------- Ce_alpha.scf0 -------- --------- :ITE022: 22. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43395E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3174976E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3174976E-03 :DEN : DENSITY INTEGRALS = -6795.942975 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.58072 -2.58072 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.55111 -2.58072 -0.97039 v5,v5c,v5x -3.55111 -2.58072 -0.97039 :VZERY:v0,v0c,v0x -0.76780 0.00000 -0.76780 v5,v5c,v5x -0.76780 0.00000 -0.76780 :VZERX:v0,v0c,v0x -0.76780 0.00000 -0.76780 v5,v5c,v5x -0.76780 0.00000 -0.76780 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7650 E(BOTTOM)= -2.190 E(TOP)= -1.340 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.4200 E(BOTTOM)= -1.110 E(TOP)= 0.270 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8200 E(BOTTOM)= 0.660 E(TOP)= 0.980 APW+lo :E2_0001: E( 2)= 0.4400 E(BOTTOM)= 0.440 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7567670 -0.3890415 -0.3890415 -0.3890415 0.5754962 :EIG00006: 0.7888958 0.8264110 0.8264110 0.8264110 0.8798579 :EIG00011: 0.8798579 0.8798579 0.9211429 0.9211429 0.9211429 :EIG00016: 1.1550980 1.1550980 1.5863970 1.8627574 1.8627574 :EIG00021: 1.8627574 1.9378390 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7567670 -1.7567670 -0.5236909 -0.5236909 -0.3219599 -0.3219599 -0.3219599 -0.3219599 0.5754962 0.5754962 0.7874126 0.7874126 0.8192865 0.8192865 0.8192865 0.8192865 0.8361858 0.8361858 0.8775540 0.8775540 0.8839218 0.8839218 0.8839218 0.8839218 0.9173882 0.9173882 0.9173882 0.9173882 0.9278758 0.9278758 1.1554862 1.1554862 1.1554862 1.1554862 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.620980 -0.523691 1.00000000 :BAN00005: 5 -0.458965 -0.321960 1.00000000 :BAN00006: 6 -0.458965 -0.321960 1.00000000 :BAN00007: 7 -0.415442 -0.321960 1.00000000 :BAN00008: 8 -0.415442 -0.321960 1.00000000 :BAN00009: 9 0.575496 0.760787 1.00000000 :BAN00010: 10 0.575496 0.760787 1.00000000 :BAN00011: 11 0.650743 0.816622 0.97045479 :BAN00012: 12 0.650743 0.816622 0.97045479 :BAN00013: 13 0.780077 0.833482 0.02954521 :BAN00014: 14 0.780077 0.833482 0.02954521 :BAN00015: 15 0.816672 0.836710 0.00000000 :BAN00016: 16 0.816672 0.836710 0.00000000 :BAN00017: 17 0.835643 0.852009 0.00000000 :BAN00018: 18 0.835643 0.852009 0.00000000 :BAN00019: 19 0.846390 0.877554 0.00000000 Energy to separate low and high energystates: 0.52550 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.29867 :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 = 0.80230 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.169506 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: 1.9129 -1.7224 5.1738 -0.4670 0.0066 -0.4679 0.0020 -0.4670 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1041 0.6956 0.0883 0.7283 0.8810 0.7166 0.9993 0.8107 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.567091700 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.078518907 Ry :2S 001: 2S -472.083169179 Ry :2PP001: 2P* -445.620841200 Ry :2P 001: 2P -412.795978900 Ry :3S 001: 3S -100.707022867 Ry :3PP001: 3P* -89.506958003 Ry :3P 001: 3P -83.056398698 Ry :3DD001: 3D* -63.485502572 Ry :3D 001: 3D -62.100523947 Ry :4S 001: 4S -19.402079999 Ry :4PP001: 4P* -15.241746397 Ry :4P 001: 4P -13.854892971 Ry :4DD001: 4D* -7.025965082 Ry :4D 001: 4D -6.782691377 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 575.524743 0.000000 595356.436737 595931.961480 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8304932 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.1687921 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99929 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9015898 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.0984102 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0865512 :DIS : CHARGE DISTANCE ( 0.0865512 for atom 1 spin 1) 0.0865512 :BIG check (qbig,qrms,qtot) 0.289D-01 0.612D-01 0.866D-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 4.14056 DISTAN 0.0016845 :CHARG: CLM CHARGE TOTAL 5.97399 DISTAN 0.0151931 :REDuction and DMIX in Broyd: 0.9411 0.1882 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8998303 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1001697 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.964985 ------- Ce_alpha.scf0 -------- --------- :ITE023: 23. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43385E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3107072E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3107072E-03 :DEN : DENSITY INTEGRALS = -6796.132803 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.57974 -2.57974 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.55019 -2.57974 -0.97045 v5,v5c,v5x -3.55019 -2.57974 -0.97045 :VZERY:v0,v0c,v0x -0.76770 0.00000 -0.76770 v5,v5c,v5x -0.76770 0.00000 -0.76770 :VZERX:v0,v0c,v0x -0.76770 0.00000 -0.76770 v5,v5c,v5x -0.76770 0.00000 -0.76770 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7650 E(BOTTOM)= -2.190 E(TOP)= -1.340 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.4200 E(BOTTOM)= -1.110 E(TOP)= 0.270 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8200 E(BOTTOM)= 0.660 E(TOP)= 0.980 APW+lo :E2_0001: E( 2)= 0.4400 E(BOTTOM)= 0.440 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7556123 -0.3880744 -0.3880744 -0.3880744 0.5756060 :EIG00006: 0.7908564 0.8285846 0.8285846 0.8285846 0.8821888 :EIG00011: 0.8821888 0.8821888 0.9214238 0.9214238 0.9214238 :EIG00016: 1.1555296 1.1555296 1.5869697 1.8631177 1.8631177 :EIG00021: 1.8631177 1.9376653 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7556123 -1.7556123 -0.5226736 -0.5226736 -0.3210179 -0.3210179 -0.3210179 -0.3210179 0.5756060 0.5756060 0.7893836 0.7893836 0.8214769 0.8214769 0.8214769 0.8214769 0.8383448 0.8383448 0.8798769 0.8798769 0.8862417 0.8862417 0.8862417 0.8862417 0.9176723 0.9176723 0.9176723 0.9176723 0.9281519 0.9281519 1.1559171 1.1559171 1.1559171 1.1559171 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.620115 -0.522674 1.00000000 :BAN00005: 5 -0.458200 -0.321018 1.00000000 :BAN00006: 6 -0.458200 -0.321018 1.00000000 :BAN00007: 7 -0.414620 -0.321018 1.00000000 :BAN00008: 8 -0.414620 -0.321018 1.00000000 :BAN00009: 9 0.575606 0.761670 1.00000000 :BAN00010: 10 0.575606 0.761670 1.00000000 :BAN00011: 11 0.650892 0.818535 0.97058338 :BAN00012: 12 0.650892 0.818535 0.97058338 :BAN00013: 13 0.781324 0.835696 0.02941662 :BAN00014: 14 0.781324 0.835696 0.02941662 :BAN00015: 15 0.818346 0.838921 0.00000000 :BAN00016: 16 0.818346 0.838921 0.00000000 :BAN00017: 17 0.837750 0.854252 0.00000000 :BAN00018: 18 0.837750 0.854252 0.00000000 :BAN00019: 19 0.848345 0.879877 0.00000000 Energy to separate low and high energystates: 0.52561 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.30021 :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 = 0.80290 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.174043 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: 1.9128 -1.7212 5.1729 -0.4661 0.0066 -0.4670 0.0020 -0.4662 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: 0.1045 0.6962 0.0890 0.7284 0.8790 0.7165 1.0058 0.8133 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.539298311 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.074043223 Ry :2S 001: 2S -472.078702653 Ry :2PP001: 2P* -445.616372569 Ry :2P 001: 2P -412.791511157 Ry :3S 001: 3S -100.702692198 Ry :3PP001: 3P* -89.502616604 Ry :3P 001: 3P -83.052076180 Ry :3DD001: 3D* -63.481143980 Ry :3D 001: 3D -62.096170232 Ry :4S 001: 4S -19.398699605 Ry :4PP001: 4P* -15.238426403 Ry :4P 001: 4P -13.851660883 Ry :4DD001: 4D* -7.022899543 Ry :4D 001: 4D -6.779654982 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 575.468794 0.000000 595356.253653 595931.722447 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8259559 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.1733282 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99928 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8998303 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.1001697 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0905531 :DIS : CHARGE DISTANCE ( 0.0905531 for atom 1 spin 1) 0.0905531 :BIG check (qbig,qrms,qtot) 0.302D-01 0.640D-01 0.906D-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 4.14106 DISTAN 0.0017385 :CHARG: CLM CHARGE TOTAL 5.97399 DISTAN 0.0157304 :REDuction and DMIX in Broyd: 0.9343 0.1869 :INFO : Dynamic rescale 0.640D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 1.0337 Expected 1.0000 Next 0.4779 All 1.0353 :INFO : Bounds 0.241D-01 0.200D+00 0.209D+00 0.241D-01 :DIRM : MEMORY 1/8 RESCALE 6.405 RED 1.034 PRED 1.000 NEXT 0.478 :INFO : DMIXM and Projections 0.241D-01 0.478D+00 :DIRP : |BROYD|= 0.825D-01 |PRATT|= 0.370D-02 ANGLE= 179.9 DEGREES :DIRB : |BROYD|= 0.535D+00 |PRATT|= 0.240D-01 ANGLE= 180.0 DEGREES MSEC1 MIXING SCHEME WITH 0.024 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9392017 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.0607983 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.947326 ------- Ce_alpha.scf0 -------- --------- :ITE024: 24. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43606E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4755639E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4755639E-03 :DEN : DENSITY INTEGRALS = -6791.903404 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.60145 -2.60145 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.57072 -2.60145 -0.96927 v5,v5c,v5x -3.57072 -2.60145 -0.96927 :VZERY:v0,v0c,v0x -0.76987 0.00000 -0.76987 v5,v5c,v5x -0.76987 0.00000 -0.76987 :VZERX:v0,v0c,v0x -0.76987 0.00000 -0.76987 v5,v5c,v5x -0.76987 0.00000 -0.76987 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7900 E(BOTTOM)= -2.210 E(TOP)= -1.370 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.4450 E(BOTTOM)= -1.130 E(TOP)= 0.240 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7700 E(BOTTOM)= 0.620 E(TOP)= 0.920 APW+lo :E2_0001: E( 2)= 0.4300 E(BOTTOM)= 0.430 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7815725 -0.4098109 -0.4098109 -0.4098109 0.5731901 :EIG00006: 0.7461758 0.7794358 0.7794358 0.7794358 0.8297992 :EIG00011: 0.8297992 0.8297992 0.9150686 0.9150686 0.9150686 :EIG00016: 1.1458040 1.1458040 1.5769714 1.8581129 1.8581129 :EIG00021: 1.8581129 1.9416015 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7815725 -1.7815725 -0.5455376 -0.5455376 -0.3421901 -0.3421901 -0.3421901 -0.3421901 0.5731901 0.5731901 0.7444640 0.7444640 0.7719629 0.7719629 0.7719629 0.7719629 0.7895105 0.7895105 0.8276795 0.8276795 0.8340912 0.8340912 0.8340912 0.8340912 0.9112476 0.9112476 0.9112476 0.9112476 0.9219024 0.9219024 1.1462081 1.1462081 1.1462081 1.1462081 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.639634 -0.545538 1.00000000 :BAN00005: 5 -0.475453 -0.342190 1.00000000 :BAN00006: 6 -0.475453 -0.342190 1.00000000 :BAN00007: 7 -0.433138 -0.342190 1.00000000 :BAN00008: 8 -0.433138 -0.342190 1.00000000 :BAN00009: 9 0.573190 0.736908 1.00000000 :BAN00010: 10 0.573190 0.736908 1.00000000 :BAN00011: 11 0.647518 0.773021 0.94975221 :BAN00012: 12 0.647518 0.773021 0.94975221 :BAN00013: 13 0.756278 0.785722 0.05024778 :BAN00014: 14 0.756278 0.785722 0.05024778 :BAN00015: 15 0.771963 0.788933 0.00000000 :BAN00016: 16 0.771963 0.788933 0.00000000 :BAN00017: 17 0.788856 0.805356 0.00000000 :BAN00018: 18 0.788856 0.805356 0.00000000 :BAN00019: 19 0.800364 0.827680 0.00000000 Energy to separate low and high energystates: 0.52319 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.26388 :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 = 0.79613 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.218822 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: 1.9149 -1.7484 5.1934 -0.4857 0.0063 -0.4862 0.0020 -0.4851 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: 0.1038 0.6875 0.0858 0.7135 0.8877 0.7041 1.0235 0.7717 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -7.009038464 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.173142346 Ry :2S 001: 2S -472.177809468 Ry :2PP001: 2P* -445.715478247 Ry :2P 001: 2P -412.890614501 Ry :3S 001: 3S -100.799192851 Ry :3PP001: 3P* -89.599335435 Ry :3P 001: 3P -83.148386728 Ry :3DD001: 3D* -63.578208955 Ry :3D 001: 3D -62.193134112 Ry :4S 001: 4S -19.474322515 Ry :4PP001: 4P* -15.312677853 Ry :4P 001: 4P -13.924014034 Ry :4DD001: 4D* -7.091518759 Ry :4D 001: 4D -6.847626153 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 579.138300 0.000000 595360.247747 595939.386047 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7811772 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.2181342 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99931 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9392017 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.0607983 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1920291 :DIS : CHARGE DISTANCE ( 0.1920291 for atom 1 spin 1) 0.1920291 :BIG check (qbig,qrms,qtot) 0.640D-01 0.136D+00 0.192D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.12932 DISTAN 0.0027608 :CHARG: CLM CHARGE TOTAL 5.97400 DISTAN 0.0315288 :REDuction and DMIX in Broyd: 0.7811 0.1562 :INFO : Dynamic rescale 0.664D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 1.8082 Expected 0.4779 Next 0.1697 All 1.9948 :INFO : Bounds 0.121D-01 0.200D+00 0.589D+00 0.121D-01 :DIRM : MEMORY 2/8 RESCALE 6.640 RED 1.808 PRED 0.478 NEXT 0.170 :INFO : DMIXM and Projections 0.121D-01 0.170D+00 :DIRP : |BROYD|= 0.135D+00 |PRATT|= 0.305D-02 ANGLE= 11.0 DEGREES :DIRB : |BROYD|= 0.840D+00 |PRATT|= 0.240D-01 ANGLE= 12.3 DEGREES MSEC1 MIXING SCHEME WITH 0.012 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8776311 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1223689 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17734.191893 ------- Ce_alpha.scf0 -------- --------- :ITE025: 25. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43263E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2305071E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2305071E-03 :DEN : DENSITY INTEGRALS = -6798.508431 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.56754 -2.56754 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53869 -2.56754 -0.97115 v5,v5c,v5x -3.53869 -2.56754 -0.97115 :VZERY:v0,v0c,v0x -0.76646 0.00000 -0.76646 v5,v5c,v5x -0.76646 0.00000 -0.76646 :VZERX:v0,v0c,v0x -0.76646 0.00000 -0.76646 v5,v5c,v5x -0.76646 0.00000 -0.76646 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7450 E(BOTTOM)= -2.170 E(TOP)= -1.320 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.4100 E(BOTTOM)= -1.100 E(TOP)= 0.280 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6900 E(BOTTOM)= 0.690 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4500 E(BOTTOM)= 0.450 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7410343 -0.3758641 -0.3758641 -0.3758641 0.5770290 :EIG00006: 0.8153180 0.8559376 0.8559376 0.8559376 0.9118203 :EIG00011: 0.9118203 0.9118203 0.9249658 0.9249658 0.9249658 :EIG00016: 1.1609575 1.1609575 1.6014846 1.8761429 1.8761429 :EIG00021: 1.8761429 1.9354979 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7410343 -1.7410343 -0.5098343 -0.5098343 -0.3091276 -0.3091276 -0.3091276 -0.3091276 0.5770290 0.5770290 0.8139952 0.8139952 0.8491151 0.8491151 0.8491151 0.8491151 0.8654448 0.8654448 0.9094260 0.9094260 0.9156813 0.9156813 0.9156813 0.9156813 0.9212515 0.9212515 0.9212515 0.9212515 0.9316369 0.9316369 1.1613362 1.1613362 1.1613362 1.1613362 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.609243 -0.509834 1.00000000 :BAN00005: 5 -0.448561 -0.309128 1.00000000 :BAN00006: 6 -0.448561 -0.309128 1.00000000 :BAN00007: 7 -0.404257 -0.309128 1.00000000 :BAN00008: 8 -0.404257 -0.309128 1.00000000 :BAN00009: 9 0.577029 0.771164 1.00000000 :BAN00010: 10 0.577029 0.771164 1.00000000 :BAN00011: 11 0.652778 0.838222 0.97121829 :BAN00012: 12 0.652778 0.838222 0.97121829 :BAN00013: 13 0.796280 0.863701 0.02878171 :BAN00014: 14 0.796280 0.863701 0.02878171 :BAN00015: 15 0.839605 0.866896 0.00000000 :BAN00016: 16 0.839605 0.866896 0.00000000 :BAN00017: 17 0.861773 0.882540 0.00000000 :BAN00018: 18 0.861773 0.882540 0.00000000 :BAN00019: 19 0.872481 0.909426 0.00000000 Energy to separate low and high energystates: 0.52703 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.31820 :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 = 0.80438 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.163837 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 -1.7059 5.1611 -0.4551 0.0068 -0.4558 0.0020 -0.4560 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: 0.1043 0.7006 0.0895 0.7337 0.8635 0.7212 1.0236 0.8342 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.274924060 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.018752096 Ry :2S 001: 2S -472.023295384 Ry :2PP001: 2P* -445.560990608 Ry :2P 001: 2P -412.736121509 Ry :3S 001: 3S -100.648538059 Ry :3PP001: 3P* -89.448350447 Ry :3P 001: 3P -82.998024352 Ry :3DD001: 3D* -63.426701616 Ry :3D 001: 3D -62.041780857 Ry :4S 001: 4S -19.356118743 Ry :4PP001: 4P* -15.196620170 Ry :4P 001: 4P -13.810917629 Ry :4DD001: 4D* -6.984266660 Ry :4D 001: 4D -6.741386528 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 573.197797 0.000000 595354.053338 595927.251135 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8361620 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.1631062 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8776311 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.1223689 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0538856 :DIS : CHARGE DISTANCE ( 0.0538856 for atom 1 spin 1) 0.0538856 :BIG check (qbig,qrms,qtot) 0.180D-01 0.381D-01 0.539D-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 4.14795 DISTAN 0.0012219 :CHARG: CLM CHARGE TOTAL 5.97397 DISTAN 0.0096352 :REDuction and DMIX in Broyd: 0.9978 0.1996 :INFO : Dynamic rescale 0.646D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.3803 Expected 0.1697 Next 0.3921 All 0.3081 :INFO : Bounds 0.242D-01 0.200D+00 0.255D+00 0.242D-01 :DIRM : MEMORY 3/8 RESCALE 6.456 RED 0.380 PRED 0.170 NEXT 0.392 :INFO : DMIXM and Projections 0.242D-01 0.392D+00 :DIRP : |BROYD|= 0.181D-01 |PRATT|= 0.263D-02 ANGLE= 166.9 DEGREES :DIRB : |BROYD|= 0.123D+00 |PRATT|= 0.148D-01 ANGLE= 156.1 DEGREES MSEC1 MIXING SCHEME WITH 0.024 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8867279 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1132721 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.811817 ------- Ce_alpha.scf0 -------- --------- :ITE026: 26. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43317E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2597943E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2597943E-03 :DEN : DENSITY INTEGRALS = -6797.484975 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.57264 -2.57264 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54357 -2.57264 -0.97093 v5,v5c,v5x -3.54357 -2.57264 -0.97093 :VZERY:v0,v0c,v0x -0.76698 0.00000 -0.76698 v5,v5c,v5x -0.76698 0.00000 -0.76698 :VZERX:v0,v0c,v0x -0.76698 0.00000 -0.76698 v5,v5c,v5x -0.76698 0.00000 -0.76698 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7550 E(BOTTOM)= -2.180 E(TOP)= -1.330 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.4150 E(BOTTOM)= -1.110 E(TOP)= 0.280 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8400 E(BOTTOM)= 0.680 E(TOP)= 1.000 APW+lo :E2_0001: E( 2)= 0.4400 E(BOTTOM)= 0.440 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7470522 -0.3809009 -0.3809009 -0.3809009 0.5764515 :EIG00006: 0.8051996 0.8445403 0.8445403 0.8445403 0.8993015 :EIG00011: 0.8993015 0.8993015 0.9235125 0.9235125 0.9235125 :EIG00016: 1.1587347 1.1587347 1.5904728 1.8647652 1.8647652 :EIG00021: 1.8647652 1.9364189 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7470522 -1.7470522 -0.5151279 -0.5151279 -0.3140307 -0.3140307 -0.3140307 -0.3140307 0.5764515 0.5764515 0.8038007 0.8038007 0.8375532 0.8375532 0.8375532 0.8375532 0.8541936 0.8541936 0.8969300 0.8969300 0.9032771 0.9032771 0.9032771 0.9032771 0.9197844 0.9197844 0.9197844 0.9197844 0.9302048 0.9302048 1.1591166 1.1591166 1.1591166 1.1591166 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.613699 -0.515128 1.00000000 :BAN00005: 5 -0.452528 -0.314031 1.00000000 :BAN00006: 6 -0.452528 -0.314031 1.00000000 :BAN00007: 7 -0.408524 -0.314031 1.00000000 :BAN00008: 8 -0.408524 -0.314031 1.00000000 :BAN00009: 9 0.576451 0.767589 1.00000000 :BAN00010: 10 0.576451 0.767589 1.00000000 :BAN00011: 11 0.652012 0.831448 0.97081820 :BAN00012: 12 0.652012 0.831448 0.97081820 :BAN00013: 13 0.790286 0.851927 0.02918180 :BAN00014: 14 0.790286 0.851927 0.02918180 :BAN00015: 15 0.830691 0.855125 0.00000000 :BAN00016: 16 0.830691 0.855125 0.00000000 :BAN00017: 17 0.852382 0.870700 0.00000000 :BAN00018: 18 0.852382 0.870700 0.00000000 :BAN00019: 19 0.862507 0.896930 0.00000000 Energy to separate low and high energystates: 0.52645 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.31109 :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 = 0.80561 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.150661 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 -1.7122 5.1660 -0.4597 0.0068 -0.4603 0.0021 -0.4600 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: 0.1045 0.6984 0.0904 0.7325 0.8814 0.7202 0.9861 0.8258 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.389487225 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.043684198 Ry :2S 001: 2S -472.047906733 Ry :2PP001: 2P* -445.585672672 Ry :2P 001: 2P -412.760777100 Ry :3S 001: 3S -100.671913353 Ry :3PP001: 3P* -89.471808772 Ry :3P 001: 3P -83.021356029 Ry :3DD001: 3D* -63.450295867 Ry :3D 001: 3D -62.065339733 Ry :4S 001: 4S -19.374008559 Ry :4PP001: 4P* -15.214177926 Ry :4P 001: 4P -13.828010716 Ry :4DD001: 4D* -7.000457012 Ry :4D 001: 4D -6.757418585 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 574.186432 0.000000 595355.144975 595929.331407 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8493383 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.1499367 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8867279 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.1132721 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0469461 :DIS : CHARGE DISTANCE ( 0.0469461 for atom 1 spin 1) 0.0469461 :BIG check (qbig,qrms,qtot) 0.156D-01 0.332D-01 0.469D-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 4.14567 DISTAN 0.0013636 :CHARG: CLM CHARGE TOTAL 5.97394 DISTAN 0.0095809 :REDuction and DMIX in Broyd: 1.0104 0.2000 :INFO : Dynamic rescale 0.627D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 1.0570 Expected 0.3921 Next 0.3803 All 0.9982 :INFO : Bounds 0.243D-01 0.200D+00 0.263D+00 0.243D-01 :DIRM : MEMORY 4/8 RESCALE 6.267 RED 1.057 PRED 0.392 NEXT 0.380 :INFO : DMIXM and Projections 0.243D-01 0.380D+00 :DIRP : |BROYD|= 0.973D-02 |PRATT|= 0.285D-02 ANGLE= 12.2 DEGREES :DIRB : |BROYD|= 0.511D-01 |PRATT|= 0.148D-01 ANGLE= 21.2 DEGREES MSEC1 MIXING SCHEME WITH 0.024 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8839217 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1160783 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.872943 ------- Ce_alpha.scf0 -------- --------- :ITE027: 27. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43309E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2442898E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2442898E-03 :DEN : DENSITY INTEGRALS = -6797.686752 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.57130 -2.57130 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54247 -2.57130 -0.97117 v5,v5c,v5x -3.54247 -2.57130 -0.97117 :VZERY:v0,v0c,v0x -0.76685 0.00000 -0.76685 v5,v5c,v5x -0.76685 0.00000 -0.76685 :VZERX:v0,v0c,v0x -0.76685 0.00000 -0.76685 v5,v5c,v5x -0.76685 0.00000 -0.76685 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7550 E(BOTTOM)= -2.180 E(TOP)= -1.330 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.4150 E(BOTTOM)= -1.110 E(TOP)= 0.280 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.8400 E(BOTTOM)= 0.680 E(TOP)= 1.000 APW+lo :E2_0001: E( 2)= 0.4400 E(BOTTOM)= 0.440 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7453016 -0.3794295 -0.3794295 -0.3794295 0.5766599 :EIG00006: 0.8080028 0.8476517 0.8476517 0.8476517 0.9025635 :EIG00011: 0.9025635 0.9025635 0.9239480 0.9239480 0.9239480 :EIG00016: 1.1594012 1.1594012 1.5913516 1.8653302 1.8653302 :EIG00021: 1.8653302 1.9362300 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7453016 -1.7453016 -0.5135815 -0.5135815 -0.3125969 -0.3125969 -0.3125969 -0.3125969 0.5766599 0.5766599 0.8066163 0.8066163 0.8406845 0.8406845 0.8406845 0.8406845 0.8572855 0.8572855 0.9001824 0.9001824 0.9065271 0.9065271 0.9065272 0.9065272 0.9202247 0.9202247 0.9202247 0.9202247 0.9306330 0.9306330 1.1597821 1.1597821 1.1597821 1.1597821 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.612382 -0.513581 1.00000000 :BAN00005: 5 -0.451358 -0.312597 1.00000000 :BAN00006: 6 -0.451358 -0.312597 1.00000000 :BAN00007: 7 -0.407269 -0.312597 1.00000000 :BAN00008: 8 -0.407269 -0.312597 1.00000000 :BAN00009: 9 0.576660 0.768655 1.00000000 :BAN00010: 10 0.576660 0.768655 1.00000000 :BAN00011: 11 0.652266 0.833548 0.97080555 :BAN00012: 12 0.652266 0.833548 0.97080555 :BAN00013: 13 0.791992 0.855030 0.02919445 :BAN00014: 14 0.791992 0.855030 0.02919445 :BAN00015: 15 0.833069 0.858229 0.00000000 :BAN00016: 16 0.833069 0.858229 0.00000000 :BAN00017: 17 0.854692 0.873904 0.00000000 :BAN00018: 18 0.854692 0.873904 0.00000000 :BAN00019: 19 0.865219 0.900182 0.00000000 Energy to separate low and high energystates: 0.52666 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.31312 :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 = 0.80653 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.144308 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 -1.7104 5.1646 -0.4584 0.0068 -0.4590 0.0021 -0.4587 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: 0.1046 0.6985 0.0908 0.7334 0.8828 0.7212 0.9792 0.8282 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.359034281 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.041228663 Ry :2S 001: 2S -472.044695958 Ry :2PP001: 2P* -445.582628092 Ry :2P 001: 2P -412.757671999 Ry :3S 001: 3S -100.667410010 Ry :3PP001: 3P* -89.467365778 Ry :3P 001: 3P -83.016862336 Ry :3DD001: 3D* -63.445958501 Ry :3D 001: 3D -62.060981665 Ry :4S 001: 4S -19.369486327 Ry :4PP001: 4P* -15.209726255 Ry :4P 001: 4P -13.823635077 Ry :4DD001: 4D* -6.996275649 Ry :4D 001: 4D -6.753265563 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 573.981616 0.000000 595355.246465 595929.228081 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8556908 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.1435826 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8839217 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.1160783 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0356198 :DIS : CHARGE DISTANCE ( 0.0356198 for atom 1 spin 1) 0.0356198 :BIG check (qbig,qrms,qtot) 0.119D-01 0.252D-01 0.356D-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 4.14776 DISTAN 0.0012434 :CHARG: CLM CHARGE TOTAL 5.97385 DISTAN 0.0080932 :REDuction and DMIX in Broyd: 1.0312 0.2000 :INFO : Dynamic rescale 0.610D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.8789 Expected 0.3803 Next 0.1104 All 0.8472 :INFO : Bounds 0.286D-01 0.200D+00 0.905D+00 0.286D-01 :DIRM : MEMORY 5/8 RESCALE 6.102 RED 0.879 PRED 0.380 NEXT 0.110 :INFO : DMIXM and Projections 0.286D-01 0.110D+00 :DIRP : |BROYD|= 0.108D+00 |PRATT|= 0.299D-02 ANGLE= 11.6 DEGREES :DIRB : |BROYD|= 0.585D+00 |PRATT|= 0.148D-01 ANGLE= 20.1 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8507575 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1492425 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.857966 ------- Ce_alpha.scf0 -------- --------- :ITE028: 28. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43212E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9743133E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9743133E-04 :DEN : DENSITY INTEGRALS = -6800.195079 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.55526 -2.55526 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52911 -2.55526 -0.97385 v5,v5c,v5x -3.52911 -2.55526 -0.97385 :VZERY:v0,v0c,v0x -0.76522 0.00000 -0.76522 v5,v5c,v5x -0.76522 0.00000 -0.76522 :VZERX:v0,v0c,v0x -0.76522 0.00000 -0.76522 v5,v5c,v5x -0.76522 0.00000 -0.76522 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7300 E(BOTTOM)= -2.160 E(TOP)= -1.300 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.3950 E(BOTTOM)= -1.090 E(TOP)= 0.300 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4500 E(BOTTOM)= 0.450 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7245306 -0.3619728 -0.3619728 -0.3619728 0.5791590 :EIG00006: 0.8409826 0.8846307 0.8846307 0.8846307 0.9290935 :EIG00011: 0.9290935 0.9290935 0.9418840 0.9418840 0.9418840 :EIG00016: 1.1672576 1.1672576 1.6095382 1.8807437 1.8807437 :EIG00021: 1.8807437 1.9339616 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7245306 -1.7245306 -0.4952370 -0.4952370 -0.2955898 -0.2955898 -0.2955898 -0.2955898 0.5791590 0.5791590 0.8397663 0.8397663 0.8779905 0.8779905 0.8779905 0.8779905 0.8939496 0.8939496 0.9254239 0.9254239 0.9254239 0.9254239 0.9356960 0.9356960 0.9394076 0.9394076 0.9456396 0.9456396 0.9456396 0.9456396 1.1676259 1.1676259 1.1676259 1.1676259 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.596826 -0.495237 1.00000000 :BAN00005: 5 -0.437530 -0.295590 1.00000000 :BAN00006: 6 -0.437530 -0.295590 1.00000000 :BAN00007: 7 -0.392421 -0.295590 1.00000000 :BAN00008: 8 -0.392421 -0.295590 1.00000000 :BAN00009: 9 0.579159 0.778853 1.00000000 :BAN00010: 10 0.579159 0.778853 1.00000000 :BAN00011: 11 0.655257 0.853696 0.96859029 :BAN00012: 12 0.655257 0.853696 0.96859029 :BAN00013: 13 0.810248 0.892150 0.03140971 :BAN00014: 14 0.810248 0.892150 0.03140971 :BAN00015: 15 0.861438 0.895326 0.00000000 :BAN00016: 16 0.861438 0.895326 0.00000000 :BAN00017: 17 0.887414 0.901680 0.00000000 :BAN00018: 18 0.887414 0.901680 0.00000000 :BAN00019: 19 0.897182 0.925424 0.00000000 Energy to separate low and high energystates: 0.52916 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.33522 :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 = 0.81284 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.085860 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: 1.9102 -1.6886 5.1480 -0.4426 0.0071 -0.4435 0.0021 -0.4438 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: 0.1047 0.7034 0.0933 0.7422 0.8841 0.7297 0.9349 0.8515 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.010115366 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.006489082 Ry :2S 001: 2S -472.001996225 Ry :2PP001: 2P* -445.541680146 Ry :2P 001: 2P -412.716086356 Ry :3S 001: 3S -100.611304231 Ry :3PP001: 3P* -89.411877669 Ry :3P 001: 3P -82.960874052 Ry :3DD001: 3D* -63.391555140 Ry :3D 001: 3D -62.006368676 Ry :4S 001: 4S -19.314986488 Ry :4PP001: 4P* -15.156085468 Ry :4P 001: 4P -13.770971089 Ry :4DD001: 4D* -6.945999687 Ry :4D 001: 4D -6.703352175 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 570.956427 0.000000 595355.966085 595926.922512 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9141390 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.0851142 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99925 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8507575 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.1492425 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0797279 :DIS : CHARGE DISTANCE ( 0.0797279 for atom 1 spin 1) 0.0797279 :BIG check (qbig,qrms,qtot) 0.266D-01 0.564D-01 0.797D-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 4.17142 DISTAN 0.0005745 :CHARG: CLM CHARGE TOTAL 5.97295 DISTAN 0.0113550 :REDuction and DMIX in Broyd: 0.9526 0.1905 :INFO : Dynamic rescale 0.637D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 1.0445 Expected 0.1104 Next 0.0831 All 1.3750 :INFO : Bounds 0.208D-01 0.200D+00 0.120D+01 0.208D-01 :DIRM : MEMORY 6/8 RESCALE 6.374 RED 1.045 PRED 0.110 NEXT 0.083 :INFO : DMIXM and Projections 0.208D-01 0.831D-01 :DIRP : |BROYD|= 0.147D-01 |PRATT|= 0.105D-02 ANGLE= 62.0 DEGREES :DIRB : |BROYD|= 0.831D-01 |PRATT|= 0.148D-01 ANGLE= 40.5 DEGREES MSEC1 MIXING SCHEME WITH 0.021 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8561851 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1438149 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.694303 ------- Ce_alpha.scf0 -------- --------- :ITE029: 29. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43234E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1131606E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1131606E-03 :DEN : DENSITY INTEGRALS = -6799.730447 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.55803 -2.55803 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53158 -2.55803 -0.97355 v5,v5c,v5x -3.53158 -2.55803 -0.97355 :VZERY:v0,v0c,v0x -0.76551 0.00000 -0.76551 v5,v5c,v5x -0.76551 0.00000 -0.76551 :VZERX:v0,v0c,v0x -0.76551 0.00000 -0.76551 v5,v5c,v5x -0.76551 0.00000 -0.76551 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7350 E(BOTTOM)= -2.160 E(TOP)= -1.310 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.3950 E(BOTTOM)= -1.090 E(TOP)= 0.300 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4500 E(BOTTOM)= 0.450 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7279704 -0.3648605 -0.3648605 -0.3648605 0.5787753 :EIG00006: 0.8355292 0.8784572 0.8784572 0.8784572 0.9282526 :EIG00011: 0.9282526 0.9282526 0.9352068 0.9352068 0.9352068 :EIG00016: 1.1659713 1.1659713 1.6075023 1.8794649 1.8794649 :EIG00021: 1.8794649 1.9344037 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7279704 -1.7279704 -0.4982738 -0.4982738 -0.2984026 -0.2984026 -0.2984026 -0.2984026 0.5787753 0.5787753 0.8342855 0.8342855 0.8717655 0.8717655 0.8717655 0.8717655 0.8878240 0.8878240 0.9245738 0.9245738 0.9245738 0.9245738 0.9327500 0.9327500 0.9348694 0.9348694 0.9389950 0.9389950 0.9389950 0.9389950 1.1663417 1.1663417 1.1663417 1.1663417 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.599394 -0.498274 1.00000000 :BAN00005: 5 -0.439805 -0.298403 1.00000000 :BAN00006: 6 -0.439805 -0.298403 1.00000000 :BAN00007: 7 -0.394869 -0.298403 1.00000000 :BAN00008: 8 -0.394869 -0.298403 1.00000000 :BAN00009: 9 0.578775 0.777443 1.00000000 :BAN00010: 10 0.578775 0.777443 1.00000000 :BAN00011: 11 0.654787 0.848104 0.96941098 :BAN00012: 12 0.654787 0.848104 0.96941098 :BAN00013: 13 0.807481 0.885884 0.03058902 :BAN00014: 14 0.807481 0.885884 0.03058902 :BAN00015: 15 0.856670 0.889082 0.00000000 :BAN00016: 16 0.856670 0.889082 0.00000000 :BAN00017: 17 0.881710 0.900519 0.00000000 :BAN00018: 18 0.881710 0.900519 0.00000000 :BAN00019: 19 0.892731 0.924574 0.00000000 Energy to separate low and high energystates: 0.52878 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.33177 :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 = 0.81478 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.077299 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: 1.9105 -1.6922 5.1508 -0.4452 0.0070 -0.4461 0.0021 -0.4463 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: 0.1049 0.7030 0.0943 0.7410 0.8958 0.7292 0.9103 0.8485 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.071882271 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.014608518 Ry :2S 001: 2S -472.011038571 Ry :2PP001: 2P* -445.550519316 Ry :2P 001: 2P -412.724999338 Ry :3S 001: 3S -100.621782760 Ry :3PP001: 3P* -89.422294338 Ry :3P 001: 3P -82.971331145 Ry :3DD001: 3D* -63.401861903 Ry :3D 001: 3D -62.016695270 Ry :4S 001: 4S -19.324388253 Ry :4PP001: 4P* -15.165331025 Ry :4P 001: 4P -13.780024754 Ry :4DD001: 4D* -6.954621404 Ry :4D 001: 4D -6.711905030 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 571.566813 0.000000 595356.050086 595927.616899 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9227002 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.0765566 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99926 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8561851 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.1438149 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0850500 :DIS : CHARGE DISTANCE ( 0.0850500 for atom 1 spin 1) 0.0850500 :BIG check (qbig,qrms,qtot) 0.284D-01 0.601D-01 0.851D-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 4.16857 DISTAN 0.0005943 :CHARG: CLM CHARGE TOTAL 5.97302 DISTAN 0.0121374 :REDuction and DMIX in Broyd: 0.9436 0.1887 :INFO : Dynamic rescale 0.661D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 1.0519 Expected 0.0831 Next 0.0886 All 1.0687 :INFO : Bounds 0.195D-01 0.200D+00 0.113D+01 0.195D-01 :DIRM : MEMORY 7/8 RESCALE 6.611 RED 1.052 PRED 0.083 NEXT 0.089 :INFO : DMIXM and Projections 0.195D-01 0.886D-01 :DIRP : |BROYD|= 0.996D-02 |PRATT|= 0.105D-02 ANGLE= 108.4 DEGREES :DIRB : |BROYD|= 0.641D-01 |PRATT|= 0.148D-01 ANGLE= 143.2 DEGREES MSEC1 MIXING SCHEME WITH 0.019 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8517175 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1482825 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.725211 ------- Ce_alpha.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43212E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1031286E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1031286E-03 :DEN : DENSITY INTEGRALS = -6800.110256 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.55570 -2.55570 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52942 -2.55570 -0.97372 v5,v5c,v5x -3.52942 -2.55570 -0.97372 :VZERY:v0,v0c,v0x -0.76526 0.00000 -0.76526 v5,v5c,v5x -0.76526 0.00000 -0.76526 :VZERX:v0,v0c,v0x -0.76526 0.00000 -0.76526 v5,v5c,v5x -0.76526 0.00000 -0.76526 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7300 E(BOTTOM)= -2.160 E(TOP)= -1.300 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.3950 E(BOTTOM)= -1.090 E(TOP)= 0.300 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4500 E(BOTTOM)= 0.450 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7251294 -0.3624796 -0.3624796 -0.3624796 0.5790713 :EIG00006: 0.8400125 0.8835513 0.8835513 0.8835513 0.9289396 :EIG00011: 0.9289396 0.9289396 0.9407775 0.9407775 0.9407775 :EIG00016: 1.1670213 1.1670213 1.6091550 1.8804960 1.8804960 :EIG00021: 1.8804960 1.9339979 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7251294 -1.7251294 -0.4957687 -0.4957687 -0.2960841 -0.2960841 -0.2960841 -0.2960841 0.5790713 0.5790713 0.8387924 0.8387924 0.8769040 0.8769040 0.8769040 0.8769040 0.8928784 0.8928784 0.9252685 0.9252685 0.9252685 0.9252685 0.9355446 0.9355446 0.9383035 0.9383035 0.9445370 0.9445370 0.9445370 0.9445370 1.1673900 1.1673900 1.1673900 1.1673900 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.597278 -0.495769 1.00000000 :BAN00005: 5 -0.437933 -0.296084 1.00000000 :BAN00006: 6 -0.437933 -0.296084 1.00000000 :BAN00007: 7 -0.392853 -0.296084 1.00000000 :BAN00008: 8 -0.392853 -0.296084 1.00000000 :BAN00009: 9 0.579071 0.778599 1.00000000 :BAN00010: 10 0.579071 0.778599 1.00000000 :BAN00011: 11 0.655158 0.852715 0.96875697 :BAN00012: 12 0.655158 0.852715 0.96875697 :BAN00013: 13 0.809760 0.891105 0.03124303 :BAN00014: 14 0.809760 0.891105 0.03124303 :BAN00015: 15 0.860646 0.894278 0.00000000 :BAN00016: 16 0.860646 0.894278 0.00000000 :BAN00017: 17 0.886460 0.901147 0.00000000 :BAN00018: 18 0.886460 0.901147 0.00000000 :BAN00019: 19 0.896495 0.925268 0.00000000 Energy to separate low and high energystates: 0.52907 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.33462 :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 = 0.81589 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.063847 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: 1.9103 -1.6892 5.1485 -0.4431 0.0071 -0.4440 0.0021 -0.4443 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: 0.1048 0.7030 0.0948 0.7426 0.8995 0.7305 0.8953 0.8515 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.027619184 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.008245801 Ry :2S 001: 2S -472.003812754 Ry :2PP001: 2P* -445.543483558 Ry :2P 001: 2P -412.717894545 Ry :3S 001: 3S -100.613198004 Ry :3PP001: 3P* -89.413768962 Ry :3P 001: 3P -82.962764709 Ry :3DD001: 3D* -63.393441143 Ry :3D 001: 3D -62.008255193 Ry :4S 001: 4S -19.316605136 Ry :4PP001: 4P* -15.157677084 Ry :4P 001: 4P -13.772527930 Ry :4DD001: 4D* -6.947481545 Ry :4D 001: 4D -6.704821744 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 571.108280 0.000000 595356.015438 595927.123718 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9361516 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.0631022 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99925 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8517175 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.1482825 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1071896 :DIS : CHARGE DISTANCE ( 0.1071896 for atom 1 spin 1) 0.1071896 :BIG check (qbig,qrms,qtot) 0.357D-01 0.758D-01 0.107D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.17038 DISTAN 0.0007558 :CHARG: CLM CHARGE TOTAL 5.97300 DISTAN 0.0153188 :REDuction and DMIX in Broyd: 0.9070 0.1814 :INFO : Dynamic rescale 0.681D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 1.2669 Expected 0.0886 Next 0.0523 All 1.2622 :INFO : Bounds 0.154D-01 0.200D+00 0.191D+01 0.154D-01 :DIRM : MEMORY 8/8 RESCALE 6.812 RED 1.267 PRED 0.089 NEXT 0.052 :INFO : DMIXM and Projections 0.154D-01 0.523D-01 :DIRP : |BROYD|= 0.521D-02 |PRATT|= 0.109D-02 ANGLE= 48.3 DEGREES :DIRB : |BROYD|= 0.665D-01 |PRATT|= 0.148D-01 ANGLE= 30.6 DEGREES MSEC1 MIXING SCHEME WITH 0.015 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8561799 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1438201 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.706359 ------- Ce_alpha.scf0 -------- --------- :ITE031: 31. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43248E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9968194E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9968194E-04 :DEN : DENSITY INTEGRALS = -6799.777596 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.55825 -2.55825 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53211 -2.55825 -0.97386 v5,v5c,v5x -3.53211 -2.55825 -0.97386 :VZERY:v0,v0c,v0x -0.76555 0.00000 -0.76555 v5,v5c,v5x -0.76555 0.00000 -0.76555 :VZERX:v0,v0c,v0x -0.76555 0.00000 -0.76555 v5,v5c,v5x -0.76555 0.00000 -0.76555 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7350 E(BOTTOM)= -2.160 E(TOP)= -1.310 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.3950 E(BOTTOM)= -1.090 E(TOP)= 0.300 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4500 E(BOTTOM)= 0.450 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7279568 -0.3648315 -0.3648315 -0.3648315 0.5788707 :EIG00006: 0.8357077 0.8785652 0.8785652 0.8785652 0.9282901 :EIG00011: 0.9282901 0.9282901 0.9350567 0.9350567 0.9350567 :EIG00016: 1.1660312 1.1660312 1.6076596 1.8795938 1.8795938 :EIG00021: 1.8795938 1.9345793 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7279568 -1.7279568 -0.4982486 -0.4982486 -0.2983718 -0.2983718 -0.2983718 -0.2983718 0.5788707 0.5788707 0.8344600 0.8344600 0.8718661 0.8718661 0.8718661 0.8718661 0.8879315 0.8879315 0.9246113 0.9246113 0.9246113 0.9246113 0.9326041 0.9326041 0.9349070 0.9349070 0.9388522 0.9388522 0.9388522 0.9388522 1.1664017 1.1664017 1.1664017 1.1664017 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.599363 -0.498249 1.00000000 :BAN00005: 5 -0.439767 -0.298372 1.00000000 :BAN00006: 6 -0.439767 -0.298372 1.00000000 :BAN00007: 7 -0.394834 -0.298372 1.00000000 :BAN00008: 8 -0.394834 -0.298372 1.00000000 :BAN00009: 9 0.578871 0.777525 1.00000000 :BAN00010: 10 0.578871 0.777525 1.00000000 :BAN00011: 11 0.654864 0.848223 0.96934007 :BAN00012: 12 0.654864 0.848223 0.96934007 :BAN00013: 13 0.807578 0.885777 0.03065993 :BAN00014: 14 0.807578 0.885777 0.03065993 :BAN00015: 15 0.856579 0.889003 0.00000000 :BAN00016: 16 0.856579 0.889003 0.00000000 :BAN00017: 17 0.881620 0.900586 0.00000000 :BAN00018: 18 0.881620 0.900586 0.00000000 :BAN00019: 19 0.892816 0.924611 0.00000000 Energy to separate low and high energystates: 0.52887 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.33186 :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 = 0.81585 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.071585 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: 1.9105 -1.6922 5.1508 -0.4452 0.0070 -0.4461 0.0021 -0.4463 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: 0.1052 0.7024 0.0947 0.7418 0.8998 0.7296 0.8998 0.8491 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.072316070 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.011639868 Ry :2S 001: 2S -472.008773084 Ry :2PP001: 2P* -445.548098654 Ry :2P 001: 2P -412.722635072 Ry :3S 001: 3S -100.620773902 Ry :3PP001: 3P* -89.421223816 Ry :3P 001: 3P -82.970320218 Ry :3DD001: 3D* -63.400687457 Ry :3D 001: 3D -62.015542966 Ry :4S 001: 4S -19.324233291 Ry :4PP001: 4P* -15.165184084 Ry :4P 001: 4P -13.779901895 Ry :4DD001: 4D* -6.954520030 Ry :4D 001: 4D -6.711810342 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 571.671023 0.000000 595355.770708 595927.441731 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9284135 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.0708432 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99926 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8561799 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.1438201 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0915018 :DIS : CHARGE DISTANCE ( 0.0915018 for atom 1 spin 1) 0.0915018 :BIG check (qbig,qrms,qtot) 0.305D-01 0.647D-01 0.915D-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 4.17077 DISTAN 0.0006408 :CHARG: CLM CHARGE TOTAL 5.97289 DISTAN 0.0130971 :REDuction and DMIX in Broyd: 0.9328 0.1866 :INFO : Dynamic rescale 0.707D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.8514 Expected 0.0523 Next 0.0326 All 0.8549 :INFO : Bounds 0.181D-01 0.200D+00 0.306D+01 0.181D-01 :DIRM : MEMORY 8/8 RESCALE 7.066 RED 0.851 PRED 0.052 NEXT 0.033 :INFO : DMIXM and Projections 0.181D-01 0.326D-01 :DIRP : |BROYD|= 0.934D-02 |PRATT|= 0.113D-02 ANGLE= 37.4 DEGREES :DIRB : |BROYD|= 0.128D+00 |PRATT|= 0.148D-01 ANGLE= 27.3 DEGREES MSEC1 MIXING SCHEME WITH 0.018 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8652203 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1347797 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.726144 ------- Ce_alpha.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43318E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9618720E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9618720E-04 :DEN : DENSITY INTEGRALS = -6799.071683 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.56339 -2.56339 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53746 -2.56339 -0.97406 v5,v5c,v5x -3.53746 -2.56339 -0.97406 :VZERY:v0,v0c,v0x -0.76611 0.00000 -0.76611 v5,v5c,v5x -0.76611 0.00000 -0.76611 :VZERX:v0,v0c,v0x -0.76611 0.00000 -0.76611 v5,v5c,v5x -0.76611 0.00000 -0.76611 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7400 E(BOTTOM)= -2.170 E(TOP)= -1.310 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.4050 E(BOTTOM)= -1.100 E(TOP)= 0.290 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7000 E(BOTTOM)= 0.700 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4500 E(BOTTOM)= 0.450 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7337086 -0.3696198 -0.3696198 -0.3696198 0.5784422 :EIG00006: 0.8268334 0.8683602 0.8683602 0.8683602 0.9234793 :EIG00011: 0.9234793 0.9234793 0.9269586 0.9269586 0.9269586 :EIG00016: 1.1640003 1.1640003 1.6052683 1.8784688 1.8784688 :EIG00021: 1.8784688 1.9357159 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7337086 -1.7337086 -0.5032962 -0.5032962 -0.3030301 -0.3030301 -0.3030301 -0.3030301 0.5784422 0.5784422 0.8255315 0.8255315 0.8615655 0.8615655 0.8615655 0.8615655 0.8777980 0.8777980 0.9210718 0.9210718 0.9232641 0.9232641 0.9232641 0.9232641 0.9273413 0.9273413 0.9273413 0.9273413 0.9335998 0.9335998 1.1643743 1.1643743 1.1643743 1.1643743 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.603615 -0.503296 1.00000000 :BAN00005: 5 -0.443511 -0.303030 1.00000000 :BAN00006: 6 -0.443511 -0.303030 1.00000000 :BAN00007: 7 -0.398872 -0.303030 1.00000000 :BAN00008: 8 -0.398872 -0.303030 1.00000000 :BAN00009: 9 0.578442 0.775114 1.00000000 :BAN00010: 10 0.578442 0.775114 1.00000000 :BAN00011: 11 0.654244 0.842998 0.97030181 :BAN00012: 12 0.654244 0.842998 0.97030181 :BAN00013: 13 0.802874 0.874961 0.02969819 :BAN00014: 14 0.802874 0.874961 0.02969819 :BAN00015: 15 0.848256 0.878283 0.00000000 :BAN00016: 16 0.848256 0.878283 0.00000000 :BAN00017: 17 0.871896 0.895437 0.00000000 :BAN00018: 18 0.871896 0.895437 0.00000000 :BAN00019: 19 0.883533 0.921072 0.00000000 Energy to separate low and high energystates: 0.52844 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.32595 :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 = 0.81321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.091214 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: 1.9110 -1.6983 5.1557 -0.4495 0.0069 -0.4502 0.0020 -0.4505 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: 0.1051 0.7030 0.0941 0.7387 0.8994 0.7267 0.9154 0.8428 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.162931620 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.020272051 Ry :2S 001: 2S -472.020213411 Ry :2PP001: 2P* -445.558919996 Ry :2P 001: 2P -412.733681256 Ry :3S 001: 3S -100.636844538 Ry :3PP001: 3P* -89.437082515 Ry :3P 001: 3P -82.986349859 Ry :3DD001: 3D* -63.416180028 Ry :3D 001: 3D -62.031107488 Ry :4S 001: 4S -19.339882774 Ry :4PP001: 4P* -15.180580844 Ry :4P 001: 4P -13.795011706 Ry :4DD001: 4D* -6.968931338 Ry :4D 001: 4D -6.726115564 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 572.542376 0.000000 595355.432448 595927.974824 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9087847 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.0904779 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99926 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8652203 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.1347797 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0562428 :DIS : CHARGE DISTANCE ( 0.0562428 for atom 1 spin 1) 0.0562428 :BIG check (qbig,qrms,qtot) 0.187D-01 0.398D-01 0.562D-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 4.17110 DISTAN 0.0004040 :CHARG: CLM CHARGE TOTAL 5.97269 DISTAN 0.0080543 :REDuction and DMIX in Broyd: 0.9936 0.1987 :INFO : Dynamic rescale 0.734D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.6228 Expected 0.0326 Next 0.0398 All 0.6151 :INFO : Bounds 0.294D-01 0.200D+00 0.251D+01 0.294D-01 :DIRM : MEMORY 8/8 RESCALE 7.341 RED 0.623 PRED 0.033 NEXT 0.040 :INFO : DMIXM and Projections 0.294D-01 0.398D-01 :DIRP : |BROYD|= 0.164D-02 |PRATT|= 0.120D-02 ANGLE= 82.0 DEGREES :DIRB : |BROYD|= 0.792D-02 |PRATT|= 0.148D-01 ANGLE= 51.0 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8655793 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1344207 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.766162 ------- Ce_alpha.