------- CmN.scf0 -------- --------- :ITE024: 24. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.68695E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.68565E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9123626E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9123626E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5142324E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5142324E-04 :DEN : DENSITY INTEGRALS = -23058.531380 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.88057 -2.88057 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.12149 -2.88057 -1.24092 v5,v5c,v5x -4.12149 -2.88057 -1.24092 :VZERY:v0,v0c,v0x -0.81683 0.00000 -0.81683 v5,v5c,v5x -0.81683 0.00000 -0.81683 :VZERX:v0,v0c,v0x -0.81683 0.00000 -0.81683 v5,v5c,v5x -0.81683 0.00000 -0.81683 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9705 E(BOTTOM)= -3.009 E(TOP)= -2.932 LOCAL ORBITAL :E1_0001: E( 1)= -0.8030 E(BOTTOM)= -1.016 E(TOP)= -0.590 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6300 E(BOTTOM)= 0.550 E(TOP)= 0.710 APW+lo :E2_0001: E( 2)= 0.5200 E(BOTTOM)= 0.520 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.332 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9684382 -0.7420753 -0.7420753 -0.7420753 -0.3627385 :EIG00006: 0.4753875 0.4753875 0.4753875 0.6027157 0.6645691 :EIG00011: 0.6645691 0.6645691 0.7784759 0.7784759 0.7784759 :EIG00016: 0.8024963 0.8548132 0.8548132 0.8548132 1.0415042 :EIG00021: 1.0415042 1.5264342 2.5579296 2.5579296 2.5579296 :EIG00026: 2.6540500 2.6540500 2.6540500 2.8524522 2.8524522 :EIG00031: 2.8524522 2.9308669 3.0008932 3.0008932 3.7750360 :EIG00036: 3.7750360 3.8076599 3.8076599 3.8076599 4.1342421 :EIG00041: 4.2946222 4.2946222 4.2946222 4.3274907 4.3274907 :EIG00046: 4.3274907 4.5478961 4.5478961 4.5478961 4.7211536 :EIG00051: 4.7211536 4.7211536 4.7441532 4.7441532 4.9180882 :EIG00056: 4.9311780 4.9311780 4.9311780 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.46000000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9684382 -2.9684382 -1.4338982 -1.4338982 -0.5411242 -0.5411242 -0.5411242 -0.5411242 -0.3627385 -0.3627385 0.4670793 0.4670793 0.4670793 0.4670793 0.4780991 0.4780991 0.5723788 0.5723788 0.6618981 0.6618981 0.6618981 0.6618981 0.6791244 0.6791244 0.7820275 0.7820275 0.7820275 0.7820275 0.8024963 0.8024963 0.8037163 0.8037163 0.8417059 0.8417059 0.8417059 0.8417059 0.8730872 0.8730872 1.0444213 1.0444213 1.0444213 1.0444213 1.5270779 1.5270779 2.4404473 2.4404473 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.419203 0.500286 1.00000000 :BAN00015: 15 0.424925 0.570703 1.00000000 :BAN00016: 16 0.424925 0.570703 1.00000000 :BAN00017: 17 0.571562 0.582508 1.00000000 :BAN00018: 18 0.571562 0.582508 1.00000000 :BAN00019: 19 0.579596 0.661898 1.00000000 :BAN00020: 20 0.579596 0.661898 1.00000000 :BAN00021: 21 0.586217 0.661898 1.00000000 :BAN00022: 22 0.586217 0.661898 1.00000000 :BAN00023: 23 0.663601 0.679124 0.50000000 :BAN00024: 24 0.663601 0.679124 0.50000000 :BAN00025: 25 0.678039 0.782027 0.00000000 :BAN00026: 26 0.678039 0.782027 0.00000000 :BAN00027: 27 0.681715 0.782027 0.00000000 :BAN00028: 28 0.681715 0.782027 0.00000000 :BAN00029: 29 0.701114 0.802496 0.00000000 Energy to separate low and high energystates: 0.22919 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.17237 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.63143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.432532 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2642 6.1292 0.9545 7.0307 0.0000 0.0000 0.0000 0.6088 0.3736 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0398 -2.9055 5.7984 -0.8769 0.0905 -0.3076 0.0374 -0.2914 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: 0.2243 0.4478 0.3308 0.4551 0.8640 0.4406 6.9933 0.6272 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.456960 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4727 2.9668 0.0143 0.0027 0.0000 0.0000 0.0000 0.0103 0.0066 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4439 -0.2981 0.0382 -0.6105 0.0046 -0.7089 