 0.4698 0.0090 0.4903 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.552141 :SUM : SUM OF EIGENVALUES = -10.465582216 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9454.065912069 Ry :2S 001: 2S -1793.990522666 Ry :2PP001: 2P* -1731.417639970 Ry :2P 001: 2P -1382.696126740 Ry :3S 001: 3S -458.443464561 Ry :3PP001: 3P* -430.146153676 Ry :3P 001: 3P -348.883740944 Ry :3DD001: 3D* -305.138720534 Ry :3D 001: 3D -289.083628225 Ry :4S 001: 4S -119.153413325 Ry :4PP001: 4P* -106.272070407 Ry :4P 001: 4P -84.629592541 Ry :4DD001: 4D* -64.454301395 Ry :4D 001: 4D -60.538471538 Ry :5S 001: 5S -26.361976926 Ry :5PP001: 5P* -21.207063105 Ry :5P 001: 5P -15.813758787 Ry :4FF001: 4F* -33.977498179 Ry :4F 001: 4F -32.920136757 Ry :5DD001: 5D* -8.310281072 Ry :5D 001: 5D -7.503773475 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.394744191 Ry ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5668.706627 0.000000 10504261.577099 10509930.283726 :RTO002: 2 15.062015 0.000000 304.051773 319.113788 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0505576 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9731457 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.2629008 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 111.54950 1.00404 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9563069 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.1873912 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4281509 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1772702 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1294582 :DIS : CHARGE DISTANCE ( 0.1772702 for atom 1 spin 1) 0.1453955 :BIG check (qbig,qrms,qtot) 0.591D-01 0.104D+00 0.145D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.89563 DISTAN 0.2089759 :CHARG: CLM CHARGE TOTAL 15.81063 DISTAN 0.0439086 :REDuction and DMIX in Broyd: 0.8477 0.1695 :INFO : Dynamic rescale 0.140D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 1.0458 Expected 0.0295 Next 0.0220 All 1.0421 :INFO : Bounds 0.473D-01 0.200D+00 0.454D+01 0.473D-01 :DIRM : MEMORY 8/8 RESCALE 1.399 RED 1.046 PRED 0.029 NEXT 0.022 :INFO : DMIXM and Projections 0.473D-01 0.220D-01 :DIRP : |BROYD|= 0.229D-01 |PRATT|= 0.743D-01 ANGLE= 6.8 DEGREES :DIRB : |BROYD|= 0.407D-01 |PRATT|= 0.122D+00 ANGLE= 28.9 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9624540 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.1850797 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4262332 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63040.142912 ------- CmO2.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.17736E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74782E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6148605E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6148605E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7388257E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7388257E-02 :DEN : DENSITY INTEGRALS = -23152.032004 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.71054 -2.71054 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.38873 -2.71054 -0.67819 v5,v5c,v5x -3.38873 -2.71054 -0.67819 :VZERY:v0,v0c,v0x -0.82133 0.00000 -0.82133 v5,v5c,v5x -0.82133 0.00000 -0.82133 :VZERX:v0,v0c,v0x -0.82133 0.00000 -0.82133 v5,v5c,v5x -0.82133 0.00000 -0.82133 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -3.0795 E(BOTTOM)= -3.463 E(TOP)= -2.696 LOCAL ORBITAL :E1_0001: E( 1)= -0.7440 E(BOTTOM)= -1.632 E(TOP)= 0.144 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5375 E(BOTTOM)= 0.255 E(TOP)= 0.820 APW+lo :E2_0001: E( 2)= 0.3650 E(BOTTOM)= 0.365 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6180 E(BOTTOM)= -1.162 E(TOP)= -0.074 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0255015 -0.7913634 -0.7913634 -0.7913634 -0.6544465 :EIG00006: -0.5209230 0.3071195 0.3071195 0.3071195 0.4707316 :EIG00011: 0.4707316 0.4707316 0.5819017 0.5819017 0.5819017 :EIG00016: 0.6148036 0.7281394 0.7281394 0.7281394 1.0258987 :EIG00021: 1.0442829 1.0442829 1.5731880 1.5731880 1.5731880 :EIG00026: 1.7640066 1.7640066 1.7640066 2.1565012 2.5448856 :EIG00031: 2.5448856 2.6359279 2.6359279 2.6359279 3.0012555 :EIG00036: 3.0012555 3.0012555 3.1614283 3.1614283 3.1614283 :EIG00041: 3.3290999 3.6408955 3.6408955 3.7626586 3.7626586 :EIG00046: 3.7626586 3.8296737 3.8337077 3.8337077 3.8863540 :EIG00051: 3.8863540 3.8863540 4.1557671 4.1557671 4.1557671 :EIG00056: 4.2192850 4.2713251 4.2713251 4.2713251 4.3763535 :EIG00061: 4.3763535 4.3763535 4.4504480 4.4504480 4.4504480 :EIG00066: 4.7792074 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.50500000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -3.0255015 -3.0255015 -1.4844798 -1.4844798 -0.6544465 -0.6544465 -0.5915614 -0.5915614 -0.5915614 -0.5915614 -0.5209378 -0.5209378 0.3043805 0.3043805 0.3043805 0.3043805 0.3116903 0.3116903 0.4491066 0.4491066 0.4491066 0.4491066 0.4865502 0.4865502 0.5319612 0.5319612 0.5917560 0.5917560 0.5917560 0.5917560 0.6491266 0.6491266 0.7305261 0.7305261 0.7305261 0.7305261 0.7420442 0.7420442 1.0258987 1.0258987 1.0419400 1.0419400 1.0419400 1.0419400 1.5589084 1.5589084 1.5589084 1.5589084 1.6031264 1.6031264 1.6462517 1.6462517 1.7990413 1.7990413 1.7990413 1.7990413 2.1565012 2.1565012 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.449107 0.506652 1.00000000 :BAN00023: 23 0.476274 0.547666 1.00000000 :BAN00024: 24 0.476274 0.547666 1.00000000 :BAN00025: 25 0.508424 0.565074 1.00000000 :BAN00026: 26 0.508424 0.565074 1.00000000 :BAN00027: 27 0.557021 0.591756 1.00000000 :BAN00028: 28 0.557021 0.591756 1.00000000 :BAN00029: 29 0.577186 0.614545 0.99758553 :BAN00030: 30 0.577186 0.614545 0.99758553 :BAN00031: 31 0.609671 0.658598 0.00241447 :BAN00032: 32 0.609671 0.658598 0.00241447 :BAN00033: 33 0.633631 0.730526 0.00000000 :BAN00034: 34 0.633631 0.730526 0.00000000 :BAN00035: 35 0.654373 0.730526 0.00000000 :BAN00036: 36 0.654373 0.730526 0.00000000 :BAN00037: 37 0.699548 0.770034 0.00000000 Energy to separate low and high energystates: 0.20177 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.11137 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.909386 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0349 5.4228 0.5276 5.9094 0.0000 0.0000 0.0000 0.1118 0.4340 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9614 -3.0032 5.1389 -0.9215 0.0366 -0.5449 0.0171 -0.5182 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0735 0.3982 0.2838 0.4347 0.4910 0.4020 5.8923 0.5965 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.445995 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8444 4.5243 0.0536 0.0166 0.0000 0.0000 0.0000 0.0195 0.0503 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8161 -0.5799 0.0908 -0.7150 0.0213 -0.8538 0.0074 -0.9355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0283 0.4603 4.4335 0.4268 0.0323 0.4801 0.0092 0.5091 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.889188 :SUM : SUM OF EIGENVALUES = -9.799219603 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9454.070189440 Ry :2S 001: 2S -1793.994789967 Ry :2PP001: 2P* -1731.421911198 Ry :2P 001: 2P -1382.700392906 Ry :3S 001: 3S -458.447578672 Ry :3PP001: 3P* -430.150289114 Ry :3P 001: 3P -348.887818543 Ry :3DD001: 