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43322E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9469319E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9469319E-04 :DEN : DENSITY INTEGRALS = -6799.040777 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.56363 -2.56363 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53774 -2.56363 -0.97410 v5,v5c,v5x -3.53774 -2.56363 -0.97410 :VZERY:v0,v0c,v0x -0.76614 0.00000 -0.76614 v5,v5c,v5x -0.76614 0.00000 -0.76614 :VZERX:v0,v0c,v0x -0.76614 0.00000 -0.76614 v5,v5c,v5x -0.76614 0.00000 -0.76614 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7450 E(BOTTOM)= -2.170 E(TOP)= -1.320 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.4050 E(BOTTOM)= -1.100 E(TOP)= 0.290 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7000 E(BOTTOM)= 0.700 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4500 E(BOTTOM)= 0.450 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7339470 -0.3698157 -0.3698157 -0.3698157 0.5784332 :EIG00006: 0.8264725 0.8679329 0.8679329 0.8679329 0.9229656 :EIG00011: 0.9229656 0.9229656 0.9269076 0.9269076 0.9269076 :EIG00016: 1.1639220 1.1639220 1.6051571 1.8784016 1.8784016 :EIG00021: 1.8784016 1.9357814 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7339470 -1.7339470 -0.5035034 -0.5035034 -0.3032203 -0.3032203 -0.3032203 -0.3032203 0.5784332 0.5784332 0.8251676 0.8251676 0.8611328 0.8611328 0.8611328 0.8611328 0.8773741 0.8773741 0.9205606 0.9205606 0.9232124 0.9232124 0.9232124 0.9232124 0.9268317 0.9268317 0.9268317 0.9268317 0.9335498 0.9335498 1.1642961 1.1642961 1.1642961 1.1642961 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.603788 -0.503503 1.00000000 :BAN00005: 5 -0.443662 -0.303220 1.00000000 :BAN00006: 6 -0.443662 -0.303220 1.00000000 :BAN00007: 7 -0.399036 -0.303220 1.00000000 :BAN00008: 8 -0.399036 -0.303220 1.00000000 :BAN00009: 9 0.578433 0.775014 1.00000000 :BAN00010: 10 0.578433 0.775014 1.00000000 :BAN00011: 11 0.654227 0.842869 0.97032973 :BAN00012: 12 0.654227 0.842869 0.97032973 :BAN00013: 13 0.802676 0.874485 0.02967027 :BAN00014: 14 0.802676 0.874485 0.02967027 :BAN00015: 15 0.847888 0.877814 0.00000000 :BAN00016: 16 0.847888 0.877814 0.00000000 :BAN00017: 17 0.871476 0.895005 0.00000000 :BAN00018: 18 0.871476 0.895005 0.00000000 :BAN00019: 19 0.883148 0.920561 0.00000000 Energy to separate low and high energystates: 0.52843 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.32569 :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 = 0.81306 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.100792 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: 1.9111 -1.6985 5.1559 -0.4497 0.0069 -0.4504 0.0020 -0.4506 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: 0.1049 0.7030 0.0935 0.7382 0.8938 0.7263 0.9312 0.8426 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.163733192 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.020689828 Ry :2S 001: 2S -472.020738053 Ry :2PP001: 2P* -445.559420756 Ry :2P 001: 2P -412.734190675 Ry :3S 001: 3S -100.637549431 Ry :3PP001: 3P* -89.437779212 Ry :3P 001: 3P -82.987053076 Ry :3DD001: 3D* -63.416862325 Ry :3D 001: 3D -62.031792563 Ry :4S 001: 4S -19.340558321 Ry :4PP001: 4P* -15.181245340 Ry :4P 001: 4P -13.795663442 Ry :4DD001: 4D* -6.969552235 Ry :4D 001: 4D -6.726731738 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 572.506495 0.000000 595355.422322 595927.928817 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8992072 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.1000557 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99926 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8655793 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.1344207 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0434156 :DIS : CHARGE DISTANCE ( 0.0434156 for atom 1 spin 1) 0.0434156 :BIG check (qbig,qrms,qtot) 0.145D-01 0.307D-01 0.434D-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 4.17132 DISTAN 0.0003270 :CHARG: CLM CHARGE TOTAL 5.97267 DISTAN 0.0062045 :REDuction and DMIX in Broyd: 1.0168 0.2000 :INFO : Dynamic rescale 0.752D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.7901 Expected 0.0398 Next 0.0565 All 0.7706 :INFO : Bounds 0.381D-01 0.200D+00 0.177D+01 0.381D-01 :DIRM : MEMORY 8/8 RESCALE 7.516 RED 0.790 PRED 0.040 NEXT 0.056 :INFO : DMIXM and Projections 0.381D-01 0.565D-01 :DIRP : |BROYD|= 0.189D-02 |PRATT|= 0.129D-02 ANGLE= 50.2 DEGREES :DIRB : |BROYD|= 0.111D-01 |PRATT|= 0.148D-01 ANGLE= 41.7 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8662400 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1337600 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.764905 ------- Ce_alpha.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43326E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9575738E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9575738E-04 :DEN : DENSITY INTEGRALS = -6798.992431 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.56397 -2.56397 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53805 -2.56397 -0.97409 v5,v5c,v5x -3.53805 -2.56397 -0.97409 :VZERY:v0,v0c,v0x -0.76617 0.00000 -0.76617 v5,v5c,v5x -0.76617 0.00000 -0.76617 :VZERX:v0,v0c,v0x -0.76617 0.00000 -0.76617 v5,v5c,v5x -0.76617 0.00000 -0.76617 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7450 E(BOTTOM)= -2.170 E(TOP)= -1.320 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.4050 E(BOTTOM)= -1.100 E(TOP)= 0.290 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7000 E(BOTTOM)= 0.700 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4500 E(BOTTOM)= 0.450 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7343675 -0.3701662 -0.3701662 -0.3701662 0.5783896 :EIG00006: 0.8258321 0.8671973 0.8671973 0.8671973 0.9221604 :EIG00011: 0.9221604 0.9221604 0.9268069 0.9268069 0.9268069 :EIG00016: 1.1637683 1.1637683 1.6049401 1.8782597 1.8782597 :EIG00021: 1.8782597 1.9358465 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7343675 -1.7343675 -0.5038727 -0.5038727 -0.3035615 -0.3035615 -0.3035615 -0.3035615 0.5783896 0.5783896 0.8245235 0.8245235 0.8603908 0.8603908 0.8603908 0.8603908 0.8766438 0.8766438 0.9197582 0.9197582 0.9231106 0.9231106 0.9231106 0.9231106 0.9260307 0.9260307 0.9260307 0.9260307 0.9334509 0.9334509 1.1641427 1.1641427 1.1641427 1.1641427 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.604101 -0.503873 1.00000000 :BAN00005: 5 -0.443938 -0.303561 1.00000000 :BAN00006: 6 -0.443938 -0.303561 1.00000000 :BAN00007: 7 -0.399333 -0.303561 1.00000000 :BAN00008: 8 -0.399333 -0.303561 1.00000000 :BAN00009: 9 0.578390 0.774822 1.00000000 :BAN00010: 10 0.578390 0.774822 1.00000000 :BAN00011: 11 0.654175 0.842634 0.97039294 :BAN00012: 12 0.654175 0.842634 0.97039294 :BAN00013: 13 0.802318 0.873729 0.02960877 :BAN00014: 14 0.802318 0.873729 0.02960877 :BAN00015: 15 0.847305 0.877061 0.00000000 :BAN00016: 16 0.847305 0.877061 0.00000000 :BAN00017: 17 0.870803 0.894258 0.00000000 :BAN00018: 18 0.870803 0.894258 0.00000000 :BAN00019: 19 0.882486 0.919758 0.00000000 Energy to separate low and high energystates: 0.52839 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.32525 :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 = 0.81285 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.102409 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: 1.9111 -1.6990 5.1562 -0.4500 0.0069 -0.4507 0.0020 -0.4509 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: 0.1050 0.7025 0.0934 0.7379 0.8934 0.7263 0.9329 0.8421 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.170593161 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.021342059 Ry :2S 001: 2S -472.021526710 Ry :2PP001: 2P* -445.560178335 Ry :2P 001: 2P -412.734959555 Ry :3S 001: 3S -100.638603147 Ry :3PP001: 3P* -89.438820263 Ry :3P 001: 3P -82.988105350 Ry :3DD001: 3D* -63.417880095 Ry :3D 001: 3D -62.032814761 Ry :4S 001: 4S -19.341644469 Ry :4PP001: 4P* -15.182315810 Ry :4P 001: 4P -13.796717224 Ry :4DD001: 4D* -6.970560585 Ry :4D 001: 4D -6.727733409 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 572.589815 0.000000 595355.403396 595927.993210 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8975899 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.1016734 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99926 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8662400 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.1337600 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0403886 :DIS : CHARGE DISTANCE ( 0.0403886 for atom 1 spin 1) 0.0403886 :BIG check (qbig,qrms,qtot) 0.135D-01 0.286D-01 0.404D-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 4.17086 DISTAN 0.0003018 :CHARG: CLM CHARGE TOTAL 5.97267 DISTAN 0.0057799 :REDuction and DMIX in Broyd: 1.0224 0.2000 :INFO : Dynamic rescale 0.794D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 0.9273 Expected 0.0565 Next 0.0303 All 0.9315 :INFO : Bounds 0.409D-01 0.200D+00 0.330D+01 0.409D-01 :DIRM : MEMORY 8/8 RESCALE 7.937 RED 0.927 PRED 0.056 NEXT 0.030 :INFO : DMIXM and Projections 0.409D-01 0.303D-01 :DIRP : |BROYD|= 0.813D-02 |PRATT|= 0.135D-02 ANGLE= 44.7 DEGREES :DIRB : |BROYD|= 0.502D-01 |PRATT|= 0.148D-01 ANGLE= 34.2 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8695294 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1304706 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.768066 ------- Ce_alpha.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43352E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9547894E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9547894E-04 :DEN : DENSITY INTEGRALS = -6798.705396 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.56577 -2.56577 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53996 -2.56577 -0.97419 v5,v5c,v5x -3.53996 -2.56577 -0.97419 :VZERY:v0,v0c,v0x -0.76637 0.00000 -0.76637 v5,v5c,v5x -0.76637 0.00000 -0.76637 :VZERX:v0,v0c,v0x -0.76637 0.00000 -0.76637 v5,v5c,v5x -0.76637 0.00000 -0.76637 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7450 E(BOTTOM)= -2.170 E(TOP)= -1.320 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.4050 E(BOTTOM)= -1.100 E(TOP)= 0.290 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7000 E(BOTTOM)= 0.700 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4500 E(BOTTOM)= 0.450 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7365144 -0.3719464 -0.3719464 -0.3719464 0.5782099 :EIG00006: 0.8225505 0.8633771 0.8633771 0.8633771 0.9178612 :EIG00011: 0.9178612 0.9178612 0.9263085 0.9263085 0.9263085 :EIG00016: 1.1630066 1.1630066 1.6038723 1.8775670 1.8775670 :EIG00021: 1.8775670 1.9362723 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7365144 -1.7365144 -0.5057508 -0.5057508 -0.3052925 -0.3052925 -0.3052925 -0.3052925 0.5782099 0.5782099 0.8212199 0.8212199 0.8565328 0.8565328 0.8565328 0.8565328 0.8728528 0.8728528 0.9154761 0.9154761 0.9217577 0.9217577 0.9217577 0.9217577 0.9226063 0.9226063 0.9226063 0.9226063 0.9329614 0.9329614 1.1633824 1.1633824 1.1633824 1.1633824 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.605685 -0.505751 1.00000000 :BAN00005: 5 -0.445332 -0.305292 1.00000000 :BAN00006: 6 -0.445332 -0.305292 1.00000000 :BAN00007: 7 -0.400837 -0.305292 1.00000000 :BAN00008: 8 -0.400837 -0.305292 1.00000000 :BAN00009: 9 0.578210 0.773835 1.00000000 :BAN00010: 10 0.578210 0.773835 1.00000000 :BAN00011: 11 0.653946 0.841295 0.97066604 :BAN00012: 12 0.653946 0.841295 0.97066604 :BAN00013: 13 0.800464 0.869710 0.02933396 :BAN00014: 14 0.800464 0.869710 0.02933396 :BAN00015: 15 0.844201 0.873070 0.00000000 :BAN00016: 16 0.844201 0.873070 0.00000000 :BAN00017: 17 0.867260 0.890396 0.00000000 :BAN00018: 18 0.867260 0.890396 0.00000000 :BAN00019: 19 0.879055 0.915476 0.00000000 Energy to separate low and high energystates: 0.52821 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.32295 :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 = 0.81158 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.107611 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: 1.9113 -1.7012 5.1580 -0.4516 0.0069 -0.4523 0.0020 -0.4525 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: 0.1050 0.7010 0.0929 0.7381 0.8935 0.7257 0.9365 0.8395 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.207888500 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.026761965 Ry :2S 001: 2S -472.027226296 Ry :2PP001: 2P* -445.565809205 Ry :2P 001: 2P -412.740615246 Ry :3S 001: 3S -100.644910658 Ry :3PP001: 3P* -89.445100529 Ry :3P 001: 3P -82.994405552 Ry :3DD001: 3D* -63.424104086 Ry :3D 001: 3D -62.039047829 Ry :4S 001: 4S -19.347491408 Ry :4PP001: 4P* -15.188073010 Ry :4P 001: 4P -13.802367143 Ry :4DD001: 4D* -6.975951021 Ry :4D 001: 4D -6.733083302 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 572.938996 0.000000 595355.487955 595928.426951 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8923880 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.1068774 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8695294 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.1304706 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0289611 :DIS : CHARGE DISTANCE ( 0.0289611 for atom 1 spin 1) 0.0289611 :BIG check (qbig,qrms,qtot) 0.965D-02 0.205D-01 0.290D-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 4.16947 DISTAN 0.0002278 :CHARG: CLM CHARGE TOTAL 5.97260 DISTAN 0.0041789 :REDuction and DMIX in Broyd: 1.0437 0.2000 :INFO : Dynamic rescale 0.854D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.7391 Expected 0.0303 Next 0.0492 All 0.7233 :INFO : Bounds 0.565D-01 0.200D+00 0.203D+01 0.565D-01 :DIRM : MEMORY 8/8 RESCALE 8.535 RED 0.739 PRED 0.030 NEXT 0.049 :INFO : DMIXM and Projections 0.565D-01 0.492D-01 :DIRP : |BROYD|= 0.415D-02 |PRATT|= 0.151D-02 ANGLE= 41.0 DEGREES :DIRB : |BROYD|= 0.309D-01 |PRATT|= 0.148D-01 ANGLE= 26.4 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8718167 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1281833 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.786590 ------- Ce_alpha.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43369E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9552223E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9552223E-04 :DEN : DENSITY INTEGRALS = -6798.503175 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.56699 -2.56699 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54125 -2.56699 -0.97427 v5,v5c,v5x -3.54125 -2.56699 -0.97427 :VZERY:v0,v0c,v0x -0.76650 0.00000 -0.76650 v5,v5c,v5x -0.76650 0.00000 -0.76650 :VZERX:v0,v0c,v0x -0.76650 0.00000 -0.76650 v5,v5c,v5x -0.76650 0.00000 -0.76650 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7450 E(BOTTOM)= -2.170 E(TOP)= -1.320 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.4050 E(BOTTOM)= -1.100 E(TOP)= 0.290 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6900 E(BOTTOM)= 0.690 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4500 E(BOTTOM)= 0.450 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7379902 -0.3731738 -0.3731738 -0.3731738 0.5780893 :EIG00006: 0.8202566 0.8607503 0.8607503 0.8607503 0.9149380 :EIG00011: 0.9149380 0.9149380 0.9259610 0.9259610 0.9259610 :EIG00016: 1.1624806 1.1624806 1.6037493 1.8778091 1.8778091 :EIG00021: 1.8778091 1.9365624 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7379902 -1.7379902 -0.5070452 -0.5070452 -0.3064867 -0.3064867 -0.3064867 -0.3064867 0.5780893 0.5780893 0.8189138 0.8189138 0.8538883 0.8538883 0.8538883 0.8538883 0.8702382 0.8702382 0.9125656 0.9125656 0.9188466 0.9188466 0.9188466 0.9188466 0.9222548 0.9222548 0.9222548 0.9222548 0.9326200 0.9326200 1.1628572 1.1628572 1.1628572 1.1628572 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.606780 -0.507045 1.00000000 :BAN00005: 5 -0.446295 -0.306487 1.00000000 :BAN00006: 6 -0.446295 -0.306487 1.00000000 :BAN00007: 7 -0.401874 -0.306487 1.00000000 :BAN00008: 8 -0.401874 -0.306487 1.00000000 :BAN00009: 9 0.578089 0.773121 1.00000000 :BAN00010: 10 0.578089 0.773121 1.00000000 :BAN00011: 11 0.653780 0.840219 0.97081289 :BAN00012: 12 0.653780 0.840219 0.97081289 :BAN00013: 13 0.799158 0.866962 0.02918711 :BAN00014: 14 0.799158 0.866962 0.02918711 :BAN00015: 15 0.842066 0.870346 0.00000000 :BAN00016: 16 0.842066 0.870346 0.00000000 :BAN00017: 17 0.864863 0.887725 0.00000000 :BAN00018: 18 0.864863 0.887725 0.00000000 :BAN00019: 19 0.876699 0.912566 0.00000000 Energy to separate low and high energystates: 0.52809 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.32134 :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 = 0.81090 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.115205 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: 1.9114 -1.7028 5.1592 -0.4527 0.0069 -0.4533 0.0020 -0.4535 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: 0.1049 0.7006 0.0925 0.7375 0.8914 0.7251 0.9454 0.8376 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.231493802 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.030519673 Ry :2S 001: 2S -472.031261997 Ry :2PP001: 2P* -445.569781059 Ry :2P 001: 2P -412.744610214 Ry :3S 001: 3S -100.649428114 Ry :3PP001: 3P* -89.449597323 Ry :3P 001: 3P -82.998915607 Ry :3DD001: 3D* -63.428561391 Ry :3D 001: 3D -62.043511767 Ry :4S 001: 4S -19.351563990 Ry :4PP001: 4P* -15.192079956 Ry :4P 001: 4P -13.806293603 Ry :4DD001: 4D* -6.979692225 Ry :4D 001: 4D -6.736795799 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 573.109543 0.000000 595355.546248 595928.655791 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8847935 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.1144735 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8718167 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.1281833 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0169459 :DIS : CHARGE DISTANCE ( 0.0169459 for atom 1 spin 1) 0.0169459 :BIG check (qbig,qrms,qtot) 0.565D-02 0.120D-01 0.169D-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 4.16887 DISTAN 0.0001456 :CHARG: CLM CHARGE TOTAL 5.97256 DISTAN 0.0024601 :REDuction and DMIX in Broyd: 1.0667 0.2000 :INFO : Dynamic rescale 0.936D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.6145 Expected 0.0492 Next 0.0451 All 0.5893 :INFO : Bounds 0.959D-01 0.200D+00 0.222D+01 0.959D-01 :DIRM : MEMORY 8/8 RESCALE 9.359 RED 0.614 PRED 0.049 NEXT 0.045 :INFO : DMIXM and Projections 0.959D-01 0.451D-01 :DIRP : |BROYD|= 0.329D-02 |PRATT|= 0.180D-02 ANGLE= 42.2 DEGREES :DIRB : |BROYD|= 0.132D-01 |PRATT|= 0.149D-01 ANGLE= 27.3 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8728042 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1271958 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.797271 ------- Ce_alpha.