0.0010 -0.8185 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0288 0.4744 2.9285 0.4421 0.0097 0.5630 0.0017 0.5706 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -9.265063715 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.260024007 Ry :2S 001: 2S -1793.748058213 Ry :2PP001: 2P* -1731.397079175 Ry :2P 001: 2P -1382.652940826 Ry :3S 001: 3S -458.286403706 Ry :3PP001: 3P* -430.048319714 Ry :3P 001: 3P -348.783637916 Ry :3DD001: 3D* -305.040316170 Ry :3D 001: 3D -288.983726209 Ry :4S 001: 4S -119.014815184 Ry :4PP001: 4P* -106.154941185 Ry :4P 001: 4P -84.509300840 Ry :4DD001: 4D* -64.341224942 Ry :4D 001: 4D -60.425178076 Ry :5S 001: 5S -26.252857599 Ry :5PP001: 5P* -21.102546708 Ry :5P 001: 5P -15.701138203 Ry :4FF001: 4F* -33.868927161 Ry :4F 001: 4F -32.811554978 Ry :5DD001: 5D* -8.203557766 Ry :5D 001: 5D -7.397331080 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.952032648 Ry :WARNING: K-list has changed ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5578.282340 0.000000 10497190.522478 10502768.804818 :RTO002: 2 9.258699 0.000000 199.728720 208.987418 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.1100705 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.4324404 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.4569599 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99947 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1962590 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5317828 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2719582 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1470866 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1567931 :DIS : CHARGE DISTANCE ( 0.1567931 for atom 2 spin 1) 0.1519399 :BIG check (qbig,qrms,qtot) 0.523D-01 0.107D+00 0.152D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.64404 DISTAN 0.0430223 :CHARG: CLM CHARGE TOTAL 16.89414 DISTAN 0.0420326 :REDuction and DMIX in Broyd: 0.8379 0.1676 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1941175 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5292993 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2765832 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62843.702482 ------- CmN.scf0 -------- --------- :ITE025: 25. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.68665E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.68726E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9129748E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9129748E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5154658E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5154658E-04 :DEN : DENSITY INTEGRALS = -23058.694135 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.87807 -2.87807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.11894 -2.87807 -1.24087 v5,v5c,v5x -4.11894 -2.87807 -1.24087 :VZERY:v0,v0c,v0x -0.81657 0.00000 -0.81657 v5,v5c,v5x -0.81657 0.00000 -0.81657 :VZERX:v0,v0c,v0x -0.81657 0.00000 -0.81657 v5,v5c,v5x -0.81657 0.00000 -0.81657 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9700 E(BOTTOM)= -3.009 E(TOP)= -2.931 LOCAL ORBITAL :E1_0001: E( 1)= -0.8030 E(BOTTOM)= -1.016 E(TOP)= -0.590 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6300 E(BOTTOM)= 0.550 E(TOP)= 0.710 APW+lo :E2_0001: E( 2)= 0.5200 E(BOTTOM)= 0.520 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.328 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9682287 -0.7420593 -0.7420593 -0.7420593 -0.3603277 :EIG00006: 0.4770493 0.4770493 0.4770493 0.6028862 0.6650118 :EIG00011: 0.6650118 0.6650118 0.7802142 0.7802142 0.7802142 :EIG00016: 0.8032879 0.8546473 0.8546473 0.8546473 1.0416139 :EIG00021: 1.0416139 1.5262693 2.5588100 2.5588100 2.5588100 :EIG00026: 2.6543411 2.6543411 2.6543411 2.8533202 2.8533202 :EIG00031: 2.8533202 2.9311157 3.0007795 3.0007795 3.7763640 :EIG00036: 3.7763640 3.8080719 3.8080719 3.8080719 4.1351706 :EIG00041: 4.2952691 4.2952691 4.2952691 4.3274890 4.3274890 :EIG00046: 4.3274890 4.5476331 4.5476331 4.5476331 4.7213357 :EIG00051: 4.7213357 4.7213357 4.7439475 4.7439475 4.9184764 :EIG00056: 4.9313907 4.9313907 4.9313907 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.46000000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9682287 -2.9682287 -1.4337949 -1.4337949 -0.5411219 -0.5411219 -0.5411219 -0.5411219 -0.3603277 -0.3603277 0.4685614 0.4685614 0.4685614 0.4685614 0.4799599 0.4799599 0.5726461 0.5726461 0.6626529 0.6626529 0.6626529 0.6626529 0.6794739 0.6794739 0.7836310 0.7836310 0.7836310 0.7836310 0.8032879 0.8032879 0.8052283 0.8052283 0.8415420 0.8415420 0.8415420 0.8415420 0.8729248 0.8729248 1.0445272 1.0445272 1.0445272 1.0445272 1.5269139 1.5269139 2.4403669 2.4403669 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.421107 0.501641 1.00000000 :BAN00015: 15 0.426877 0.572373 1.00000000 :BAN00016: 16 0.426877 0.572373 1.00000000 :BAN00017: 17 0.571826 0.582913 1.00000000 :BAN00018: 18 0.571826 0.582913 1.00000000 :BAN00019: 19 0.579973 0.662653 1.00000000 :BAN00020: 20 0.579973 0.662653 1.00000000 :BAN00021: 21 0.586723 0.662653 1.00000000 :BAN00022: 22 0.586723 0.662653 1.00000000 :BAN00023: 23 0.664266 0.679474 0.50000000 :BAN00024: 24 0.664266 0.679474 0.50000000 :BAN00025: 25 0.678367 0.783631 0.00000000 :BAN00026: 26 0.678367 0.783631 0.00000000 :BAN00027: 27 0.682184 0.783631 0.00000000 :BAN00028: 28 0.682184 0.783631 0.00000000 :BAN00029: 29 0.701561 0.803288 0.00000000 Energy to separate low and high energystates: 0.23036 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.17280 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.62102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.453807 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2651 6.1289 0.9608 7.0451 0.0000 0.0000 0.0000 0.6108 0.3778 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0400 -2.9050 5.7987 -0.8768 0.0908 -0.3050 0.0374 -0.2887 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: 0.2251 0.4429 0.3302 0.4596 0.8700 0.4421 7.0077 0.6300 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.432541 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4712 2.9435 0.0144 0.0027 0.0000 0.0000 0.0000 0.0104 0.0067 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4424 -0.2954 0.0381 -0.6103 0.0045 -0.7088 0.0010 -0.8185 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0288 0.4833 2.9055 0.4441 0.0099 0.5646 0.0017 0.5723 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -9.191824995 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.257958143 Ry :2S 001: 2S -1793.746001490 Ry :2PP001: 2P* -1731.395020838 Ry :2P 001: 2P -1382.650884585 Ry :3S 001: 3S -458.284406942 Ry :3PP001: 3P* -430.046313393 Ry :3P 001: 3P -348.781658183 Ry :3DD001: 3D* -305.038308773 Ry :3D 001: 3D -288.981725115 Ry :4S 001: 4S -119.013095520 Ry :4PP001: 4P* -106.153217697 Ry :4P 001: 4P -84.507636166 Ry :4DD001: 4D* -64.339551181 Ry :4D 001: 4D -60.423520884 Ry :5S 001: 5S -26.251587382 Ry :5PP001: 5P* -21.101310078 Ry :5P 001: 5P -15.700027911 Ry :4FF001: 4F* -33.867237373 Ry :4F 001: 4F -32.809873688 Ry :5DD001: 5D* -8.202568386 Ry :5D 001: 5D -7.396386196 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.945165342 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5578.752654 0.000000 10497189.694475 10502768.447128 :RTO002: 2 9.242006 0.000000 199.725511 208.967517 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.1132163 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.4537152 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.4325405 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99947 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1941175 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5292993 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2765832 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1400387 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1321737 :DIS : CHARGE DISTANCE ( 0.1400387 for atom 1 spin 1) 0.1361062 :BIG check (qbig,qrms,qtot) 0.467D-01 0.963D-01 0.136D+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 6.66147 DISTAN 0.0413844 :CHARG: CLM CHARGE TOTAL 16.89419 DISTAN 0.0378477 :REDuction and DMIX in Broyd: 0.8617 0.1723 :INFO : Dynamic rescale 0.238D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9317 Expected 1.0000 Next 0.7435 All 0.9094 :INFO : Bounds 0.275D-01 0.200D+00 0.134D+00 0.275D-01 :DIRM : MEMORY 1/8 RESCALE 2.383 RED 0.932 PRED 1.000 NEXT 0.744 :INFO : DMIXM and Projections 0.275D-01 0.744D+00 :DIRP : |BROYD|= 0.105D+00 |PRATT|= 0.199D-01 ANGLE= 0.2 DEGREES :DIRB : |BROYD|= 0.263D+00 |PRATT|= 0.501D-01 ANGLE= 0.5 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1824730 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5185698 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2989572 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62843.648861 ------- CmN.scf0 -------- --------- :ITE026: 26. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.68490E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.69484E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9166617E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9166617E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5226317E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5226317E-04 :DEN : DENSITY INTEGRALS = -23059.837117 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86472 -2.86472 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.10502 -2.86472 -1.24030 v5,v5c,v5x -4.10502 -2.86472 -1.24030 :VZERY:v0,v0c,v0x -0.81509 0.00000 -0.81509 v5,v5c,v5x -0.81509 0.00000 -0.81509 :VZERX:v0,v0c,v0x -0.81509 0.00000 -0.81509 v5,v5c,v5x -0.81509 0.00000 -0.81509 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9670 E(BOTTOM)= -3.006 E(TOP)= -2.928 LOCAL ORBITAL :E1_0001: E( 1)= -0.8020 E(BOTTOM)= -1.016 E(TOP)= -0.588 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6350 E(BOTTOM)= 0.555 E(TOP)= 0.715 APW+lo :E2_0001: E( 2)= 0.5200 E(BOTTOM)= 0.520 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.314 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9653999 -0.7407284 -0.7407284 -0.7407284 -0.3488633 :EIG00006: 0.4857176 0.4857176 0.4857176 0.6055270 0.6694108 :EIG00011: 0.6694108 0.6694108 0.7901228 0.7901228 0.7901228 :EIG00016: 0.8071795 0.8541108 0.8541108 0.8541108 1.0426216 :EIG00021: 1.0426216 1.5253694 2.5624254 2.5624254 2.5624254 :EIG00026: 2.6561374 2.6561374 2.6561374 2.8579584 2.8579584 :EIG00031: 2.8579584 2.9324507 3.0004658 3.0004658 3.7831779 :EIG00036: 3.7831779 3.8091725 3.8091725 3.8091725 4.1399864 :EIG00041: 4.2985016 4.2985016 4.2985016 4.3276599 4.3276599 :EIG00046: 4.3276599 4.5465574 4.5465574 4.5465574 4.7221990 :EIG00051: 4.7221990 4.7221990 4.7428518 4.7428518 4.9201038 :EIG00056: 4.9323578 4.9323578 4.9323578 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.45750000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9653999 -2.9653999 -1.4317774 -1.4317774 -0.5399488 -0.5399488 -0.5399488 -0.5399488 -0.3488633 -0.3488633 0.4765825 0.4765825 0.4765825 0.4765825 0.4893654 0.4893654 0.5759187 0.5759187 0.6682427 0.6682427 0.6682427 0.6682427 0.6832613 0.6832613 0.7930004 0.7930004 0.7930004 0.7930004 0.8071795 0.8071795 0.8142320 0.8142320 0.8410340 0.8410340 0.8410340 0.8410340 0.8723882 0.8723882 1.0455077 1.0455077 1.0455077 1.0455077 1.5260228 1.5260228 2.4401850 2.4401850 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.430177 0.509176 1.00000000 :BAN00015: 15 0.436172 0.580795 1.00000000 :BAN00016: 16 0.436172 0.580795 1.00000000 :BAN00017: 17 0.575021 0.587047 1.00000000 :BAN00018: 18 0.575021 0.587047 1.00000000 :BAN00019: 19 0.583888 0.668243 1.00000000 :BAN00020: 20 0.583888 0.668243 1.00000000 :BAN00021: 21 0.591397 0.668243 1.00000000 :BAN00022: 22 0.591397 0.668243 1.00000000 :BAN00023: 23 0.669241 0.683261 0.50000000 :BAN00024: 24 0.669241 0.683261 0.50000000 :BAN00025: 25 0.682276 0.793000 0.00000000 :BAN00026: 26 0.682276 0.793000 0.00000000 :BAN00027: 27 0.686592 0.793000 0.00000000 :BAN00028: 28 0.686592 0.793000 0.00000000 :BAN00029: 29 0.705913 0.807180 0.00000000 Energy to separate low and high energystates: 0.23585 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.17683 