3D* -305.142860712 Ry :3D 001: 3D -289.087753938 Ry :4S 001: 4S -119.156946347 Ry :4PP001: 4P* -106.275611358 Ry :4P 001: 4P -84.633009707 Ry :4DD001: 4D* -64.457737963 Ry :4D 001: 4D -60.541873138 Ry :5S 001: 5S -26.364566211 Ry :5PP001: 5P* -21.209583447 Ry :5P 001: 5P -15.816024332 Ry :4FF001: 4F* -33.980965629 Ry :4F 001: 4F -32.923586385 Ry :5DD001: 5D* -8.312307754 Ry :5D 001: 5D -7.505712317 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.394593551 Ry ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5670.196121 0.000000 10504263.305840 10509933.501961 :RTO002: 2 15.067177 0.000000 304.051209 319.118386 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0871425 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9074234 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4459955 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 111.88656 1.00101 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9624540 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.1850797 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4262332 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2387566 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0149506 :DIS : CHARGE DISTANCE ( 0.2387566 for atom 1 spin 1) 0.0895526 :BIG check (qbig,qrms,qtot) 0.796D-01 0.979D-01 0.896D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.93689 DISTAN 0.0881746 :CHARG: CLM CHARGE TOTAL 15.81049 DISTAN 0.0475937 :REDuction and DMIX in Broyd: 0.9223 0.1845 :INFO : Dynamic rescale 0.145D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.8225 Expected 0.0220 Next 0.0256 All 0.8870 :INFO : Bounds 0.533D-01 0.200D+00 0.391D+01 0.533D-01 :DIRM : MEMORY 8/8 RESCALE 1.448 RED 0.822 PRED 0.022 NEXT 0.026 :INFO : DMIXM and Projections 0.533D-01 0.256D-01 :DIRP : |BROYD|= 0.419D-01 |PRATT|= 0.366D-01 ANGLE= 172.9 DEGREES :DIRB : |BROYD|= 0.570D-01 |PRATT|= 0.123D+00 ANGLE= 132.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9514523 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.1896744 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4294367 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63039.479658 ------- CmO2.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.17490E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74534E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6154459E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6154459E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7398579E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7398579E-02 :DEN : DENSITY INTEGRALS = -23152.115490 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.70540 -2.70540 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.38297 -2.70540 -0.67757 v5,v5c,v5x -3.38297 -2.70540 -0.67757 :VZERY:v0,v0c,v0x -0.82024 0.00000 -0.82024 v5,v5c,v5x -0.82024 0.00000 -0.82024 :VZERX:v0,v0c,v0x -0.82024 0.00000 -0.82024 v5,v5c,v5x -0.82024 0.00000 -0.82024 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -3.0795 E(BOTTOM)= -3.463 E(TOP)= -2.696 LOCAL ORBITAL :E1_0001: E( 1)= -0.7450 E(BOTTOM)= -1.634 E(TOP)= 0.144 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5375 E(BOTTOM)= 0.255 E(TOP)= 0.820 APW+lo :E2_0001: E( 2)= 0.3650 E(BOTTOM)= 0.365 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6200 E(BOTTOM)= -1.164 E(TOP)= -0.076 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0258085 -0.7922827 -0.7922827 -0.7922827 -0.6562060 :EIG00006: -0.5226026 0.3052884 0.3052884 0.3052884 0.4698996 :EIG00011: 0.4698996 0.4698996 0.5820668 0.5820668 0.5820668 :EIG00016: 0.6151179 0.7273350 0.7273350 0.7273350 1.0235306 :EIG00021: 1.0424579 1.0424579 1.5717253 1.5717253 1.5717253 :EIG00026: 1.7617057 1.7617057 1.7617057 2.1540998 2.5429294 :EIG00031: 2.5429294 2.6336977 2.6336977 2.6336977 2.9993976 :EIG00036: 2.9993976 2.9993976 3.1594149 3.1594149 3.1594149 :EIG00041: 3.3272327 3.6386462 3.6386462 3.7606231 3.7606231 :EIG00046: 3.7606231 3.8276483 3.8314717 3.8314717 3.8842780 :EIG00051: 3.8842780 3.8842780 4.1533666 4.1533666 4.1533666 :EIG00056: 4.2169153 4.2689614 4.2689614 4.2689614 4.3741231 :EIG00061: 4.3741231 4.3741231 4.4479648 4.4479648 4.4479648 :EIG00066: 4.7770200 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.50500000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -3.0258085 -3.0258085 -1.4850870 -1.4850870 -0.6562060 -0.6562060 -0.5925857 -0.5925857 -0.5925857 -0.5925857 -0.5226173 -0.5226173 0.3025513 0.3025513 0.3025513 0.3025513 0.3098564 0.3098564 0.4485216 0.4485216 0.4485216 0.4485216 0.4854991 0.4854991 0.5322026 0.5322026 0.5916610 0.5916610 0.5916610 0.5916610 0.6493729 0.6493729 0.7297460 0.7297460 0.7297460 0.7297460 0.7414195 0.7414195 1.0235306 1.0235306 1.0401193 1.0401193 1.0401193 1.0401193 1.5574503 1.5574503 1.5574503 1.5574503 1.6016448 1.6016448 1.6440244 1.6440244 1.7967214 1.7967214 1.7967215 1.7967215 2.1540998 2.1540998 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.448522 0.506756 1.00000000 :BAN00023: 23 0.475162 0.545949 1.00000000 :BAN00024: 24 0.475162 0.545949 1.00000000 :BAN00025: 25 0.508513 0.564847 1.00000000 :BAN00026: 26 0.508513 0.564847 1.00000000 :BAN00027: 27 0.555507 0.591661 1.00000000 :BAN00028: 28 0.555507 0.591661 1.00000000 :BAN00029: 29 0.576572 0.614535 0.99788129 :BAN00030: 30 0.576572 0.614535 0.99788129 :BAN00031: 31 0.609669 0.658687 0.00211423 :BAN00032: 32 0.609669 0.658687 0.00211423 :BAN00033: 33 0.633646 0.729746 0.00000000 :BAN00034: 34 0.633646 0.729746 0.00000000 :BAN00035: 35 0.654147 0.729746 0.00000000 :BAN00036: 36 0.654147 0.729746 0.00000000 :BAN00037: 37 0.699053 0.769377 0.00000000 Energy to separate low and high energystates: 0.19980 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.11128 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.010672 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0349 5.4211 0.5277 6.0124 0.0000 0.0000 0.0000 0.1116 0.4342 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9614 -3.0035 5.1379 -0.9224 0.0366 -0.5466 0.0171 -0.5198 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0736 0.4214 0.2832 0.4257 0.4911 0.4216 5.9953 0.5667 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.391619 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8447 4.4699 0.0534 0.0165 0.0000 0.0000 0.0000 0.0193 0.0501 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8161 -0.5816 0.0909 -0.7160 0.0213 -0.8550 0.0074 -0.9366 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0286 0.4360 4.3790 0.4229 0.0321 0.4722 0.0091 0.4922 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.874253 :SUM : SUM OF EIGENVALUES = -10.141488493 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9454.068670932 Ry :2S 001: 2S -1793.993197601 Ry :2PP001: 2P* -1731.420339052 Ry :2P 001: 2P -1382.698799642 Ry :3S 001: 3S -458.445853263 Ry :3PP001: 3P* -430.148573585 Ry :3P 001: 3P -348.886085826 Ry :3DD001: 3D* -305.141148085 Ry :3D 001: 3D -289.086034829 Ry :4S 001: 4S -119.155183246 Ry :4PP001: 4P* -106.273850000 Ry :4P 001: 4P -84.631258370 Ry :4DD001: 4D* -64.455989076 Ry :4D 001: 4D -60.540128058 Ry :5S 001: 5S -26.363108567 Ry :5PP001: 5P* -21.208168668 Ry :5P 001: 5P -15.814768852 Ry :4FF001: 4F* -33.979213529 Ry :4F 001: 4F -32.921836174 Ry :5DD001: 5D* -8.311227122 Ry :5D 001: 5D -7.504696230 