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43375E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9623719E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9623719E-04 :DEN : DENSITY INTEGRALS = -6798.398143 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.56741 -2.56741 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54174 -2.56741 -0.97433 v5,v5c,v5x -3.54174 -2.56741 -0.97433 :VZERY:v0,v0c,v0x -0.76656 0.00000 -0.76656 v5,v5c,v5x -0.76656 0.00000 -0.76656 :VZERX:v0,v0c,v0x -0.76656 0.00000 -0.76656 v5,v5c,v5x -0.76656 0.00000 -0.76656 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7450 E(BOTTOM)= -2.170 E(TOP)= -1.320 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.4050 E(BOTTOM)= -1.100 E(TOP)= 0.290 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6900 E(BOTTOM)= 0.690 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4500 E(BOTTOM)= 0.450 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7386450 -0.3737196 -0.3737196 -0.3737196 0.5780253 :EIG00006: 0.8192126 0.8595583 0.8595583 0.8595583 0.9136195 :EIG00011: 0.9136195 0.9136195 0.9257983 0.9257983 0.9257983 :EIG00016: 1.1622420 1.1622420 1.6033907 1.8775851 1.8775851 :EIG00021: 1.8775851 1.9366859 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7386450 -1.7386450 -0.5076201 -0.5076201 -0.3070178 -0.3070178 -0.3070178 -0.3070178 0.5780253 0.5780253 0.8178634 0.8178634 0.8526849 0.8526849 0.8526849 0.8526849 0.8690554 0.8690554 0.9112520 0.9112520 0.9175358 0.9175358 0.9175358 0.9175358 0.9220904 0.9220904 0.9220904 0.9220904 0.9324600 0.9324600 1.1626190 1.1626190 1.1626190 1.1626190 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.607267 -0.507620 1.00000000 :BAN00005: 5 -0.446725 -0.307018 1.00000000 :BAN00006: 6 -0.446725 -0.307018 1.00000000 :BAN00007: 7 -0.402337 -0.307018 1.00000000 :BAN00008: 8 -0.402337 -0.307018 1.00000000 :BAN00009: 9 0.578025 0.772785 1.00000000 :BAN00010: 10 0.578025 0.772785 1.00000000 :BAN00011: 11 0.653694 0.839686 0.97085285 :BAN00012: 12 0.653694 0.839686 0.97085285 :BAN00013: 13 0.798558 0.865725 0.02914233 :BAN00014: 14 0.798558 0.865725 0.02914233 :BAN00015: 15 0.841111 0.869115 0.00000000 :BAN00016: 16 0.841111 0.869115 0.00000000 :BAN00017: 17 0.863796 0.886508 0.00000000 :BAN00018: 18 0.863796 0.886508 0.00000000 :BAN00019: 19 0.875631 0.911252 0.00000000 Energy to separate low and high energystates: 0.52803 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.32060 :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 = 0.81061 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.119147 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: 1.9115 -1.7034 5.1598 -0.4532 0.0069 -0.4538 0.0020 -0.4540 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: 0.1049 0.7009 0.0923 0.7374 0.8900 0.7246 0.9504 0.8367 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.241534762 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.033145476 Ry :2S 001: 2S -472.033780206 Ry :2PP001: 2P* -445.572321418 Ry :2P 001: 2P -412.747142462 Ry :3S 001: 3S -100.651757828 Ry :3PP001: 3P* -89.451937572 Ry :3P 001: 3P -83.001242877 Ry :3DD001: 3D* -63.430916995 Ry :3D 001: 3D -62.045863276 Ry :4S 001: 4S -19.353434584 Ry :4PP001: 4P* -15.193918912 Ry :4P 001: 4P -13.808089440 Ry :4DD001: 4D* -6.981398343 Ry :4D 001: 4D -6.738486760 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 573.209486 0.000000 595355.660998 595928.870484 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8808523 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.1184154 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8728042 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.1271958 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0108001 :DIS : CHARGE DISTANCE ( 0.0108001 for atom 1 spin 1) 0.0108001 :BIG check (qbig,qrms,qtot) 0.360D-02 0.764D-02 0.108D-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 4.16823 DISTAN 0.0000950 :CHARG: CLM CHARGE TOTAL 5.97254 DISTAN 0.0015707 :REDuction and DMIX in Broyd: 1.0786 0.2000 :INFO : Dynamic rescale 0.926D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.6456 Expected 0.0451 Next 0.0952 All 0.6387 :INFO : Bounds 0.150D+00 0.200D+00 0.105D+01 0.150D+00 :DIRM : MEMORY 8/8 RESCALE 9.261 RED 0.646 PRED 0.045 NEXT 0.095 :INFO : DMIXM and Projections 0.150D+00 0.952D-01 :DIRP : |BROYD|= 0.280D-02 |PRATT|= 0.182D-02 ANGLE= 32.0 DEGREES :DIRB : |BROYD|= 0.187D-01 |PRATT|= 0.149D-01 ANGLE= 24.2 DEGREES MSEC1 MIXING SCHEME WITH 0.150 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8741784 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1258216 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.801530 ------- Ce_alpha.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43384E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9566366E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9566366E-04 :DEN : DENSITY INTEGRALS = -6798.279691 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.56804 -2.56804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54246 -2.56804 -0.97443 v5,v5c,v5x -3.54246 -2.56804 -0.97443 :VZERY:v0,v0c,v0x -0.76664 0.00000 -0.76664 v5,v5c,v5x -0.76664 0.00000 -0.76664 :VZERX:v0,v0c,v0x -0.76664 0.00000 -0.76664 v5,v5c,v5x -0.76664 0.00000 -0.76664 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7450 E(BOTTOM)= -2.170 E(TOP)= -1.320 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.4100 E(BOTTOM)= -1.100 E(TOP)= 0.280 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6900 E(BOTTOM)= 0.690 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4500 E(BOTTOM)= 0.450 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7395291 -0.3744555 -0.3744555 -0.3744555 0.5779520 :EIG00006: 0.8178236 0.8579763 0.8579763 0.8579763 0.9118351 :EIG00011: 0.9118351 0.9118351 0.9255840 0.9255840 0.9255840 :EIG00016: 1.1619282 1.1619282 1.6029251 1.8773053 1.8773053 :EIG00021: 1.8773053 1.9368662 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7395291 -1.7395291 -0.5083957 -0.5083957 -0.3077338 -0.3077338 -0.3077338 -0.3077338 0.5779520 0.5779520 0.8164653 0.8164653 0.8510868 0.8510868 0.8510868 0.8510868 0.8674855 0.8674855 0.9094746 0.9094746 0.9157627 0.9157627 0.9157627 0.9157627 0.9218737 0.9218737 0.9218737 0.9218737 0.9322494 0.9322494 1.1623058 1.1623058 1.1623058 1.1623058 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.607923 -0.508396 1.00000000 :BAN00005: 5 -0.447304 -0.307734 1.00000000 :BAN00006: 6 -0.447304 -0.307734 1.00000000 :BAN00007: 7 -0.402960 -0.307734 1.00000000 :BAN00008: 8 -0.402960 -0.307734 1.00000000 :BAN00009: 9 0.577952 0.772334 1.00000000 :BAN00010: 10 0.577952 0.772334 1.00000000 :BAN00011: 11 0.653585 0.838921 0.97085937 :BAN00012: 12 0.653585 0.838921 0.97085937 :BAN00013: 13 0.797759 0.864055 0.02913815 :BAN00014: 14 0.797759 0.864055 0.02913815 :BAN00015: 15 0.839821 0.867456 0.00000000 :BAN00016: 16 0.839821 0.867456 0.00000000 :BAN00017: 17 0.862372 0.884887 0.00000000 :BAN00018: 18 0.862372 0.884887 0.00000000 :BAN00019: 19 0.874213 0.909475 0.00000000 Energy to separate low and high energystates: 0.52795 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.31964 :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 = 0.81037 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.123171 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: 1.9115 -1.7044 5.1605 -0.4538 0.0069 -0.4545 0.0020 -0.4546 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: 0.1047 0.7007 0.0922 0.7371 0.8893 0.7243 0.9545 0.8356 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.255169347 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.035165762 Ry :2S 001: 2S -472.036048036 Ry :2PP001: 2P* -445.574534489 Ry :2P 001: 2P -412.749375435 Ry :3S 001: 3S -100.654424770 Ry :3PP001: 3P* -89.454587022 Ry :3P 001: 3P -83.003904592 Ry :3DD001: 3D* -63.433535176 Ry :3D 001: 3D -62.048487182 Ry :4S 001: 4S -19.355868395 Ry :4PP001: 4P* -15.196312762 Ry :4P 001: 4P -13.810435022 Ry :4DD001: 4D* -6.983632689 Ry :4D 001: 4D -6.740703592 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 573.292126 0.000000 595355.674702 595928.966828 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8768278 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.1224408 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8741784 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.1258216 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0043854 :DIS : CHARGE DISTANCE ( 0.0043854 for atom 1 spin 1) 0.0043854 :BIG check (qbig,qrms,qtot) 0.146D-02 0.310D-02 0.439D-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 4.16793 DISTAN 0.0000472 :CHARG: CLM CHARGE TOTAL 5.97251 DISTAN 0.0006413 :REDuction and DMIX in Broyd: 1.0913 0.2000 :INFO : Dynamic rescale 0.903D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.4548 Expected 0.0952 Next 0.1645 All 0.4097 :INFO : Bounds 0.300D+00 0.200D+00 0.608D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 9.030 RED 0.455 PRED 0.095 NEXT 0.165 :INFO : DMIXM and Projections 0.200D+00 0.165D+00 :DIRP : |BROYD|= 0.259D-02 |PRATT|= 0.117D-02 ANGLE= 27.6 DEGREES :DIRB : |BROYD|= 0.106D-01 |PRATT|= 0.810D-02 ANGLE= 31.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8748087 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1251913 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.807419 ------- Ce_alpha.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43386E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9508042E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9508042E-04 :DEN : DENSITY INTEGRALS = -6798.227009 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.56823 -2.56823 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54273 -2.56823 -0.97450 v5,v5c,v5x -3.54273 -2.56823 -0.97450 :VZERY:v0,v0c,v0x -0.76668 0.00000 -0.76668 v5,v5c,v5x -0.76668 0.00000 -0.76668 :VZERX:v0,v0c,v0x -0.76668 0.00000 -0.76668 v5,v5c,v5x -0.76668 0.00000 -0.76668 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7450 E(BOTTOM)= -2.170 E(TOP)= -1.320 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.4100 E(BOTTOM)= -1.100 E(TOP)= 0.280 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6900 E(BOTTOM)= 0.690 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4500 E(BOTTOM)= 0.450 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7399438 -0.3747997 -0.3747997 -0.3747997 0.5779132 :EIG00006: 0.8171704 0.8572412 0.8572412 0.8572412 0.9110027 :EIG00011: 0.9110027 0.9110027 0.9254805 0.9254805 0.9254805 :EIG00016: 1.1617846 1.1617846 1.6026976 1.8771740 1.8771740 :EIG00021: 1.8771740 1.9369538 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7399438 -1.7399438 -0.5087586 -0.5087586 -0.3080686 -0.3080686 -0.3080686 -0.3080686 0.5779132 0.5779132 0.8158080 0.8158080 0.8503441 0.8503441 0.8503441 0.8503441 0.8667560 0.8667560 0.9086454 0.9086454 0.9149356 0.9149356 0.9149356 0.9149356 0.9217692 0.9217692 0.9217692 0.9217692 0.9321477 0.9321477 1.1621624 1.1621624 1.1621624 1.1621624 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.608231 -0.508759 1.00000000 :BAN00005: 5 -0.447575 -0.308069 1.00000000 :BAN00006: 6 -0.447575 -0.308069 1.00000000 :BAN00007: 7 -0.403251 -0.308069 1.00000000 :BAN00008: 8 -0.403251 -0.308069 1.00000000 :BAN00009: 9 0.577913 0.772116 1.00000000 :BAN00010: 10 0.577913 0.772116 1.00000000 :BAN00011: 11 0.653529 0.838542 0.97083886 :BAN00012: 12 0.653529 0.838542 0.97083886 :BAN00013: 13 0.797385 0.863275 0.02916114 :BAN00014: 14 0.797385 0.863275 0.02916114 :BAN00015: 15 0.839218 0.866681 0.00000000 :BAN00016: 16 0.839218 0.866681 0.00000000 :BAN00017: 17 0.861714 0.884129 0.00000000 :BAN00018: 18 0.861714 0.884129 0.00000000 :BAN00019: 19 0.873554 0.908645 0.00000000 Energy to separate low and high energystates: 0.52791 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.31919 :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 = 0.81022 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.125270 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 -1.7048 5.1608 -0.4541 0.0068 -0.4548 0.0020 -0.4549 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: 0.1047 0.7009 0.0921 0.7364 0.8888 0.7241 0.9569 0.8351 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.261475179 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.035970292 Ry :2S 001: 2S -472.036993357 Ry :2PP001: 2P* -445.575449227 Ry :2P 001: 2P -412.750301339 Ry :3S 001: 3S -100.655601474 Ry :3PP001: 3P* -89.455753159 Ry :3P 001: 3P -83.005079092 Ry :3DD001: 3D* -63.434682770 Ry :3D 001: 3D -62.049638344 Ry :4S 001: 4S -19.356995138 Ry :4PP001: 4P* -15.197421183 Ry :4P 001: 4P -13.811522464 Ry :4DD001: 4D* -6.984669031 Ry :4D 001: 4D -6.741732176 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 573.342694 0.000000 595355.669117 595929.011811 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8747292 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.1245399 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8748087 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.1251913 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010782 :DIS : CHARGE DISTANCE ( 0.0010782 for atom 1 spin 1) 0.0010782 :BIG check (qbig,qrms,qtot) 0.359D-03 0.762D-03 0.108D-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 4.16762 DISTAN 0.0000171 :CHARG: CLM CHARGE TOTAL 5.97250 DISTAN 0.0001615 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.856D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.3120 Expected 0.1645 Next 0.2595 All 0.2544 :INFO : Bounds 0.400D+00 0.200D+00 0.385D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 8.560 RED 0.312 PRED 0.165 NEXT 0.259 :INFO : DMIXM and Projections 0.200D+00 0.259D+00 :DIRP : |BROYD|= 0.155D-02 |PRATT|= 0.403D-03 ANGLE= 27.2 DEGREES :DIRB : |BROYD|= 0.354D-02 |PRATT|= 0.206D-02 ANGLE= 66.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8747234 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1252766 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.810094 ------- Ce_alpha.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43384E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9456585E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9456585E-04 :DEN : DENSITY INTEGRALS = -6798.236566 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.56806 -2.56806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54259 -2.56806 -0.97453 v5,v5c,v5x -3.54259 -2.56806 -0.97453 :VZERY:v0,v0c,v0x -0.76667 0.00000 -0.76667 v5,v5c,v5x -0.76667 0.00000 -0.76667 :VZERX:v0,v0c,v0x -0.76667 0.00000 -0.76667 v5,v5c,v5x -0.76667 0.00000 -0.76667 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7450 E(BOTTOM)= -2.170 E(TOP)= -1.320 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.4100 E(BOTTOM)= -1.100 E(TOP)= 0.280 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6900 E(BOTTOM)= 0.690 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4500 E(BOTTOM)= 0.450 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7398975 -0.3747600 -0.3747600 -0.3747600 0.5779101 :EIG00006: 0.8172308 0.8573283 0.8573283 0.8573283 0.9110923 :EIG00011: 0.9110923 0.9110923 0.9254875 0.9254875 0.9254875 :EIG00016: 1.1618068 1.1618068 1.6026999 1.8771858 1.8771858 :EIG00021: 1.8771858 1.9369465 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7398975 -1.7398975 -0.5087169 -0.5087169 -0.3080299 -0.3080299 -0.3080299 -0.3080299 0.5779101 0.5779101 0.8158690 0.8158690 0.8504318 0.8504318 0.8504318 0.8504318 0.8668424 0.8668424 0.9087346 0.9087346 0.9150250 0.9150250 0.9150250 0.9150250 0.9217763 0.9217763 0.9217763 0.9217763 0.9321544 0.9321544 1.1621845 1.1621845 1.1621845 1.1621845 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.608196 -0.508717 1.00000000 :BAN00005: 5 -0.447545 -0.308030 1.00000000 :BAN00006: 6 -0.447545 -0.308030 1.00000000 :BAN00007: 7 -0.403218 -0.308030 1.00000000 :BAN00008: 8 -0.403218 -0.308030 1.00000000 :BAN00009: 9 0.577910 0.772133 1.00000000 :BAN00010: 10 0.577910 0.772133 1.00000000 :BAN00011: 11 0.653525 0.838582 0.97084498 :BAN00012: 12 0.653525 0.838582 0.97084498 :BAN00013: 13 0.797428 0.863359 0.02915502 :BAN00014: 14 0.797428 0.863359 0.02915502 :BAN00015: 15 0.839282 0.866765 0.00000000 :BAN00016: 16 0.839282 0.866765 0.00000000 :BAN00017: 17 0.861785 0.884206 0.00000000 :BAN00018: 18 0.861785 0.884206 0.00000000 :BAN00019: 19 0.873631 0.908735 0.00000000 Energy to separate low and high energystates: 0.52791 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.31924 :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 = 0.81018 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.125342 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 -1.7048 5.1608 -0.4541 0.0068 -0.4548 0.0020 -0.4549 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: 0.1047 0.7009 0.0921 0.7364 0.8886 0.7241 0.9572 0.8351 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.260746264 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.035614420 Ry :2S 001: 2S -472.036699705 Ry :2PP001: 2P* -445.575143490 Ry :2P 001: 2P -412.750000087 Ry :3S 001: 3S -100.655393983 Ry :3PP001: 3P* -89.455541380 Ry :3P 001: 3P -83.004871514 Ry :3DD001: 3D* -63.434464759 Ry :3D 001: 3D -62.049421864 Ry :4S 001: 4S -19.356865713 Ry :4PP001: 4P* -15.197293173 Ry :4P 001: 4P -13.811397597 Ry :4DD001: 4D* -6.984549214 Ry :4D 001: 4D -6.741613443 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 573.340147 0.000000 595355.645989 595928.986136 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8746569 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.1246120 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8747234 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.1252766 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008140 :DIS : CHARGE DISTANCE ( 0.0008140 for atom 1 spin 1) 0.0008140 :BIG check (qbig,qrms,qtot) 0.271D-03 0.576D-03 0.814D-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 4.16752 DISTAN 0.0000079 :CHARG: CLM CHARGE TOTAL 5.97250 DISTAN 0.0001252 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.845D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.6387 Expected 0.2595 Next 0.1161 All 0.7658 :INFO : Bounds 0.261D+00 0.200D+00 0.862D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 8.451 RED 0.639 PRED 0.259 NEXT 0.116 :INFO : DMIXM and Projections 0.200D+00 0.116D+00 :DIRP : |BROYD|= 0.613D-03 |PRATT|= 0.185D-03 ANGLE= 48.3 DEGREES :DIRB : |BROYD|= 0.159D-02 |PRATT|= 0.158D-02 ANGLE= 57.