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.61754 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.529667 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2692 6.1306 0.9924 7.0845 0.0000 0.0000 0.0000 0.6200 0.4000 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0410 -2.9006 5.7998 -0.8753 0.0924 -0.2925 0.0378 -0.2757 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: 0.2282 0.4408 0.3308 0.4601 0.9000 0.4546 7.0467 0.6340 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.338255 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4652 2.8548 0.0149 0.0028 0.0000 0.0000 0.0000 0.0105 0.0070 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4355 -0.2825 0.0375 -0.6079 0.0045 -0.7074 0.0010 -0.8169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0298 0.4861 2.8173 0.4536 0.0103 0.5658 0.0018 0.5766 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -8.939203615 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.243186026 Ry :2S 001: 2S -1793.731264410 Ry :2PP001: 2P* -1731.380278448 Ry :2P 001: 2P -1382.636150398 Ry :3S 001: 3S -458.270024904 Ry :3PP001: 3P* -430.031873155 Ry :3P 001: 3P -348.767381659 Ry :3DD001: 3D* -305.023861398 Ry :3D 001: 3D -288.967316259 Ry :4S 001: 4S -119.000439259 Ry :4PP001: 4P* -106.140537758 Ry :4P 001: 4P -84.495323908 Ry :4DD001: 4D* -64.327182164 Ry :4D 001: 4D -60.411255494 Ry :5S 001: 5S -26.241757345 Ry :5PP001: 5P* -21.091696390 Ry :5P 001: 5P -15.691221358 Ry :4FF001: 4F* -33.854767369 Ry :4F 001: 4F -32.797456852 Ry :5DD001: 5D* -8.194543785 Ry :5D 001: 5D -7.388648826 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.912347886 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5578.026286 0.000000 10497184.506342 10502762.532628 :RTO002: 2 9.169344 0.000000 199.710390 208.879734 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.1316546 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.5295751 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3382549 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99948 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1824730 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5185698 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2989572 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1046573 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0341273 :DIS : CHARGE DISTANCE ( 0.1046573 for atom 1 spin 1) 0.0693923 :BIG check (qbig,qrms,qtot) 0.349D-01 0.550D-01 0.694D-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 6.75431 DISTAN 0.0337900 :CHARG: CLM CHARGE TOTAL 16.89441 DISTAN 0.0233570 :REDuction and DMIX in Broyd: 0.9704 0.1941 :INFO : Dynamic rescale 0.225D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.7237 Expected 0.7435 Next 0.5899 All 0.6495 :INFO : Bounds 0.423D-01 0.200D+00 0.170D+00 0.423D-01 :DIRM : MEMORY 2/8 RESCALE 2.251 RED 0.724 PRED 0.744 NEXT 0.590 :INFO : DMIXM and Projections 0.423D-01 0.590D+00 :DIRP : |BROYD|= 0.128D+00 |PRATT|= 0.237D-01 ANGLE= 4.2 DEGREES :DIRB : |BROYD|= 0.285D+00 |PRATT|= 0.497D-01 ANGLE= 16.3 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1696071 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5136135 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3167794 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62843.517373 ------- CmN.scf0 -------- --------- :ITE027: 27. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.68262E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.70065E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9247149E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9247149E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5317805E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5317805E-04 :DEN : DENSITY INTEGRALS = -23061.669407 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85019 -2.85019 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.08889 -2.85019 -1.23870 v5,v5c,v5x -4.08889 -2.85019 -1.23870 :VZERY:v0,v0c,v0x -0.81329 0.00000 -0.81329 v5,v5c,v5x -0.81329 0.00000 -0.81329 :VZERX:v0,v0c,v0x -0.81329 0.00000 -0.81329 v5,v5c,v5x -0.81329 0.00000 -0.81329 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9600 E(BOTTOM)= -2.999 E(TOP)= -2.921 LOCAL ORBITAL :E1_0001: E( 1)= -0.7970 E(BOTTOM)= -1.012 E(TOP)= -0.582 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6450 E(BOTTOM)= 0.565 E(TOP)= 0.725 APW+lo :E2_0001: E( 2)= 0.5200 E(BOTTOM)= 0.520 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.302 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9582434 -0.7362757 -0.7362757 -0.7362757 -0.3401779 :EIG00006: 0.4945900 0.4945900 0.4945900 0.6123952 0.6789653 :EIG00011: 0.6789653 0.6789653 0.8018557 0.8018557 0.8018557 :EIG00016: 0.8103354 0.8543804 0.8543804 0.8543804 1.0447468 :EIG00021: 1.0447468 1.5251623 2.5648831 2.5648831 2.5648831 :EIG00026: 2.6586102 2.6586102 2.6586102 2.8627151 2.8627151 :EIG00031: 2.8627151 2.9338567 3.0008521 3.0008521 3.7897250 :EIG00036: 3.7897250 3.8094123 3.8094123 3.8094123 4.1445662 :EIG00041: 4.3013841 4.3013841 4.3013841 4.3282971 4.3282971 :EIG00046: 4.3282971 4.5461957 4.5461957 4.5461957 4.7228229 :EIG00051: 4.7228229 4.7228229 4.7416865 4.7416865 4.9207770 :EIG00056: 4.9329339 4.9329339 4.9329339 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.45250000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9582434 -2.9582434 -1.4259478 -1.4259478 -0.5358932 -0.5358932 -0.5358932 -0.5358932 -0.3401779 -0.3401779 0.4855348 0.4855348 0.4855348 0.4855348 0.4982121 0.4982121 0.5837477 0.5837477 0.6780079 0.6780079 0.6780079 0.6780079 0.6918836 0.6918836 0.8044916 0.8044916 0.8044916 0.8044916 0.8103354 0.8103354 0.8257532 0.8257532 0.8413784 0.8413784 0.8413784 0.8413784 0.8726101 0.8726101 1.0475864 1.0475864 1.0475864 1.0475864 1.5258331 1.5258331 2.4407555 2.4407555 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.437177 0.518137 1.00000000 :BAN00015: 15 0.443323 0.590530 1.00000000 :BAN00016: 16 0.443323 0.590530 1.00000000 :BAN00017: 17 0.582601 0.596160 1.00000000 :BAN00018: 18 0.582601 0.596160 1.00000000 :BAN00019: 19 0.592596 0.678008 1.00000000 :BAN00020: 20 0.592596 0.678008 1.00000000 :BAN00021: 21 0.601092 0.678008 1.00000000 :BAN00022: 22 0.601092 0.678008 1.00000000 :BAN00023: 23 0.678074 0.691884 0.50000000 :BAN00024: 24 0.678074 0.691884 0.50000000 :BAN00025: 25 0.691632 0.804492 0.00000000 :BAN00026: 26 0.691632 0.804492 0.00000000 :BAN00027: 27 0.695879 0.804492 0.00000000 :BAN00028: 28 0.695879 0.804492 0.00000000 :BAN00029: 29 0.715205 0.810335 0.00000000 Energy to separate low and high energystates: 0.24003 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.18528 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.60912 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.622213 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2718 6.1278 1.0124 7.1580 0.0000 0.0000 0.0000 0.6286 0.4113 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0418 -2.8923 5.7992 -0.8708 0.0936 -0.2829 0.0381 -0.2656 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: 0.2300 0.4670 0.3287 0.4711 0.9188 0.4562 7.1199 0.6398 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.239127 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4606 2.7599 0.0152 0.0028 0.0000 0.0000 0.0000 0.0106 0.0073 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4303 -0.2727 0.0374 -0.6033 0.0046 -0.7031 0.0010 -0.8132 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0303 0.4981 2.7226 0.4585 0.0106 0.5743 0.0018 0.5827 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -8.624677259 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.219396827 Ry :2S 001: 2S -1793.707415784 Ry :2PP001: 2P* -1731.356448915 Ry :2P 001: 2P -1382.612304699 Ry :3S 001: 3S -458.246496053 Ry :3PP001: 3P* -430.008279117 Ry :3P 001: 3P -348.743983031 Ry :3DD001: 3D* -305.000259190 Ry :3D 001: 3D -288.943757505 Ry :4S 001: 4S -118.979103615 Ry :4PP001: 4P* -106.119172927 Ry :4P 001: 4P -84.474433452 Ry :4DD001: 4D* -64.306220198 Ry :4D 001: 4D -60.390427536 Ry :5S 001: 5S -26.224169388 Ry :5PP001: 5P* -21.074410653 Ry :5P 001: 5P -15.675065706 Ry :4FF001: 4F* -33.833667483 Ry :4F 001: 