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.396298334 Ry ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5669.006689 0.000000 10504262.916945 10509931.923634 :RTO002: 2 15.068712 0.000000 304.052379 319.121091 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0796762 :NTO001: TOTAL CHARGE IN SPHERE 1 = 92.0087074 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.3916188 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 111.87162 1.00115 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9514523 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.1896744 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4294367 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1539316 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0299214 :DIS : CHARGE DISTANCE ( 0.1539316 for atom 1 spin 1) 0.0712581 :BIG check (qbig,qrms,qtot) 0.513D-01 0.652D-01 0.713D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.86984 DISTAN 0.0983053 :CHARG: CLM CHARGE TOTAL 15.81062 DISTAN 0.0311884 :REDuction and DMIX in Broyd: 0.9672 0.1934 :INFO : Dynamic rescale 0.149D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 0.9144 Expected 0.0256 Next 0.0339 All 0.7105 :INFO : Bounds 0.751D-01 0.200D+00 0.295D+01 0.751D-01 :DIRM : MEMORY 8/8 RESCALE 1.489 RED 0.914 PRED 0.026 NEXT 0.034 :INFO : DMIXM and Projections 0.751D-01 0.339D-01 :DIRP : |BROYD|= 0.950D-02 |PRATT|= 0.590D-01 ANGLE= 6.1 DEGREES :DIRB : |BROYD|= 0.159D-01 |PRATT|= 0.124D+00 ANGLE= 18.0 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9540381 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.1880088 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4289766 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63039.788295 ------- CmO2.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.17535E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74593E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6152164E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6152164E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7396555E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7396555E-02 :DEN : DENSITY INTEGRALS = -23152.006673 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.70677 -2.70677 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.38449 -2.70677 -0.67772 v5,v5c,v5x -3.38449 -2.70677 -0.67772 :VZERY:v0,v0c,v0x -0.82049 0.00000 -0.82049 v5,v5c,v5x -0.82049 0.00000 -0.82049 :VZERX:v0,v0c,v0x -0.82049 0.00000 -0.82049 v5,v5c,v5x -0.82049 0.00000 -0.82049 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -3.0795 E(BOTTOM)= -3.463 E(TOP)= -2.696 LOCAL ORBITAL :E1_0001: E( 1)= -0.7460 E(BOTTOM)= -1.634 E(TOP)= 0.142 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5375 E(BOTTOM)= 0.255 E(TOP)= 0.820 APW+lo :E2_0001: E( 2)= 0.3650 E(BOTTOM)= 0.365 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6200 E(BOTTOM)= -1.164 E(TOP)= -0.076 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0262346 -0.7924338 -0.7924338 -0.7924338 -0.6557234 :EIG00006: -0.5221163 0.3057415 0.3057415 0.3057415 0.4698083 :EIG00011: 0.4698083 0.4698083 0.5814323 0.5814323 0.5814323 :EIG00016: 0.6144481 0.7272981 0.7272981 0.7272981 1.0240599 :EIG00021: 1.0427221 1.0427221 1.5719424 1.5719424 1.5719424 :EIG00026: 1.7621684 1.7621684 1.7621684 2.1545772 2.5432801 :EIG00031: 2.5432801 2.6341851 2.6341851 2.6341851 2.9997115 :EIG00036: 2.9997115 2.9997115 3.1597324 3.1597324 3.1597324 :EIG00041: 3.3275976 3.6390370 3.6390370 3.7610267 3.7610267 :EIG00046: 3.7610267 3.8280164 3.8320204 3.8320204 3.8846734 :EIG00051: 3.8846734 3.8846734 4.1538845 4.1538845 4.1538845 :EIG00056: 4.2173844 4.2694673 4.2694673 4.2694673 4.3745348 :EIG00061: 4.3745348 4.3745348 4.4483622 4.4483622 4.4483622 :EIG00066: 4.7773959 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.50500000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -3.0262346 -3.0262346 -1.4853849 -1.4853849 -0.6557234 -0.6557234 -0.5926908 -0.5926908 -0.5926908 -0.5926908 -0.5221311 -0.5221311 0.3030023 0.3030023 0.3030023 0.3030023 0.3103127 0.3103127 0.4482896 0.4482896 0.4482896 0.4482896 0.4855398 0.4855398 0.5315425 0.5315425 0.5911765 0.5911765 0.5911765 0.5911765 0.6487248 0.6487248 0.7296924 0.7296924 0.7296924 0.7296924 0.7412702 0.7412702 1.0240599 1.0240599 1.0403820 1.0403820 1.0403820 1.0403820 1.5576642 1.5576642 1.5576642 1.5576642 1.6018718 1.6018718 1.6444478 1.6444478 1.7971910 1.7971910 1.7971910 1.7971910 2.1545772 2.1545772 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.448290 0.506141 1.00000000 :BAN00023: 23 0.475237 0.546408 1.00000000 :BAN00024: 24 0.475237 0.546408 1.00000000 :BAN00025: 25 0.507906 0.564439 1.00000000 :BAN00026: 26 0.507906 0.564439 1.00000000 :BAN00027: 27 0.555910 0.591176 1.00000000 :BAN00028: 28 0.555910 0.591176 1.00000000 :BAN00029: 29 0.576386 0.613969 0.99770066 :BAN00030: 30 0.576386 0.613969 0.99770066 :BAN00031: 31 0.609102 0.658124 0.00229934 :BAN00032: 32 0.609102 0.658124 0.00229934 :BAN00033: 33 0.633092 0.729692 0.00000000 :BAN00034: 34 0.633092 0.729692 0.00000000 :BAN00035: 35 0.653734 0.729692 0.00000000 :BAN00036: 36 0.653734 0.729692 0.00000000 :BAN00037: 37 0.698825 0.769283 0.00000000 Energy to separate low and high energystates: 0.20028 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.11077 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.986730 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0347 5.4111 0.5223 6.0045 0.0000 0.0000 0.0000 0.1098 0.4304 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9614 -3.0039 5.1385 -0.9225 0.0366 -0.5461 0.0171 -0.5193 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0733 0.4187 0.2726 0.4261 0.4857 0.4174 5.9874 0.5590 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.271941 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8443 4.3513 0.0528 0.0164 0.0000 0.0000 0.0000 0.0191 0.0497 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8160 -0.5812 0.0908 -0.7162 0.0213 -0.8552 0.0074 -0.9368 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0283 0.4336 4.2605 0.4220 0.0315 0.4701 0.0090 0.4887 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.582397 :SUM : SUM OF EIGENVALUES = -10.490338155 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9454.070286618 Ry :2S 001: 2S -1793.994825811 Ry :2PP001: 2P* -1731.421964056 Ry :2P 001: 2P -1382.700427813 Ry :3S 001: 3S -458.447475174 Ry :3PP001: 3P* -430.150198194 Ry :3P 001: 3P -348.887701189 Ry :3DD001: 3D* -305.142773104 Ry :3D 001: 3D -289.087657995 Ry :4S 001: 4S -119.156686370 Ry :4PP001: 4P* -106.275354532 Ry :4P 001: 4P -84.632734747 Ry :4DD001: 4D* -64.457469229 Ry :4D 001: 4D -60.541600125 Ry :5S 001: 5S -26.364359437 Ry :5PP001: 5P* -21.209397037 Ry :5P 001: 5P -15.815913631 Ry :4FF001: 4F* -33.980701320 Ry :4F 001: 4F -32.923319828 Ry :5DD001: 5D* -8.312286823 Ry :5D 001: 5D -7.505724520 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.395719542 Ry ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5668.907371 0.000000 10504263.351756 10509932.259127 :RTO002: 2 15.063907 0.000000 304.052057 319.115964 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0511185 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9847662 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.2719415 