------- Ce_gamma.scf0 -------- --------- :ITE020: 20. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25068E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1909183E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1909183E-03 :DEN : DENSITY INTEGRALS = -6785.425312 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.41671 -2.41671 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.33745 -2.41671 -0.92074 v5,v5c,v5x -3.33745 -2.41671 -0.92074 :VZERY:v0,v0c,v0x -0.70602 0.00000 -0.70602 v5,v5c,v5x -0.70602 0.00000 -0.70602 :VZERX:v0,v0c,v0x -0.70602 0.00000 -0.70602 v5,v5c,v5x -0.70602 0.00000 -0.70602 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9600 E(BOTTOM)= -2.380 E(TOP)= -1.540 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.6150 E(BOTTOM)= -1.300 E(TOP)= 0.070 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6350 E(BOTTOM)= 0.480 E(TOP)= 0.790 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.240 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.9286637 -0.6039632 -0.6039632 -0.6039632 0.3861951 :EIG00006: 0.6295020 0.6527850 0.6527850 0.6527850 0.6947146 :EIG00011: 0.6947146 0.6947146 0.7462910 0.7462910 0.7462910 :EIG00016: 0.9301772 0.9301772 1.3393307 1.5776076 1.5776076 :EIG00021: 1.5776076 1.6672488 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.9286637 -1.9286637 -0.7348377 -0.7348377 -0.5387591 -0.5387591 -0.5387591 -0.5387591 0.3861951 0.3861951 0.6273425 0.6273425 0.6450239 0.6450239 0.6450239 0.6450239 0.6628192 0.6628192 0.6931193 0.6931193 0.6992728 0.6992728 0.6992728 0.6992728 0.7427591 0.7427591 0.7427591 0.7427591 0.7525176 0.7525176 0.9305959 0.9305959 0.9305959 0.9305959 1.3393875 1.3393875 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.788157 -0.734838 1.00000000 :BAN00005: 5 -0.621409 -0.538759 1.00000000 :BAN00006: 6 -0.621409 -0.538759 1.00000000 :BAN00007: 7 -0.593685 -0.538759 1.00000000 :BAN00008: 8 -0.593685 -0.538759 1.00000000 :BAN00009: 9 0.386195 0.591279 1.00000000 :BAN00010: 10 0.386195 0.591279 1.00000000 :BAN00011: 11 0.525051 0.638670 0.97017322 :BAN00012: 12 0.525051 0.638670 0.97017322 :BAN00013: 13 0.620476 0.646969 0.02982678 :BAN00014: 14 0.620476 0.646969 0.02982678 :BAN00015: 15 0.642359 0.651376 0.00000000 :BAN00016: 16 0.642359 0.651376 0.00000000 :BAN00017: 17 0.648148 0.667645 0.00000000 :BAN00018: 18 0.648148 0.667645 0.00000000 :BAN00019: 19 0.662811 0.693119 0.00000000 Energy to separate low and high energystates: 0.33620 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.12599 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.63399 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.052177 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0116 5.2853 0.7276 1.0271 0.0000 0.0000 0.0000 0.2710 0.4870 0.0000 0.0000 0.0000 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: 1.9139 -1.9131 5.2079 -0.6507 0.0020 -0.6555 0.0006 -0.6383 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: 0.0977 0.5232 0.0774 0.5590 0.7256 0.5632 1.0266 0.6375 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -10.811414823 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.261397858 Ry :2S 001: 2S -472.266376124 Ry :2PP001: 2P* -445.804217889 Ry :2P 001: 2P -412.979306775 Ry :3S 001: 3S -100.887316107 Ry :3PP001: 3P* -89.687359047 Ry :3P 001: 3P -83.236723334 Ry :3DD001: 3D* -63.666257252 Ry :3D 001: 3D -62.281237149 Ry :4S 001: 4S -19.584876941 Ry :4PP001: 4P* -15.424879611 Ry :4P 001: 4P -14.038438796 Ry :4DD001: 4D* -7.210470210 Ry :4D 001: 4D -6.967342912 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 574.093557 0.000000 595355.984707 595930.078265 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9478230 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.0514646 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99929 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0354959 :OTO001: TOTAL CHARGE IN SPHERE 1 = 54.9645041 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0981715 :DIS : CHARGE DISTANCE ( 0.0981715 for atom 1 spin 1) 0.0981715 :BIG check (qbig,qrms,qtot) 0.327D-01 0.694D-01 0.982D-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 4.65382 DISTAN 0.0015146 :CHARG: CLM CHARGE TOTAL 5.97333 DISTAN 0.0176483 :REDuction and DMIX in Broyd: 0.9217 0.1843 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0333219 :CTO001: TOTAL CHARGE IN SPHERE 1 = 54.9666781 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17736.085840 ------- Ce_gamma.scf0 -------- --------- :ITE021: 21. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25068E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1860167E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1860167E-03 :DEN : DENSITY INTEGRALS = -6785.647597 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.41567 -2.41567 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.33641 -2.41567 -0.92075 v5,v5c,v5x -3.33641 -2.41567 -0.92075 :VZERY:v0,v0c,v0x -0.70590 0.00000 -0.70590 v5,v5c,v5x -0.70590 0.00000 -0.70590 :VZERX:v0,v0c,v0x -0.70590 0.00000 -0.70590 v5,v5c,v5x -0.70590 0.00000 -0.70590 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9550 E(BOTTOM)= -2.380 E(TOP)= -1.530 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.6150 E(BOTTOM)= -1.300 E(TOP)= 0.070 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6400 E(BOTTOM)= 0.480 E(TOP)= 0.800 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.240 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.9271855 -0.6027625 -0.6027625 -0.6027625 0.3862831 :EIG00006: 0.6319522 0.6554388 0.6554388 0.6554388 0.6974863 :EIG00011: 0.6974863 0.6974863 0.7466568 0.7466568 0.7466568 :EIG00016: 0.9307144 0.9307144 1.3397179 1.5777580 1.5777580 :EIG00021: 1.5777580 1.6670555 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.9271855 -1.9271855 -0.7335750 -0.7335750 -0.5375893 -0.5375893 -0.5375893 -0.5375893 0.3862831 0.3862831 0.6298098 0.6298098 0.6476968 0.6476968 0.6476968 0.6476968 0.6654571 0.6654571 0.6958761 0.6958761 0.7020318 0.7020318 0.7020318 0.7020318 0.7431291 0.7431291 0.7431291 0.7431291 0.7528770 0.7528770 0.9311319 0.9311319 0.9311319 0.9311319 1.3397753 1.3397753 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.786998 -0.733575 1.00000000 :BAN00005: 5 -0.620367 -0.537589 1.00000000 :BAN00006: 6 -0.620367 -0.537589 1.00000000 :BAN00007: 7 -0.592611 -0.537589 1.00000000 :BAN00008: 8 -0.592611 -0.537589 1.00000000 :BAN00009: 9 0.386283 0.592011 1.00000000 :BAN00010: 10 0.386283 0.592011 1.00000000 :BAN00011: 11 0.525263 0.640762 0.96920524 :BAN00012: 12 0.525263 0.640762 0.96920524 :BAN00013: 13 0.622366 0.649645 0.03079476 :BAN00014: 14 0.622366 0.649645 0.03079476 :BAN00015: 15 0.645002 0.653723 0.00000000 :BAN00016: 16 0.645002 0.653723 0.00000000 :BAN00017: 17 0.650617 0.670232 0.00000000 :BAN00018: 18 0.650617 0.670232 0.00000000 :BAN00019: 19 0.665161 0.695876 0.00000000 Energy to separate low and high energystates: 0.33628 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.12795 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.63475 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.038722 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0116 5.2849 0.7333 1.0084 0.0000 0.0000 0.0000 0.2735 0.4906 0.0000 0.0000 0.0000 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: 1.9137 -1.9116 5.2068 -0.6496 0.0020 -0.6544 0.0006 -0.6372 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: 0.0978 0.5228 0.0781 0.5597 0.7313 0.5642 1.0078 0.6396 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -10.786292797 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.256256911 Ry :2S 001: 2S -472.261225655 Ry :2PP001: 2P* -445.799069083 Ry :2P 001: 2P -412.974157471 Ry :3S 001: 3S -100.882285402 Ry :3PP001: 3P* -89.682317953 Ry :3P 001: 3P -83.231701674 Ry :3DD001: 3D* -63.661199570 Ry :3D 001: 3D -62.276184354 Ry :4S 001: 4S -19.580892125 Ry :4PP001: 4P* -15.420964598 Ry :4P 001: 4P -14.034619908 Ry :4DD001: 4D* -7.206841828 Ry :4D 001: 4D -6.963747470 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 573.930302 0.000000 595355.785301 595929.715603 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9612772 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.0380091 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99929 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0333219 :OTO001: TOTAL CHARGE IN SPHERE 1 = 54.9666781 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0799629 :DIS : CHARGE DISTANCE ( 0.0799629 for atom 1 spin 1) 0.0799629 :BIG check (qbig,qrms,qtot) 0.267D-01 0.565D-01 0.800D-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 4.65441 DISTAN 0.0014603 :CHARG: CLM CHARGE TOTAL 5.97333 DISTAN 0.0153619 :REDuction and DMIX in Broyd: 0.9522 0.1904 :INFO : Dynamic rescale 0.674D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9185 Expected 1.0000 Next 0.5837 All 0.8724 :INFO : Bounds 0.287D-01 0.200D+00 0.171D+00 0.287D-01 :DIRM : MEMORY 1/8 RESCALE 6.736 RED 0.919 PRED 1.000 NEXT 0.584 :INFO : DMIXM and Projections 0.287D-01 0.584D+00 :DIRP : |BROYD|= 0.216D-01 |PRATT|= 0.429D-02 ANGLE= 0.4 DEGREES :DIRB : |BROYD|= 0.138D+00 |PRATT|= 0.278D-01 ANGLE= 0.7 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0232502 :CTO001: TOTAL CHARGE IN SPHERE 1 = 54.9767498 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17736.073586 ------- Ce_gamma.scf0 -------- --------- :ITE022: 22. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25072E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1594153E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1594153E-03 :DEN : DENSITY INTEGRALS = -6786.665833 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.41087 -2.41087 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.33177 -2.41087 -0.92090 v5,v5c,v5x -3.33177 -2.41087 -0.92090 :VZERY:v0,v0c,v0x -0.70538 0.00000 -0.70538 v5,v5c,v5x -0.70538 0.00000 -0.70538 :VZERX:v0,v0c,v0x -0.70538 0.00000 -0.70538 v5,v5c,v5x -0.70538 0.00000 -0.70538 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9500 E(BOTTOM)= -2.370 E(TOP)= -1.530 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.6050 E(BOTTOM)= -1.290 E(TOP)= 0.080 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6500 E(BOTTOM)= 0.490 E(TOP)= 0.810 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.250 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.9203641 -0.5972151 -0.5972151 -0.5972151 0.3867179 :EIG00006: 0.6432239 0.6676681 0.6676681 0.6676681 0.7101738 :EIG00011: 0.7101738 0.7101738 0.7483496 0.7483496 0.7483496 :EIG00016: 0.9332109 0.9332109 1.3419344 1.5789499 1.5789499 :EIG00021: 1.5789499 1.6662213 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.9203641 -1.9203641 -0.7277435 -0.7277435 -0.5321841 -0.5321841 -0.5321841 -0.5321841 0.3867179 0.3867179 0.6411572 0.6411572 0.6600112 0.6600112 0.6600112 0.6600112 0.6776111 0.6776111 0.7084994 0.7084994 0.7146638 0.7146638 0.7146638 0.7146638 0.7448419 0.7448419 0.7448419 0.7448419 0.7545405 0.7545405 0.9336231 0.9336231 0.9336231 0.9336231 1.3419941 1.3419941 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.781649 -0.727743 1.00000000 :BAN00005: 5 -0.615554 -0.532184 1.00000000 :BAN00006: 6 -0.615554 -0.532184 1.00000000 :BAN00007: 7 -0.587648 -0.532184 1.00000000 :BAN00008: 8 -0.587648 -0.532184 1.00000000 :BAN00009: 9 0.386718 0.595060 1.00000000 :BAN00010: 10 0.386718 0.595060 1.00000000 :BAN00011: 11 0.526260 0.645916 0.96157963 :BAN00012: 12 0.526260 0.645916 0.96157963 :BAN00013: 13 0.630747 0.661906 0.03842037 :BAN00014: 14 0.630747 0.661906 0.03842037 :BAN00015: 15 0.655060 0.664508 0.00000000 :BAN00016: 16 0.655060 0.664508 0.00000000 :BAN00017: 17 0.662127 0.682046 0.00000000 :BAN00018: 18 0.662127 0.682046 0.00000000 :BAN00019: 19 0.675775 0.708499 0.00000000 Energy to separate low and high energystates: 0.33672 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.13676 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.63626 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.023872 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0113 5.2812 0.7339 0.9969 0.0000 0.0000 0.0000 0.2736 0.4915 0.0000 0.0000 0.0000 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: 1.9132 -1.9046 5.2018 -0.6444 0.0021 -0.6492 0.0006 -0.6323 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: 0.0981 0.5271 0.0794 0.5632 0.7319 0.5650 0.9963 0.6505 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -10.661593816 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.232917545 Ry :2S 001: 2S -472.237766306 Ry :2PP001: 2P* -445.775633243 Ry :2P 001: 2P -412.950713504 Ry :3S 001: 3S -100.859249825 Ry :3PP001: 3P* -89.659240968 Ry :3P 001: 3P -83.208707822 Ry :3DD001: 3D* -63.638056723 Ry :3D 001: 3D -62.253061712 Ry :4S 001: 4S -19.562573584 Ry :4PP001: 4P* -15.402966564 Ry :4P 001: 4P -14.017061559 Ry :4DD001: 4D* -7.190157726 Ry :4D 001: 4D -6.947214006 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 573.103100 0.000000 595354.896867 595927.999968 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9761274 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.0231523 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99928 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0232502 :OTO001: TOTAL CHARGE IN SPHERE 1 = 54.9767498 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0532044 :DIS : CHARGE DISTANCE ( 0.0532044 for atom 1 spin 1) 0.0532044 :BIG check (qbig,qrms,qtot) 0.177D-01 0.376D-01 0.532D-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 4.65789 DISTAN 0.0012910 :CHARG: CLM CHARGE TOTAL 5.97323 DISTAN 0.0115202 :REDuction and DMIX in Broyd: 0.9991 0.1998 :INFO : Dynamic rescale 0.648D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.8197 Expected 0.5837 Next 0.5649 All 0.7531 :INFO : Bounds 0.381D-01 0.200D+00 0.177D+00 0.381D-01 :DIRM : MEMORY 2/8 RESCALE 6.482 RED 0.820 PRED 0.584 NEXT 0.565 :INFO : DMIXM and Projections 0.381D-01 0.565D+00 :DIRP : |BROYD|= 0.701D-01 |PRATT|= 0.485D-02 ANGLE= 3.9 DEGREES :DIRB : |BROYD|= 0.446D+00 |PRATT|= 0.278D-01 ANGLE= 6.8 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9918760 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.0081240 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17736.008567 ------- Ce_gamma.scf0 -------- --------- :ITE023: 23. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25092E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8541520E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8541520E-04 :DEN : DENSITY INTEGRALS = -6789.792034 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.39612 -2.39612 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.31762 -2.39612 -0.92150 v5,v5c,v5x -3.31762 -2.39612 -0.92150 :VZERY:v0,v0c,v0x -0.70375 0.00000 -0.70375 v5,v5c,v5x -0.70375 0.00000 -0.70375 :VZERX:v0,v0c,v0x -0.70375 0.00000 -0.70375 v5,v5c,v5x -0.70375 0.00000 -0.70375 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9250 E(BOTTOM)= -2.350 E(TOP)= -1.500 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.5850 E(BOTTOM)= -1.280 E(TOP)= 0.110 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6850 E(BOTTOM)= 0.520 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.8991804 -0.5799815 -0.5799815 -0.5799815 0.3881566 :EIG00006: 0.6776366 0.7052951 0.7052951 0.7052951 0.7493233 :EIG00011: 0.7493233 0.7493233 0.7535927 0.7535927 0.7535927 :EIG00016: 0.9409574 0.9409574 1.3493675 1.5828627 1.5828627 :EIG00021: 1.5828627 1.6637509 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.8991804 -1.8991804 -0.7096280 -0.7096280 -0.5153916 -0.5153916 -0.5153916 -0.5153916 0.3881566 0.3881566 0.6757970 0.6757970 0.6979071 0.6979071 0.6979071 0.6979071 0.7149969 0.7149969 0.7474564 0.7474564 0.7501460 0.7501460 0.7501460 0.7501460 0.7536401 0.7536401 0.7536401 0.7536401 0.7596935 0.7596935 0.9413537 0.9413537 0.9413537 0.9413537 1.3494351 1.3494351 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.765064 -0.709628 1.00000000 :BAN00005: 5 -0.600619 -0.515392 1.00000000 :BAN00006: 6 -0.600619 -0.515392 1.00000000 :BAN00007: 7 -0.572253 -0.515392 1.00000000 :BAN00008: 8 -0.572253 -0.515392 1.00000000 :BAN00009: 9 0.388157 0.602212 1.00000000 :BAN00010: 10 0.388157 0.602212 1.00000000 :BAN00011: 11 0.529375 0.681118 0.93819920 :BAN00012: 12 0.529375 0.681118 0.93819920 :BAN00013: 13 0.650180 0.699553 0.06180080 :BAN00014: 14 0.650180 0.699553 0.06180080 :BAN00015: 15 0.685324 0.701724 0.00000000 :BAN00016: 16 0.685324 0.701724 0.00000000 :BAN00017: 17 0.699293 0.717503 0.00000000 :BAN00018: 18 0.699293 0.717503 0.00000000 :BAN00019: 19 0.707677 0.747456 0.00000000 Energy to separate low and high energystates: 0.33816 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.16006 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.64117 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.990722 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0095 5.2682 0.7244 0.9881 0.0000 0.0000 0.0000 0.2707 0.4851 0.0000 0.0000 0.0000 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: 1.9116 -1.8829 5.1862 -0.6283 0.0022 -0.6330 0.0006 -0.6170 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: 0.0979 0.5278 0.0820 0.5693 0.7222 0.5731 0.9875 0.6808 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -10.287918633 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.162521402 Ry :2S 001: 2S -472.166583399 Ry :2PP001: 2P* -445.704613474 Ry :2P 001: 2P -412.879635529 Ry :3S 001: 3S -100.788605238 Ry :3PP001: 3P* -89.588507252 Ry :3P 001: 3P -83.138200393 Ry :3DD001: 3D* -63.567185760 Ry :3D 001: 3D -62.182239129 Ry :4S 001: 4S -19.505878443 Ry :4PP001: 4P* -15.347259207 Ry :4P 001: 4P -13.962697539 Ry :4DD001: 4D* -7.138493290 Ry :4D 001: 4D -6.896011674 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 570.128105 0.000000 595352.325916 595922.454021 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0092777 :NTO001: TOTAL CHARGE IN SPHERE 1 = 54.9899813 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99926 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9918760 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.0081240 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0329509 :DIS : CHARGE DISTANCE ( 0.0329509 for atom 1 spin 1) 0.0329509 :BIG check (qbig,qrms,qtot) 0.110D-01 0.233D-01 0.330D-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 4.67016 DISTAN 0.0007337 :CHARG: CLM CHARGE TOTAL 5.97283 DISTAN 0.0065864 :REDuction and DMIX in Broyd: 1.0362 0.2000 :INFO : Dynamic rescale 0.637D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.5700 Expected 0.5649 Next 0.8324 All 0.5716 :INFO : Bounds 0.666D-01 0.200D+00 0.120D+00 0.666D-01 :DIRM : MEMORY 3/8 RESCALE 6.371 RED 0.570 PRED 0.565 NEXT 0.832 :INFO : DMIXM and Projections 0.666D-01 0.832D+00 :DIRP : |BROYD|= 0.113D-01 |PRATT|= 0.474D-02 ANGLE= 14.2 DEGREES :DIRB : |BROYD|= 0.567D-01 |PRATT|= 0.278D-01 ANGLE= 39.1 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9909715 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.0090285 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17735.822244 ------- Ce_gamma.scf0 -------- --------- :ITE024: 24. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25107E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7659137E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7659137E-04 :DEN : DENSITY INTEGRALS = -6789.775021 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.39599 -2.39599 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.31781 -2.39599 -0.92182 v5,v5c,v5x -3.31781 -2.39599 -0.92182 :VZERY:v0,v0c,v0x -0.70374 0.00000 -0.70374 v5,v5c,v5x -0.70374 0.00000 -0.70374 :VZERX:v0,v0c,v0x -0.70374 0.00000 -0.70374 v5,v5c,v5x -0.70374 0.00000 -0.70374 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9250 E(BOTTOM)= -2.350 E(TOP)= -1.500 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.5850 E(BOTTOM)= -1.280 E(TOP)= 0.110 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6850 E(BOTTOM)= 0.520 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.8985990 -0.5794963 -0.5794963 -0.5794963 0.3882894 :EIG00006: 0.6784949 0.7062068 0.7062068 0.7062068 0.7500261 :EIG00011: 0.7500261 0.7500261 0.7537638 0.7537638 0.7537638 :EIG00016: 0.9412128 0.9412128 1.3496642 1.5830799 1.5830799 :EIG00021: 1.5830799 1.6638480 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.8985990 -1.8985990 -0.7091213 -0.7091213 -0.5149172 -0.5149172 -0.5149172 -0.5149172 0.3882894 0.3882894 0.6766526 0.6766526 0.6988119 0.6988119 0.6988119 0.6988119 0.7159052 0.7159052 0.7481621 0.7481621 0.7503187 0.7503187 0.7503187 0.7503187 0.7543513 0.7543513 0.7543513 0.7543513 0.7598623 0.7598623 0.9416087 0.9416087 0.9416087 0.9416087 1.3497320 1.3497320 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.764594 -0.709121 1.00000000 :BAN00005: 5 -0.600190 -0.514917 1.00000000 :BAN00006: 6 -0.600190 -0.514917 1.00000000 :BAN00007: 7 -0.571812 -0.514917 1.00000000 :BAN00008: 8 -0.571812 -0.514917 1.00000000 :BAN00009: 9 0.388289 0.602425 1.00000000 :BAN00010: 10 0.388289 0.602425 1.00000000 :BAN00011: 11 0.529525 0.681966 0.93768295 :BAN00012: 12 0.529525 0.681966 0.93768295 :BAN00013: 13 0.650589 0.700284 0.06231705 :BAN00014: 14 0.650589 0.700284 0.06231705 :BAN00015: 15 0.685876 0.702497 0.00000000 :BAN00016: 16 0.685876 0.702497 0.00000000 :BAN00017: 17 0.699969 0.718349 0.00000000 :BAN00018: 18 0.699969 0.718349 0.00000000 :BAN00019: 19 0.708290 0.748162 0.00000000 Energy to separate low and high energystates: 0.33829 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.16057 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.64148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.985083 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0100 5.2683 0.7256 0.9806 0.0000 0.0000 0.0000 0.2717 0.4855 0.0000 0.0000 0.0000 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: 1.9116 -1.8823 5.1858 -0.6279 0.0022 -0.6326 0.0006 -0.6165 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: 0.0984 0.5283 0.0824 0.5685 0.7234 0.5729 0.9800 0.6814 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -10.278723722 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.165941057 Ry :2S 001: 2S -472.168973579 Ry :2PP001: 2P* -445.707228063 Ry :2P 001: 2P -412.882168077 Ry :3S 001: 3S -100.789096061 Ry :3PP001: 3P* -89.589092987 Ry :3P 001: 3P -83.138692593 Ry :3DD001: 3D* -63.567934230 Ry :3D 001: 3D -62.182953403 Ry :4S 001: 4S -19.504996257 Ry :4PP001: 4P* -15.346379748 Ry :4P 001: 4P -13.961796237 Ry :4DD001: 4D* -7.137600956 Ry :4D 001: 4D -6.895114840 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 570.272228 0.000000 595352.724116 595922.996344 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0149167 :NTO001: TOTAL CHARGE IN SPHERE 1 = 54.9843421 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99926 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9909715 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.0090285 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0345172 :DIS : CHARGE DISTANCE ( 0.0345172 for atom 1 spin 1) 0.0345172 :BIG check (qbig,qrms,qtot) 0.115D-01 0.244D-01 0.345D-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 4.67301 DISTAN 0.0006409 :CHARG: CLM CHARGE TOTAL 5.97264 DISTAN 0.0063456 :REDuction and DMIX in Broyd: 1.0333 0.2000 :INFO : Dynamic rescale 0.637D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.9196 Expected 0.8324 Next 0.1628 All 0.9610 :INFO : Bounds 0.693D-01 0.200D+00 0.614D+00 0.693D-01 :DIRM : MEMORY 4/8 RESCALE 6.372 RED 0.920 PRED 0.832 NEXT 0.163 :INFO : DMIXM and Projections 0.693D-01 0.163D+00 :DIRP : |BROYD|= 0.448D-01 |PRATT|= 0.431D-02 ANGLE= 10.2 DEGREES :DIRB : |BROYD|= 0.238D+00 |PRATT|= 0.278D-01 ANGLE= 27.0 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9962873 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.0037127 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17735.818338 ------- Ce_gamma.scf0 -------- --------- :ITE025: 25. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25181E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4986655E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4986655E-04 :DEN : DENSITY INTEGRALS = -6788.707545 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.39997 -2.39997 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.32352 -2.39997 -0.92355 v5,v5c,v5x -3.32352 -2.39997 -0.92355 :VZERY:v0,v0c,v0x -0.70421 0.00000 -0.70421 v5,v5c,v5x -0.70421 0.00000 -0.70421 :VZERX:v0,v0c,v0x -0.70421 0.00000 -0.70421 v5,v5c,v5x -0.70421 0.00000 -0.70421 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9250 E(BOTTOM)= -2.350 E(TOP)= -1.500 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.5900 E(BOTTOM)= -1.280 E(TOP)= 0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6850 E(BOTTOM)= 0.520 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.9021647 -0.5823285 -0.5823285 -0.5823285 0.3885760 :EIG00006: 0.6724506 0.6993738 0.6993738 0.6993738 0.7414364 :EIG00011: 0.7414364 0.7414364 0.7530375 0.7530375 0.7530375 :EIG00016: 0.9401663 0.9401663 1.3485549 1.5826432 1.5826432 :EIG00021: 1.5826432 1.6652301 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.9021647 -1.9021647 -0.7121172 -0.7121172 -0.5176670 -0.5176670 -0.5176670 -0.5176670 0.3885760 0.3885760 0.6705167 0.6705167 0.6918448 0.6918448 0.6918448 0.6918448 0.7091327 0.7091327 0.7396528 0.7396528 0.7458724 0.7458724 0.7458724 0.7458724 0.7495818 0.7495818 0.7495818 0.7495818 0.7591520 0.7591520 0.9405647 0.9405647 0.9405647 0.9405647 1.3486211 1.3486211 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.767298 -0.712117 1.00000000 :BAN00005: 5 -0.602587 -0.517667 1.00000000 :BAN00006: 6 -0.602587 -0.517667 1.00000000 :BAN00007: 7 -0.574295 -0.517667 1.00000000 :BAN00008: 8 -0.574295 -0.517667 1.00000000 :BAN00009: 9 0.388576 0.601663 1.00000000 :BAN00010: 10 0.388576 0.601663 1.00000000 :BAN00011: 11 0.529368 0.675694 0.94066690 :BAN00012: 12 0.529368 0.675694 0.94066690 :BAN00013: 13 0.648229 0.692388 0.05933310 :BAN00014: 14 0.648229 0.692388 0.05933310 :BAN00015: 15 0.679627 0.694819 0.00000000 :BAN00016: 16 0.679627 0.694819 0.00000000 :BAN00017: 17 0.692380 0.711583 0.00000000 :BAN00018: 18 0.692380 0.711583 0.00000000 :BAN00019: 19 0.701493 0.739653 0.00000000 Energy to separate low and high energystates: 0.33858 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.15701 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.64118 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.994960 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0099 5.2706 0.7275 0.9863 0.0000 0.0000 0.0000 0.2720 0.4872 0.0000 0.0000 0.0000 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: 1.9119 -1.8860 5.1889 -0.6305 0.0021 -0.6352 0.0006 -0.6190 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: 0.0980 0.5292 0.0817 0.5662 0.7254 0.5722 0.9857 0.6756 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -10.338373258 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.205977204 Ry :2S 001: 2S -472.203838148 Ry :2PP001: 2P* -445.743223349 Ry :2P 001: 2P -412.917749567 Ry :3S 001: 3S -100.813774075 Ry :3PP001: 3P* -89.614299693 Ry :3P 001: 3P -83.163329119 Ry :3DD001: 3D* -63.594043497 Ry :3D 001: 3D -62.208867091 Ry :4S 001: 4S -19.518063979 Ry :4PP001: 4P* -15.359154811 Ry :4P 001: 4P -13.974037896 Ry :4DD001: 4D* -7.149049479 Ry :4D 001: 4D -6.906395436 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 570.685081 0.000000 595355.623602 595926.308683 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0050393 :NTO001: TOTAL CHARGE IN SPHERE 1 = 54.9942247 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99926 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9962873 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.0037127 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0122441 :DIS : CHARGE DISTANCE ( 0.0122441 for atom 1 spin 1) 0.0122441 :BIG check (qbig,qrms,qtot) 0.408D-02 0.866D-02 0.122D-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 4.68556 DISTAN 0.0001790 :CHARG: CLM CHARGE TOTAL 5.97166 DISTAN 0.0018052 :REDuction and DMIX in Broyd: 1.0758 0.2000 :INFO : Dynamic rescale 0.638D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.2819 Expected 0.1628 Next 0.3340 All 0.2844 :INFO : Bounds 0.139D+00 0.200D+00 0.299D+00 0.139D+00 :DIRM : MEMORY 5/8 RESCALE 6.382 RED 0.282 PRED 0.163 NEXT 0.334 :INFO : DMIXM and Projections 0.139D+00 0.334D+00 :DIRP : |BROYD|= 0.792D-02 |PRATT|= 0.241D-02 ANGLE= 29.3 DEGREES :DIRB : |BROYD|= 0.357D-01 |PRATT|= 0.158D-01 ANGLE= 92.2 DEGREES MSEC1 MIXING SCHEME WITH 0.139 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9948438 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.0051562 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17735.846994 ------- Ce_gamma.scf0 -------- --------- :ITE026: 26. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25191E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4608900E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4608900E-04 :DEN : DENSITY INTEGRALS = -6788.847844 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.39954 -2.39954 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.32323 -2.39954 -0.92370 v5,v5c,v5x -3.32323 -2.39954 -0.92370 :VZERY:v0,v0c,v0x -0.70416 0.00000 -0.70416 v5,v5c,v5x -0.70416 0.00000 -0.70416 :VZERX:v0,v0c,v0x -0.70416 0.00000 -0.70416 v5,v5c,v5x -0.70416 0.00000 -0.70416 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9250 E(BOTTOM)= -2.350 E(TOP)= -1.500 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.5900 E(BOTTOM)= -1.280 E(TOP)= 0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6850 E(BOTTOM)= 0.520 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.9011548 -0.5815014 -0.5815014 -0.5815014 0.3887089 :EIG00006: 0.6741025 0.7011665 0.7011665 0.7011665 0.7432066 :EIG00011: 0.7432066 0.7432066 0.7533106 0.7533106 0.7533106 :EIG00016: 0.9405600 0.9405600 1.3490398 1.5829563 1.5829563 :EIG00021: 1.5829563 1.6652066 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.9011548 -1.9011548 -0.7112495 -0.7112495 -0.5168602 -0.5168602 -0.5168602 -0.5168602 0.3887089 0.3887089 0.6721763 0.6721763 0.6936457 0.6936457 0.6936457 0.6936457 0.7109141 0.7109141 0.7414170 0.7414170 0.7476388 0.7476388 0.7476388 0.7476388 0.7498577 0.7498577 0.7498577 0.7498577 0.7594211 0.7594211 0.9409576 0.9409576 0.9409576 0.9409576 1.3491063 1.3491063 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.766501 -0.711249 1.00000000 :BAN00005: 5 -0.601865 -0.516860 1.00000000 :BAN00006: 6 -0.601865 -0.516860 1.00000000 :BAN00007: 7 -0.573552 -0.516860 1.00000000 :BAN00008: 8 -0.573552 -0.516860 1.00000000 :BAN00009: 9 0.388709 0.602005 1.00000000 :BAN00010: 10 0.388709 0.602005 1.00000000 :BAN00011: 11 0.529561 0.677365 0.93976723 :BAN00012: 12 0.529561 0.677365 0.93976723 :BAN00013: 13 0.648989 0.694102 0.06023277 :BAN00014: 14 0.648989 0.694102 0.06023277 :BAN00015: 15 0.680963 0.696552 0.00000000 :BAN00016: 16 0.680963 0.696552 0.00000000 :BAN00017: 17 0.694099 0.713309 0.00000000 :BAN00018: 18 0.694099 0.713309 0.00000000 :BAN00019: 19 0.702956 0.741417 0.00000000 Energy to separate low and high energystates: 0.33871 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.15804 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.64144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.992558 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0099 5.2700 0.7276 0.9845 0.0000 0.0000 0.0000 0.2721 0.4871 0.0000 0.0000 0.0000 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: 1.9118 -1.8849 5.1882 -0.6297 0.0021 -0.6344 0.0006 -0.6182 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: 0.0981 0.5281 0.0818 0.5674 0.7255 0.5730 0.9839 0.6770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -10.320747317 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.202958522 Ry :2S 001: 2S -472.200761383 Ry :2PP001: 2P* -445.740158077 Ry :2P 001: 2P -412.914679981 Ry :3S 001: 3S -100.810648917 Ry :3PP001: 3P* -89.611174917 Ry :3P 001: 3P -83.160208680 Ry :3DD001: 3D* -63.590921056 Ry :3D 001: 3D -62.205745131 Ry :4S 001: 4S -19.515436192 Ry :4PP001: 4P* -15.356572550 Ry :4P 001: 4P -13.971514839 Ry :4DD001: 4D* -7.146650865 Ry :4D 001: 4D -6.904017422 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 570.566162 0.000000 595355.524768 595926.090929 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0074419 :NTO001: TOTAL CHARGE IN SPHERE 1 = 54.9918211 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99926 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9948438 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.0051562 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0161935 :DIS : CHARGE DISTANCE ( 0.0161935 for atom 1 spin 1) 0.0161935 :BIG check (qbig,qrms,qtot) 0.540D-02 0.115D-01 0.162D-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 4.68747 DISTAN 0.0001344 :CHARG: CLM CHARGE TOTAL 5.97158 DISTAN 0.0022962 :REDuction and DMIX in Broyd: 1.0681 0.2000 :INFO : Dynamic rescale 0.658D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 1.0444 Expected 0.3340 Next 0.0513 All 1.2617 :INFO : Bounds 0.110D+00 0.200D+00 0.195D+01 0.110D+00 :DIRM : MEMORY 6/8 RESCALE 6.582 RED 1.044 PRED 0.334 NEXT 0.051 :INFO : DMIXM and Projections 0.110D+00 0.513D-01 :DIRP : |BROYD|= 0.776D-02 |PRATT|= 0.148D-02 ANGLE= 24.9 DEGREES :DIRB : |BROYD|= 0.427D-01 |PRATT|= 0.158D-01 ANGLE= 29.2 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9978521 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.0021479 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17735.838489 ------- Ce_gamma.scf0 -------- --------- :ITE027: 27. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25214E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4573452E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4573452E-04 :DEN : DENSITY INTEGRALS = -6788.672579 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.40180 -2.40180 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.32563 -2.40180 -0.92383 v5,v5c,v5x -3.32563 -2.40180 -0.92383 :VZERY:v0,v0c,v0x -0.70436 0.00000 -0.70436 v5,v5c,v5x -0.70436 0.00000 -0.70436 :VZERX:v0,v0c,v0x -0.70436 0.00000 -0.70436 v5,v5c,v5x -0.70436 0.00000 -0.70436 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9350 E(BOTTOM)= -2.360 E(TOP)= -1.510 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.5900 E(BOTTOM)= -1.280 E(TOP)= 0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6800 E(BOTTOM)= 0.520 E(TOP)= 0.840 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.9030144 -0.5830012 -0.5830012 -0.5830012 0.3887624 :EIG00006: 0.6713287 0.6980692 0.6980692 0.6980692 0.7397970 :EIG00011: 0.7397970 0.7397970 0.7529303 0.7529303 0.7529303 :EIG00016: 0.9399515 0.9399515 1.3486900 1.5828830 1.5828830 :EIG00021: 1.5828830 1.6656536 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.9030144 -1.9030144 -0.7128308 -0.7128308 -0.5183194 -0.5183194 -0.5183194 -0.5183194 0.3887624 0.3887624 0.6693771 0.6693771 0.6905177 0.6905177 0.6905177 0.6905177 0.7078362 0.7078362 0.7380308 0.7380308 0.7442521 0.7442521 0.7442521 0.7442521 0.7494716 0.7494716 0.7494716 0.7494716 0.7590495 0.7590495 0.9403507 0.9403507 0.9403507 0.9403507 1.3487557 1.3487557 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.767939 -0.712831 1.00000000 :BAN00005: 5 -0.603150 -0.518319 1.00000000 :BAN00006: 6 -0.603150 -0.518319 1.00000000 :BAN00007: 7 -0.574880 -0.518319 1.00000000 :BAN00008: 8 -0.574880 -0.518319 1.00000000 :BAN00009: 9 0.388762 0.601592 1.00000000 :BAN00010: 10 0.388762 0.601592 1.00000000 :BAN00011: 11 0.529422 0.674505 0.94124699 :BAN00012: 12 0.529422 0.674505 0.94124699 :BAN00013: 13 0.647807 0.690877 0.05875301 :BAN00014: 14 0.647807 0.690877 0.05875301 :BAN00015: 15 0.678440 0.693351 0.00000000 :BAN00016: 16 0.678440 0.693351 0.00000000 :BAN00017: 17 0.690917 0.710304 0.00000000 :BAN00018: 18 0.690917 0.710304 0.00000000 :BAN00019: 19 0.700196 0.738031 0.00000000 Energy to separate low and high energystates: 0.33876 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.15633 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.64100 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.995976 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0102 5.2711 0.7278 0.9863 0.0000 0.0000 0.0000 0.2719 0.4875 0.0000 0.0000 0.0000 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: 1.9120 -1.8868 5.1897 -0.6311 0.0021 -0.6358 0.0006 -0.6196 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: 0.0983 0.5303 0.0814 0.5693 0.7257 0.5713 0.9857 0.6744 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -10.353224182 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.203369482 Ry :2S 001: 2S -472.202534933 Ry :2PP001: 2P* -445.741630526 Ry :2P 001: 2P -412.916261508 Ry :3S 001: 3S -100.814674961 Ry :3PP001: 3P* -89.615096013 Ry :3P 001: 3P -83.164219669 Ry :3DD001: 3D* -63.594665558 Ry :3D 001: 3D -62.209525899 Ry :4S 001: 4S -19.519870472 Ry :4PP001: 4P* -15.360946449 Ry :4P 001: 4P -13.975829345 Ry :4DD001: 4D* -7.150796991 Ry :4D 001: 4D -6.908139983 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 570.908018 0.000000 595355.214105 595926.122123 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0040241 :NTO001: TOTAL CHARGE IN SPHERE 1 = 54.9952406 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99926 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9978521 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.0021479 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0081792 :DIS : CHARGE DISTANCE ( 0.0081792 for atom 1 spin 1) 0.0081792 :BIG check (qbig,qrms,qtot) 0.273D-02 0.578D-02 0.818D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.68955 DISTAN 0.0000512 :CHARG: CLM CHARGE TOTAL 5.97155 DISTAN 0.0012021 :REDuction and DMIX in Broyd: 1.0838 0.2000 :INFO : Dynamic rescale 0.682D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.4578 Expected 0.0513 Next 0.0780 All 0.5223 :INFO : Bounds 0.210D+00 0.200D+00 0.128D+01 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 6.821 RED 0.458 PRED 0.051 NEXT 0.078 :INFO : DMIXM and Projections 0.200D+00 0.780D-01 :DIRP : |BROYD|= 0.101D-02 |PRATT|= 0.106D-02 ANGLE= 56.3 DEGREES :DIRB : |BROYD|= 0.395D-02 |PRATT|= 0.151D-01 ANGLE= 82.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9977885 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.0022115 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17735.855136 ------- Ce_gamma.scf0 -------- --------- :ITE028: 28. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25215E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4537131E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4537131E-04 :DEN : DENSITY INTEGRALS = -6788.679144 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.40180 -2.40180 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.32562 -2.40180 -0.92383 v5,v5c,v5x -3.32562 -2.40180 -0.92383 :VZERY:v0,v0c,v0x -0.70436 0.00000 -0.70436 v5,v5c,v5x -0.70436 0.00000 -0.70436 :VZERX:v0,v0c,v0x -0.70436 0.00000 -0.70436 v5,v5c,v5x -0.70436 0.00000 -0.70436 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9300 E(BOTTOM)= -2.350 E(TOP)= -1.510 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.5900 E(BOTTOM)= -1.280 E(TOP)= 0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6800 E(BOTTOM)= 0.520 E(TOP)= 0.840 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.9029771 -0.5829676 -0.5829676 -0.5829676 0.3887648 :EIG00006: 0.6713900 0.6981339 0.6981339 0.6981339 0.7398449 :EIG00011: 0.7398449 0.7398449 0.7529424 0.7529424 0.7529424 :EIG00016: 0.9399708 0.9399708 1.3487116 1.5828915 1.5828915 :EIG00021: 1.5828915 1.6656526 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.9029771 -1.9029771 -0.7127963 -0.7127963 -0.5182863 -0.5182863 -0.5182863 -0.5182863 0.3887648 0.3887648 0.6694381 0.6694381 0.6905819 0.6905819 0.6905819 0.6905819 0.7079005 0.7079005 0.7380791 0.7380791 0.7443008 0.7443008 0.7443008 0.7443008 0.7494838 0.7494838 0.7494838 0.7494838 0.7590614 0.7590614 0.9403699 0.9403699 0.9403699 0.9403699 1.3487773 1.3487773 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.767907 -0.712796 1.00000000 :BAN00005: 5 -0.603120 -0.518286 1.00000000 :BAN00006: 6 -0.603120 -0.518286 1.00000000 :BAN00007: 7 -0.574849 -0.518286 1.00000000 :BAN00008: 8 -0.574849 -0.518286 1.00000000 :BAN00009: 9 0.388765 0.601605 1.00000000 :BAN00010: 10 0.388765 0.601605 1.00000000 :BAN00011: 11 0.529433 0.674565 0.94121001 :BAN00012: 12 0.529433 0.674565 0.94121001 :BAN00013: 13 0.647836 0.690927 0.05878999 :BAN00014: 14 0.647836 0.690927 0.05878999 :BAN00015: 15 0.678477 0.693404 0.00000000 :BAN00016: 16 0.678477 0.693404 0.00000000 :BAN00017: 17 0.690969 0.710364 0.00000000 :BAN00018: 18 0.690969 0.710364 0.00000000 :BAN00019: 19 0.700237 0.738079 0.00000000 Energy to separate low and high energystates: 0.33876 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.15637 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.64098 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.996608 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0102 5.2710 0.7275 0.9874 0.0000 0.0000 0.0000 0.2718 0.4873 0.0000 0.0000 0.0000 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: 1.9120 -1.8868 5.1897 -0.6311 0.0021 -0.6358 0.0006 -0.6195 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: 0.0982 0.5304 0.0814 0.5693 0.7253 0.5711 0.9868 0.6744 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -10.352418858 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.203165987 Ry :2S 001: 2S -472.202343256 Ry :2PP001: 2P* -445.741436199 Ry :2P 001: 2P -412.916068189 Ry :3S 001: 3S -100.814521297 Ry :3PP001: 3P* -89.614940142 Ry :3P 001: 3P -83.164066501 Ry :3DD001: 3D* -63.594505506 Ry :3D 001: 3D -62.209366701 Ry :4S 001: 4S -19.519784721 Ry :4PP001: 4P* -15.360862210 Ry :4P 001: 4P -13.975747931 Ry :4DD001: 4D* -7.150719431 Ry :4D 001: 4D -6.908063284 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 570.899632 0.000000 595355.201602 595926.101235 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0033915 :NTO001: TOTAL CHARGE IN SPHERE 1 = 54.9958732 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99926 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9977885 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.0022115 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0073943 :DIS : CHARGE DISTANCE ( 0.0073943 for atom 1 spin 1) 0.0073943 :BIG check (qbig,qrms,qtot) 0.246D-02 0.523D-02 0.739D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.68978 DISTAN 0.0000436 :CHARG: CLM CHARGE TOTAL 5.97154 DISTAN 0.0010858 :REDuction and DMIX in Broyd: 1.0853 0.2000 :INFO : Dynamic rescale 0.704D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.8776 Expected 0.0780 Next 0.0314 All 0.9030 :INFO : Bounds 0.221D+00 0.200D+00 0.318D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 7.037 RED 0.878 PRED 0.078 NEXT 0.031 :INFO : DMIXM and Projections 0.200D+00 0.314D-01 :DIRP : |BROYD|= 0.253D-02 |PRATT|= 0.934D-03 ANGLE= 52.2 DEGREES :DIRB : |BROYD|= 0.168D-01 |PRATT|= 0.136D-01 ANGLE= 36.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9987526 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.0012474 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17735.854681 ------- Ce_gamma.scf0 -------- --------- :ITE029: 29. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25217E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4494047E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4494047E-04 :DEN : DENSITY INTEGRALS = -6788.591963 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.40235 -2.40235 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.32613 -2.40235 -0.92378 v5,v5c,v5x -3.32613 -2.40235 -0.92378 :VZERY:v0,v0c,v0x -0.70441 0.00000 -0.70441 v5,v5c,v5x -0.70441 0.00000 -0.70441 :VZERX:v0,v0c,v0x -0.70441 0.00000 -0.70441 v5,v5c,v5x -0.70441 0.00000 -0.70441 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9350 E(BOTTOM)= -2.360 E(TOP)= -1.510 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.5900 E(BOTTOM)= -1.280 E(TOP)= 0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6750 E(BOTTOM)= 0.510 E(TOP)= 0.840 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.9036391 -0.5834909 -0.5834909 -0.5834909 0.3887172 :EIG00006: 0.6703405 0.6969699 0.6969699 0.6969699 0.7385403 :EIG00011: 0.7385403 0.7385403 0.7527907 0.7527907 0.7527907 :EIG00016: 0.9397556 0.9397556 1.3486044 1.5828938 1.5828938 :EIG00021: 1.5828938 1.6657479 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.9036391 -1.9036391 -0.7133501 -0.7133501 -0.5187943 -0.5187943 -0.5187943 -0.5187943 0.3887172 0.3887172 0.6683785 0.6683785 0.6894051 0.6894051 0.6894051 0.6894051 0.7067438 0.7067438 0.7367841 0.7367841 0.7430059 0.7430059 0.7430059 0.7430059 0.7493303 0.7493303 0.7493303 0.7493303 0.7589124 0.7589124 0.9401551 0.9401551 0.9401551 0.9401551 1.3486698 1.3486698 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.768412 -0.713350 1.00000000 :BAN00005: 5 -0.603570 -0.518794 1.00000000 :BAN00006: 6 -0.603570 -0.518794 1.00000000 :BAN00007: 7 -0.575314 -0.518794 1.00000000 :BAN00008: 8 -0.575314 -0.518794 1.00000000 :BAN00009: 9 0.388717 0.601410 1.00000000 :BAN00010: 10 0.388717 0.601410 1.00000000 :BAN00011: 11 0.529358 0.673483 0.94173542 :BAN00012: 12 0.529358 0.673483 0.94173542 :BAN00013: 13 0.647363 0.689698 0.05826458 :BAN00014: 14 0.647363 0.689698 0.05826458 :BAN00015: 15 0.677505 0.692188 0.00000000 :BAN00016: 16 0.677505 0.692188 0.00000000 :BAN00017: 17 0.689760 0.709224 0.00000000 :BAN00018: 18 0.689760 0.709224 0.00000000 :BAN00019: 19 0.699179 0.736784 0.00000000 Energy to separate low and high energystates: 0.33872 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.15570 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.64088 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.997229 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0103 5.2715 0.7279 0.9870 0.0000 0.0000 0.0000 0.2720 0.4875 0.0000 0.0000 0.0000 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: 1.9120 -1.8875 5.1902 -0.6315 0.0021 -0.6363 0.0006 -0.6200 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: 0.0983 0.5289 0.0813 0.5681 0.7257 0.5716 0.9865 0.6735 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -10.364011987 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.204718058 Ry :2S 001: 2S -472.204031074 Ry :2PP001: 2P* -445.743094411 Ry :2P 001: 2P -412.917737352 Ry :3S 001: 3S -100.816459041 Ry :3PP001: 3P* -89.616866341 Ry :3P 001: 3P -83.166001644 Ry :3DD001: 3D* -63.596409501 Ry :3D 001: 3D -62.211274522 Ry :4S 001: 4S -19.521580698 Ry :4PP001: 4P* -15.362627912 Ry :4P 001: 4P -13.977477347 Ry :4DD001: 4D* -7.152364530 Ry :4D 001: 4D -6.909695223 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 571.003428 0.000000 595355.220449 595926.223877 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0027707 :NTO001: TOTAL CHARGE IN SPHERE 1 = 54.9964946 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9987526 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.0012474 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052892 :DIS : CHARGE DISTANCE ( 0.0052892 for atom 1 spin 1) 0.0052892 :BIG check (qbig,qrms,qtot) 0.176D-02 0.374D-02 0.529D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.69033 DISTAN 0.0000320 :CHARG: CLM CHARGE TOTAL 5.97151 DISTAN 0.0007761 :REDuction and DMIX in Broyd: 1.0895 0.2000 :INFO : Dynamic rescale 0.726D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.7244 Expected 0.0314 Next 0.0574 All 0.7149 :INFO : Bounds 0.280D+00 0.200D+00 0.174D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 7.258 RED 0.724 PRED 0.031 NEXT 0.057 :INFO : DMIXM and Projections 0.200D+00 0.574D-01 :DIRP : |BROYD|= 0.813D-03 |PRATT|= 0.707D-03 ANGLE= 68.8 DEGREES :DIRB : |BROYD|= 0.102D-01 |PRATT|= 0.973D-02 ANGLE= 28.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9995135 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.0004865 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17735.860510 ------- Ce_gamma.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25218E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4495817E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4495817E-04 :DEN : DENSITY INTEGRALS = -6788.526487 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.40273 -2.40273 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.32651 -2.40273 -0.92378 v5,v5c,v5x -3.32651 -2.40273 -0.92378 :VZERY:v0,v0c,v0x -0.70445 0.00000 -0.70445 v5,v5c,v5x -0.70445 0.00000 -0.70445 :VZERX:v0,v0c,v0x -0.70445 0.00000 -0.70445 v5,v5c,v5x -0.70445 0.00000 -0.70445 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9350 E(BOTTOM)= -2.360 E(TOP)= -1.510 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.5900 E(BOTTOM)= -1.280 E(TOP)= 0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6750 E(BOTTOM)= 0.510 E(TOP)= 0.840 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.9041483 -0.5838989 -0.5838989 -0.5838989 0.3886845 :EIG00006: 0.6695392 0.6960861 0.6960861 0.6960861 0.7375736 :EIG00011: 0.7375736 0.7375736 0.7526697 0.7526697 0.7526697 :EIG00016: 0.9395821 0.9395821 1.3484196 1.5827763 1.5827763 :EIG00021: 1.5827763 1.6658213 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.9041483 -1.9041483 -0.7137806 -0.7137806 -0.5191911 -0.5191911 -0.5191911 -0.5191911 0.3886845 0.3886845 0.6675701 0.6675701 0.6885124 0.6885124 0.6885124 0.6885124 0.7058658 0.7058658 0.7358236 0.7358236 0.7420458 0.7420458 0.7420458 0.7420458 0.7492079 0.7492079 0.7492079 0.7492079 0.7587935 0.7587935 0.9399820 0.9399820 0.9399820 0.9399820 1.3484847 1.3484847 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.768806 -0.713781 1.00000000 :BAN00005: 5 -0.603923 -0.519191 1.00000000 :BAN00006: 6 -0.603923 -0.519191 1.00000000 :BAN00007: 7 -0.575677 -0.519191 1.00000000 :BAN00008: 8 -0.575677 -0.519191 1.00000000 :BAN00009: 9 0.388684 0.601258 1.00000000 :BAN00010: 10 0.388684 0.601258 1.00000000 :BAN00011: 11 0.529294 0.672660 0.94214350 :BAN00012: 12 0.529294 0.672660 0.94214350 :BAN00013: 13 0.646995 0.688782 0.05786107 :BAN00014: 14 0.646995 0.688782 0.05786107 :BAN00015: 15 0.676784 0.691277 0.00000000 :BAN00016: 16 0.676784 0.691277 0.00000000 :BAN00017: 17 0.688856 0.708360 0.00000000 :BAN00018: 18 0.688856 0.708360 0.00000000 :BAN00019: 19 0.698392 0.735824 0.00000000 Energy to separate low and high energystates: 0.33868 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.15518 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.64077 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.999106 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0103 5.2718 0.7275 0.9890 0.0000 0.0000 0.0000 0.2719 0.4872 0.0000 0.0000 0.0000 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: 1.9120 -1.8880 5.1905 -0.6319 0.0021 -0.6367 0.0006 -0.6204 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: 0.0982 0.5282 0.0812 0.5676 0.7254 0.5718 0.9884 0.6728 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -10.372460450 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.205860605 Ry :2S 001: 2S -472.205295304 Ry :2PP001: 2P* -445.744332078 Ry :2P 001: 2P -412.918984740 Ry :3S 001: 3S -100.817923226 Ry :3PP001: 3P* -89.618321647 Ry :3P 001: 3P -83.167463288 Ry :3DD001: 3D* -63.597848616 Ry :3D 001: 3D -62.212716529 Ry :4S 001: 4S -19.522916541 Ry :4PP001: 4P* -15.363941770 Ry :4P 001: 4P -13.978764527 Ry :4DD001: 4D* -7.153590805 Ry :4D 001: 4D -6.910911884 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 571.062701 0.000000 595355.231583 595926.294284 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0008934 :NTO001: TOTAL CHARGE IN SPHERE 1 = 54.9983724 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9995135 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.0004865 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021985 :DIS : CHARGE DISTANCE ( 0.0021985 for atom 1 spin 1) 0.0021985 :BIG check (qbig,qrms,qtot) 0.733D-03 0.155D-02 0.220D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.69044 DISTAN 0.0000284 :CHARG: CLM CHARGE TOTAL 5.97150 DISTAN 0.0003243 :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.730D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.6939 Expected 0.0574 Next 0.1312 All 0.4218 :INFO : Bounds 0.400D+00 0.200D+00 0.762D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 7.297 RED 0.694 PRED 0.057 NEXT 0.131 :INFO : DMIXM and Projections 0.200D+00 0.131D+00 :DIRP : |BROYD|= 0.104D-02 |PRATT|= 0.631D-03 ANGLE= 29.4 DEGREES :DIRB : |BROYD|= 0.165D-02 |PRATT|= 0.410D-02 ANGLE= 123.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9994611 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.0005389 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17735.864508 ------- Ce_gamma.scf0 -------- --------- :ITE031: 31. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25216E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4474243E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4474243E-04 :DEN : DENSITY INTEGRALS = -6788.533125 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.40258 -2.40258 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.32641 -2.40258 -0.92383 v5,v5c,v5x -3.32641 -2.40258 -0.92383 :VZERY:v0,v0c,v0x -0.70445 0.00000 -0.70445 v5,v5c,v5x -0.70445 0.00000 -0.70445 :VZERX:v0,v0c,v0x -0.70445 0.00000 -0.70445 v5,v5c,v5x -0.70445 0.00000 -0.70445 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9350 E(BOTTOM)= -2.360 E(TOP)= -1.510 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.5900 E(BOTTOM)= -1.280 E(TOP)= 0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6750 E(BOTTOM)= 0.510 E(TOP)= 0.840 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.9041062 -0.5838677 -0.5838677 -0.5838677 0.3886831 :EIG00006: 0.6696159 0.6961752 0.6961752 0.6961752 0.7376698 :EIG00011: 0.7376698 0.7376698 0.7526716 0.7526716 0.7526716 :EIG00016: 0.9395930 0.9395930 1.3484252 1.5827881 1.5827881 :EIG00021: 1.5827881 1.6658194 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.9041062 -1.9041062 -0.7137470 -0.7137470 -0.5191611 -0.5191611 -0.5191611 -0.5191611 0.3886831 0.3886831 0.6676476 0.6676476 0.6886024 0.6886024 0.6886024 0.6886024 0.7059543 0.7059543 0.7359190 0.7359190 0.7421414 0.7421414 0.7421414 0.7421414 0.7492100 0.7492100 0.7492100 0.7492100 0.7587952 0.7587952 0.9399929 0.9399929 0.9399929 0.9399929 1.3484903 1.3484903 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.768776 -0.713747 1.00000000 :BAN00005: 5 -0.603897 -0.519161 1.00000000 :BAN00006: 6 -0.603897 -0.519161 1.00000000 :BAN00007: 7 -0.575650 -0.519161 1.00000000 :BAN00008: 8 -0.575650 -0.519161 1.00000000 :BAN00009: 9 0.388683 0.601265 1.00000000 :BAN00010: 10 0.388683 0.601265 1.00000000 :BAN00011: 11 0.529288 0.672741 0.94209282 :BAN00012: 12 0.529288 0.672741 0.94209282 :BAN00013: 13 0.647025 0.688873 0.05790718 :BAN00014: 14 0.647025 0.688873 0.05790718 :BAN00015: 15 0.676854 0.691368 0.00000000 :BAN00016: 16 0.676854 0.691368 0.00000000 :BAN00017: 17 0.688946 0.708445 0.00000000 :BAN00018: 18 0.688946 0.708445 0.00000000 :BAN00019: 19 0.698469 0.735919 0.00000000 Energy to separate low and high energystates: 0.33868 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.15523 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.64079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.998306 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0103 5.2718 0.7279 0.9878 0.0000 0.0000 0.0000 0.2720 0.4875 0.0000 0.0000 0.0000 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: 1.9120 -1.8880 5.1905 -0.6319 0.0021 -0.6366 0.0006 -0.6203 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: 0.0982 0.5284 0.0813 0.5677 0.7257 0.5717 0.9872 0.6729 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -10.372048452 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.205750044 Ry :2S 001: 2S -472.205170641 Ry :2PP001: 2P* -445.744210688 Ry :2P 001: 2P -412.918862152 Ry :3S 001: 3S -100.817769729 Ry :3PP001: 3P* -89.618169503 Ry :3P 001: 3P -83.167310062 Ry :3DD001: 3D* -63.597699120 Ry :3D 001: 3D -62.212566584 Ry :4S 001: 4S -19.522776205 Ry :4PP001: 4P* -15.363803998 Ry :4P 001: 4P -13.978629930 Ry :4DD001: 4D* -7.153463388 Ry :4D 001: 4D -6.910785614 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 571.062490 0.000000 595355.231029 595926.293519 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0016941 :NTO001: TOTAL CHARGE IN SPHERE 1 = 54.9975717 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9994611 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.0005389 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032565 :DIS : CHARGE DISTANCE ( 0.0032565 for atom 1 spin 1) 0.0032565 :BIG check (qbig,qrms,qtot) 0.109D-02 0.230D-02 0.326D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.69026 DISTAN 0.0000215 :CHARG: CLM CHARGE TOTAL 5.97150 DISTAN 0.0004779 :REDuction and DMIX in Broyd: 1.0935 0.2000 :INFO : Dynamic rescale 0.768D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 1.1719 Expected 0.1312 Next 0.0217 All 1.4593 :INFO : Bounds 0.137D+00 0.200D+00 0.460D+01 0.137D+00 :DIRM : MEMORY 8/8 RESCALE 7.677 RED 1.172 PRED 0.131 NEXT 0.022 :INFO : DMIXM and Projections 0.137D+00 0.217D-01 :DIRP : |BROYD|= 0.220D-02 |PRATT|= 0.345D-03 ANGLE= 37.7 DEGREES :DIRB : |BROYD|= 0.142D-01 |PRATT|= 0.411D-02 ANGLE= 29.8 DEGREES MSEC1 MIXING SCHEME WITH 0.137 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0006180 :CTO001: TOTAL CHARGE IN SPHERE 1 = 54.9993820 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17735.864447 ------- Ce_gamma.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25214E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4426639E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4426639E-04 :DEN : DENSITY INTEGRALS = -6788.440485 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.40289 -2.40289 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.32686 -2.40289 -0.92396 v5,v5c,v5x -3.32686 -2.40289 -0.92396 :VZERY:v0,v0c,v0x -0.70451 0.00000 -0.70451 v5,v5c,v5x -0.70451 0.00000 -0.70451 :VZERX:v0,v0c,v0x -0.70451 0.00000 -0.70451 v5,v5c,v5x -0.70451 0.00000 -0.70451 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9350 E(BOTTOM)= -2.360 E(TOP)= -1.510 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.5900 E(BOTTOM)= -1.280 E(TOP)= 0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6750 E(BOTTOM)= 0.510 E(TOP)= 0.840 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.9048567 -0.5844759 -0.5844759 -0.5844759 0.3886308 :EIG00006: 0.6684627 0.6949136 0.6949136 0.6949136 0.7362861 :EIG00011: 0.7362861 0.7362861 0.7524759 0.7524759 0.7524759 :EIG00016: 0.9393293 0.9393293 1.3481366 1.5826262 1.5826262 :EIG00021: 1.5826262 1.6659428 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.9048567 -1.9048567 -0.7143869 -0.7143869 -0.5197534 -0.5197534 -0.5197534 -0.5197534 0.3886308 0.3886308 0.6664845 0.6664845 0.6873279 0.6873279 0.6873279 0.6873279 0.7047009 0.7047009 0.7345439 0.7345439 0.7407673 0.7407673 0.7407673 0.7407673 0.7490122 0.7490122 0.7490122 0.7490122 0.7586027 0.7586027 0.9397297 0.9397297 0.9397297 0.9397297 1.3482015 1.3482015 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.769362 -0.714387 1.00000000 :BAN00005: 5 -0.604425 -0.519753 1.00000000 :BAN00006: 6 -0.604425 -0.519753 1.00000000 :BAN00007: 7 -0.576194 -0.519753 1.00000000 :BAN00008: 8 -0.576194 -0.519753 1.00000000 :BAN00009: 9 0.388631 0.601031 1.00000000 :BAN00010: 10 0.388631 0.601031 1.00000000 :BAN00011: 11 0.529171 0.671561 0.94266037 :BAN00012: 12 0.529171 0.671561 0.94266037 :BAN00013: 13 0.646480 0.687561 0.05733963 :BAN00014: 14 0.646480 0.687561 0.05733963 :BAN00015: 15 0.675817 0.690065 0.00000000 :BAN00016: 16 0.675817 0.690065 0.00000000 :BAN00017: 17 0.687652 0.707206 0.00000000 :BAN00018: 18 0.687652 0.707206 0.00000000 :BAN00019: 19 0.697341 0.734544 0.00000000 Energy to separate low and high energystates: 0.33863 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.15448 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.64068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.998880 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0103 5.2723 0.7285 0.9872 0.0000 0.0000 0.0000 0.2722 0.4879 0.0000 0.0000 0.0000 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: 1.9121 -1.8887 5.1911 -0.6325 0.0021 -0.6372 0.0006 -0.6209 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: 0.0982 0.5282 0.0812 0.5675 0.7264 0.5715 0.9866 0.6719 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -10.385284604 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.207335736 Ry :2S 001: 2S -472.206944204 Ry :2PP001: 2P* -445.745943612 Ry :2P 001: 2P -412.920609910 Ry :3S 001: 3S -100.819834429 Ry :3PP001: 3P* -89.620221455 Ry :3P 001: 3P -83.169370929 Ry :3DD001: 3D* -63.599728660 Ry :3D 001: 3D -62.214600274 Ry :4S 001: 4S -19.524664338 Ry :4PP001: 4P* -15.365661935 Ry :4P 001: 4P -13.980451473 Ry :4DD001: 4D* -7.155201499 Ry :4D 001: 4D -6.912510598 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 571.164091 0.000000 595355.242511 595926.406602 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0011193 :NTO001: TOTAL CHARGE IN SPHERE 1 = 54.9981471 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0006180 :OTO001: TOTAL CHARGE IN SPHERE 1 = 54.9993820 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014139 :DIS : CHARGE DISTANCE ( 0.0014139 for atom 1 spin 1) 0.0014139 :BIG check (qbig,qrms,qtot) 0.471D-03 0.100D-02 0.141D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.69005 DISTAN 0.0000096 :CHARG: CLM CHARGE TOTAL 5.97148 DISTAN 0.0002068 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.811D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 0.4402 Expected 0.0217 Next 0.0857 All 0.4329 :INFO : Bounds 0.274D+00 0.200D+00 0.117D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 8.108 RED 0.440 PRED 0.022 NEXT 0.086 :INFO : DMIXM and Projections 0.200D+00 0.857D-01 :DIRP : |BROYD|= 0.358D-03 |PRATT|= 0.238D-03 ANGLE= 47.2 DEGREES :DIRB : |BROYD|= 0.371D-02 |PRATT|= 0.260D-02 ANGLE= 29.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0009061 :CTO001: TOTAL CHARGE IN SPHERE 1 = 54.9990939 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17735.871096 ------- Ce_gamma.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25214E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4427877E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4427877E-04 :DEN : DENSITY INTEGRALS = -6788.416666 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.40302 -2.40302 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.32698 -2.40302 -0.92396 v5,v5c,v5x -3.32698 -2.40302 -0.92396 :VZERY:v0,v0c,v0x -0.70453 0.00000 -0.70453 v5,v5c,v5x -0.70453 0.00000 -0.70453 :VZERX:v0,v0c,v0x -0.70453 0.00000 -0.70453 v5,v5c,v5x -0.70453 0.00000 -0.70453 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9350 E(BOTTOM)= -2.360 E(TOP)= -1.510 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.5900 E(BOTTOM)= -1.280 E(TOP)= 0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6750 E(BOTTOM)= 0.510 E(TOP)= 0.840 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.9050470 -0.5846293 -0.5846293 -0.5846293 0.3886177 :EIG00006: 0.6681671 0.6945873 0.6945873 0.6945873 0.7359306 :EIG00011: 0.7359306 0.7359306 0.7524293 0.7524293 0.7524293 :EIG00016: 0.9392629 0.9392629 1.3480660 1.5825825 1.5825825 :EIG00021: 1.5825825 1.6659694 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.9050470 -1.9050470 -0.7145485 -0.7145485 -0.5199027 -0.5199027 -0.5199027 -0.5199027 0.3886177 0.3886177 0.6661863 0.6661863 0.6869984 0.6869984 0.6869984 0.6869984 0.7043766 0.7043766 0.7341908 0.7341908 0.7404142 0.7404142 0.7404142 0.7404142 0.7489650 0.7489650 0.7489650 0.7489650 0.7585568 0.7585568 0.9396634 0.9396634 0.9396634 0.9396634 1.3481308 1.3481308 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.769510 -0.714549 1.00000000 :BAN00005: 5 -0.604558 -0.519903 1.00000000 :BAN00006: 6 -0.604558 -0.519903 1.00000000 :BAN00007: 7 -0.576331 -0.519903 1.00000000 :BAN00008: 8 -0.576331 -0.519903 1.00000000 :BAN00009: 9 0.388618 0.600972 1.00000000 :BAN00010: 10 0.388618 0.600972 1.00000000 :BAN00011: 11 0.529144 0.671257 0.94281200 :BAN00012: 12 0.529144 0.671257 0.94281200 :BAN00013: 13 0.646340 0.687224 0.05718800 :BAN00014: 14 0.646340 0.687224 0.05718800 :BAN00015: 15 0.675552 0.689730 0.00000000 :BAN00016: 16 0.675552 0.689730 0.00000000 :BAN00017: 17 0.687319 0.706888 0.00000000 :BAN00018: 18 0.687319 0.706888 0.00000000 :BAN00019: 19 0.697051 0.734191 0.00000000 Energy to separate low and high energystates: 0.33862 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.15429 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.64065 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.999315 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0103 5.2724 0.7285 0.9874 0.0000 0.0000 0.0000 0.2722 0.4879 0.0000 0.0000 0.0000 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: 1.9121 -1.8889 5.1912 -0.6326 0.0021 -0.6374 0.0006 -0.6210 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: 0.0982 0.5282 0.0812 0.5674 0.7264 0.5715 0.9869 0.6716 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -10.388504852 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.207739012 Ry :2S 001: 2S -472.207397103 Ry :2PP001: 2P* -445.746385698 Ry :2P 001: 2P -412.921055942 Ry :3S 001: 3S -100.820366646 Ry :3PP001: 3P* -89.620750159 Ry :3P 001: 3P -83.169902160 Ry :3DD001: 3D* -63.600251117 Ry :3D 001: 3D -62.215123881 Ry :4S 001: 4S -19.525152855 Ry :4PP001: 4P* -15.366142540 Ry :4P 001: 4P -13.980922566 Ry :4DD001: 4D* -7.155650708 Ry :4D 001: 4D -6.912956370 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 571.184001 0.000000 595355.244977 595926.428978 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0006843 :NTO001: TOTAL CHARGE IN SPHERE 1 = 54.9985823 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0009061 :OTO001: TOTAL CHARGE IN SPHERE 1 = 54.9990939 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006100 :DIS : CHARGE DISTANCE ( 0.0006100 for atom 1 spin 1) 0.0006100 :BIG check (qbig,qrms,qtot) 0.203D-03 0.431D-03 0.610D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.69001 DISTAN 0.0000068 :CHARG: CLM CHARGE TOTAL 5.97148 DISTAN 0.0000893 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.830D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.5826 Expected 0.0857 Next 0.1415 All 0.4351 :INFO : Bounds 0.400D+00 0.200D+00 0.707D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 8.297 RED 0.583 PRED 0.086 NEXT 0.141 :INFO : DMIXM and Projections 0.200D+00 0.141D+00 :DIRP : |BROYD|= 0.389D-03 |PRATT|= 0.171D-03 ANGLE= 23.2 DEGREES :DIRB : |BROYD|= 0.936D-03 |PRATT|= 0.113D-02 ANGLE= 34.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0009539 :CTO001: TOTAL CHARGE IN SPHERE 1 = 54.9990461 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17735.872650 ------- Ce_gamma.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25214E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4437389E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4437389E-04 :DEN : DENSITY INTEGRALS = -6788.411894 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.40307 -2.40307 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.32701 -2.40307 -0.92394 v5,v5c,v5x -3.32701 -2.40307 -0.92394 :VZERY:v0,v0c,v0x -0.70453 0.00000 -0.70453 v5,v5c,v5x -0.70453 0.00000 -0.70453 :VZERX:v0,v0c,v0x -0.70453 0.00000 -0.70453 v5,v5c,v5x -0.70453 0.00000 -0.70453 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9350 E(BOTTOM)= -2.360 E(TOP)= -1.510 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.5900 E(BOTTOM)= -1.280 E(TOP)= 0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6750 E(BOTTOM)= 0.510 E(TOP)= 0.840 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.9050836 -0.5846586 -0.5846586 -0.5846586 0.3886146 :EIG00006: 0.6681110 0.6945215 0.6945215 0.6945215 0.7358599 :EIG00011: 0.7358599 0.7358599 0.7524223 0.7524223 0.7524223 :EIG00016: 0.9392498 0.9392498 1.3480530 1.5825717 1.5825717 :EIG00021: 1.5825717 1.6659700 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.9050836 -1.9050836 -0.7145795 -0.7145795 -0.5199311 -0.5199311 -0.5199311 -0.5199311 0.3886146 0.3886146 0.6661296 0.6661296 0.6869319 0.6869319 0.6869319 0.6869319 0.7043112 0.7043112 0.7341205 0.7341205 0.7403439 0.7403439 0.7403439 0.7403439 0.7489579 0.7489579 0.7489579 0.7489579 0.7585500 0.7585500 0.9396503 0.9396503 0.9396503 0.9396503 1.3481179 1.3481179 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.769538 -0.714579 1.00000000 :BAN00005: 5 -0.604583 -0.519931 1.00000000 :BAN00006: 6 -0.604583 -0.519931 1.00000000 :BAN00007: 7 -0.576357 -0.519931 1.00000000 :BAN00008: 8 -0.576357 -0.519931 1.00000000 :BAN00009: 9 0.388615 0.600961 1.00000000 :BAN00010: 10 0.388615 0.600961 1.00000000 :BAN00011: 11 0.529141 0.671197 0.94284192 :BAN00012: 12 0.529141 0.671197 0.94284192 :BAN00013: 13 0.646314 0.687157 0.05715432 :BAN00014: 14 0.646314 0.687157 0.05715432 :BAN00015: 15 0.675499 0.689663 0.00000000 :BAN00016: 16 0.675499 0.689663 0.00000000 :BAN00017: 17 0.687253 0.706826 0.00000000 :BAN00018: 18 0.687253 0.706826 0.00000000 :BAN00019: 19 0.696994 0.734121 0.00000000 Energy to separate low and high energystates: 0.33861 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.15425 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.64064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.999411 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0103 5.2724 0.7285 0.9875 0.0000 0.0000 0.0000 0.2722 0.4879 0.0000 0.0000 0.0000 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: 1.9121 -1.8890 5.1912 -0.6326 0.0021 -0.6374 0.0006 -0.6210 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: 0.0982 0.5281 0.0812 0.5674 0.7264 0.5715 0.9869 0.6715 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -10.389117720 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.207818154 Ry :2S 001: 2S -472.207487285 Ry :2PP001: 2P* -445.746473377 Ry :2P 001: 2P -412.921144521 Ry :3S 001: 3S -100.820474439 Ry :3PP001: 3P* -89.620857191 Ry :3P 001: 3P -83.170009717 Ry :3DD001: 3D* -63.600356813 Ry :3D 001: 3D -62.215229826 Ry :4S 001: 4S -19.525251033 Ry :4PP001: 4P* -15.366239079 Ry :4P 001: 4P -13.981017149 Ry :4DD001: 4D* -7.155740739 Ry :4D 001: 4D -6.913045690 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 571.186816 0.000000 595355.245338 595926.432154 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0005888 :NTO001: TOTAL CHARGE IN SPHERE 1 = 54.9986778 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0009539 :OTO001: TOTAL CHARGE IN SPHERE 1 = 54.9990461 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004320 :DIS : CHARGE DISTANCE ( 0.0004320 for atom 1 spin 1) 0.0004320 :BIG check (qbig,qrms,qtot) 0.144D-03 0.305D-03 0.432D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.68995 DISTAN 0.0000039 :CHARG: CLM CHARGE TOTAL 5.97148 DISTAN 0.0000632 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.860D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.6471 Expected 0.1415 Next 0.0381 All 0.7043 :INFO : Bounds 0.284D+00 0.200D+00 0.263D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 8.599 RED 0.647 PRED 0.141 NEXT 0.038 :INFO : DMIXM and Projections 0.200D+00 0.381D-01 :DIRP : |BROYD|= 0.598D-03 |PRATT|= 0.103D-03 ANGLE= 27.4 DEGREES :DIRB : |BROYD|= 0.289D-02 |PRATT|= 0.796D-03 ANGLE= 29.