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8747608 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1252392 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.809761 ------- Ce_alpha.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43383E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9447756E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9447756E-04 :DEN : DENSITY INTEGRALS = -6798.231800 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.56802 -2.56802 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54256 -2.56802 -0.97454 v5,v5c,v5x -3.54256 -2.56802 -0.97454 :VZERY:v0,v0c,v0x -0.76667 0.00000 -0.76667 v5,v5c,v5x -0.76667 0.00000 -0.76667 :VZERX:v0,v0c,v0x -0.76667 0.00000 -0.76667 v5,v5c,v5x -0.76667 0.00000 -0.76667 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7450 E(BOTTOM)= -2.170 E(TOP)= -1.320 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.4100 E(BOTTOM)= -1.100 E(TOP)= 0.280 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6900 E(BOTTOM)= 0.690 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4500 E(BOTTOM)= 0.450 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7399230 -0.3747812 -0.3747812 -0.3747812 0.5779031 :EIG00006: 0.8171779 0.8572786 0.8572786 0.8572786 0.9110354 :EIG00011: 0.9110354 0.9110354 0.9254789 0.9254789 0.9254789 :EIG00016: 1.1617991 1.1617991 1.6026716 1.8771727 1.8771727 :EIG00021: 1.8771727 1.9369485 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7399230 -1.7399230 -0.5087392 -0.5087392 -0.3080505 -0.3080505 -0.3080505 -0.3080505 0.5779031 0.5779031 0.8158159 0.8158159 0.8503815 0.8503815 0.8503815 0.8503815 0.8667931 0.8667931 0.9086777 0.9086777 0.9149685 0.9149685 0.9149685 0.9149685 0.9217677 0.9217677 0.9217677 0.9217677 0.9321459 0.9321459 1.1621768 1.1621768 1.1621768 1.1621768 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.608216 -0.508739 1.00000000 :BAN00005: 5 -0.447562 -0.308050 1.00000000 :BAN00006: 6 -0.447562 -0.308050 1.00000000 :BAN00007: 7 -0.403236 -0.308050 1.00000000 :BAN00008: 8 -0.403236 -0.308050 1.00000000 :BAN00009: 9 0.577903 0.772114 1.00000000 :BAN00010: 10 0.577903 0.772114 1.00000000 :BAN00011: 11 0.653517 0.838554 0.97084467 :BAN00012: 12 0.653517 0.838554 0.97084467 :BAN00013: 13 0.797402 0.863306 0.02915521 :BAN00014: 14 0.797402 0.863306 0.02915521 :BAN00015: 15 0.839240 0.866712 0.00000000 :BAN00016: 16 0.839240 0.866712 0.00000000 :BAN00017: 17 0.861740 0.884148 0.00000000 :BAN00018: 18 0.861740 0.884148 0.00000000 :BAN00019: 19 0.873587 0.908678 0.00000000 Energy to separate low and high energystates: 0.52790 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.31920 :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 = 0.81013 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.125331 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 -1.7048 5.1608 -0.4541 0.0068 -0.4548 0.0020 -0.4549 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: 0.1047 0.7009 0.0921 0.7364 0.8885 0.7240 0.9573 0.8351 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.261405391 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.035700678 Ry :2S 001: 2S -472.036804648 Ry :2PP001: 2P* -445.575245170 Ry :2P 001: 2P -412.750102990 Ry :3S 001: 3S -100.655511007 Ry :3PP001: 3P* -89.455658029 Ry :3P 001: 3P -83.004988053 Ry :3DD001: 3D* -63.434581318 Ry :3D 001: 3D -62.049538492 Ry :4S 001: 4S -19.356953042 Ry :4PP001: 4P* -15.197378159 Ry :4P 001: 4P -13.811479529 Ry :4DD001: 4D* -6.984625531 Ry :4D 001: 4D -6.741688787 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 573.352504 0.000000 595355.648816 595929.001320 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8746678 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.1246012 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8747608 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.1252392 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006886 :DIS : CHARGE DISTANCE ( 0.0006886 for atom 1 spin 1) 0.0006886 :BIG check (qbig,qrms,qtot) 0.230D-03 0.487D-03 0.689D-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 4.16749 DISTAN 0.0000080 :CHARG: CLM CHARGE TOTAL 5.97250 DISTAN 0.0001020 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.825D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.9144 Expected 0.1161 Next 0.1164 All 0.8176 :INFO : Bounds 0.245D+00 0.200D+00 0.859D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 8.253 RED 0.914 PRED 0.116 NEXT 0.116 :INFO : DMIXM and Projections 0.200D+00 0.116D+00 :DIRP : |BROYD|= 0.332D-03 |PRATT|= 0.181D-03 ANGLE= 43.8 DEGREES :DIRB : |BROYD|= 0.180D-02 |PRATT|= 0.129D-02 ANGLE= 27.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8748989 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1251011 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.810180 ------- Ce_alpha.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43383E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9438278E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9438278E-04 :DEN : DENSITY INTEGRALS = -6798.220593 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.56806 -2.56806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54261 -2.56806 -0.97455 v5,v5c,v5x -3.54261 -2.56806 -0.97455 :VZERY:v0,v0c,v0x -0.76668 0.00000 -0.76668 v5,v5c,v5x -0.76668 0.00000 -0.76668 :VZERX:v0,v0c,v0x -0.76668 0.00000 -0.76668 v5,v5c,v5x -0.76668 0.00000 -0.76668 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7450 E(BOTTOM)= -2.170 E(TOP)= -1.320 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.4100 E(BOTTOM)= -1.100 E(TOP)= 0.280 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6900 E(BOTTOM)= 0.690 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4500 E(BOTTOM)= 0.450 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7400070 -0.3748513 -0.3748513 -0.3748513 0.5778947 :EIG00006: 0.8170431 0.8571292 0.8571292 0.8571292 0.9108664 :EIG00011: 0.9108664 0.9108664 0.9254574 0.9254574 0.9254574 :EIG00016: 1.1617695 1.1617695 1.6026228 1.8771454 1.8771454 :EIG00021: 1.8771454 1.9369648 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7400070 -1.7400070 -0.5088130 -0.5088130 -0.3081187 -0.3081187 -0.3081187 -0.3081187 0.5778947 0.5778947 0.8156803 0.8156803 0.8502306 0.8502306 0.8502306 0.8502306 0.8666449 0.8666449 0.9085094 0.9085094 0.9148006 0.9148006 0.9148006 0.9148006 0.9217459 0.9217459 0.9217459 0.9217459 0.9321247 0.9321247 1.1621473 1.1621473 1.1621473 1.1621473 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.608278 -0.508813 1.00000000 :BAN00005: 5 -0.447617 -0.308119 1.00000000 :BAN00006: 6 -0.447617 -0.308119 1.00000000 :BAN00007: 7 -0.403296 -0.308119 1.00000000 :BAN00008: 8 -0.403296 -0.308119 1.00000000 :BAN00009: 9 0.577895 0.772068 1.00000000 :BAN00010: 10 0.577895 0.772068 1.00000000 :BAN00011: 11 0.653504 0.838475 0.97083863 :BAN00012: 12 0.653504 0.838475 0.97083863 :BAN00013: 13 0.797325 0.863147 0.02916137 :BAN00014: 14 0.797325 0.863147 0.02916137 :BAN00015: 15 0.839118 0.866554 0.00000000 :BAN00016: 16 0.839118 0.866554 0.00000000 :BAN00017: 17 0.861607 0.883992 0.00000000 :BAN00018: 18 0.861607 0.883992 0.00000000 :BAN00019: 19 0.873452 0.908509 0.00000000 Energy to separate low and high energystates: 0.52789 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.31911 :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 = 0.81001 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.125206 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 -1.7049 5.1609 -0.4542 0.0068 -0.4548 0.0020 -0.4550 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: 0.1048 0.7009 0.0921 0.7363 0.8885 0.7239 0.9571 0.8350 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.263430930 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.035878468 Ry :2S 001: 2S -472.037014375 Ry :2PP001: 2P* -445.575448126 Ry :2P 001: 2P -412.750308419 Ry :3S 001: 3S -100.655766874 Ry :3PP001: 3P* -89.455911882 Ry :3P 001: 3P -83.005243295 Ry :3DD001: 3D* -63.434831813 Ry :3D 001: 3D -62.049789640 Ry :4S 001: 4S -19.357184471 Ry :4PP001: 4P* -15.197605565 Ry :4P 001: 4P -13.811702068 Ry :4DD001: 4D* -6.984837206 Ry :4D 001: 4D -6.741898179 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 573.386762 0.000000 595355.648951 595929.035713 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8747927 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.1244764 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8748989 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.1251011 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005084 :DIS : CHARGE DISTANCE ( 0.0005084 for atom 1 spin 1) 0.0005084 :BIG check (qbig,qrms,qtot) 0.169D-03 0.360D-03 0.508D-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 4.16748 DISTAN 0.0000221 :CHARG: CLM CHARGE TOTAL 5.97250 DISTAN 0.0000733 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.694D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 2.0268 Expected 0.1164 Next 0.1184 All 0.7857 :INFO : Bounds 0.255D+00 0.200D+00 0.845D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 6.941 RED 2.027 PRED 0.116 NEXT 0.118 :INFO : DMIXM and Projections 0.200D+00 0.118D+00 :DIRP : |BROYD|= 0.980D-04 |PRATT|= 0.422D-03 ANGLE= 150.0 DEGREES :DIRB : |BROYD|= 0.241D-03 |PRATT|= 0.101D-02 ANGLE= 75.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8749012 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1250988 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.811462 ------- Ce_alpha.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43383E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9442175E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9442175E-04 :DEN : DENSITY INTEGRALS = -6798.219647 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.56807 -2.56807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54262 -2.56807 -0.97455 v5,v5c,v5x -3.54262 -2.56807 -0.97455 :VZERY:v0,v0c,v0x -0.76668 0.00000 -0.76668 v5,v5c,v5x -0.76668 0.00000 -0.76668 :VZERX:v0,v0c,v0x -0.76668 0.00000 -0.76668 v5,v5c,v5x -0.76668 0.00000 -0.76668 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7450 E(BOTTOM)= -2.170 E(TOP)= -1.320 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.4100 E(BOTTOM)= -1.100 E(TOP)= 0.280 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6900 E(BOTTOM)= 0.690 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4500 E(BOTTOM)= 0.450 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7400115 -0.3748548 -0.3748548 -0.3748548 0.5778937 :EIG00006: 0.8170349 0.8571191 0.8571191 0.8571191 0.9108555 :EIG00011: 0.9108555 0.9108555 0.9254569 0.9254569 0.9254569 :EIG00016: 1.1617680 1.1617680 1.6026205 1.8771425 1.8771425 :EIG00021: 1.8771425 1.9369640 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7400115 -1.7400115 -0.5088167 -0.5088167 -0.3081221 -0.3081221 -0.3081221 -0.3081221 0.5778937 0.5778937 0.8156720 0.8156720 0.8502204 0.8502204 0.8502204 0.8502204 0.8666349 0.8666349 0.9084985 0.9084985 0.9147897 0.9147897 0.9147897 0.9147897 0.9217454 0.9217454 0.9217454 0.9217454 0.9321243 0.9321243 1.1621458 1.1621458 1.1621458 1.1621458 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.608281 -0.508817 1.00000000 :BAN00005: 5 -0.447620 -0.308122 1.00000000 :BAN00006: 6 -0.447620 -0.308122 1.00000000 :BAN00007: 7 -0.403299 -0.308122 1.00000000 :BAN00008: 8 -0.403299 -0.308122 1.00000000 :BAN00009: 9 0.577894 0.772066 1.00000000 :BAN00010: 10 0.577894 0.772066 1.00000000 :BAN00011: 11 0.653504 0.838470 0.97083525 :BAN00012: 12 0.653504 0.838470 0.97083525 :BAN00013: 13 0.797320 0.863137 0.02916039 :BAN00014: 14 0.797320 0.863137 0.02916039 :BAN00015: 15 0.839110 0.866544 0.00000000 :BAN00016: 16 0.839110 0.866544 0.00000000 :BAN00017: 17 0.861598 0.883982 0.00000000 :BAN00018: 18 0.861598 0.883982 0.00000000 :BAN00019: 19 0.873443 0.908498 0.00000000 Energy to separate low and high energystates: 0.52789 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.31911 :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 = 0.80996 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.125312 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 -1.7049 5.1609 -0.4542 0.0068 -0.4549 0.0020 -0.4550 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: 0.1048 0.7008 0.0920 0.7363 0.8883 0.7239 0.9574 0.8349 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.263672204 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.035904875 Ry :2S 001: 2S -472.037038541 Ry :2PP001: 2P* -445.575472754 Ry :2P 001: 2P -412.750332878 Ry :3S 001: 3S -100.655787772 Ry :3PP001: 3P* -89.455932944 Ry :3P 001: 3P -83.005264189 Ry :3DD001: 3D* -63.434853106 Ry :3D 001: 3D -62.049810873 Ry :4S 001: 4S -19.357201143 Ry :4PP001: 4P* -15.197621906 Ry :4P 001: 4P -13.811717972 Ry :4DD001: 4D* -6.984852156 Ry :4D 001: 4D -6.741912917 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 573.394897 0.000000 595355.650372 595929.045269 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8746869 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.1245822 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8749012 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.1250988 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003612 :DIS : CHARGE DISTANCE ( 0.0003612 for atom 1 spin 1) 0.0003612 :BIG check (qbig,qrms,qtot) 0.120D-03 0.255D-03 0.361D-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 4.16746 DISTAN 0.0000290 :CHARG: CLM CHARGE TOTAL 5.97250 DISTAN 0.0000469 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.538D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 1.0317 Expected 0.1184 Next 0.1376 All 0.7464 :INFO : Bounds 0.268D+00 0.200D+00 0.727D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.383 RED 1.032 PRED 0.118 NEXT 0.138 :INFO : DMIXM and Projections 0.200D+00 0.138D+00 :DIRP : |BROYD|= 0.269D-03 |PRATT|= 0.429D-03 ANGLE= 34.6 DEGREES :DIRB : |BROYD|= 0.141D-02 |PRATT|= 0.726D-03 ANGLE= 51.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8750151 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1249849 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.811663 ------- Ce_alpha.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43384E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9427091E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9427091E-04 :DEN : DENSITY INTEGRALS = -6798.211296 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.56809 -2.56809 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54266 -2.56809 -0.97457 v5,v5c,v5x -3.54266 -2.56809 -0.97457 :VZERY:v0,v0c,v0x -0.76669 0.00000 -0.76669 v5,v5c,v5x -0.76669 0.00000 -0.76669 :VZERX:v0,v0c,v0x -0.76669 0.00000 -0.76669 v5,v5c,v5x -0.76669 0.00000 -0.76669 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7450 E(BOTTOM)= -2.170 E(TOP)= -1.320 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.4100 E(BOTTOM)= -1.100 E(TOP)= 0.280 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6900 E(BOTTOM)= 0.690 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4500 E(BOTTOM)= 0.450 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7400785 -0.3749110 -0.3749110 -0.3749110 0.5778881 :EIG00006: 0.8169306 0.8570037 0.8570037 0.8570037 0.9107245 :EIG00011: 0.9107245 0.9107245 0.9254387 0.9254387 0.9254387 :EIG00016: 1.1617443 1.1617443 1.6025826 1.8771234 1.8771234 :EIG00021: 1.8771234 1.9369804 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7400785 -1.7400785 -0.5088758 -0.5088758 -0.3081768 -0.3081768 -0.3081768 -0.3081768 0.5778881 0.5778881 0.8155671 0.8155671 0.8501038 0.8501038 0.8501038 0.8501038 0.8665204 0.8665204 0.9083680 0.9083680 0.9146595 0.9146595 0.9146595 0.9146595 0.9217271 0.9217271 0.9217271 0.9217271 0.9321064 0.9321064 1.1621222 1.1621222 1.1621222 1.1621222 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.608332 -0.508876 1.00000000 :BAN00005: 5 -0.447665 -0.308177 1.00000000 :BAN00006: 6 -0.447665 -0.308177 1.00000000 :BAN00007: 7 -0.403346 -0.308177 1.00000000 :BAN00008: 8 -0.403346 -0.308177 1.00000000 :BAN00009: 9 0.577888 0.772030 1.00000000 :BAN00010: 10 0.577888 0.772030 1.00000000 :BAN00011: 11 0.653493 0.838409 0.97083271 :BAN00012: 12 0.653493 0.838409 0.97083271 :BAN00013: 13 0.797261 0.863014 0.02916729 :BAN00014: 14 0.797261 0.863014 0.02916729 :BAN00015: 15 0.839015 0.866422 0.00000000 :BAN00016: 16 0.839015 0.866422 0.00000000 :BAN00017: 17 0.861495 0.883862 0.00000000 :BAN00018: 18 0.861495 0.883862 0.00000000 :BAN00019: 19 0.873340 0.908368 0.00000000 Energy to separate low and high energystates: 0.52789 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.31904 :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 = 0.80991 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.125528 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 -1.7049 5.1609 -0.4542 0.0068 -0.4549 0.0020 -0.4550 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: 0.1048 0.7008 0.0920 0.7362 0.8882 0.7239 0.9576 0.8349 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.264876917 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.036033135 Ry :2S 001: 2S -472.037189853 Ry :2PP001: 2P* -445.575619105 Ry :2P 001: 2P -412.750481041 Ry :3S 001: 3S -100.655975195 Ry :3PP001: 3P* -89.456118742 Ry :3P 001: 3P -83.005451218 Ry :3DD001: 3D* -63.435036107 Ry :3D 001: 3D -62.049994415 Ry :4S 001: 4S -19.357377109 Ry :4PP001: 4P* -15.197795051 Ry :4P 001: 4P -13.811887804 Ry :4DD001: 4D* -6.985014212 Ry :4D 001: 4D -6.742074377 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 573.409565 0.000000 595355.649576 595929.059141 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8744708 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.1247983 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8750151 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.1249849 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003677 :DIS : CHARGE DISTANCE ( 0.0003677 for atom 1 spin 1) 0.0003677 :BIG check (qbig,qrms,qtot) 0.123D-03 0.260D-03 0.368D-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 4.16745 DISTAN 0.0000287 :CHARG: CLM CHARGE TOTAL 5.97250 DISTAN 0.0000408 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.9326 Expected 0.1376 Next 0.1512 All 0.9048 :INFO : Bounds 0.221D+00 0.200D+00 0.661D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.460 RED 0.933 PRED 0.138 NEXT 0.151 :INFO : DMIXM and Projections 0.200D+00 0.151D+00 :DIRP : |BROYD|= 0.110D-03 |PRATT|= 0.352D-03 ANGLE= 159.5 DEGREES :DIRB : |BROYD|= 0.455D-03 |PRATT|= 0.620D-03 ANGLE= 75.