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 111.57977 1.00377 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9540381 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.1880088 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4289766 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1673344 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1227305 :DIS : CHARGE DISTANCE ( 0.1673344 for atom 1 spin 1) 0.1375984 :BIG check (qbig,qrms,qtot) 0.558D-01 0.984D-01 0.138D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.88515 DISTAN 0.1988042 :CHARG: CLM CHARGE TOTAL 15.81058 DISTAN 0.0412740 :REDuction and DMIX in Broyd: 0.8594 0.1719 :INFO : Dynamic rescale 0.150D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 1.7090 Expected 0.0339 Next 0.0230 All 1.5131 :INFO : Bounds 0.496D-01 0.200D+00 0.436D+01 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 1.497 RED 1.709 PRED 0.034 NEXT 0.023 :INFO : DMIXM and Projections 0.496D-01 0.230D-01 :DIRP : |BROYD|= 0.252D-01 |PRATT|= 0.793D-01 ANGLE= 172.5 DEGREES :DIRB : |BROYD|= 0.389D-01 |PRATT|= 0.124D+00 ANGLE= 142.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9470201 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.1924095 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4302852 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63040.138872 ------- CmO2.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.17408E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74429E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6155014E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6155014E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7391481E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7391481E-02 :DEN : DENSITY INTEGRALS = -23152.076029 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.70268 -2.70268 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.38001 -2.70268 -0.67734 v5,v5c,v5x -3.38001 -2.70268 -0.67734 :VZERY:v0,v0c,v0x -0.81981 0.00000 -0.81981 v5,v5c,v5x -0.81981 0.00000 -0.81981 :VZERX:v0,v0c,v0x -0.81981 0.00000 -0.81981 v5,v5c,v5x -0.81981 0.00000 -0.81981 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -3.0795 E(BOTTOM)= -3.463 E(TOP)= -2.696 LOCAL ORBITAL :E1_0001: E( 1)= -0.7450 E(BOTTOM)= -1.634 E(TOP)= 0.144 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5375 E(BOTTOM)= 0.255 E(TOP)= 0.820 APW+lo :E2_0001: E( 2)= 0.3650 E(BOTTOM)= 0.365 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6210 E(BOTTOM)= -1.166 E(TOP)= -0.076 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0258377 -0.7925306 -0.7925306 -0.7925306 -0.6571276 :EIG00006: -0.5235266 0.3044093 0.3044093 0.3044093 0.4694925 :EIG00011: 0.4694925 0.4694925 0.5821061 0.5821061 0.5821061 :EIG00016: 0.6151616 0.7268594 0.7268594 0.7268594 1.0225442 :EIG00021: 1.0418116 1.0418116 1.5710827 1.5710827 1.5710827 :EIG00026: 1.7607696 1.7607696 1.7607696 2.1531610 2.5421665 :EIG00031: 2.5421665 2.6327494 2.6327494 2.6327494 2.9986077 :EIG00036: 2.9986077 2.9986077 3.1586072 3.1586072 3.1586072 :EIG00041: 3.3263655 3.6377982 3.6377982 3.7597520 3.7597520 :EIG00046: 3.7597520 3.8268346 3.8304639 3.8304639 3.8835032 :EIG00051: 3.8835032 3.8835032 4.1523554 4.1523554 4.1523554 :EIG00056: 4.2160342 4.2680136 4.2680136 4.2680136 4.3732437 :EIG00061: 4.3732437 4.3732437 4.4469853 4.4469853 4.4469853 :EIG00066: 4.7760838 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.50500000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -3.0258377 -3.0258377 -1.4852151 -1.4852151 -0.6571276 -0.6571276 -0.5928768 -0.5928768 -0.5928768 -0.5928768 -0.5235412 -0.5235412 0.3016747 0.3016747 0.3016747 0.3016747 0.3089735 0.3089735 0.4482333 0.4482333 0.4482333 0.4482333 0.4849757 0.4849757 0.5322500 0.5322500 0.5915717 0.5915717 0.5915717 0.5915717 0.6494103 0.6494103 0.7292853 0.7292853 0.7292853 0.7292853 0.7410480 0.7410480 1.0225442 1.0225442 1.0394743 1.0394743 1.0394743 1.0394743 1.5568109 1.5568109 1.5568109 1.5568109 1.6009921 1.6009921 1.6431323 1.6431323 1.7957747 1.7957747 1.7957747 1.7957747 2.1531610 2.1531610 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.448233 0.506790 1.00000000 :BAN00023: 23 0.474608 0.545056 1.00000000 :BAN00024: 24 0.474608 0.545056 1.00000000 :BAN00025: 25 0.508541 0.564691 1.00000000 :BAN00026: 26 0.508541 0.564691 1.00000000 :BAN00027: 27 0.554696 0.591572 1.00000000 :BAN00028: 28 0.554696 0.591572 1.00000000 :BAN00029: 29 0.576240 0.614546 0.99803127 :BAN00030: 30 0.576240 0.614546 0.99803127 :BAN00031: 31 0.609673 0.658655 0.00196873 :BAN00032: 32 0.609673 0.658655 0.00196873 :BAN00033: 33 0.633626 0.729285 0.00000000 :BAN00034: 34 0.633626 0.729285 0.00000000 :BAN00035: 35 0.654006 0.729285 0.00000000 :BAN00036: 36 0.654006 0.729285 0.00000000 :BAN00037: 37 0.698747 0.768928 0.00000000 Energy to separate low and high energystates: 0.19888 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.11124 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.887425 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0347 5.4204 0.5263 5.8914 0.0000 0.0000 0.0000 0.1115 0.4329 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9613 -3.0035 5.1374 -0.9227 0.0366 -0.5474 0.0171 -0.5207 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0734 0.4199 0.2830 0.4314 0.4898 0.4144 5.8743 0.5826 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.440292 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8444 4.5188 0.0535 0.0165 0.0000 0.0000 0.0000 0.0195 0.0501 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8161 -0.5826 0.0911 -0.7163 0.0214 -0.8553 0.0074 -0.9370 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0283 0.4627 4.4278 0.4210 0.0321 0.4759 0.0091 0.5017 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.855014 :SUM : SUM OF EIGENVALUES = -10.061863118 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9454.069523910 Ry :2S 001: 2S -1793.993965385 Ry :2PP001: 2P* -1731.421129817 Ry :2P 001: 2P -1382.699565810 Ry :3S 001: 3S -458.446408068 Ry :3PP001: 3P* -430.149149466 Ry :3P 001: 3P -348.886613948 Ry :3DD001: 3D* -305.141728800 Ry :3D 001: 3D -289.086601466 Ry :4S 001: 4S -119.155379001 Ry :4PP001: 4P* -106.274051612 Ry :4P 001: 4P -84.631395481 Ry :4DD001: 4D* -64.456138699 Ry :4D 001: 4D -60.540259912 Ry :5S 001: 5S -26.362961831 Ry :5PP001: 5P* -21.208013520 Ry :5P 001: 5P -15.814583825 Ry :4FF001: 4F* -33.979375275 Ry :4F 001: 4F -32.921988962 Ry :5DD001: 5D* -8.311038346 Ry :5D 001: 5D -7.504506448 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.397288394 Ry ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5667.992346 0.000000 10504263.679854 10509931.672201 :RTO002: 2 15.064994 0.000000 304.052478 319.117472 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0863382 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.8854595 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4402922 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 111.85238 1.00132 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9470201 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.1924095 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4302852 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2609799 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0080467 :DIS : CHARGE DISTANCE ( 0.2609799 for atom 1 spin 1) 0.0923578 :BIG check (qbig,qrms,qtot) 0.870D-01 0.107D+00 0.924D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.84725 DISTAN 0.1077663 :CHARG: CLM CHARGE TOTAL 15.81067 DISTAN 0.0516892 :REDuction and DMIX in Broyd: 0.9079 0.1816 :INFO : Dynamic rescale 0.157D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.9649 Expected 0.0230 Next 0.0248 All 1.0076 :INFO : Bounds 0.492D-01 0.200D+00 0.404D+01 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 1.569 RED 0.965 PRED 0.023 NEXT 0.025 :INFO : DMIXM and Projections 0.492D-01 0.248D-01 :DIRP : |BROYD|= 0.114D-01 |PRATT|= 0.447D-01 ANGLE= 172.7 DEGREES :DIRB : |BROYD|= 0.158D-01 |PRATT|= 0.126D+00 ANGLE= 104.