4F -32.776425946 Ry :5DD001: 5D* -8.179512901 Ry :5D 001: 5D -7.374033444 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.887933483 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5572.648245 0.000000 10497177.747111 10502750.395356 :RTO002: 2 9.113341 0.000000 199.700484 208.813826 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.1382346 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.6221207 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2391268 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99948 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1696071 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5136135 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3167794 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1127443 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0670115 :DIS : CHARGE DISTANCE ( 0.1127443 for atom 1 spin 1) 0.0898779 :BIG check (qbig,qrms,qtot) 0.376D-01 0.656D-01 0.899D-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 6.85761 DISTAN 0.0260757 :CHARG: CLM CHARGE TOTAL 16.89451 DISTAN 0.0282100 :REDuction and DMIX in Broyd: 0.9355 0.1871 :INFO : Dynamic rescale 0.232D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 1.0135 Expected 0.5899 Next 0.6724 All 1.1199 :INFO : Bounds 0.378D-01 0.200D+00 0.149D+00 0.378D-01 :DIRM : MEMORY 3/8 RESCALE 2.316 RED 1.013 PRED 0.590 NEXT 0.672 :INFO : DMIXM and Projections 0.378D-01 0.672D+00 :DIRP : |BROYD|= 0.537D-01 |PRATT|= 0.168D-01 ANGLE= 165.2 DEGREES :DIRB : |BROYD|= 0.106D+00 |PRATT|= 0.500D-01 ANGLE= 132.3 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1741414 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5123975 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3134611 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62843.369578 ------- CmN.scf0 -------- --------- :ITE028: 28. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.68357E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.69971E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9201107E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9201107E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5280038E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5280038E-04 :DEN : DENSITY INTEGRALS = -23060.810992 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85517 -2.85517 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.09477 -2.85517 -1.23960 v5,v5c,v5x -4.09477 -2.85517 -1.23960 :VZERY:v0,v0c,v0x -0.81398 0.00000 -0.81398 v5,v5c,v5x -0.81398 0.00000 -0.81398 :VZERX:v0,v0c,v0x -0.81398 0.00000 -0.81398 v5,v5c,v5x -0.81398 0.00000 -0.81398 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9640 E(BOTTOM)= -3.003 E(TOP)= -2.925 LOCAL ORBITAL :E1_0001: E( 1)= -0.8000 E(BOTTOM)= -1.014 E(TOP)= -0.586 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6400 E(BOTTOM)= 0.560 E(TOP)= 0.720 APW+lo :E2_0001: E( 2)= 0.5200 E(BOTTOM)= 0.520 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.304 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9623734 -0.7390434 -0.7390434 -0.7390434 -0.3415709 :EIG00006: 0.4917686 0.4917686 0.4917686 0.6083989 0.6737421 :EIG00011: 0.6737421 0.6737421 0.7975205 0.7975205 0.7975205 :EIG00016: 0.8097519 0.8539355 0.8539355 0.8539355 1.0435988 :EIG00021: 1.0435988 1.5249025 2.5645955 2.5645955 2.5645955 :EIG00026: 2.6575536 2.6575536 2.6575536 2.8612677 2.8612677 :EIG00031: 2.8612677 2.9334170 3.0004239 3.0004239 3.7878669 :EIG00036: 3.7878669 3.8096683 3.8096683 3.8096683 4.1433008 :EIG00041: 4.3006716 4.3006716 4.3006716 4.3278963 4.3278963 :EIG00046: 4.3278963 4.5459949 4.5459949 4.5459949 4.7227483 :EIG00051: 4.7227483 4.7227483 4.7420819 4.7420819 4.9210169 :EIG00056: 4.9329520 4.9329520 4.9329520 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.45750000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9623734 -2.9623734 -1.4293687 -1.4293687 -0.5384473 -0.5384473 -0.5384473 -0.5384473 -0.3415709 -0.3415709 0.4823631 0.4823631 0.4823631 0.4823631 0.4957426 0.4957426 0.5793098 0.5793098 0.6731389 0.6731389 0.6731389 0.6731389 