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8749701 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1250299 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.812284 ------- Ce_alpha.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43384E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9434002E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9434002E-04 :DEN : DENSITY INTEGRALS = -6798.214283 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.56808 -2.56808 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54264 -2.56808 -0.97456 v5,v5c,v5x -3.54264 -2.56808 -0.97456 :VZERY:v0,v0c,v0x -0.76668 0.00000 -0.76668 v5,v5c,v5x -0.76668 0.00000 -0.76668 :VZERX:v0,v0c,v0x -0.76668 0.00000 -0.76668 v5,v5c,v5x -0.76668 0.00000 -0.76668 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7450 E(BOTTOM)= -2.170 E(TOP)= -1.320 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.4100 E(BOTTOM)= -1.100 E(TOP)= 0.280 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6900 E(BOTTOM)= 0.690 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4500 E(BOTTOM)= 0.450 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7400542 -0.3748904 -0.3748904 -0.3748904 0.5778901 :EIG00006: 0.8169681 0.8570445 0.8570445 0.8570445 0.9107709 :EIG00011: 0.9107709 0.9107709 0.9254458 0.9254458 0.9254458 :EIG00016: 1.1617531 1.1617531 1.6025969 1.8771299 1.8771299 :EIG00021: 1.8771299 1.9369740 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7400542 -1.7400542 -0.5088543 -0.5088543 -0.3081568 -0.3081568 -0.3081568 -0.3081568 0.5778901 0.5778901 0.8156048 0.8156048 0.8501451 0.8501451 0.8501451 0.8501451 0.8665609 0.8665609 0.9084142 0.9084142 0.9147057 0.9147057 0.9147057 0.9147057 0.9217342 0.9217342 0.9217342 0.9217342 0.9321134 0.9321134 1.1621309 1.1621309 1.1621309 1.1621309 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.608313 -0.508854 1.00000000 :BAN00005: 5 -0.447648 -0.308157 1.00000000 :BAN00006: 6 -0.447648 -0.308157 1.00000000 :BAN00007: 7 -0.403329 -0.308157 1.00000000 :BAN00008: 8 -0.403329 -0.308157 1.00000000 :BAN00009: 9 0.577890 0.772043 1.00000000 :BAN00010: 10 0.577890 0.772043 1.00000000 :BAN00011: 11 0.653498 0.838431 0.97083442 :BAN00012: 12 0.653498 0.838431 0.97083442 :BAN00013: 13 0.797282 0.863058 0.02916558 :BAN00014: 14 0.797282 0.863058 0.02916558 :BAN00015: 15 0.839049 0.866466 0.00000000 :BAN00016: 16 0.839049 0.866466 0.00000000 :BAN00017: 17 0.861532 0.883905 0.00000000 :BAN00018: 18 0.861532 0.883905 0.00000000 :BAN00019: 19 0.873377 0.908414 0.00000000 Energy to separate low and high energystates: 0.52789 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.31906 :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 = 0.80990 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.125543 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 -1.7049 5.1609 -0.4542 0.0068 -0.4549 0.0020 -0.4550 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: 0.1048 0.7009 0.0920 0.7362 0.8881 0.7238 0.9577 0.8349 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.264466856 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.035986744 Ry :2S 001: 2S -472.037135065 Ry :2PP001: 2P* -445.575566101 Ry :2P 001: 2P -412.750427385 Ry :3S 001: 3S -100.655907898 Ry :3PP001: 3P* -89.456052000 Ry :3P 001: 3P -83.005384074 Ry :3DD001: 3D* -63.434970300 Ry :3D 001: 3D -62.049928426 Ry :4S 001: 4S -19.357315075 Ry :4PP001: 4P* -15.197734006 Ry :4P 001: 4P -13.811827947 Ry :4DD001: 4D* -6.984957047 Ry :4D 001: 4D -6.742017638 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 573.406447 0.000000 595355.649785 595929.056232 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8744563 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.1248128 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8749701 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.1250299 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003847 :DIS : CHARGE DISTANCE ( 0.0003847 for atom 1 spin 1) 0.0003847 :BIG check (qbig,qrms,qtot) 0.128D-03 0.272D-03 0.385D-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 4.16744 DISTAN 0.0000310 :CHARG: CLM CHARGE TOTAL 5.97250 DISTAN 0.0000422 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 1.0561 Expected 0.1512 Next 0.1316 All 1.0455 :INFO : Bounds 0.200D+00 0.200D+00 0.760D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.873 RED 1.056 PRED 0.151 NEXT 0.132 :INFO : DMIXM and Projections 0.200D+00 0.132D+00 :DIRP : |BROYD|= 0.175D-03 |PRATT|= 0.330D-03 ANGLE= 17.3 DEGREES :DIRB : |BROYD|= 0.805D-03 |PRATT|= 0.622D-03 ANGLE= 103.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8750492 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1249508 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.812087 ------- Ce_alpha.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43384E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9419863E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9419863E-04 :DEN : DENSITY INTEGRALS = -6798.209416 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.56809 -2.56809 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54267 -2.56809 -0.97458 v5,v5c,v5x -3.54267 -2.56809 -0.97458 :VZERY:v0,v0c,v0x -0.76669 0.00000 -0.76669 v5,v5c,v5x -0.76669 0.00000 -0.76669 :VZERX:v0,v0c,v0x -0.76669 0.00000 -0.76669 v5,v5c,v5x -0.76669 0.00000 -0.76669 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7450 E(BOTTOM)= -2.170 E(TOP)= -1.320 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.4100 E(BOTTOM)= -1.100 E(TOP)= 0.280 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6900 E(BOTTOM)= 0.690 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4500 E(BOTTOM)= 0.450 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7400960 -0.3749257 -0.3749257 -0.3749257 0.5778867 :EIG00006: 0.8169049 0.8569755 0.8569755 0.8569755 0.9106921 :EIG00011: 0.9106921 0.9106921 0.9254336 0.9254336 0.9254336 :EIG00016: 1.1617381 1.1617381 1.6025731 1.8771192 1.8771192 :EIG00021: 1.8771192 1.9369855 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7400960 -1.7400960 -0.5088913 -0.5088913 -0.3081912 -0.3081912 -0.3081912 -0.3081912 0.5778867 0.5778867 0.8155413 0.8155413 0.8500753 0.8500753 0.8500753 0.8500753 0.8664924 0.8664924 0.9083357 0.9083357 0.9146273 0.9146273 0.9146273 0.9146273 0.9217218 0.9217218 0.9217218 0.9217218 0.9321013 0.9321013 1.1621159 1.1621159 1.1621159 1.1621159 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.608345 -0.508891 1.00000000 :BAN00005: 5 -0.447676 -0.308191 1.00000000 :BAN00006: 6 -0.447676 -0.308191 1.00000000 :BAN00007: 7 -0.403359 -0.308191 1.00000000 :BAN00008: 8 -0.403359 -0.308191 1.00000000 :BAN00009: 9 0.577887 0.772021 1.00000000 :BAN00010: 10 0.577887 0.772021 1.00000000 :BAN00011: 11 0.653490 0.838393 0.97083141 :BAN00012: 12 0.653490 0.838393 0.97083141 :BAN00013: 13 0.797246 0.862984 0.02916859 :BAN00014: 14 0.797246 0.862984 0.02916859 :BAN00015: 15 0.838991 0.866392 0.00000000 :BAN00016: 16 0.838991 0.866392 0.00000000 :BAN00017: 17 0.861469 0.883833 0.00000000 :BAN00018: 18 0.861469 0.883833 0.00000000 :BAN00019: 19 0.873314 0.908336 0.00000000 Energy to separate low and high energystates: 0.52789 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.31902 :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 = 0.80988 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.125670 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 -1.7050 5.1609 -0.4542 0.0068 -0.4549 0.0020 -0.4551 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: 0.1048 0.7011 0.0920 0.7360 0.8881 0.7238 0.9579 0.8348 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.265173611 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.036057942 Ry :2S 001: 2S -472.037220364 Ry :2PP001: 2P* -445.575648352 Ry :2P 001: 2P -412.750510750 Ry :3S 001: 3S -100.656016100 Ry :3PP001: 3P* -89.456159153 Ry :3P 001: 3P -83.005492061 Ry :3DD001: 3D* -63.435075629 Ry :3D 001: 3D -62.050034109 Ry :4S 001: 4S -19.357418854 Ry :4PP001: 4P* -15.197836228 Ry :4P 001: 4P -13.811928363 Ry :4DD001: 4D* -6.985053153 Ry :4D 001: 4D -6.742113080 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 573.413803 0.000000 595355.648745 595929.062547 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8743293 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.1249399 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8750492 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.1249508 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005307 :DIS : CHARGE DISTANCE ( 0.0005307 for atom 1 spin 1) 0.0005307 :BIG check (qbig,qrms,qtot) 0.177D-03 0.375D-03 0.531D-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 4.16745 DISTAN 0.0000282 :CHARG: CLM CHARGE TOTAL 5.97250 DISTAN 0.0000663 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 1.2847 Expected 0.1316 Next 0.0888 All 1.4316 :INFO : Bounds 0.140D+00 0.200D+00 0.113D+01 0.140D+00 :DIRM : MEMORY 8/8 RESCALE 3.636 RED 1.285 PRED 0.132 NEXT 0.089 :INFO : DMIXM and Projections 0.140D+00 0.888D-01 :DIRP : |BROYD|= 0.206D-03 |PRATT|= 0.197D-03 ANGLE= 24.9 DEGREES :DIRB : |BROYD|= 0.957D-03 |PRATT|= 0.612D-03 ANGLE= 26.8 DEGREES MSEC1 MIXING SCHEME WITH 0.140 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8750239 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1249761 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.812427 ------- Ce_alpha.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43383E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9409390E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9409390E-04 :DEN : DENSITY INTEGRALS = -6798.214213 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.56804 -2.56804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54263 -2.56804 -0.97460 v5,v5c,v5x -3.54263 -2.56804 -0.97460 :VZERY:v0,v0c,v0x -0.76669 0.00000 -0.76669 v5,v5c,v5x -0.76669 0.00000 -0.76669 :VZERX:v0,v0c,v0x -0.76669 0.00000 -0.76669 v5,v5c,v5x -0.76669 0.00000 -0.76669 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7450 E(BOTTOM)= -2.170 E(TOP)= -1.320 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.4100 E(BOTTOM)= -1.100 E(TOP)= 0.280 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6900 E(BOTTOM)= 0.690 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4500 E(BOTTOM)= 0.450 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7400660 -0.3749015 -0.3749015 -0.3749015 0.5778899 :EIG00006: 0.8169573 0.8570369 0.8570369 0.8570369 0.9107605 :EIG00011: 0.9107605 0.9107605 0.9254383 0.9254383 0.9254383 :EIG00016: 1.1617480 1.1617480 1.6025884 1.8771324 1.8771324 :EIG00021: 1.8771324 1.9369836 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7400660 -1.7400660 -0.5088656 -0.5088656 -0.3081677 -0.3081677 -0.3081677 -0.3081677 0.5778899 0.5778899 0.8155940 0.8155940 0.8501373 0.8501373 0.8501373 0.8501373 0.8665533 0.8665533 0.9084038 0.9084038 0.9146953 0.9146953 0.9146953 0.9146953 0.9217267 0.9217267 0.9217267 0.9217267 0.9321059 0.9321059 1.1621258 1.1621258 1.1621258 1.1621258 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.608324 -0.508866 1.00000000 :BAN00005: 5 -0.447658 -0.308168 1.00000000 :BAN00006: 6 -0.447658 -0.308168 1.00000000 :BAN00007: 7 -0.403339 -0.308168 1.00000000 :BAN00008: 8 -0.403339 -0.308168 1.00000000 :BAN00009: 9 0.577890 0.772037 1.00000000 :BAN00010: 10 0.577890 0.772037 1.00000000 :BAN00011: 11 0.653491 0.838424 0.97083537 :BAN00012: 12 0.653491 0.838424 0.97083537 :BAN00013: 13 0.797277 0.863048 0.02916463 :BAN00014: 14 0.797277 0.863048 0.02916463 :BAN00015: 15 0.839040 0.866456 0.00000000 :BAN00016: 16 0.839040 0.866456 0.00000000 :BAN00017: 17 0.861523 0.883895 0.00000000 :BAN00018: 18 0.861523 0.883895 0.00000000 :BAN00019: 19 0.873369 0.908404 0.00000000 Energy to separate low and high energystates: 0.52789 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.31905 :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 = 0.80989 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.125586 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 -1.7049 5.1609 -0.4542 0.0068 -0.4549 0.0020 -0.4550 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: 0.1048 0.7010 0.0920 0.7360 0.8881 0.7238 0.9578 0.8348 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.264689755 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.035975144 Ry :2S 001: 2S -472.037126193 Ry :2PP001: 2P* -445.575556672 Ry :2P 001: 2P -412.750418169 Ry :3S 001: 3S -100.655905140 Ry :3PP001: 3P* -89.456048901 Ry :3P 001: 3P -83.005381365 Ry :3DD001: 3D* -63.434966596 Ry :3D 001: 3D -62.049924848 Ry :4S 001: 4S -19.357320588 Ry :4PP001: 4P* -15.197739855 Ry :4P 001: 4P -13.811834281 Ry :4DD001: 4D* -6.984964261 Ry :4D 001: 4D -6.742025008 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 573.407643 0.000000 595355.647682 595929.055325 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8744126 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.1248565 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8750239 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.1249761 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003474 :DIS : CHARGE DISTANCE ( 0.0003474 for atom 1 spin 1) 0.0003474 :BIG check (qbig,qrms,qtot) 0.116D-03 0.246D-03 0.347D-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 4.16750 DISTAN 0.0000238 :CHARG: CLM CHARGE TOTAL 5.97250 DISTAN 0.0000400 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.336D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.7337 Expected 0.0888 Next 0.1493 All 0.6283 :INFO : Bounds 0.222D+00 0.200D+00 0.670D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.363 RED 0.734 PRED 0.089 NEXT 0.149 :INFO : DMIXM and Projections 0.200D+00 0.149D+00 :DIRP : |BROYD|= 0.213D-03 |PRATT|= 0.221D-03 ANGLE= 16.8 DEGREES :DIRB : |BROYD|= 0.606D-03 |PRATT|= 0.546D-03 ANGLE= 24.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8750376 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1249624 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.812206 ------- Ce_alpha.