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0011618 :CTO001: TOTAL CHARGE IN SPHERE 1 = 54.9988382 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17735.872942 ------- Ce_gamma.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25213E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441736E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441736E-04 :DEN : DENSITY INTEGRALS = -6788.393788 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.40316 -2.40316 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.32709 -2.40316 -0.92393 v5,v5c,v5x -3.32709 -2.40316 -0.92393 :VZERY:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 :VZERX:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9350 E(BOTTOM)= -2.360 E(TOP)= -1.510 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.5900 E(BOTTOM)= -1.280 E(TOP)= 0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6750 E(BOTTOM)= 0.510 E(TOP)= 0.840 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.9052267 -0.5847742 -0.5847742 -0.5847742 0.3886032 :EIG00006: 0.6678912 0.6942761 0.6942761 0.6942761 0.7355924 :EIG00011: 0.7355924 0.7355924 0.7523874 0.7523874 0.7523874 :EIG00016: 0.9391988 0.9391988 1.3479980 1.5825367 1.5825367 :EIG00021: 1.5825367 1.6659862 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.9052267 -1.9052267 -0.7147012 -0.7147012 -0.5200437 -0.5200437 -0.5200437 -0.5200437 0.3886032 0.3886032 0.6659078 0.6659078 0.6866841 0.6866841 0.6866841 0.6866841 0.7040674 0.7040674 0.7338549 0.7338549 0.7400782 0.7400782 0.7400782 0.7400782 0.7489226 0.7489226 0.7489226 0.7489226 0.7585157 0.7585157 0.9395995 0.9395995 0.9395995 0.9395995 1.3480627 1.3480627 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.769650 -0.714701 1.00000000 :BAN00005: 5 -0.604683 -0.520044 1.00000000 :BAN00006: 6 -0.604683 -0.520044 1.00000000 :BAN00007: 7 -0.576460 -0.520044 1.00000000 :BAN00008: 8 -0.576460 -0.520044 1.00000000 :BAN00009: 9 0.388603 0.600916 1.00000000 :BAN00010: 10 0.388603 0.600916 1.00000000 :BAN00011: 11 0.529120 0.670969 0.94295654 :BAN00012: 12 0.529120 0.670969 0.94295654 :BAN00013: 13 0.646208 0.686904 0.05704346 :BAN00014: 14 0.646208 0.686904 0.05704346 :BAN00015: 15 0.675299 0.689411 0.00000000 :BAN00016: 16 0.675299 0.689411 0.00000000 :BAN00017: 17 0.687003 0.706589 0.00000000 :BAN00018: 18 0.687003 0.706589 0.00000000 :BAN00019: 19 0.696775 0.733855 0.00000000 Energy to separate low and high energystates: 0.33860 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.15410 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.64061 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.999697 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0103 5.2725 0.7286 0.9877 0.0000 0.0000 0.0000 0.2722 0.4880 0.0000 0.0000 0.0000 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: 1.9121 -1.8891 5.1913 -0.6327 0.0021 -0.6375 0.0006 -0.6211 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: 0.0982 0.5281 0.0812 0.5674 0.7265 0.5715 0.9871 0.6713 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -10.391557047 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.208134119 Ry :2S 001: 2S -472.207837852 Ry :2PP001: 2P* -445.746816326 Ry :2P 001: 2P -412.921490235 Ry :3S 001: 3S -100.820878936 Ry :3PP001: 3P* -89.621259360 Ry :3P 001: 3P -83.170413450 Ry :3DD001: 3D* -63.600754860 Ry :3D 001: 3D -62.215628626 Ry :4S 001: 4S -19.525618324 Ry :4PP001: 4P* -15.366600386 Ry :4P 001: 4P -13.981371233 Ry :4DD001: 4D* -7.156078253 Ry :4D 001: 4D -6.913380599 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 571.202770 0.000000 595355.248473 595926.451242 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0003028 :NTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989639 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0011618 :OTO001: TOTAL CHARGE IN SPHERE 1 = 54.9988382 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001333 :DIS : CHARGE DISTANCE ( 0.0001333 for atom 1 spin 1) 0.0001333 :BIG check (qbig,qrms,qtot) 0.444D-04 0.942D-04 0.133D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.68983 DISTAN 0.0000009 :CHARG: CLM CHARGE TOTAL 5.97147 DISTAN 0.0000197 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.870D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.2780 Expected 0.0381 Next 0.0738 All 0.3113 :INFO : Bounds 0.400D+00 0.200D+00 0.136D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 8.696 RED 0.278 PRED 0.038 NEXT 0.074 :INFO : DMIXM and Projections 0.200D+00 0.738D-01 :DIRP : |BROYD|= 0.694D-04 |PRATT|= 0.248D-04 ANGLE= 40.9 DEGREES :DIRB : |BROYD|= 0.643D-03 |PRATT|= 0.248D-03 ANGLE= 30.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0011111 :CTO001: TOTAL CHARGE IN SPHERE 1 = 54.9988889 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17735.874123 ------- Ce_gamma.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25213E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441420E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441420E-04 :DEN : DENSITY INTEGRALS = -6788.397986 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.40313 -2.40313 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.32706 -2.40313 -0.92393 v5,v5c,v5x -3.32706 -2.40313 -0.92393 :VZERY:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 :VZERX:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9350 E(BOTTOM)= -2.360 E(TOP)= -1.510 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.5900 E(BOTTOM)= -1.280 E(TOP)= 0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6750 E(BOTTOM)= 0.510 E(TOP)= 0.840 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.9051936 -0.5847475 -0.5847475 -0.5847475 0.3886055 :EIG00006: 0.6679428 0.6943331 0.6943331 0.6943331 0.7356547 :EIG00011: 0.7356547 0.7356547 0.7523954 0.7523954 0.7523954 :EIG00016: 0.9392104 0.9392104 1.3480101 1.5825444 1.5825444 :EIG00021: 1.5825444 1.6659816 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.9051936 -1.9051936 -0.7146731 -0.7146731 -0.5200177 -0.5200177 -0.5200177 -0.5200177 0.3886055 0.3886055 0.6659598 0.6659598 0.6867417 0.6867417 0.6867417 0.6867417 0.7041241 0.7041241 0.7339168 0.7339168 0.7401401 0.7401401 0.7401401 0.7401401 0.7489307 0.7489307 0.7489307 0.7489307 0.7585236 0.7585236 0.9396110 0.9396110 0.9396110 0.9396110 1.3480749 1.3480749 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.769624 -0.714673 1.00000000 :BAN00005: 5 -0.604660 -0.520018 1.00000000 :BAN00006: 6 -0.604660 -0.520018 1.00000000 :BAN00007: 7 -0.576436 -0.520018 1.00000000 :BAN00008: 8 -0.576436 -0.520018 1.00000000 :BAN00009: 9 0.388605 0.600927 1.00000000 :BAN00010: 10 0.388605 0.600927 1.00000000 :BAN00011: 11 0.529124 0.671022 0.94292985 :BAN00012: 12 0.529124 0.671022 0.94292985 :BAN00013: 13 0.646232 0.686963 0.05707015 :BAN00014: 14 0.646232 0.686963 0.05707015 :BAN00015: 15 0.675346 0.689470 0.00000000 :BAN00016: 16 0.675346 0.689470 0.00000000 :BAN00017: 17 0.687062 0.706644 0.00000000 :BAN00018: 18 0.687062 0.706644 0.00000000 :BAN00019: 19 0.696826 0.733917 0.00000000 Energy to separate low and high energystates: 0.33861 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.15414 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.64062 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.999651 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0103 5.2725 0.7286 0.9877 0.0000 0.0000 0.0000 0.2722 0.4879 0.0000 0.0000 0.0000 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: 1.9121 -1.8891 5.1913 -0.6327 0.0021 -0.6375 0.0006 -0.6211 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: 0.0982 0.5281 0.0812 0.5674 0.7265 0.5715 0.9871 0.6714 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -10.390988537 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.208062016 Ry :2S 001: 2S -472.207757256 Ry :2PP001: 2P* -445.746737573 Ry :2P 001: 2P -412.921410809 Ry :3S 001: 3S -100.820785008 Ry :3PP001: 3P* -89.621166017 Ry :3P 001: 3P -83.170319697 Ry :3DD001: 3D* -63.600662555 Ry :3D 001: 3D -62.215536131 Ry :4S 001: 4S -19.525532684 Ry :4PP001: 4P* -15.366516142 Ry :4P 001: 4P -13.981288678 Ry :4DD001: 4D* -7.155999555 Ry :4D 001: 4D -6.913302508 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 571.198401 0.000000 595355.247900 595926.446301 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0003484 :NTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989183 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0011111 :OTO001: TOTAL CHARGE IN SPHERE 1 = 54.9988889 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000259 :DIS : CHARGE DISTANCE ( 0.0000259 for atom 1 spin 1) 0.0000259 :BIG check (qbig,qrms,qtot) 0.864D-05 0.183D-04 0.259D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.68983 DISTAN 0.0000004 :CHARG: CLM CHARGE TOTAL 5.97147 DISTAN 0.0000039 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.822D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.3284 Expected 0.0738 Next 0.1998 All 0.2013 :INFO : Bounds 0.400D+00 0.200D+00 0.501D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 8.221 RED 0.328 PRED 0.074 NEXT 0.200 :INFO : DMIXM and Projections 0.200D+00 0.200D+00 :DIRP : |BROYD|= 0.408D-04 |PRATT|= 0.986D-05 ANGLE= 39.6 DEGREES :DIRB : |BROYD|= 0.310D-03 |PRATT|= 0.499D-04 ANGLE= 34.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0010850 :CTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989150 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17735.873845 ------- Ce_gamma.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25213E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441162E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441162E-04 :DEN : DENSITY INTEGRALS = -6788.400049 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.40312 -2.40312 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.32705 -2.40312 -0.92393 v5,v5c,v5x -3.32705 -2.40312 -0.92393 :VZERY:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 :VZERX:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9350 E(BOTTOM)= -2.360 E(TOP)= -1.510 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.5900 E(BOTTOM)= -1.280 E(TOP)= 0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6750 E(BOTTOM)= 0.510 E(TOP)= 0.840 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.9051771 -0.5847343 -0.5847343 -0.5847343 0.3886067 :EIG00006: 0.6679681 0.6943612 0.6943612 0.6943612 0.7356854 :EIG00011: 0.7356854 0.7356854 0.7523994 0.7523994 0.7523994 :EIG00016: 0.9392162 0.9392162 1.3480160 1.5825482 1.5825482 :EIG00021: 1.5825482 1.6659795 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.9051771 -1.9051771 -0.7146591 -0.7146591 -0.5200048 -0.5200048 -0.5200048 -0.5200048 0.3886067 0.3886067 0.6659853 0.6659853 0.6867701 0.6867701 0.6867701 0.6867701 0.7041520 0.7041520 0.7339472 0.7339472 0.7401705 0.7401705 0.7401705 0.7401705 0.7489348 0.7489348 0.7489348 0.7489348 0.7585275 0.7585275 0.9396168 0.9396168 0.9396168 0.9396168 1.3480808 1.3480808 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.769611 -0.714659 1.00000000 :BAN00005: 5 -0.604648 -0.520005 1.00000000 :BAN00006: 6 -0.604648 -0.520005 1.00000000 :BAN00007: 7 -0.576424 -0.520005 1.00000000 :BAN00008: 8 -0.576424 -0.520005 1.00000000 :BAN00009: 9 0.388607 0.600932 1.00000000 :BAN00010: 10 0.388607 0.600932 1.00000000 :BAN00011: 11 0.529127 0.671048 0.94291681 :BAN00012: 12 0.529127 0.671048 0.94291681 :BAN00013: 13 0.646244 0.686992 0.05708319 :BAN00014: 14 0.646244 0.686992 0.05708319 :BAN00015: 15 0.675369 0.689499 0.00000000 :BAN00016: 16 0.675369 0.689499 0.00000000 :BAN00017: 17 0.687090 0.706672 0.00000000 :BAN00018: 18 0.687090 0.706672 0.00000000 :BAN00019: 19 0.696851 0.733947 0.00000000 Energy to separate low and high energystates: 0.33861 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.15415 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.64062 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.999616 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0103 5.2725 0.7286 0.9876 0.0000 0.0000 0.0000 0.2722 0.4879 0.0000 0.0000 0.0000 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: 1.9121 -1.8891 5.1913 -0.6327 0.0021 -0.6375 0.0006 -0.6211 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: 0.0982 0.5281 0.0812 0.5674 0.7265 0.5715 0.9870 0.6714 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -10.390707244 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.208026792 Ry :2S 001: 2S -472.207717668 Ry :2PP001: 2P* -445.746698923 Ry :2P 001: 2P -412.921371816 Ry :3S 001: 3S -100.820738827 Ry :3PP001: 3P* -89.621120123 Ry :3P 001: 3P -83.170273605 Ry :3DD001: 3D* -63.600617159 Ry :3D 001: 3D -62.215490642 Ry :4S 001: 4S -19.525490677 Ry :4PP001: 4P* -15.366474816 Ry :4P 001: 4P -13.981248176 Ry :4DD001: 4D* -7.155960928 Ry :4D 001: 4D -6.913264178 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 571.196283 0.000000 595355.247645 595926.443928 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0003832 :NTO001: TOTAL CHARGE IN SPHERE 1 = 54.9988836 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0010850 :OTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989150 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000437 :DIS : CHARGE DISTANCE ( 0.0000437 for atom 1 spin 1) 0.0000437 :BIG check (qbig,qrms,qtot) 0.146D-04 0.309D-04 0.437D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.68984 DISTAN 0.0000004 :CHARG: CLM CHARGE TOTAL 5.97147 DISTAN 0.0000062 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.810D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 1.2896 Expected 0.1998 Next 0.1051 All 1.5695 :INFO : Bounds 0.127D+00 0.200D+00 0.951D+00 0.127D+00 :DIRM : MEMORY 8/8 RESCALE 8.101 RED 1.290 PRED 0.200 NEXT 0.105 :INFO : DMIXM and Projections 0.127D+00 0.105D+00 :DIRP : |BROYD|= 0.129D-04 |PRATT|= 0.553D-05 ANGLE= 31.5 DEGREES :DIRB : |BROYD|= 0.920D-04 |PRATT|= 0.499D-04 ANGLE= 30.2 DEGREES MSEC1 MIXING SCHEME WITH 0.127 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0010894 :CTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989106 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17735.873708 ------- Ce_gamma.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25213E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441210E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441210E-04 :DEN : DENSITY INTEGRALS = -6788.399530 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.40312 -2.40312 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.32706 -2.40312 -0.92393 v5,v5c,v5x -3.32706 -2.40312 -0.92393 :VZERY:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 :VZERX:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9350 E(BOTTOM)= -2.360 E(TOP)= -1.510 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.5900 E(BOTTOM)= -1.280 E(TOP)= 0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6750 E(BOTTOM)= 0.510 E(TOP)= 0.840 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.9051811 -0.5847374 -0.5847374 -0.5847374 0.3886065 :EIG00006: 0.6679617 0.6943542 0.6943542 0.6943542 0.7356777 :EIG00011: 0.7356777 0.7356777 0.7523986 0.7523986 0.7523986 :EIG00016: 0.9392149 0.9392149 1.3480145 1.5825473 1.5825473 :EIG00021: 1.5825473 1.6659800 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.9051811 -1.9051811 -0.7146624 -0.7146624 -0.5200079 -0.5200079 -0.5200079 -0.5200079 0.3886065 0.3886065 0.6659789 0.6659789 0.6867630 0.6867630 0.6867630 0.6867630 0.7041450 0.7041450 0.7339396 0.7339396 0.7401630 0.7401630 0.7401630 0.7401630 0.7489339 0.7489339 0.7489339 0.7489339 0.7585267 0.7585267 0.9396155 0.9396155 0.9396155 0.9396155 1.3480793 1.3480793 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.769614 -0.714662 1.00000000 :BAN00005: 5 -0.604651 -0.520008 1.00000000 :BAN00006: 6 -0.604651 -0.520008 1.00000000 :BAN00007: 7 -0.576427 -0.520008 1.00000000 :BAN00008: 8 -0.576427 -0.520008 1.00000000 :BAN00009: 9 0.388606 0.600930 1.00000000 :BAN00010: 10 0.388606 0.600930 1.00000000 :BAN00011: 11 0.529126 0.671042 0.94292016 :BAN00012: 12 0.529126 0.671042 0.94292016 :BAN00013: 13 0.646242 0.686985 0.05707984 :BAN00014: 14 0.646242 0.686985 0.05707984 :BAN00015: 15 0.675363 0.689492 0.00000000 :BAN00016: 16 0.675363 0.689492 0.00000000 :BAN00017: 17 0.687083 0.706665 0.00000000 :BAN00018: 18 0.687083 0.706665 0.00000000 :BAN00019: 19 0.696845 0.733940 0.00000000 Energy to separate low and high energystates: 0.33861 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.15415 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.64062 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.999622 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0103 5.2725 0.7286 0.9876 0.0000 0.0000 0.0000 0.2722 0.4879 0.0000 0.0000 0.0000 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: 1.9121 -1.8891 5.1913 -0.6327 0.0021 -0.6375 0.0006 -0.6211 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: 0.0982 0.5281 0.0812 0.5674 0.7265 0.5715 0.9870 0.6714 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -10.390775832 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.208035988 Ry :2S 001: 2S -472.207727663 Ry :2PP001: 2P* -445.746708729 Ry :2P 001: 2P -412.921381691 Ry :3S 001: 3S -100.820750403 Ry :3PP001: 3P* -89.621131627 Ry :3P 001: 3P -83.170285163 Ry :3DD001: 3D* -63.600628523 Ry :3D 001: 3D -62.215502030 Ry :4S 001: 4S -19.525501340 Ry :4PP001: 4P* -15.366485300 Ry :4P 001: 4P -13.981258446 Ry :4DD001: 4D* -7.155970697 Ry :4D 001: 4D -6.913273869 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 571.196960 0.000000 595355.247753 595926.444713 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0003779 :NTO001: TOTAL CHARGE IN SPHERE 1 = 54.9988888 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0010894 :OTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989106 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000287 :DIS : CHARGE DISTANCE ( 0.0000287 for atom 1 spin 1) 0.0000287 :BIG check (qbig,qrms,qtot) 0.955D-05 0.203D-04 0.287D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.68983 DISTAN 0.0000002 :CHARG: CLM CHARGE TOTAL 5.97147 DISTAN 0.0000041 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.797D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.6783 Expected 0.1051 Next 0.0999 All 0.6567 :INFO : Bounds 0.200D+00 0.200D+00 0.100D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 7.967 RED 0.678 PRED 0.105 NEXT 0.100 :INFO : DMIXM and Projections 0.200D+00 0.999D-01 :DIRP : |BROYD|= 0.163D-04 |PRATT|= 0.597D-05 ANGLE= 22.9 DEGREES :DIRB : |BROYD|= 0.126D-03 |PRATT|= 0.514D-04 ANGLE= 27.