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9443227 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.1921440 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4317667 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63039.692841 ------- CmO2.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.17327E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74379E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6157755E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6157755E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7401343E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7401343E-02 :DEN : DENSITY INTEGRALS = -23152.020931 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.70238 -2.70238 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.37959 -2.70238 -0.67720 v5,v5c,v5x -3.37959 -2.70238 -0.67720 :VZERY:v0,v0c,v0x -0.81954 0.00000 -0.81954 v5,v5c,v5x -0.81954 0.00000 -0.81954 :VZERX:v0,v0c,v0x -0.81954 0.00000 -0.81954 v5,v5c,v5x -0.81954 0.00000 -0.81954 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -3.0800 E(BOTTOM)= -3.464 E(TOP)= -2.696 LOCAL ORBITAL :E1_0001: E( 1)= -0.7460 E(BOTTOM)= -1.634 E(TOP)= 0.142 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5375 E(BOTTOM)= 0.255 E(TOP)= 0.820 APW+lo :E2_0001: E( 2)= 0.3650 E(BOTTOM)= 0.365 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6210 E(BOTTOM)= -1.166 E(TOP)= -0.076 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0266329 -0.7932938 -0.7932938 -0.7932938 -0.6571218 :EIG00006: -0.5234261 0.3042564 0.3042564 0.3042564 0.4690393 :EIG00011: 0.4690393 0.4690393 0.5813444 0.5813444 0.5813444 :EIG00016: 0.6144683 0.7265890 0.7265890 0.7265890 1.0220683 :EIG00021: 1.0411509 1.0411509 1.5707346 1.5707346 1.5707346 :EIG00026: 1.7601969 1.7601969 1.7601969 2.1525278 2.5416091 :EIG00031: 2.5416091 2.6323101 2.6323101 2.6323101 2.9981310 :EIG00036: 2.9981310 2.9981310 3.1579764 3.1579764 3.1579764 :EIG00041: 3.3260212 3.6370937 3.6370937 3.7592948 3.7592948 :EIG00046: 3.7592948 3.8262768 3.8301465 3.8301465 3.8829092 :EIG00051: 3.8829092 3.8829092 4.1518383 4.1518383 4.1518383 :EIG00056: 4.2153680 4.2674597 4.2674597 4.2674597 4.3726148 :EIG00061: 4.3726148 4.3726148 4.4462038 4.4462038 4.4462038 :EIG00066: 4.7754854 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.50500000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -3.0266329 -3.0266329 -1.4860056 -1.4860056 -0.6571218 -0.6571218 -0.5936302 -0.5936302 -0.5936302 -0.5936302 -0.5234408 -0.5234408 0.3015180 0.3015180 0.3015180 0.3015180 0.3088264 0.3088264 0.4476888 0.4476888 0.4476888 0.4476888 0.4846232 0.4846232 0.5315085 0.5315085 0.5909131 0.5909131 0.5909131 0.5909131 0.6486968 0.6486968 0.7289978 0.7289978 0.7289978 0.7289978 0.7406816 0.7406816 1.0220683 1.0220683 1.0388145 1.0388145 1.0388145 1.0388145 1.5564592 1.5564592 1.5564592 1.5564592 1.6006499 1.6006499 1.6425382 1.6425382 1.7952066 1.7952066 1.7952067 1.7952067 2.1525278 2.1525278 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.447689 0.506015 1.00000000 :BAN00023: 23 0.474275 0.545052 1.00000000 :BAN00024: 24 0.474275 0.545052 1.00000000 :BAN00025: 25 0.507769 0.564087 1.00000000 :BAN00026: 26 0.507769 0.564087 1.00000000 :BAN00027: 27 0.554627 0.590913 1.00000000 :BAN00028: 28 0.554627 0.590913 1.00000000 :BAN00029: 29 0.575785 0.613766 0.99788759 :BAN00030: 30 0.575785 0.613766 0.99788759 :BAN00031: 31 0.608900 0.657988 0.00211241 :BAN00032: 32 0.608900 0.657988 0.00211241 :BAN00033: 33 0.632906 0.728998 0.00000000 :BAN00034: 34 0.632906 0.728998 0.00000000 :BAN00035: 35 0.653387 0.728998 0.00000000 :BAN00036: 36 0.653387 0.728998 0.00000000 :BAN00037: 37 0.698315 0.768669 0.00000000 Energy to separate low and high energystates: 0.19865 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.11051 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.876022 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0347 5.4172 0.5255 5.8842 0.0000 0.0000 0.0000 0.1111 0.4325 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9613 -3.0043 5.1377 -0.9234 0.0366 -0.5474 0.0171 -0.5206 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0734 0.4140 0.2794 0.4318 0.4889 0.4117 5.8670 0.5803 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.372424 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8442 4.4514 0.0533 0.0165 0.0000 0.0000 0.0000 0.0194 0.0500 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8159 -0.5825 0.0910 -0.7171 0.0213 -0.8561 0.0074 -0.9377 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0283 0.4559 4.3605 0.4220 0.0319 0.4759 0.0091 0.5002 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.695791 :SUM : SUM OF EIGENVALUES = -10.276317377 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9454.069998829 Ry :2S 001: 2S -1793.994457373 Ry :2PP001: 2P* -1731.421617648 Ry :2P 001: 2P -1382.700058075 Ry :3S 001: 3S -458.446930687 Ry :3PP001: 3P* -430.149669244 Ry :3P 001: 3P -348.887139949 Ry :3DD001: 3D* -305.142248215 Ry :3D 001: 3D -289.087122775 Ry :4S 001: 4S -119.155951448 Ry :4PP001: 4P* -106.274623352 Ry :4P 001: 4P -84.631978996 Ry :4DD001: 4D* -64.456720781 Ry :4D 001: 4D -60.540845508 Ry :5S 001: 5S -26.363638893 Ry :5PP001: 5P* -21.208697285 Ry :5P 001: 5P -15.815291929 Ry :4FF001: 4F* -33.979956735 Ry :4F 001: 4F -32.922572114 Ry :5DD001: 5D* -8.311765251 Ry :5D 001: 5D -7.505240124 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.396693840 Ry ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5668.025683 0.000000 10504263.484253 10509931.509936 :RTO002: 2 15.060275 0.000000 304.052481 319.112756 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0742573 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.8740560 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.3724239 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 111.69316 1.00275 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9443227 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.1921440 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4317667 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2686204 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0464807 :DIS : CHARGE DISTANCE ( 0.2686204 for atom 1 spin 1) 0.1205273 :BIG check (qbig,qrms,qtot) 0.895D-01 0.113D+00 0.121D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.83016 DISTAN 0.1645318 :CHARG: CLM CHARGE TOTAL 15.81070 DISTAN 0.0539105 :REDuction and DMIX in Broyd: 0.8858 0.1772 :INFO : Dynamic rescale 0.162D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 1.3074 Expected 0.0248 Next 0.0214 All 1.1192 :INFO : Bounds 0.440D-01 0.200D+00 0.467D+01 0.440D-01 :DIRM : MEMORY 8/8 RESCALE 1.618 RED 1.307 PRED 0.025 NEXT 0.021 :INFO : DMIXM and Projections 0.440D-01 0.214D-01 :DIRP : |BROYD|= 0.886D-01 |PRATT|= 0.629D-01 ANGLE= 6.2 DEGREES :DIRB : |BROYD|= 0.112D+00 |PRATT|= 0.127D+00 ANGLE= 43.4 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9661424 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.1850756 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4243910 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63039.895574 ------- CmO2.