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43382E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9397295E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9397295E-04 :DEN : DENSITY INTEGRALS = -6798.215883 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.56800 -2.56800 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54261 -2.56800 -0.97462 v5,v5c,v5x -3.54261 -2.56800 -0.97462 :VZERY:v0,v0c,v0x -0.76669 0.00000 -0.76669 v5,v5c,v5x -0.76669 0.00000 -0.76669 :VZERX:v0,v0c,v0x -0.76669 0.00000 -0.76669 v5,v5c,v5x -0.76669 0.00000 -0.76669 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7450 E(BOTTOM)= -2.170 E(TOP)= -1.320 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.4100 E(BOTTOM)= -1.100 E(TOP)= 0.280 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6900 E(BOTTOM)= 0.690 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4500 E(BOTTOM)= 0.450 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7400584 -0.3748961 -0.3748961 -0.3748961 0.5778907 :EIG00006: 0.8169736 0.8570587 0.8570587 0.8570587 0.9107843 :EIG00011: 0.9107843 0.9107843 0.9254370 0.9254370 0.9254370 :EIG00016: 1.1617500 1.1617500 1.6025905 1.8771384 1.8771384 :EIG00021: 1.8771384 1.9369862 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7400584 -1.7400584 -0.5088597 -0.5088597 -0.3081626 -0.3081626 -0.3081626 -0.3081626 0.5778907 0.5778907 0.8156105 0.8156105 0.8501594 0.8501594 0.8501594 0.8501594 0.8665749 0.8665749 0.9084275 0.9084275 0.9147190 0.9147190 0.9147190 0.9147190 0.9217254 0.9217254 0.9217254 0.9217254 0.9321046 0.9321046 1.1621278 1.1621278 1.1621278 1.1621278 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.608319 -0.508860 1.00000000 :BAN00005: 5 -0.447654 -0.308163 1.00000000 :BAN00006: 6 -0.447654 -0.308163 1.00000000 :BAN00007: 7 -0.403335 -0.308163 1.00000000 :BAN00008: 8 -0.403335 -0.308163 1.00000000 :BAN00009: 9 0.577891 0.772041 1.00000000 :BAN00010: 10 0.577891 0.772041 1.00000000 :BAN00011: 11 0.653488 0.838434 0.97083747 :BAN00012: 12 0.653488 0.838434 0.97083747 :BAN00013: 13 0.797287 0.863070 0.02916253 :BAN00014: 14 0.797287 0.863070 0.02916253 :BAN00015: 15 0.839056 0.866478 0.00000000 :BAN00016: 16 0.839056 0.866478 0.00000000 :BAN00017: 17 0.861541 0.883916 0.00000000 :BAN00018: 18 0.861541 0.883916 0.00000000 :BAN00019: 19 0.873388 0.908428 0.00000000 Energy to separate low and high energystates: 0.52789 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.31907 :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 = 0.80990 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.125548 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 -1.7049 5.1609 -0.4542 0.0068 -0.4549 0.0020 -0.4550 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: 0.1048 0.7010 0.0920 0.7361 0.8881 0.7238 0.9578 0.8349 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.264568267 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.035950257 Ry :2S 001: 2S -472.037095714 Ry :2PP001: 2P* -445.575527492 Ry :2P 001: 2P -412.750388523 Ry :3S 001: 3S -100.655865129 Ry :3PP001: 3P* -89.456009307 Ry :3P 001: 3P -83.005341463 Ry :3DD001: 3D* -63.434927749 Ry :3D 001: 3D -62.049885861 Ry :4S 001: 4S -19.357283806 Ry :4PP001: 4P* -15.197703899 Ry :4P 001: 4P -13.811799274 Ry :4DD001: 4D* -6.984931556 Ry :4D 001: 4D -6.741992651 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 573.404837 0.000000 595355.647666 595929.052503 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8744513 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.1248178 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8750376 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.1249624 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002365 :DIS : CHARGE DISTANCE ( 0.0002365 for atom 1 spin 1) 0.0002365 :BIG check (qbig,qrms,qtot) 0.788D-04 0.167D-03 0.236D-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 4.16753 DISTAN 0.0000189 :CHARG: CLM CHARGE TOTAL 5.97250 DISTAN 0.0000256 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.310D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.7220 Expected 0.1493 Next 0.1622 All 0.6654 :INFO : Bounds 0.301D+00 0.200D+00 0.617D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.102 RED 0.722 PRED 0.149 NEXT 0.162 :INFO : DMIXM and Projections 0.200D+00 0.162D+00 :DIRP : |BROYD|= 0.198D-03 |PRATT|= 0.162D-03 ANGLE= 13.5 DEGREES :DIRB : |BROYD|= 0.714D-03 |PRATT|= 0.359D-03 ANGLE= 30.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8750461 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1249539 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.812148 ------- Ce_alpha.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43382E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9388023E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9388023E-04 :DEN : DENSITY INTEGRALS = -6798.218104 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.56795 -2.56795 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54259 -2.56795 -0.97464 v5,v5c,v5x -3.54259 -2.56795 -0.97464 :VZERY:v0,v0c,v0x -0.76669 0.00000 -0.76669 v5,v5c,v5x -0.76669 0.00000 -0.76669 :VZERX:v0,v0c,v0x -0.76669 0.00000 -0.76669 v5,v5c,v5x -0.76669 0.00000 -0.76669 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7450 E(BOTTOM)= -2.170 E(TOP)= -1.320 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.4100 E(BOTTOM)= -1.100 E(TOP)= 0.280 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6900 E(BOTTOM)= 0.690 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4500 E(BOTTOM)= 0.450 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7400460 -0.3748867 -0.3748867 -0.3748867 0.5778918 :EIG00006: 0.8169981 0.8570897 0.8570897 0.8570897 0.9108191 :EIG00011: 0.9108191 0.9108191 0.9254368 0.9254368 0.9254368 :EIG00016: 1.1617535 1.1617535 1.6025951 1.8771459 1.8771459 :EIG00021: 1.8771459 1.9369882 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7400460 -1.7400460 -0.5088495 -0.5088495 -0.3081535 -0.3081535 -0.3081535 -0.3081535 0.5778918 0.5778918 0.8156352 0.8156352 0.8501906 0.8501906 0.8501906 0.8501906 0.8666056 0.8666056 0.9084621 0.9084621 0.9147536 0.9147536 0.9147536 0.9147536 0.9217252 0.9217252 0.9217252 0.9217252 0.9321043 0.9321043 1.1621313 1.1621313 1.1621313 1.1621313 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.608311 -0.508850 1.00000000 :BAN00005: 5 -0.447648 -0.308154 1.00000000 :BAN00006: 6 -0.447648 -0.308154 1.00000000 :BAN00007: 7 -0.403327 -0.308154 1.00000000 :BAN00008: 8 -0.403327 -0.308154 1.00000000 :BAN00009: 9 0.577892 0.772047 1.00000000 :BAN00010: 10 0.577892 0.772047 1.00000000 :BAN00011: 11 0.653485 0.838448 0.97084011 :BAN00012: 12 0.653485 0.838448 0.97084011 :BAN00013: 13 0.797302 0.863102 0.02915989 :BAN00014: 14 0.797302 0.863102 0.02915989 :BAN00015: 15 0.839081 0.866510 0.00000000 :BAN00016: 16 0.839081 0.866510 0.00000000 :BAN00017: 17 0.861568 0.883946 0.00000000 :BAN00018: 18 0.861568 0.883946 0.00000000 :BAN00019: 19 0.873416 0.908462 0.00000000 Energy to separate low and high energystates: 0.52789 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.31908 :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 = 0.80991 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.125482 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 -1.7049 5.1609 -0.4542 0.0068 -0.4549 0.0020 -0.4550 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: 0.1048 0.7009 0.0920 0.7362 0.8882 0.7238 0.9577 0.8349 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.264374911 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.035925085 Ry :2S 001: 2S -472.037060230 Ry :2PP001: 2P* -445.575494372 Ry :2P 001: 2P -412.750354553 Ry :3S 001: 3S -100.655811799 Ry :3PP001: 3P* -89.455956784 Ry :3P 001: 3P -83.005288298 Ry :3DD001: 3D* -63.434876654 Ry :3D 001: 3D -62.049834490 Ry :4S 001: 4S -19.357232626 Ry :4PP001: 4P* -15.197653805 Ry :4P 001: 4P -13.811750403 Ry :4DD001: 4D* -6.984885679 Ry :4D 001: 4D -6.741946571 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 573.401269 0.000000 595355.648662 595929.049931 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8745169 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.1247522 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8750461 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.1249539 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001484 :DIS : CHARGE DISTANCE ( 0.0001484 for atom 1 spin 1) 0.0001484 :BIG check (qbig,qrms,qtot) 0.495D-04 0.105D-03 0.148D-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 4.16755 DISTAN 0.0000137 :CHARG: CLM CHARGE TOTAL 5.97250 DISTAN 0.0000169 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.286D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.6914 Expected 0.1622 Next 0.2053 All 0.6715 :INFO : Bounds 0.298D+00 0.200D+00 0.487D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.862 RED 0.691 PRED 0.162 NEXT 0.205 :INFO : DMIXM and Projections 0.200D+00 0.205D+00 :DIRP : |BROYD|= 0.232D-03 |PRATT|= 0.108D-03 ANGLE= 2.6 DEGREES :DIRB : |BROYD|= 0.480D-03 |PRATT|= 0.237D-03 ANGLE= 24.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8751128 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1248872 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.812057 ------- Ce_alpha.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43381E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9375477E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9375477E-04 :DEN : DENSITY INTEGRALS = -6798.216169 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.56791 -2.56791 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54259 -2.56791 -0.97468 v5,v5c,v5x -3.54259 -2.56791 -0.97468 :VZERY:v0,v0c,v0x -0.76669 0.00000 -0.76669 v5,v5c,v5x -0.76669 0.00000 -0.76669 :VZERX:v0,v0c,v0x -0.76669 0.00000 -0.76669 v5,v5c,v5x -0.76669 0.00000 -0.76669 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7450 E(BOTTOM)= -2.170 E(TOP)= -1.320 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.4100 E(BOTTOM)= -1.100 E(TOP)= 0.280 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6900 E(BOTTOM)= 0.690 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4500 E(BOTTOM)= 0.450 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7400668 -0.3749052 -0.3749052 -0.3749052 0.5778900 :EIG00006: 0.8169715 0.8570635 0.8570635 0.8570635 0.9107900 :EIG00011: 0.9107900 0.9107900 0.9254275 0.9254275 0.9254275 :EIG00016: 1.1617452 1.1617452 1.6025816 1.8771439 1.8771439 :EIG00021: 1.8771439 1.9369984 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7400668 -1.7400668 -0.5088687 -0.5088687 -0.3081717 -0.3081717 -0.3081717 -0.3081717 0.5778900 0.5778900 0.8156085 0.8156085 0.8501642 0.8501642 0.8501642 0.8501642 0.8665796 0.8665796 0.9084330 0.9084330 0.9147246 0.9147246 0.9147246 0.9147246 0.9217159 0.9217159 0.9217159 0.9217159 0.9320951 0.9320951 1.1621230 1.1621230 1.1621230 1.1621230 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.608328 -0.508869 1.00000000 :BAN00005: 5 -0.447663 -0.308172 1.00000000 :BAN00006: 6 -0.447663 -0.308172 1.00000000 :BAN00007: 7 -0.403343 -0.308172 1.00000000 :BAN00008: 8 -0.403343 -0.308172 1.00000000 :BAN00009: 9 0.577890 0.772036 1.00000000 :BAN00010: 10 0.577890 0.772036 1.00000000 :BAN00011: 11 0.653477 0.838433 0.97084068 :BAN00012: 12 0.653477 0.838433 0.97084068 :BAN00013: 13 0.797288 0.863074 0.02916004 :BAN00014: 14 0.797288 0.863074 0.02916004 :BAN00015: 15 0.839058 0.866482 0.00000000 :BAN00016: 16 0.839058 0.866482 0.00000000 :BAN00017: 17 0.861544 0.883917 0.00000000 :BAN00018: 18 0.861544 0.883917 0.00000000 :BAN00019: 19 0.873392 0.908433 0.00000000 Energy to separate low and high energystates: 0.52789 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.31907 :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 = 0.80990 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.125510 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 -1.7049 5.1609 -0.4542 0.0068 -0.4549 0.0020 -0.4550 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: 0.1048 0.7009 0.0920 0.7361 0.8882 0.7238 0.9577 0.8349 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.264740294 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.035968734 Ry :2S 001: 2S -472.037102843 Ry :2PP001: 2P* -445.575537371 Ry :2P 001: 2P -412.750397426 Ry :3S 001: 3S -100.655850798 Ry :3PP001: 3P* -89.455995958 Ry :3P 001: 3P -83.005327294 Ry :3DD001: 3D* -63.434916163 Ry :3D 001: 3D -62.049873933 Ry :4S 001: 4S -19.357267633 Ry :4PP001: 4P* -15.197688559 Ry :4P 001: 4P -13.811784804 Ry :4DD001: 4D* -6.984919340 Ry :4D 001: 4D -6.741980756 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 573.403760 0.000000 595355.649798 595929.053558 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8744888 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.1247803 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8751128 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.1248872 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000798 :DIS : CHARGE DISTANCE ( 0.0000798 for atom 1 spin 1) 0.0000798 :BIG check (qbig,qrms,qtot) 0.266D-04 0.564D-04 0.798D-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 4.16754 DISTAN 0.0000073 :CHARG: CLM CHARGE TOTAL 5.97250 DISTAN 0.0000089 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.267D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.5286 Expected 0.2053 Next 0.2361 All 0.5252 :INFO : Bounds 0.381D+00 0.200D+00 0.423D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.668 RED 0.529 PRED 0.205 NEXT 0.236 :INFO : DMIXM and Projections 0.200D+00 0.236D+00 :DIRP : |BROYD|= 0.225D-03 |PRATT|= 0.535D-04 ANGLE= 5.3 DEGREES :DIRB : |BROYD|= 0.452D-03 |PRATT|= 0.123D-03 ANGLE= 35.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8751705 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1248295 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.812241 ------- Ce_alpha.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: alpha-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.11604 9.11604 9.11604 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 189.39084 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Ce VCOUL-ZERO = 0.43380E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9359709E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9359709E-04 :DEN : DENSITY INTEGRALS = -6798.215406 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.56787 -2.56787 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54258 -2.56787 -0.97471 v5,v5c,v5x -3.54258 -2.56787 -0.97471 :VZERY:v0,v0c,v0x -0.76669 0.00000 -0.76669 v5,v5c,v5x -0.76669 0.00000 -0.76669 :VZERX:v0,v0c,v0x -0.76669 0.00000 -0.76669 v5,v5c,v5x -0.76669 0.00000 -0.76669 ------- Ce_alpha.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.7450 E(BOTTOM)= -2.170 E(TOP)= -1.320 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.4100 E(BOTTOM)= -1.100 E(TOP)= 0.280 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6900 E(BOTTOM)= 0.690 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4500 E(BOTTOM)= 0.450 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 85LOs: 20 RKM= 6.89 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -1.7400811 -0.3749182 -0.3749182 -0.3749182 0.5778889 :EIG00006: 0.8169561 0.8570499 0.8570499 0.8570499 0.9107743 :EIG00011: 0.9107743 0.9107743 0.9254197 0.9254197 0.9254197 :EIG00016: 1.1617390 1.1617390 1.6025719 1.8771444 1.8771444 :EIG00021: 1.8771444 1.9370075 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Ce_alpha.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: -1.7400811 -1.7400811 -0.5088822 -0.5088822 -0.3081845 -0.3081845 -0.3081845 -0.3081845 0.5778889 0.5778889 0.8155931 0.8155931 0.8501505 0.8501505 0.8501505 0.8501505 0.8665661 0.8665661 0.9084174 0.9084174 0.9147090 0.9147090 0.9147090 0.9147090 0.9217080 0.9217080 0.9217080 0.9217080 0.9320874 0.9320874 1.1621168 1.1621168 1.1621168 1.1621168 ******************************************************** ------- Ce_alpha.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.608341 -0.508882 1.00000000 :BAN00005: 5 -0.447674 -0.308185 1.00000000 :BAN00006: 6 -0.447674 -0.308185 1.00000000 :BAN00007: 7 -0.403355 -0.308184 1.00000000 :BAN00008: 8 -0.403355 -0.308184 1.00000000 :BAN00009: 9 0.577889 0.772028 1.00000000 :BAN00010: 10 0.577889 0.772028 1.00000000 :BAN00011: 11 0.653469 0.838424 0.97084088 :BAN00012: 12 0.653469 0.838424 0.97084088 :BAN00013: 13 0.797280 0.863059 0.02915912 :BAN00014: 14 0.797280 0.863059 0.02915912 :BAN00015: 15 0.839046 0.866467 0.00000000 :BAN00016: 16 0.839046 0.866467 0.00000000 :BAN00017: 17 0.861531 0.883902 0.00000000 :BAN00018: 18 0.861531 0.883902 0.00000000 :BAN00019: 19 0.873380 0.908417 0.00000000 Energy to separate low and high energystates: 0.52789 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.31906 :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 = 0.80989 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.125535 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 -1.7049 5.1609 -0.4542 0.0068 -0.4549 0.0020 -0.4551 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: 0.1048 0.7010 0.0920 0.7361 0.8882 0.7238 0.9577 0.8349 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.264997073 ---------- Eorb.dat -------------- :EORB 0.0 ------- Ce_alpha.scfc -------- 1.ATOM Ce 14 CORE STATES :1S 001: 1S -2956.035981065 Ry :2S 001: 2S -472.037115719 Ry :2PP001: 2P* -445.575550269 Ry :2P 001: 2P -412.750410330 Ry :3S 001: 3S -100.655863614 Ry :3PP001: 3P* -89.456008754 Ry :3P 001: 3P -83.005340136 Ry :3DD001: 3D* -63.434928966 Ry :3D 001: 3D -62.049886743 Ry :4S 001: 4S -19.357282604 Ry :4PP001: 4P* -15.197703645 Ry :4P 001: 4P -13.811800047 Ry :4DD001: 4D* -6.984934871 Ry :4D 001: 4D -6.741996335 Ry ------- Ce_alpha.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 573.404878 0.000000 595355.649360 595929.054238 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8744634 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.1248057 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8751705 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.1248295 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000218 :DIS : CHARGE DISTANCE ( 0.0000218 for atom 1 spin 1) 0.0000218 :BIG check (qbig,qrms,qtot) 0.727D-05 0.154D-04 0.218D-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 4.16754 DISTAN 0.0000009 :CHARG: CLM CHARGE TOTAL 5.97250 DISTAN 0.0000035 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.268D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.2944 Expected 0.2361 Next 0.3561 All 0.3614 :INFO : Bounds 0.400D+00 0.200D+00 0.281D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.678 RED 0.294 PRED 0.236 NEXT 0.356 :INFO : DMIXM and Projections 0.200D+00 0.356D+00 :DIRP : |BROYD|= 0.261D-04 |PRATT|= 0.672D-05 ANGLE= 31.4 DEGREES :DIRB : |BROYD|= 0.116D-03 |PRATT|= 0.445D-04 ANGLE= 31.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8751831 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1248169 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.812370