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0010967 :CTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989033 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17735.873741 ------- Ce_gamma.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25214E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441526E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441526E-04 :DEN : DENSITY INTEGRALS = -6788.398787 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.40313 -2.40313 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.32706 -2.40313 -0.92393 v5,v5c,v5x -3.32706 -2.40313 -0.92393 :VZERY:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 :VZERX:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9350 E(BOTTOM)= -2.360 E(TOP)= -1.510 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.5900 E(BOTTOM)= -1.280 E(TOP)= 0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6750 E(BOTTOM)= 0.510 E(TOP)= 0.840 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.9051868 -0.5847420 -0.5847420 -0.5847420 0.3886062 :EIG00006: 0.6679525 0.6943440 0.6943440 0.6943440 0.7356667 :EIG00011: 0.7356667 0.7356667 0.7523973 0.7523973 0.7523973 :EIG00016: 0.9392130 0.9392130 1.3480124 1.5825460 1.5825460 :EIG00021: 1.5825460 1.6659807 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.9051868 -1.9051868 -0.7146672 -0.7146672 -0.5200123 -0.5200123 -0.5200123 -0.5200123 0.3886062 0.3886062 0.6659696 0.6659696 0.6867528 0.6867528 0.6867528 0.6867528 0.7041349 0.7041349 0.7339286 0.7339286 0.7401520 0.7401520 0.7401520 0.7401520 0.7489326 0.7489326 0.7489326 0.7489326 0.7585255 0.7585255 0.9396136 0.9396136 0.9396136 0.9396136 1.3480772 1.3480772 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.769619 -0.714667 1.00000000 :BAN00005: 5 -0.604655 -0.520012 1.00000000 :BAN00006: 6 -0.604655 -0.520012 1.00000000 :BAN00007: 7 -0.576431 -0.520012 1.00000000 :BAN00008: 8 -0.576431 -0.520012 1.00000000 :BAN00009: 9 0.388606 0.600929 1.00000000 :BAN00010: 10 0.388606 0.600929 1.00000000 :BAN00011: 11 0.529126 0.671032 0.94292507 :BAN00012: 12 0.529126 0.671032 0.94292507 :BAN00013: 13 0.646237 0.686974 0.05707493 :BAN00014: 14 0.646237 0.686974 0.05707493 :BAN00015: 15 0.675355 0.689481 0.00000000 :BAN00016: 16 0.675355 0.689481 0.00000000 :BAN00017: 17 0.687073 0.706655 0.00000000 :BAN00018: 18 0.687073 0.706655 0.00000000 :BAN00019: 19 0.696836 0.733929 0.00000000 Energy to separate low and high energystates: 0.33861 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.15414 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.64062 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.999633 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0103 5.2725 0.7286 0.9876 0.0000 0.0000 0.0000 0.2722 0.4879 0.0000 0.0000 0.0000 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: 1.9121 -1.8891 5.1913 -0.6327 0.0021 -0.6375 0.0006 -0.6211 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: 0.0982 0.5281 0.0812 0.5674 0.7265 0.5715 0.9871 0.6714 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -10.390872441 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.208048683 Ry :2S 001: 2S -472.207741756 Ry :2PP001: 2P* -445.746722502 Ry :2P 001: 2P -412.921395580 Ry :3S 001: 3S -100.820767047 Ry :3PP001: 3P* -89.621148156 Ry :3P 001: 3P -83.170301778 Ry :3DD001: 3D* -63.600644835 Ry :3D 001: 3D -62.215518380 Ry :4S 001: 4S -19.525516724 Ry :4PP001: 4P* -15.366500428 Ry :4P 001: 4P -13.981273269 Ry :4DD001: 4D* -7.155984806 Ry :4D 001: 4D -6.913287867 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 571.197624 0.000000 595355.247844 595926.445468 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0003664 :NTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989003 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0010967 :OTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989033 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000042 :DIS : CHARGE DISTANCE ( 0.0000042 for atom 1 spin 1) 0.0000042 :BIG check (qbig,qrms,qtot) 0.142D-05 0.300D-05 0.425D-05 ****************************************************** * 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 4.68983 DISTAN 0.0000001 :CHARG: CLM CHARGE TOTAL 5.97147 DISTAN 0.0000006 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.747D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.3109 Expected 0.0999 Next 0.4292 All 0.1545 :INFO : Bounds 0.400D+00 0.200D+00 0.233D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 7.470 RED 0.311 PRED 0.100 NEXT 0.429 :INFO : DMIXM and Projections 0.200D+00 0.429D+00 :DIRP : |BROYD|= 0.695D-05 |PRATT|= 0.232D-05 ANGLE= 43.9 DEGREES :DIRB : |BROYD|= 0.299D-04 |PRATT|= 0.793D-05 ANGLE= 34.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0010989 :CTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989011 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17735.873789 ------- Ce_gamma.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25214E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441557E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441557E-04 :DEN : DENSITY INTEGRALS = -6788.398605 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.40313 -2.40313 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.32706 -2.40313 -0.92393 v5,v5c,v5x -3.32706 -2.40313 -0.92393 :VZERY:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 :VZERX:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9350 E(BOTTOM)= -2.360 E(TOP)= -1.510 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.5900 E(BOTTOM)= -1.280 E(TOP)= 0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6750 E(BOTTOM)= 0.510 E(TOP)= 0.840 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.9051883 -0.5847432 -0.5847432 -0.5847432 0.3886061 :EIG00006: 0.6679503 0.6943415 0.6943415 0.6943415 0.7356639 :EIG00011: 0.7356639 0.7356639 0.7523970 0.7523970 0.7523970 :EIG00016: 0.9392124 0.9392124 1.3480118 1.5825457 1.5825457 :EIG00021: 1.5825457 1.6659809 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.9051883 -1.9051883 -0.7146685 -0.7146685 -0.5200135 -0.5200135 -0.5200135 -0.5200135 0.3886061 0.3886061 0.6659674 0.6659674 0.6867502 0.6867502 0.6867502 0.6867502 0.7041324 0.7041324 0.7339259 0.7339259 0.7401492 0.7401492 0.7401492 0.7401492 0.7489323 0.7489323 0.7489323 0.7489323 0.7585251 0.7585251 0.9396130 0.9396130 0.9396130 0.9396130 1.3480766 1.3480766 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.769620 -0.714669 1.00000000 :BAN00005: 5 -0.604656 -0.520014 1.00000000 :BAN00006: 6 -0.604656 -0.520014 1.00000000 :BAN00007: 7 -0.576432 -0.520014 1.00000000 :BAN00008: 8 -0.576432 -0.520014 1.00000000 :BAN00009: 9 0.388606 0.600928 1.00000000 :BAN00010: 10 0.388606 0.600928 1.00000000 :BAN00011: 11 0.529125 0.671030 0.94292622 :BAN00012: 12 0.529125 0.671030 0.94292622 :BAN00013: 13 0.646236 0.686972 0.05707378 :BAN00014: 14 0.646236 0.686972 0.05707378 :BAN00015: 15 0.675353 0.689479 0.00000000 :BAN00016: 16 0.675353 0.689479 0.00000000 :BAN00017: 17 0.687070 0.706652 0.00000000 :BAN00018: 18 0.687070 0.706652 0.00000000 :BAN00019: 19 0.696834 0.733926 0.00000000 Energy to separate low and high energystates: 0.33861 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.15414 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.64062 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.999636 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0103 5.2725 0.7286 0.9876 0.0000 0.0000 0.0000 0.2722 0.4879 0.0000 0.0000 0.0000 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: 1.9121 -1.8891 5.1913 -0.6327 0.0021 -0.6375 0.0006 -0.6211 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: 0.0982 0.5281 0.0812 0.5674 0.7265 0.5715 0.9871 0.6714 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -10.390897511 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.208051698 Ry :2S 001: 2S -472.207745176 Ry :2PP001: 2P* -445.746725833 Ry :2P 001: 2P -412.921398943 Ry :3S 001: 3S -100.820771094 Ry :3PP001: 3P* -89.621152176 Ry :3P 001: 3P -83.170305818 Ry :3DD001: 3D* -63.600648808 Ry :3D 001: 3D -62.215522362 Ry :4S 001: 4S -19.525520449 Ry :4PP001: 4P* -15.366504095 Ry :4P 001: 4P -13.981276867 Ry :4DD001: 4D* -7.155988241 Ry :4D 001: 4D -6.913291276 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 571.197663 0.000000 595355.247853 595926.445517 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0003632 :NTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989035 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0010989 :OTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989011 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000022 :DIS : CHARGE DISTANCE ( 0.0000022 for atom 1 spin 1) 0.0000022 :BIG check (qbig,qrms,qtot) 0.723D-06 0.153D-05 0.217D-05 ****************************************************** * 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 4.68983 DISTAN 0.0000001 :CHARG: CLM CHARGE TOTAL 5.97147 DISTAN 0.0000004 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.628D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 0.9856 Expected 0.4292 Next 0.5718 All 0.6957 :INFO : Bounds 0.287D+00 0.200D+00 0.175D+00 0.175D+00 :DIRM : MEMORY 8/8 RESCALE 6.275 RED 0.986 PRED 0.429 NEXT 0.572 :INFO : DMIXM and Projections 0.175D+00 0.572D+00 :DIRP : |BROYD|= 0.345D-05 |PRATT|= 0.210D-05 ANGLE= 42.4 DEGREES :DIRB : |BROYD|= 0.878D-05 |PRATT|= 0.476D-05 ANGLE= 35.2 DEGREES MSEC1 MIXING SCHEME WITH 0.175 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0010982 :CTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989018 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17735.873800 ------- Ce_gamma.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25214E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441436E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441436E-04 :DEN : DENSITY INTEGRALS = -6788.398650 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.40313 -2.40313 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.32706 -2.40313 -0.92393 v5,v5c,v5x -3.32706 -2.40313 -0.92393 :VZERY:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 :VZERX:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9350 E(BOTTOM)= -2.360 E(TOP)= -1.510 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.5900 E(BOTTOM)= -1.280 E(TOP)= 0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6750 E(BOTTOM)= 0.510 E(TOP)= 0.840 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.9051879 -0.5847429 -0.5847429 -0.5847429 0.3886061 :EIG00006: 0.6679508 0.6943421 0.6943421 0.6943421 0.7356646 :EIG00011: 0.7356646 0.7356646 0.7523970 0.7523970 0.7523970 :EIG00016: 0.9392126 0.9392126 1.3480120 1.5825458 1.5825458 :EIG00021: 1.5825458 1.6659809 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.9051879 -1.9051879 -0.7146682 -0.7146682 -0.5200132 -0.5200132 -0.5200132 -0.5200132 0.3886061 0.3886061 0.6659679 0.6659679 0.6867509 0.6867509 0.6867509 0.6867509 0.7041331 0.7041331 0.7339265 0.7339265 0.7401499 0.7401499 0.7401499 0.7401499 0.7489324 0.7489324 0.7489324 0.7489324 0.7585252 0.7585252 0.9396132 0.9396132 0.9396132 0.9396132 1.3480767 1.3480767 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.769619 -0.714668 1.00000000 :BAN00005: 5 -0.604656 -0.520013 1.00000000 :BAN00006: 6 -0.604656 -0.520013 1.00000000 :BAN00007: 7 -0.576432 -0.520013 1.00000000 :BAN00008: 8 -0.576432 -0.520013 1.00000000 :BAN00009: 9 0.388606 0.600928 1.00000000 :BAN00010: 10 0.388606 0.600928 1.00000000 :BAN00011: 11 0.529125 0.671030 0.94292593 :BAN00012: 12 0.529125 0.671030 0.94292593 :BAN00013: 13 0.646236 0.686972 0.05707407 :BAN00014: 14 0.646236 0.686972 0.05707407 :BAN00015: 15 0.675353 0.689479 0.00000000 :BAN00016: 16 0.675353 0.689479 0.00000000 :BAN00017: 17 0.687071 0.706653 0.00000000 :BAN00018: 18 0.687071 0.706653 0.00000000 :BAN00019: 19 0.696834 0.733927 0.00000000 Energy to separate low and high energystates: 0.33861 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.15414 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.64062 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.999637 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0103 5.2725 0.7286 0.9876 0.0000 0.0000 0.0000 0.2722 0.4879 0.0000 0.0000 0.0000 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: 1.9121 -1.8891 5.1913 -0.6327 0.0021 -0.6375 0.0006 -0.6211 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: 0.0982 0.5281 0.0812 0.5674 0.7265 0.5715 0.9871 0.6714 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -10.390890730 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.208050977 Ry :2S 001: 2S -472.207744325 Ry :2PP001: 2P* -445.746725008 Ry :2P 001: 2P -412.921398109 Ry :3S 001: 3S -100.820770085 Ry :3PP001: 3P* -89.621151174 Ry :3P 001: 3P -83.170304811 Ry :3DD001: 3D* -63.600647815 Ry :3D 001: 3D -62.215521367 Ry :4S 001: 4S -19.525519556 Ry :4PP001: 4P* -15.366503217 Ry :4P 001: 4P -13.981276007 Ry :4DD001: 4D* -7.155987420 Ry :4D 001: 4D -6.913290462 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 571.197698 0.000000 595355.247852 595926.445550 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0003629 :NTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989038 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0010982 :OTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989018 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000020 :DIS : CHARGE DISTANCE ( 0.0000020 for atom 1 spin 1) 0.0000020 :BIG check (qbig,qrms,qtot) 0.650D-06 0.138D-05 0.195D-05 ****************************************************** * 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 4.68983 DISTAN 0.0000001 :CHARG: CLM CHARGE TOTAL 5.97147 DISTAN 0.0000005 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.600D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.8911 Expected 0.5718 Next 0.5014 All 1.0724 :INFO : Bounds 0.163D+00 0.200D+00 0.199D+00 0.163D+00 :DIRM : MEMORY 8/8 RESCALE 6.001 RED 0.891 PRED 0.572 NEXT 0.501 :INFO : DMIXM and Projections 0.163D+00 0.501D+00 :DIRP : |BROYD|= 0.140D-05 |PRATT|= 0.911D-06 ANGLE= 63.8 DEGREES :DIRB : |BROYD|= 0.389D-05 |PRATT|= 0.472D-05 ANGLE= 47.8 DEGREES MSEC1 MIXING SCHEME WITH 0.163 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0010978 :CTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989022 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17735.873797 ------- Ce_gamma.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25214E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441464E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441464E-04 :DEN : DENSITY INTEGRALS = -6788.398663 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.40313 -2.40313 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.32706 -2.40313 -0.92393 v5,v5c,v5x -3.32706 -2.40313 -0.92393 :VZERY:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 :VZERX:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9350 E(BOTTOM)= -2.360 E(TOP)= -1.510 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.5900 E(BOTTOM)= -1.280 E(TOP)= 0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6750 E(BOTTOM)= 0.510 E(TOP)= 0.840 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.9051878 -0.5847428 -0.5847428 -0.5847428 0.3886061 :EIG00006: 0.6679509 0.6943423 0.6943423 0.6943423 0.7356648 :EIG00011: 0.7356648 0.7356648 0.7523971 0.7523971 0.7523971 :EIG00016: 0.9392126 0.9392126 1.3480120 1.5825458 1.5825458 :EIG00021: 1.5825458 1.6659809 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.9051878 -1.9051878 -0.7146681 -0.7146681 -0.5200131 -0.5200131 -0.5200131 -0.5200131 0.3886061 0.3886061 0.6659681 0.6659681 0.6867510 0.6867510 0.6867510 0.6867510 0.7041332 0.7041332 0.7339267 0.7339267 0.7401501 0.7401501 0.7401501 0.7401501 0.7489324 0.7489324 0.7489324 0.7489324 0.7585252 0.7585252 0.9396132 0.9396132 0.9396132 0.9396132 1.3480768 1.3480768 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.769619 -0.714668 1.00000000 :BAN00005: 5 -0.604656 -0.520013 1.00000000 :BAN00006: 6 -0.604656 -0.520013 1.00000000 :BAN00007: 7 -0.576432 -0.520013 1.00000000 :BAN00008: 8 -0.576432 -0.520013 1.00000000 :BAN00009: 9 0.388606 0.600929 1.00000000 :BAN00010: 10 0.388606 0.600929 1.00000000 :BAN00011: 11 0.529125 0.671031 0.94292587 :BAN00012: 12 0.529125 0.671031 0.94292587 :BAN00013: 13 0.646237 0.686973 0.05707413 :BAN00014: 14 0.646237 0.686973 0.05707413 :BAN00015: 15 0.675353 0.689479 0.00000000 :BAN00016: 16 0.675353 0.689479 0.00000000 :BAN00017: 17 0.687071 0.706653 0.00000000 :BAN00018: 18 0.687071 0.706653 0.00000000 :BAN00019: 19 0.696834 0.733927 0.00000000 Energy to separate low and high energystates: 0.33861 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.15414 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.64062 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.999637 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0103 5.2725 0.7286 0.9876 0.0000 0.0000 0.0000 0.2722 0.4879 0.0000 0.0000 0.0000 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: 1.9121 -1.8891 5.1913 -0.6327 0.0021 -0.6375 0.0006 -0.6211 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: 0.0982 0.5281 0.0812 0.5674 0.7265 0.5715 0.9871 0.6714 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -10.390887847 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.208050702 Ry :2S 001: 2S -472.207744024 Ry :2PP001: 2P* -445.746724710 Ry :2P 001: 2P -412.921397810 Ry :3S 001: 3S -100.820769782 Ry :3PP001: 3P* -89.621150871 Ry :3P 001: 3P -83.170304509 Ry :3DD001: 3D* -63.600647511 Ry :3D 001: 3D -62.215521062 Ry :4S 001: 4S -19.525519311 Ry :4PP001: 4P* -15.366502976 Ry :4P 001: 4P -13.981275770 Ry :4DD001: 4D* -7.155987192 Ry :4D 001: 4D -6.913290236 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 571.197662 0.000000 595355.247845 595926.445507 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0003628 :NTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989039 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0010978 :OTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989022 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000022 :DIS : CHARGE DISTANCE ( 0.0000022 for atom 1 spin 1) 0.0000022 :BIG check (qbig,qrms,qtot) 0.742D-06 0.157D-05 0.223D-05 ****************************************************** * 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 4.68983 DISTAN 0.0000001 :CHARG: CLM CHARGE TOTAL 5.97147 DISTAN 0.0000004 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.569D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 1.0591 Expected 0.5014 Next 0.4534 All 0.8772 :INFO : Bounds 0.186D+00 0.200D+00 0.221D+00 0.186D+00 :DIRM : MEMORY 8/8 RESCALE 5.690 RED 1.059 PRED 0.501 NEXT 0.453 :INFO : DMIXM and Projections 0.186D+00 0.453D+00 :DIRP : |BROYD|= 0.123D-05 |PRATT|= 0.121D-05 ANGLE= 55.2 DEGREES :DIRB : |BROYD|= 0.949D-05 |PRATT|= 0.471D-05 ANGLE= 33.8 DEGREES MSEC1 MIXING SCHEME WITH 0.186 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0010970 :CTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989030 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17735.873795 ------- Ce_gamma.