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.17822E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74841E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6132552E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6132552E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7382330E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7382330E-02 :DEN : DENSITY INTEGRALS = -23152.116706 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.71082 -2.71082 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.38924 -2.71082 -0.67841 v5,v5c,v5x -3.38924 -2.71082 -0.67841 :VZERY:v0,v0c,v0x -0.82168 0.00000 -0.82168 v5,v5c,v5x -0.82168 0.00000 -0.82168 :VZERX:v0,v0c,v0x -0.82168 0.00000 -0.82168 v5,v5c,v5x -0.82168 0.00000 -0.82168 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -3.0785 E(BOTTOM)= -3.462 E(TOP)= -2.695 LOCAL ORBITAL :E1_0001: E( 1)= -0.7440 E(BOTTOM)= -1.632 E(TOP)= 0.144 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5375 E(BOTTOM)= 0.255 E(TOP)= 0.820 APW+lo :E2_0001: E( 2)= 0.3650 E(BOTTOM)= 0.365 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6190 E(BOTTOM)= -1.162 E(TOP)= -0.076 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0245739 -0.7904996 -0.7904996 -0.7904996 -0.6548025 :EIG00006: -0.5214425 0.3070229 0.3070229 0.3070229 0.4711197 :EIG00011: 0.4711197 0.4711197 0.5828694 0.5828694 0.5828694 :EIG00016: 0.6156711 0.7282192 0.7282192 0.7282192 1.0263117 :EIG00021: 1.0450027 1.0450027 1.5733617 1.5733617 1.5733617 :EIG00026: 1.7645972 1.7645972 1.7645972 2.1571732 2.5454496 :EIG00031: 2.5454496 2.6362929 2.6362929 2.6362929 3.0016650 :EIG00036: 3.0016650 3.0016650 3.1621245 3.1621245 3.1621245 :EIG00041: 3.3293096 3.6416702 3.6416702 3.7630726 3.7630726 :EIG00046: 3.7630726 3.8302487 3.8339217 3.8339217 3.8869850 :EIG00051: 3.8869850 3.8869850 4.1562610 4.1562610 4.1562610 :EIG00056: 4.2199958 4.2718980 4.2718980 4.2718980 4.3770396 :EIG00061: 4.3770396 4.3770396 4.4512999 4.4512999 4.4512999 :EIG00066: 4.7798601 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.50250000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -3.0245739 -3.0245739 -1.4835864 -1.4835864 -0.6548025 -0.6548025 -0.5907220 -0.5907220 -0.5907220 -0.5907220 -0.5214573 -0.5214573 0.3042901 0.3042901 0.3042901 0.3042901 0.3115841 0.3115841 0.4496534 0.4496534 0.4496534 0.4496534 0.4867703 0.4867703 0.5329025 0.5329025 0.5925425 0.5925425 0.5925425 0.5925425 0.6500212 0.6500212 0.7306367 0.7306367 0.7306367 0.7306367 0.7422809 0.7422809 1.0263117 1.0263117 1.0426578 1.0426578 1.0426578 1.0426578 1.5590881 1.5590881 1.5590881 1.5590881 1.6032913 1.6032913 1.6468598 1.6468598 1.7996176 1.7996176 1.7996176 1.7996176 2.1571732 2.1571732 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.449653 0.507607 1.00000000 :BAN00023: 23 0.476468 0.547307 1.00000000 :BAN00024: 24 0.476468 0.547307 1.00000000 :BAN00025: 25 0.509368 0.565761 1.00000000 :BAN00026: 26 0.509368 0.565761 1.00000000 :BAN00027: 27 0.556818 0.592543 1.00000000 :BAN00028: 28 0.556818 0.592543 1.00000000 :BAN00029: 29 0.577576 0.615480 0.99785968 :BAN00030: 30 0.577576 0.615480 0.99785968 :BAN00031: 31 0.610610 0.659404 0.00214032 :BAN00032: 32 0.610610 0.659404 0.00214032 :BAN00033: 33 0.634506 0.730637 0.00000000 :BAN00034: 34 0.634506 0.730637 0.00000000 :BAN00035: 35 0.655065 0.730637 0.00000000 :BAN00036: 36 0.655065 0.730637 0.00000000 :BAN00037: 37 0.699909 0.770131 0.00000000 Energy to separate low and high energystates: 0.20181 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.11223 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.053854 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0350 5.4272 0.5297 6.0471 0.0000 0.0000 0.0000 0.1122 0.4357 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9614 -3.0023 5.1385 -0.9207 0.0365 -0.5453 0.0171 -0.5187 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0736 0.4273 0.2887 0.4223 0.4932 0.4242 6.0300 0.5679 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.487594 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8451 4.5652 0.0536 0.0166 0.0000 0.0000 0.0000 0.0194 0.0502 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8164 -0.5804 0.0909 -0.7142 0.0213 -0.8533 0.0074 -0.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0288 0.4417 4.4743 0.4210 0.0323 0.4726 0.0092 0.4923 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 30.123529 :SUM : SUM OF EIGENVALUES = -9.759612835 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9454.069084465 Ry :2S 001: 2S -1793.993699036 Ry :2PP001: 2P* -1731.420817405 Ry :2P 001: 2P -1382.699302176 Ry :3S 001: 3S -458.446497230 Ry :3PP001: 3P* -430.149207384 Ry :3P 001: 3P -348.886736465 Ry :3DD001: 3D* -305.141779225 Ry :3D 001: 3D -289.086672601 Ry :4S 001: 4S -119.155853319 Ry :4PP001: 4P* -106.274518569 Ry :4P 001: 4P -84.631916711 Ry :4DD001: 4D* -64.456645864 Ry :4D 001: 4D -60.540781311 Ry :5S 001: 5S -26.363512463 Ry :5PP001: 5P* -21.208533812 Ry :5P 001: 5P -15.814989760 Ry :4FF001: 4F* -33.979876523 Ry :4F 001: 4F -32.922497327 Ry :5DD001: 5D* -8.311286942 Ry :5D 001: 5D -7.504696477 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.396498720 Ry ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5670.477193 0.000000 10504263.238040 10509933.715233 :RTO002: 2 15.080572 0.000000 304.052257 319.132829 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0938252 :NTO001: TOTAL CHARGE IN SPHERE 1 = 92.0518920 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4875938 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.12090 0.99892 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9661424 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.1850756 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4243910 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1167559 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0489991 :DIS : CHARGE DISTANCE ( 0.1167559 for atom 1 spin 1) 0.0715847 :BIG check (qbig,qrms,qtot) 0.389D-01 0.554D-01 0.716D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.95726 DISTAN 0.0056147 :CHARG: CLM CHARGE TOTAL 15.81041 DISTAN 0.0254894 :REDuction and DMIX in Broyd: 0.9666 0.1933 :INFO : Dynamic rescale 0.168D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.3352 Expected 0.0214 Next 0.0530 All 0.4071 :INFO : Bounds 0.880D-01 0.200D+00 0.189D+01 0.880D-01 :DIRM : MEMORY 8/8 RESCALE 1.677 RED 0.335 PRED 0.021 NEXT 0.053 :INFO : DMIXM and Projections 0.880D-01 0.530D-01 :DIRP : |BROYD|= 0.155D-01 |PRATT|= 0.445D-02 ANGLE= 48.4 DEGREES :DIRB : |BROYD|= 0.192D-01 |PRATT|= 0.104D+00 ANGLE= 95.3 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9691344 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.1845866 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4231395 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63039.448530 ------- CmO2.