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25214E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441456E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441456E-04 :DEN : DENSITY INTEGRALS = -6788.398725 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.40313 -2.40313 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.32706 -2.40313 -0.92393 v5,v5c,v5x -3.32706 -2.40313 -0.92393 :VZERY:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 :VZERX:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9350 E(BOTTOM)= -2.360 E(TOP)= -1.510 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.5900 E(BOTTOM)= -1.280 E(TOP)= 0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6750 E(BOTTOM)= 0.510 E(TOP)= 0.840 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.9051873 -0.5847424 -0.5847424 -0.5847424 0.3886062 :EIG00006: 0.6679517 0.6943431 0.6943431 0.6943431 0.7356657 :EIG00011: 0.7356657 0.7356657 0.7523972 0.7523972 0.7523972 :EIG00016: 0.9392128 0.9392128 1.3480122 1.5825459 1.5825459 :EIG00021: 1.5825459 1.6659808 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.9051873 -1.9051873 -0.7146677 -0.7146677 -0.5200128 -0.5200128 -0.5200128 -0.5200128 0.3886062 0.3886062 0.6659688 0.6659688 0.6867519 0.6867519 0.6867519 0.6867519 0.7041340 0.7041340 0.7339276 0.7339276 0.7401510 0.7401510 0.7401510 0.7401510 0.7489325 0.7489325 0.7489325 0.7489325 0.7585253 0.7585253 0.9396134 0.9396134 0.9396134 0.9396134 1.3480769 1.3480769 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.769619 -0.714668 1.00000000 :BAN00005: 5 -0.604655 -0.520013 1.00000000 :BAN00006: 6 -0.604655 -0.520013 1.00000000 :BAN00007: 7 -0.576431 -0.520013 1.00000000 :BAN00008: 8 -0.576431 -0.520013 1.00000000 :BAN00009: 9 0.388606 0.600929 1.00000000 :BAN00010: 10 0.388606 0.600929 1.00000000 :BAN00011: 11 0.529126 0.671031 0.94292550 :BAN00012: 12 0.529126 0.671031 0.94292550 :BAN00013: 13 0.646237 0.686974 0.05707450 :BAN00014: 14 0.646237 0.686974 0.05707450 :BAN00015: 15 0.675354 0.689480 0.00000000 :BAN00016: 16 0.675354 0.689480 0.00000000 :BAN00017: 17 0.687072 0.706654 0.00000000 :BAN00018: 18 0.687072 0.706654 0.00000000 :BAN00019: 19 0.696835 0.733928 0.00000000 Energy to separate low and high energystates: 0.33861 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.15414 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.64062 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.999633 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0103 5.2725 0.7286 0.9876 0.0000 0.0000 0.0000 0.2722 0.4879 0.0000 0.0000 0.0000 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: 1.9121 -1.8891 5.1913 -0.6327 0.0021 -0.6375 0.0006 -0.6211 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: 0.0982 0.5281 0.0812 0.5674 0.7265 0.5715 0.9871 0.6714 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 11.999998 :SUM : SUM OF EIGENVALUES = -10.390882830 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.208049576 Ry :2S 001: 2S -472.207742796 Ry :2PP001: 2P* -445.746723504 Ry :2P 001: 2P -412.921396595 Ry :3S 001: 3S -100.820768404 Ry :3PP001: 3P* -89.621149499 Ry :3P 001: 3P -83.170303133 Ry :3DD001: 3D* -63.600646150 Ry :3D 001: 3D -62.215519700 Ry :4S 001: 4S -19.525518078 Ry :4PP001: 4P* -15.366501763 Ry :4P 001: 4P -13.981274583 Ry :4DD001: 4D* -7.155986061 Ry :4D 001: 4D -6.913289114 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 571.197551 0.000000 595355.247827 595926.445379 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0003644 :NTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989004 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99926 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0010970 :OTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989030 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000024 :DIS : CHARGE DISTANCE ( 0.0000024 for atom 1 spin 1) 0.0000024 :BIG check (qbig,qrms,qtot) 0.795D-06 0.169D-05 0.238D-05 ****************************************************** * 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 4.68983 DISTAN 0.0000001 :CHARG: CLM CHARGE TOTAL 5.97147 DISTAN 0.0000004 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.525D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 1.3595 Expected 0.4534 Next 0.3918 All 1.1658 :INFO : Bounds 0.159D+00 0.200D+00 0.255D+00 0.159D+00 :DIRM : MEMORY 8/8 RESCALE 5.254 RED 1.360 PRED 0.453 NEXT 0.392 :INFO : DMIXM and Projections 0.159D+00 0.392D+00 :DIRP : |BROYD|= 0.128D-05 |PRATT|= 0.148D-05 ANGLE= 76.6 DEGREES :DIRB : |BROYD|= 0.493D-05 |PRATT|= 0.469D-05 ANGLE= 44.6 DEGREES MSEC1 MIXING SCHEME WITH 0.159 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0010974 :CTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989026 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17735.873794 ------- Ce_gamma.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25214E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441453E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441453E-04 :DEN : DENSITY INTEGRALS = -6788.398696 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.40313 -2.40313 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.32706 -2.40313 -0.92393 v5,v5c,v5x -3.32706 -2.40313 -0.92393 :VZERY:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 :VZERX:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9350 E(BOTTOM)= -2.360 E(TOP)= -1.510 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.5900 E(BOTTOM)= -1.280 E(TOP)= 0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6750 E(BOTTOM)= 0.510 E(TOP)= 0.840 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.9051875 -0.5847426 -0.5847426 -0.5847426 0.3886062 :EIG00006: 0.6679513 0.6943427 0.6943427 0.6943427 0.7356652 :EIG00011: 0.7356652 0.7356652 0.7523972 0.7523972 0.7523972 :EIG00016: 0.9392127 0.9392127 1.3480121 1.5825459 1.5825459 :EIG00021: 1.5825459 1.6659809 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.9051875 -1.9051875 -0.7146679 -0.7146679 -0.5200129 -0.5200129 -0.5200129 -0.5200129 0.3886062 0.3886062 0.6659684 0.6659684 0.6867515 0.6867515 0.6867515 0.6867515 0.7041336 0.7041336 0.7339272 0.7339272 0.7401505 0.7401505 0.7401505 0.7401505 0.7489325 0.7489325 0.7489325 0.7489325 0.7585253 0.7585253 0.9396133 0.9396133 0.9396133 0.9396133 1.3480769 1.3480769 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.769619 -0.714668 1.00000000 :BAN00005: 5 -0.604655 -0.520013 1.00000000 :BAN00006: 6 -0.604655 -0.520013 1.00000000 :BAN00007: 7 -0.576431 -0.520013 1.00000000 :BAN00008: 8 -0.576431 -0.520013 1.00000000 :BAN00009: 9 0.388606 0.600929 1.00000000 :BAN00010: 10 0.388606 0.600929 1.00000000 :BAN00011: 11 0.529126 0.671031 0.94292570 :BAN00012: 12 0.529126 0.671031 0.94292570 :BAN00013: 13 0.646237 0.686973 0.05707430 :BAN00014: 14 0.646237 0.686973 0.05707430 :BAN00015: 15 0.675354 0.689480 0.00000000 :BAN00016: 16 0.675354 0.689480 0.00000000 :BAN00017: 17 0.687071 0.706654 0.00000000 :BAN00018: 18 0.687071 0.706654 0.00000000 :BAN00019: 19 0.696835 0.733927 0.00000000 Energy to separate low and high energystates: 0.33861 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.15414 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.64062 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.999635 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0103 5.2725 0.7286 0.9876 0.0000 0.0000 0.0000 0.2722 0.4879 0.0000 0.0000 0.0000 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: 1.9121 -1.8891 5.1913 -0.6327 0.0021 -0.6375 0.0006 -0.6211 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: 0.0982 0.5281 0.0812 0.5674 0.7265 0.5715 0.9871 0.6714 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -10.390882959 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.208050053 Ry :2S 001: 2S -472.207743340 Ry :2PP001: 2P* -445.746724034 Ry :2P 001: 2P -412.921397131 Ry :3S 001: 3S -100.820769057 Ry :3PP001: 3P* -89.621150147 Ry :3P 001: 3P -83.170303785 Ry :3DD001: 3D* -63.600646789 Ry :3D 001: 3D -62.215520340 Ry :4S 001: 4S -19.525518680 Ry :4PP001: 4P* -15.366502355 Ry :4P 001: 4P -13.981275163 Ry :4DD001: 4D* -7.155986614 Ry :4D 001: 4D -6.913289662 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 571.197639 0.000000 595355.247829 595926.445467 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0003642 :NTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989025 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0010974 :OTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989026 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000008 :DIS : CHARGE DISTANCE ( 0.0000008 for atom 1 spin 1) 0.0000008 :BIG check (qbig,qrms,qtot) 0.262D-06 0.555D-06 0.785D-06 ****************************************************** * 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 4.68983 DISTAN 0.0000001 :CHARG: CLM CHARGE TOTAL 5.97147 DISTAN 0.0000003 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.7482 Expected 0.3918 Next 0.4886 All 0.6872 :INFO : Bounds 0.232D+00 0.200D+00 0.205D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.799 RED 0.748 PRED 0.392 NEXT 0.489 :INFO : DMIXM and Projections 0.200D+00 0.489D+00 :DIRP : |BROYD|= 0.361D-06 |PRATT|= 0.138D-05 ANGLE= 88.5 DEGREES :DIRB : |BROYD|= 0.743D-05 |PRATT|= 0.401D-05 ANGLE= 99.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0010970 :CTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989030 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17735.873792 ------- Ce_gamma.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25214E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441463E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441463E-04 :DEN : DENSITY INTEGRALS = -6788.398740 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.40313 -2.40313 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.32706 -2.40313 -0.92393 v5,v5c,v5x -3.32706 -2.40313 -0.92393 :VZERY:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 :VZERX:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9350 E(BOTTOM)= -2.360 E(TOP)= -1.510 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.5900 E(BOTTOM)= -1.280 E(TOP)= 0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6750 E(BOTTOM)= 0.510 E(TOP)= 0.840 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.9051872 -0.5847423 -0.5847423 -0.5847423 0.3886062 :EIG00006: 0.6679519 0.6943433 0.6943433 0.6943433 0.7356659 :EIG00011: 0.7356659 0.7356659 0.7523972 0.7523972 0.7523972 :EIG00016: 0.9392129 0.9392129 1.3480122 1.5825460 1.5825460 :EIG00021: 1.5825460 1.6659808 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.9051872 -1.9051872 -0.7146676 -0.7146676 -0.5200127 -0.5200127 -0.5200127 -0.5200127 0.3886062 0.3886062 0.6659690 0.6659690 0.6867521 0.6867521 0.6867521 0.6867521 0.7041342 0.7041342 0.7339279 0.7339279 0.7401512 0.7401512 0.7401512 0.7401512 0.7489326 0.7489326 0.7489326 0.7489326 0.7585254 0.7585254 0.9396135 0.9396135 0.9396135 0.9396135 1.3480770 1.3480770 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.769619 -0.714668 1.00000000 :BAN00005: 5 -0.604655 -0.520013 1.00000000 :BAN00006: 6 -0.604655 -0.520013 1.00000000 :BAN00007: 7 -0.576431 -0.520013 1.00000000 :BAN00008: 8 -0.576431 -0.520013 1.00000000 :BAN00009: 9 0.388606 0.600929 1.00000000 :BAN00010: 10 0.388606 0.600929 1.00000000 :BAN00011: 11 0.529126 0.671032 0.94292541 :BAN00012: 12 0.529126 0.671032 0.94292541 :BAN00013: 13 0.646237 0.686974 0.05707459 :BAN00014: 14 0.646237 0.686974 0.05707459 :BAN00015: 15 0.675354 0.689480 0.00000000 :BAN00016: 16 0.675354 0.689480 0.00000000 :BAN00017: 17 0.687072 0.706654 0.00000000 :BAN00018: 18 0.687072 0.706654 0.00000000 :BAN00019: 19 0.696835 0.733928 0.00000000 Energy to separate low and high energystates: 0.33861 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.15414 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.64062 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.999635 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0103 5.2725 0.7286 0.9876 0.0000 0.0000 0.0000 0.2722 0.4879 0.0000 0.0000 0.0000 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: 1.9121 -1.8891 5.1913 -0.6327 0.0021 -0.6375 0.0006 -0.6211 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: 0.0982 0.5281 0.0812 0.5674 0.7265 0.5715 0.9871 0.6714 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -10.390879763 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.208049310 Ry :2S 001: 2S -472.207742505 Ry :2PP001: 2P* -445.746723220 Ry :2P 001: 2P -412.921396309 Ry :3S 001: 3S -100.820768061 Ry :3PP001: 3P* -89.621149159 Ry :3P 001: 3P -83.170302791 Ry :3DD001: 3D* -63.600645814 Ry :3D 001: 3D -62.215519363 Ry :4S 001: 4S -19.525517759 Ry :4PP001: 4P* -15.366501449 Ry :4P 001: 4P -13.981274275 Ry :4DD001: 4D* -7.155985768 Ry :4D 001: 4D -6.913288823 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 571.197730 0.000000 595355.247826 595926.445556 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0003648 :NTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989020 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0010970 :OTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989030 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000012 :DIS : CHARGE DISTANCE ( 0.0000012 for atom 1 spin 1) 0.0000012 :BIG check (qbig,qrms,qtot) 0.402D-06 0.853D-06 0.121D-05 ****************************************************** * 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 4.68983 DISTAN 0.0000001 :CHARG: CLM CHARGE TOTAL 5.97147 DISTAN 0.0000003 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.8050 Expected 0.4886 Next 0.4247 All 0.9297 :INFO : Bounds 0.215D+00 0.200D+00 0.235D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.659 RED 0.805 PRED 0.489 NEXT 0.425 :INFO : DMIXM and Projections 0.200D+00 0.425D+00 :DIRP : |BROYD|= 0.112D-05 |PRATT|= 0.815D-06 ANGLE= 151.4 DEGREES :DIRB : |BROYD|= 0.308D-05 |PRATT|= 0.372D-05 ANGLE= 84.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0010970 :CTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989030 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17735.873792 ------- Ce_gamma.