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.17901E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74904E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6124574E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6124574E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7375593E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7375593E-02 :DEN : DENSITY INTEGRALS = -23152.218517 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.71193 -2.71193 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.39057 -2.71193 -0.67865 v5,v5c,v5x -3.39057 -2.71193 -0.67865 :VZERY:v0,v0c,v0x -0.82198 0.00000 -0.82198 v5,v5c,v5x -0.82198 0.00000 -0.82198 :VZERX:v0,v0c,v0x -0.82198 0.00000 -0.82198 v5,v5c,v5x -0.82198 0.00000 -0.82198 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -3.0775 E(BOTTOM)= -3.461 E(TOP)= -2.694 LOCAL ORBITAL :E1_0001: E( 1)= -0.7420 E(BOTTOM)= -1.630 E(TOP)= 0.146 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5400 E(BOTTOM)= 0.260 E(TOP)= 0.820 APW+lo :E2_0001: E( 2)= 0.3700 E(BOTTOM)= 0.370 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6190 E(BOTTOM)= -1.162 E(TOP)= -0.076 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0238054 -0.7897603 -0.7897603 -0.7897603 -0.6545729 :EIG00006: -0.5212779 0.3073610 0.3073610 0.3073610 0.4716809 :EIG00011: 0.4716809 0.4716809 0.5836707 0.5836707 0.5836707 :EIG00016: 0.6164084 0.7286542 0.7286542 0.7286542 1.0268993 :EIG00021: 1.0456874 1.0456874 1.5738198 1.5738198 1.5738198 :EIG00026: 1.7652435 1.7652435 1.7652435 2.1578780 2.5460287 :EIG00031: 2.5460287 2.6368355 2.6368355 2.6368355 3.0022144 :EIG00036: 3.0022144 3.0022144 3.1625761 3.1625761 3.1625761 :EIG00041: 3.3296043 3.6423027 3.6423027 3.7635300 3.7635300 :EIG00046: 3.7635300 3.8308939 3.8344000 3.8344000 3.8876264 :EIG00051: 3.8876264 3.8876264 4.1567942 4.1567942 4.1567942 :EIG00056: 4.2207074 4.2725339 4.2725339 4.2725339 4.3775114 :EIG00061: 4.3775114 4.3775114 4.4517171 4.4517171 4.4517171 :EIG00066: 4.7801826 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.50000000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -3.0238054 -3.0238054 -1.4828337 -1.4828337 -0.6545729 -0.6545729 -0.5899937 -0.5899937 -0.5899937 -0.5899937 -0.5212925 -0.5212925 0.3046305 0.3046305 0.3046305 0.3046305 0.3119182 0.3119182 0.4502839 0.4502839 0.4502839 0.4502839 0.4872565 0.4872565 0.5336856 0.5336856 0.5932655 0.5932655 0.5932655 0.5932655 0.6507768 0.6507768 0.7310840 0.7310840 0.7310840 0.7310840 0.7427861 0.7427861 1.0268993 1.0268993 1.0433399 1.0433399 1.0433399 1.0433399 1.5595421 1.5595421 1.5595421 1.5595421 1.6037581 1.6037581 1.6475153 1.6475153 1.8002591 1.8002591 1.8002591 1.8002591 2.1578780 2.1578780 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.450284 0.508411 1.00000000 :BAN00023: 23 0.476941 0.547540 1.00000000 :BAN00024: 24 0.476941 0.547540 1.00000000 :BAN00025: 25 0.510167 0.566441 1.00000000 :BAN00026: 26 0.510167 0.566441 1.00000000 :BAN00027: 27 0.557081 0.593265 1.00000000 :BAN00028: 28 0.557081 0.593265 1.00000000 :BAN00029: 29 0.578138 0.616281 0.99796637 :BAN00030: 30 0.578138 0.616281 0.99796637 :BAN00031: 31 0.611407 0.660125 0.00203363 :BAN00032: 32 0.611407 0.660125 0.00203363 :BAN00033: 33 0.635273 0.731084 0.00000000 :BAN00034: 34 0.635273 0.731084 0.00000000 :BAN00035: 35 0.655756 0.731084 0.00000000 :BAN00036: 36 0.655756 0.731084 0.00000000 :BAN00037: 37 0.700458 0.770558 0.00000000 Energy to separate low and high energystates: 0.20221 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.11300 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.992993 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0344 5.4100 0.5204 6.0141 0.0000 0.0000 0.0000 0.1091 0.4291 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9614 -3.0015 5.1384 -0.9199 0.0365 -0.5451 0.0171 -0.5185 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0731 0.4220 0.2716 0.4312 0.4839 0.4165 5.9971 0.5607 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.268571 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8448 4.3476 0.0528 0.0163 0.0000 0.0000 0.0000 0.0191 0.0496 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8165 -0.5802 0.0910 -0.7135 0.0213 -0.8527 0.0074 -0.9346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0283 0.4357 4.2567 0.4250 0.0314 0.4727 0.0090 0.4911 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.574642 :SUM : SUM OF EIGENVALUES = -10.387017705 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9454.067695785 Ry :2S 001: 2S -1793.992357919 Ry :2PP001: 2P* -1731.419464549 Ry :2P 001: 2P -1382.697961786 Ry :3S 001: 3S -458.445246726 Ry :3PP001: 3P* -430.147948212 Ry :3P 001: 3P -348.885496210 Ry :3DD001: 3D* -305.140518668 Ry :3D 001: 3D -289.085417729 Ry :4S 001: 4S -119.154739749 Ry :4PP001: 4P* -106.273402806 Ry :4P 001: 4P -84.630826983 Ry :4DD001: 4D* -64.455551868 Ry :4D 001: 4D -60.539694753 Ry :5S 001: 5S -26.362574951 Ry :5PP001: 5P* -21.207604688 Ry :5P 001: 5P -15.814091601 Ry :4FF001: 4F* -33.978779739 Ry :4F 001: 4F -32.921404248 Ry :5DD001: 5D* -8.310411893 Ry :5D 001: 5D -7.503829838 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.396651227 Ry ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5668.863893 0.000000 10504262.857660 10509931.721552 :RTO002: 2 15.077101 0.000000 304.052104 319.129205 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0438481 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9910309 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.2685705 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 111.57202 1.00384 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9691344 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.1845866 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4231395 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1578273 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1205405 :DIS : CHARGE DISTANCE ( 0.1578273 for atom 1 spin 1) 0.1329694 :BIG check (qbig,qrms,qtot) 0.526D-01 0.948D-01 0.133D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.97976 DISTAN 0.1932164 :CHARG: CLM CHARGE TOTAL 15.81037 DISTAN 0.0394072 :REDuction and DMIX in Broyd: 0.8665 0.1733 :INFO : Dynamic rescale 0.164D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 24.3577 Expected 0.0530 Next 0.0194 All 2.1132 :INFO : Bounds 0.440D-01 0.200D+00 0.514D+01 0.440D-01 :DIRM : MEMORY 8/8 RESCALE 1.644 RED 24.358 PRED 0.053 NEXT 0.019 :INFO : DMIXM and Projections 0.440D-01 0.194D-01 :DIRP : |BROYD|= 0.815D-01 |PRATT|= 0.750D-01 ANGLE= 5.8 DEGREES :DIRB : |BROYD|= 0.102D+00 |PRATT|= 0.110D+00 ANGLE= 28.6 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9881019 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.1800096 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4159442 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63040.091213 ------- CmO2.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmO2 LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.12440 10.12440 10.12440 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 259.44662 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.18353E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.75293E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6093732E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6093732E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7346439E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7346439E-02 :DEN : DENSITY INTEGRALS = -23152.319434 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.71832 -2.71832 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.39814 -2.71832 -0.67982 v5,v5c,v5x -3.39814 -2.71832 -0.67982 :VZERY:v0,v0c,v0x -0.82385 0.00000 -0.82385 v5,v5c,v5x -0.82385 0.00000 -0.82385 :VZERX:v0,v0c,v0x -0.82385 0.00000 -0.82385 v5,v5c,v5x -0.82385 0.00000 -0.82385 ------- CmO2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -3.0750 E(BOTTOM)= -3.458 E(TOP)= -2.692 LOCAL ORBITAL :E1_0001: E( 1)= -0.7400 E(BOTTOM)= -1.628 E(TOP)= 0.148 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5425 E(BOTTOM)= 0.260 E(TOP)= 0.825 APW+lo :E2_0001: E( 2)= 0.3700 E(BOTTOM)= 0.370 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6170 E(BOTTOM)= -1.160 E(TOP)= -0.074 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 369LOs: 30 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0213934 -0.7868403 -0.7868403 -0.7868403 -0.6530854 :EIG00006: -0.5201612 0.3093992 0.3093992 0.3093992 0.4736178 :EIG00011: 0.4736178 0.4736178 0.5856304 0.5856304 0.5856304 :EIG00016: 0.6180111 0.7300016 0.7300016 0.7300016 1.0304371 :EIG00021: 1.0492407 1.0492407 1.5760346 1.5760346 1.5760346 :EIG00026: 1.7690161 1.7690161 1.7690161 2.1619325 2.5494128 :EIG00031: 2.5494128 2.6401451 2.6401451 2.6401451 3.0052087 :EIG00036: 3.0052087 3.0052087 3.1660127 3.1660127 3.1660127 :EIG00041: 3.3320517 3.6463951 3.6463951 3.7667199 3.7667199 :EIG00046: 3.7667199 3.8343685 3.8373989 3.8373989 3.8912546 :EIG00051: 3.8912546 3.8912546 4.1604104 4.1604104 4.1604104 :EIG00056: 4.2248081 4.2763455 4.2763455 4.2763455 4.3811765 :EIG00061: 4.3811765 4.3811765 4.4558133 4.4558133 4.4558133 :EIG00066: 4.7835859 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmO2.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.50000000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -3.0213934 -3.0213934 -1.4801533 -1.4801533 -0.6530854 -0.6530854 -0.5869983 -0.5869983 -0.5869983 -0.5869983 -0.5201758 -0.5201758 0.3066782 0.3066782 0.3066782 0.3066782 0.3139416 0.3139416 0.4522607 0.4522607 0.4522607 0.4522607 0.4891039 0.4891039 0.5355092 0.5355092 0.5951579 0.5951579 0.5951579 0.5951579 0.6525075 0.6525075 0.7324626 0.7324626 0.7324626 0.7324626 0.7442463 0.7442463 1.0304371 1.0304371 1.0468856 1.0468856 1.0468856 1.0468856 1.5617632 1.5617632 1.5617632 1.5617632 1.6059754 1.6059754 1.6512771 1.6512771 1.8040303 1.8040303 1.8040303 1.8040303 2.1619325 2.1619325 ******************************************************** ------- CmO2.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.452261 0.510428 1.00000000 :BAN00023: 23 0.478799 0.548995 1.00000000 :BAN00024: 24 0.478799 0.548995 1.00000000 :BAN00025: 25 0.512182 0.568286 1.00000000 :BAN00026: 26 0.512182 0.568286 1.00000000 :BAN00027: 27 0.558556 0.595158 1.00000000 :BAN00028: 28 0.558556 0.595158 1.00000000 :BAN00029: 29 0.579857 0.618400 0.99813329 :BAN00030: 30 0.579857 0.618400 0.99813329 :BAN00031: 31 0.613510 0.661858 0.00186768 :BAN00032: 32 0.613510 0.661858 0.00186768 :BAN00033: 33 0.637229 0.732463 0.00000000 :BAN00034: 34 0.637229 0.732463 0.00000000 :BAN00035: 35 0.657631 0.732463 0.00000000 :BAN00036: 36 0.657631 0.732463 0.00000000 :BAN00037: 37 0.702002 0.771762 0.00000000 Energy to separate low and high energystates: 0.20463 :NLDA : NUMBER OF ELECTRONS = 30.000 :FLDA : F E R M I - ENERGY = 1.11505 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY = 0.68139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.882157 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0342 5.4128 0.5177 5.9033 0.0000 0.0000 0.0000 0.1092 0.4263 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9614 -2.9992 5.1385 -0.9171 0.0364 -0.5438 0.0170 -0.5174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0728 0.4213 0.2743 0.4335 0.4814 0.4167 5.8863 0.5813 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.320047 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8446 4.3992 0.0528 0.0163 0.0000 0.0000 0.0000 0.0192 0.0496 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8170 -0.5789 0.0910 -0.7104 0.0213 -0.8495 0.0074 -0.9317 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0276 0.4616 4.3082 0.4261 0.0315 0.4792 0.0090 0.5031 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.570245 :SUM : SUM OF EIGENVALUES = -10.158085976 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmO2.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9454.067056061 Ry :2S 001: 2S -1793.991821053 Ry :2PP001: 2P* -1731.418901351 Ry :2P 001: 2P -1382.697426059 Ry :3S 001: 3S -458.444859027 Ry :3PP001: 3P* -430.147550454 Ry :3P 001: 3P -348.885113611 Ry :3DD001: 3D* -305.140118656 Ry :3D 001: 3D -289.085024171 Ry :4S 001: 4S -119.154346608 Ry :4PP001: 4P* -106.273008519 Ry :4P 001: 4P -84.630415232 Ry :4DD001: 4D* -64.455139874 Ry :4D 001: 4D -60.539277272 Ry :5S 001: 5S -26.361866372 Ry :5PP001: 5P* -21.206853687 Ry :5P 001: 5P -15.813183156 Ry :4FF001: 4F* -33.978377188 Ry :4F 001: 4F -32.920998840 Ry :5DD001: 5D* -8.309331374 Ry :5D 001: 5D -7.502685762 Ry 2.ATOM O 1 CORE STATES :1S 002: 1S -36.397565991 Ry ------- CmO2.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5669.439151 0.000000 10504263.250136 10509932.689286 :RTO002: 2 15.083807 0.000000 304.051873 319.135680 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0473282 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.8801972 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.3200470 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 112.00000 111.56762 1.00388 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9881019 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.1800096 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4159442 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2490180 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0748167 :DIS : CHARGE DISTANCE ( 0.2490180 for atom 1 spin 1) 0.1328838 :BIG check (qbig,qrms,qtot) 0.830D-01 0.110D+00 0.133D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 14.09812 DISTAN 0.1859858 :CHARG: CLM CHARGE TOTAL 15.81011 DISTAN 0.0512834 :REDuction and DMIX in Broyd: 0.8666 0.1733 :INFO : Dynamic rescale 0.167D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 1.1446 Expected 0.0194 Next 0.0180 All 1.1533 :INFO : Bounds 0.382D-01 0.200D+00 0.557D+01 0.382D-01 :DIRM : MEMORY 8/8 RESCALE 1.671 RED 1.145 PRED 0.019 NEXT 0.018 :INFO : DMIXM and Projections 0.382D-01 0.180D-01 :DIRP : |BROYD|= 0.170D-01 |PRATT|= 0.637D-01 ANGLE= 8.5 DEGREES :DIRB : |BROYD|= 0.258D-01 |PRATT|= 0.111D+00 ANGLE= 27.1 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9924482 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.1771434 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4152042 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 112.00000 112.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -63039.923399