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25214E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441496E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441496E-04 :DEN : DENSITY INTEGRALS = -6788.398746 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.40313 -2.40313 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.32706 -2.40313 -0.92393 v5,v5c,v5x -3.32706 -2.40313 -0.92393 :VZERY:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 :VZERX:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9350 E(BOTTOM)= -2.360 E(TOP)= -1.510 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.5900 E(BOTTOM)= -1.280 E(TOP)= 0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6750 E(BOTTOM)= 0.510 E(TOP)= 0.840 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.9051872 -0.5847423 -0.5847423 -0.5847423 0.3886062 :EIG00006: 0.6679519 0.6943434 0.6943434 0.6943434 0.7356660 :EIG00011: 0.7356660 0.7356660 0.7523973 0.7523973 0.7523973 :EIG00016: 0.9392129 0.9392129 1.3480123 1.5825460 1.5825460 :EIG00021: 1.5825460 1.6659808 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.9051872 -1.9051872 -0.7146676 -0.7146676 -0.5200126 -0.5200126 -0.5200126 -0.5200126 0.3886062 0.3886062 0.6659690 0.6659690 0.6867521 0.6867521 0.6867521 0.6867521 0.7041343 0.7041343 0.7339279 0.7339279 0.7401513 0.7401513 0.7401513 0.7401513 0.7489326 0.7489326 0.7489326 0.7489326 0.7585254 0.7585254 0.9396135 0.9396135 0.9396135 0.9396135 1.3480770 1.3480770 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.769619 -0.714668 1.00000000 :BAN00005: 5 -0.604655 -0.520013 1.00000000 :BAN00006: 6 -0.604655 -0.520013 1.00000000 :BAN00007: 7 -0.576431 -0.520013 1.00000000 :BAN00008: 8 -0.576431 -0.520013 1.00000000 :BAN00009: 9 0.388606 0.600929 1.00000000 :BAN00010: 10 0.388606 0.600929 1.00000000 :BAN00011: 11 0.529126 0.671032 0.94292539 :BAN00012: 12 0.529126 0.671032 0.94292539 :BAN00013: 13 0.646237 0.686974 0.05707461 :BAN00014: 14 0.646237 0.686974 0.05707461 :BAN00015: 15 0.675354 0.689481 0.00000000 :BAN00016: 16 0.675354 0.689481 0.00000000 :BAN00017: 17 0.687072 0.706654 0.00000000 :BAN00018: 18 0.687072 0.706654 0.00000000 :BAN00019: 19 0.696835 0.733928 0.00000000 Energy to separate low and high energystates: 0.33861 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.15414 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.64062 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.999637 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0103 5.2725 0.7286 0.9876 0.0000 0.0000 0.0000 0.2722 0.4879 0.0000 0.0000 0.0000 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: 1.9121 -1.8891 5.1913 -0.6327 0.0021 -0.6375 0.0006 -0.6211 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: 0.0982 0.5281 0.0812 0.5674 0.7265 0.5715 0.9871 0.6714 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -10.390873924 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.208049187 Ry :2S 001: 2S -472.207742393 Ry :2PP001: 2P* -445.746723106 Ry :2P 001: 2P -412.921396196 Ry :3S 001: 3S -100.820767955 Ry :3PP001: 3P* -89.621149052 Ry :3P 001: 3P -83.170302685 Ry :3DD001: 3D* -63.600645708 Ry :3D 001: 3D -62.215519257 Ry :4S 001: 4S -19.525517657 Ry :4PP001: 4P* -15.366501349 Ry :4P 001: 4P -13.981274177 Ry :4DD001: 4D* -7.155985676 Ry :4D 001: 4D -6.913288731 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 571.197376 0.000000 595355.247820 595926.445196 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0003626 :NTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989041 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0010970 :OTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989030 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000013 :DIS : CHARGE DISTANCE ( 0.0000013 for atom 1 spin 1) 0.0000013 :BIG check (qbig,qrms,qtot) 0.427D-06 0.905D-06 0.128D-05 ****************************************************** * 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 4.68983 DISTAN 0.0000002 :CHARG: CLM CHARGE TOTAL 5.97147 DISTAN 0.0000002 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 2.3034 Expected 0.4247 Next 0.4581 All 1.0048 :INFO : Bounds 0.200D+00 0.200D+00 0.218D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.932 RED 2.303 PRED 0.425 NEXT 0.458 :INFO : DMIXM and Projections 0.200D+00 0.458D+00 :DIRP : |BROYD|= 0.999D-06 |PRATT|= 0.217D-05 ANGLE= 59.1 DEGREES :DIRB : |BROYD|= 0.428D-05 |PRATT|= 0.371D-05 ANGLE= 68.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0010966 :CTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989034 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17735.873787 ------- Ce_gamma.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25214E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441470E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441470E-04 :DEN : DENSITY INTEGRALS = -6788.398765 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.40313 -2.40313 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.32706 -2.40313 -0.92393 v5,v5c,v5x -3.32706 -2.40313 -0.92393 :VZERY:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 :VZERX:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9350 E(BOTTOM)= -2.360 E(TOP)= -1.510 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.5900 E(BOTTOM)= -1.280 E(TOP)= 0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6750 E(BOTTOM)= 0.510 E(TOP)= 0.840 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.9051870 -0.5847421 -0.5847421 -0.5847421 0.3886062 :EIG00006: 0.6679521 0.6943437 0.6943437 0.6943437 0.7356663 :EIG00011: 0.7356663 0.7356663 0.7523973 0.7523973 0.7523973 :EIG00016: 0.9392129 0.9392129 1.3480123 1.5825460 1.5825460 :EIG00021: 1.5825460 1.6659808 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.9051870 -1.9051870 -0.7146674 -0.7146674 -0.5200125 -0.5200125 -0.5200125 -0.5200125 0.3886062 0.3886062 0.6659693 0.6659693 0.6867524 0.6867524 0.6867524 0.6867524 0.7041346 0.7041346 0.7339282 0.7339282 0.7401516 0.7401516 0.7401516 0.7401516 0.7489326 0.7489326 0.7489326 0.7489326 0.7585254 0.7585254 0.9396135 0.9396135 0.9396135 0.9396135 1.3480771 1.3480771 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.769619 -0.714667 1.00000000 :BAN00005: 5 -0.604655 -0.520012 1.00000000 :BAN00006: 6 -0.604655 -0.520012 1.00000000 :BAN00007: 7 -0.576431 -0.520012 1.00000000 :BAN00008: 8 -0.576431 -0.520012 1.00000000 :BAN00009: 9 0.388606 0.600929 1.00000000 :BAN00010: 10 0.388606 0.600929 1.00000000 :BAN00011: 11 0.529126 0.671032 0.94292528 :BAN00012: 12 0.529126 0.671032 0.94292528 :BAN00013: 13 0.646237 0.686974 0.05707472 :BAN00014: 14 0.646237 0.686974 0.05707472 :BAN00015: 15 0.675354 0.689481 0.00000000 :BAN00016: 16 0.675354 0.689481 0.00000000 :BAN00017: 17 0.687072 0.706655 0.00000000 :BAN00018: 18 0.687072 0.706655 0.00000000 :BAN00019: 19 0.696836 0.733928 0.00000000 Energy to separate low and high energystates: 0.33861 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.15414 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.64062 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.999636 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0103 5.2725 0.7286 0.9876 0.0000 0.0000 0.0000 0.2722 0.4879 0.0000 0.0000 0.0000 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: 1.9121 -1.8891 5.1913 -0.6327 0.0021 -0.6375 0.0006 -0.6211 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: 0.0982 0.5281 0.0812 0.5674 0.7265 0.5715 0.9871 0.6714 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -10.390875243 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.208048885 Ry :2S 001: 2S -472.207742029 Ry :2PP001: 2P* -445.746722754 Ry :2P 001: 2P -412.921395839 Ry :3S 001: 3S -100.820767526 Ry :3PP001: 3P* -89.621148625 Ry :3P 001: 3P -83.170302257 Ry :3DD001: 3D* -63.600645284 Ry :3D 001: 3D -62.215518833 Ry :4S 001: 4S -19.525517274 Ry :4PP001: 4P* -15.366500972 Ry :4P 001: 4P -13.981273807 Ry :4DD001: 4D* -7.155985320 Ry :4D 001: 4D -6.913288378 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 571.197616 0.000000 595355.247821 595926.445437 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0003640 :NTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989027 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0010966 :OTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989034 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000013 :DIS : CHARGE DISTANCE ( 0.0000013 for atom 1 spin 1) 0.0000013 :BIG check (qbig,qrms,qtot) 0.450D-06 0.955D-06 0.135D-05 ****************************************************** * 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 4.68984 DISTAN 0.0000001 :CHARG: CLM CHARGE TOTAL 5.97147 DISTAN 0.0000004 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 1.2769 Expected 0.4581 Next 0.2889 All 1.4620 :INFO : Bounds 0.137D+00 0.200D+00 0.346D+00 0.137D+00 :DIRM : MEMORY 8/8 RESCALE 3.872 RED 1.277 PRED 0.458 NEXT 0.289 :INFO : DMIXM and Projections 0.137D+00 0.289D+00 :DIRP : |BROYD|= 0.179D-05 |PRATT|= 0.466D-06 ANGLE= 79.5 DEGREES :DIRB : |BROYD|= 0.125D-04 |PRATT|= 0.369D-05 ANGLE= 92.7 DEGREES MSEC1 MIXING SCHEME WITH 0.137 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0010955 :CTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989045 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17735.873790 ------- Ce_gamma.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25214E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441360E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441360E-04 :DEN : DENSITY INTEGRALS = -6788.398844 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.40313 -2.40313 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.32706 -2.40313 -0.92393 v5,v5c,v5x -3.32706 -2.40313 -0.92393 :VZERY:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 :VZERX:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9350 E(BOTTOM)= -2.360 E(TOP)= -1.510 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.5900 E(BOTTOM)= -1.280 E(TOP)= 0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6750 E(BOTTOM)= 0.510 E(TOP)= 0.840 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.9051864 -0.5847416 -0.5847416 -0.5847416 0.3886063 :EIG00006: 0.6679531 0.6943447 0.6943447 0.6943447 0.7356674 :EIG00011: 0.7356674 0.7356674 0.7523974 0.7523974 0.7523974 :EIG00016: 0.9392132 0.9392132 1.3480125 1.5825462 1.5825462 :EIG00021: 1.5825462 1.6659808 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.9051864 -1.9051864 -0.7146669 -0.7146669 -0.5200120 -0.5200120 -0.5200120 -0.5200120 0.3886063 0.3886063 0.6659702 0.6659702 0.6867535 0.6867535 0.6867535 0.6867535 0.7041356 0.7041356 0.7339294 0.7339294 0.7401527 0.7401527 0.7401527 0.7401527 0.7489328 0.7489328 0.7489328 0.7489328 0.7585256 0.7585256 0.9396138 0.9396138 0.9396138 0.9396138 1.3480773 1.3480773 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.769618 -0.714667 1.00000000 :BAN00005: 5 -0.604655 -0.520012 1.00000000 :BAN00006: 6 -0.604655 -0.520012 1.00000000 :BAN00007: 7 -0.576431 -0.520012 1.00000000 :BAN00008: 8 -0.576431 -0.520012 1.00000000 :BAN00009: 9 0.388606 0.600929 1.00000000 :BAN00010: 10 0.388606 0.600929 1.00000000 :BAN00011: 11 0.529126 0.671033 0.94292477 :BAN00012: 12 0.529126 0.671033 0.94292477 :BAN00013: 13 0.646238 0.686975 0.05707523 :BAN00014: 14 0.646238 0.686975 0.05707523 :BAN00015: 15 0.675355 0.689482 0.00000000 :BAN00016: 16 0.675355 0.689482 0.00000000 :BAN00017: 17 0.687073 0.706656 0.00000000 :BAN00018: 18 0.687073 0.706656 0.00000000 :BAN00019: 19 0.696837 0.733929 0.00000000 Energy to separate low and high energystates: 0.33861 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.15414 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.64062 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.999629 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0103 5.2725 0.7286 0.9876 0.0000 0.0000 0.0000 0.2722 0.4879 0.0000 0.0000 0.0000 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: 1.9121 -1.8891 5.1913 -0.6327 0.0021 -0.6375 0.0006 -0.6211 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: 0.0982 0.5281 0.0812 0.5674 0.7265 0.5715 0.9871 0.6714 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 11.999991 :SUM : SUM OF EIGENVALUES = -10.390874016 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.208047541 Ry :2S 001: 2S -472.207740508 Ry :2PP001: 2P* -445.746721271 Ry :2P 001: 2P -412.921394342 Ry :3S 001: 3S -100.820765748 Ry :3PP001: 3P* -89.621146859 Ry :3P 001: 3P -83.170300483 Ry :3DD001: 3D* -63.600643537 Ry :3D 001: 3D -62.215517082 Ry :4S 001: 4S -19.525515670 Ry :4PP001: 4P* -15.366499394 Ry :4P 001: 4P -13.981272262 Ry :4DD001: 4D* -7.155983848 Ry :4D 001: 4D -6.913286917 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 571.197493 0.000000 595355.247811 595926.445305 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0003622 :NTO001: TOTAL CHARGE IN SPHERE 1 = 54.9988957 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99926 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0010955 :OTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989045 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000066 :DIS : CHARGE DISTANCE ( 0.0000066 for atom 1 spin 1) 0.0000066 :BIG check (qbig,qrms,qtot) 0.220D-05 0.467D-05 0.660D-05 ****************************************************** * 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 4.68984 DISTAN 0.0000004 :CHARG: CLM CHARGE TOTAL 5.97147 DISTAN 0.0000010 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 4.6181 Expected 0.2889 Next 0.1183 All 2.3949 :INFO : Bounds 0.684D-01 0.200D+00 0.845D+00 0.684D-01 :DIRM : MEMORY 8/8 RESCALE 3.728 RED 4.618 PRED 0.289 NEXT 0.118 :INFO : DMIXM and Projections 0.684D-01 0.118D+00 :DIRP : |BROYD|= 0.102D-05 |PRATT|= 0.137D-05 ANGLE= 99.3 DEGREES :DIRB : |BROYD|= 0.369D-05 |PRATT|= 0.441D-05 ANGLE= 89.2 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0010958 :CTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989042 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17735.873794 ------- Ce_gamma.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25214E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441386E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441386E-04 :DEN : DENSITY INTEGRALS = -6788.398835 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.40313 -2.40313 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.32706 -2.40313 -0.92393 v5,v5c,v5x -3.32706 -2.40313 -0.92393 :VZERY:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 :VZERX:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 ------- Ce_gamma.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.9350 E(BOTTOM)= -2.360 E(TOP)= -1.510 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.5900 E(BOTTOM)= -1.280 E(TOP)= 0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6750 E(BOTTOM)= 0.510 E(TOP)= 0.840 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.44 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.9051864 -0.5847417 -0.5847417 -0.5847417 0.3886062 :EIG00006: 0.6679530 0.6943446 0.6943446 0.6943446 0.7356673 :EIG00011: 0.7356673 0.7356673 0.7523974 0.7523974 0.7523974 :EIG00016: 0.9392131 0.9392131 1.3480125 1.5825462 1.5825462 :EIG00021: 1.5825462 1.6659808 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_gamma.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.9051864 -1.9051864 -0.7146669 -0.7146669 -0.5200121 -0.5200121 -0.5200121 -0.5200121 0.3886062 0.3886062 0.6659702 0.6659702 0.6867534 0.6867534 0.6867534 0.6867534 0.7041355 0.7041355 0.7339293 0.7339293 0.7401526 0.7401526 0.7401526 0.7401526 0.7489327 0.7489327 0.7489327 0.7489327 0.7585256 0.7585256 0.9396137 0.9396137 0.9396137 0.9396137 1.3480773 1.3480773 ******************************************************** ------- Ce_gamma.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.769618 -0.714667 1.00000000 :BAN00005: 5 -0.604655 -0.520012 1.00000000 :BAN00006: 6 -0.604655 -0.520012 1.00000000 :BAN00007: 7 -0.576431 -0.520012 1.00000000 :BAN00008: 8 -0.576431 -0.520012 1.00000000 :BAN00009: 9 0.388606 0.600929 1.00000000 :BAN00010: 10 0.388606 0.600929 1.00000000 :BAN00011: 11 0.529126 0.671033 0.94292481 :BAN00012: 12 0.529126 0.671033 0.94292481 :BAN00013: 13 0.646238 0.686975 0.05707519 :BAN00014: 14 0.646238 0.686975 0.05707519 :BAN00015: 15 0.675355 0.689482 0.00000000 :BAN00016: 16 0.675355 0.689482 0.00000000 :BAN00017: 17 0.687073 0.706655 0.00000000 :BAN00018: 18 0.687073 0.706655 0.00000000 :BAN00019: 19 0.696837 0.733929 0.00000000 Energy to separate low and high energystates: 0.33861 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.15414 :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 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.64062 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.999641 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0103 5.2725 0.7286 0.9876 0.0000 0.0000 0.0000 0.2722 0.4879 0.0000 0.0000 0.0000 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: 1.9121 -1.8891 5.1913 -0.6327 0.0021 -0.6375 0.0006 -0.6211 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: 0.0982 0.5281 0.0812 0.5674 0.7265 0.5715 0.9871 0.6714 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000019 :SUM : SUM OF EIGENVALUES = -10.390844424 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_gamma.scfc -------- 1.ATOM Ce1 14 CORE STATES :1S 001: 1S -2956.208047727 Ry :2S 001: 2S -472.207740711 Ry :2PP001: 2P* -445.746721471 Ry :2P 001: 2P -412.921394544 Ry :3S 001: 3S -100.820765946 Ry :3PP001: 3P* -89.621147057 Ry :3P 001: 3P -83.170300680 Ry :3DD001: 3D* -63.600643737 Ry :3D 001: 3D -62.215517282 Ry :4S 001: 4S -19.525515823 Ry :4PP001: 4P* -15.366499545 Ry :4P 001: 4P -13.981272409 Ry :4DD001: 4D* -7.155983989 Ry :4D 001: 4D -6.913287058 Ry ------- Ce_gamma.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 571.197616 0.000000 595355.247817 595926.445433 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0003775 :NTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989077 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99929 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0010958 :OTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989042 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000061 :DIS : CHARGE DISTANCE ( 0.0000061 for atom 1 spin 1) 0.0000061 :BIG check (qbig,qrms,qtot) 0.203D-05 0.432D-05 0.610D-05 ****************************************************** * 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 4.68984 DISTAN 0.0000008 :CHARG: CLM CHARGE TOTAL 5.97147 DISTAN 0.0000007 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.323D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 1.7540 Expected 0.1183 Next 0.1354 All 0.9286 :INFO : Bounds 0.737D-01 0.200D+00 0.739D+00 0.737D-01 :DIRM : MEMORY 8/8 RESCALE 3.227 RED 1.754 PRED 0.118 NEXT 0.135 :INFO : DMIXM and Projections 0.737D-01 0.135D+00 :DIRP : |BROYD|= 0.951D-06 |PRATT|= 0.305D-05 ANGLE= 40.1 DEGREES :DIRB : |BROYD|= 0.572D-05 |PRATT|= 0.436D-05 ANGLE= 88.5 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0010963 :CTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989037 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17735.873763