0.6870893 0.6870893 0.8001170 0.8001170 0.8001170 0.8001170 0.8097519 0.8097519 0.8211688 0.8211688 0.8408897 0.8408897 0.8408897 0.8408897 0.8722015 0.8722015 1.0464615 1.0464615 1.0464615 1.0464615 1.5255643 1.5255643 2.4401509 2.4401509 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.435952 0.514727 1.00000000 :BAN00015: 15 0.442088 0.586698 1.00000000 :BAN00016: 16 0.442088 0.586698 1.00000000 :BAN00017: 17 0.578314 0.591148 1.00000000 :BAN00018: 18 0.578314 0.591148 1.00000000 :BAN00019: 19 0.587783 0.673139 1.00000000 :BAN00020: 20 0.587783 0.673139 1.00000000 :BAN00021: 21 0.595894 0.673139 1.00000000 :BAN00022: 22 0.595894 0.673139 1.00000000 :BAN00023: 23 0.673609 0.687089 0.50000000 :BAN00024: 24 0.673609 0.687089 0.50000000 :BAN00025: 25 0.686632 0.800117 0.00000000 :BAN00026: 26 0.686632 0.800117 0.00000000 :BAN00027: 27 0.690868 0.800117 0.00000000 :BAN00028: 28 0.690868 0.800117 0.00000000 :BAN00029: 29 0.710165 0.809752 0.00000000 Energy to separate low and high energystates: 0.23932 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.18073 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.60616 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.650775 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2714 6.1255 1.0020 7.1999 0.0000 0.0000 0.0000 0.6243 0.4051 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0417 -2.8966 5.8001 -0.8735 0.0934 -0.2845 0.0381 -0.2673 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: 0.2297 0.4455 0.3255 0.4704 0.9086 0.4577 7.1618 0.6349 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.224701 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4612 2.7452 0.0150 0.0028 0.0000 0.0000 0.0000 0.0105 0.0071 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4310 -0.2743 0.0372 -0.6057 0.0045 -0.7054 0.0010 -0.8163 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0301 0.4875 2.7080 0.4581 0.0104 0.5727 0.0018 0.5807 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -8.759241929 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.230500033 Ry :2S 001: 2S -1793.718593280 Ry :2PP001: 2P* -1731.367606225 Ry :2P 001: 2P -1382.623481486 Ry :3S 001: 3S -458.257618047 Ry :3PP001: 3P* -430.019421588 Ry :3P 001: 3P -348.755057249 Ry :3DD001: 3D* -305.011404235 Ry :3D 001: 3D -288.954888744 Ry :4S 001: 4S -118.989388703 Ry :4PP001: 4P* -106.129468720 Ry :4P 001: 4P -84.484545195 Ry :4DD001: 4D* -64.316358844 Ry :4D 001: 4D -60.400514060 Ry :5S 001: 5S -26.232956149 Ry :5PP001: 5P* -21.083070301 Ry :5P 001: 5P -15.683247174 Ry :4FF001: 4F* -33.843863834 Ry :4F 001: 4F -32.786595342 Ry :5DD001: 5D* -8.187206378 Ry :5D 001: 5D -7.381546682 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.891516087 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5575.953763 0.000000 10497180.391072 10502756.344835 :RTO002: 2 9.120708 0.000000 199.701168 208.821876 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.1240873 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.6506828 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2247004 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99947 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1741414 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5123975 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3134611 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1599745 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0757084 :DIS : CHARGE DISTANCE ( 0.1599745 for atom 1 spin 1) 0.1178415 :BIG check (qbig,qrms,qtot) 0.533D-01 0.885D-01 0.118D+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 6.82192 DISTAN 0.0290167 :CHARG: CLM CHARGE TOTAL 16.89453 DISTAN 0.0373643 :REDuction and DMIX in Broyd: 0.8900 0.1780 :INFO : Dynamic rescale 0.239D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 1.2232 Expected 0.6724 Next 0.2699 All 1.3011 :INFO : Bounds 0.290D-01 0.200D+00 0.370D+00 0.290D-01 :DIRM : MEMORY 4/8 RESCALE 2.391 RED 1.223 PRED 0.672 NEXT 0.270 :INFO : DMIXM and Projections 0.290D-01 0.270D+00 :DIRP : |BROYD|= 0.245D+00 |PRATT|= 0.148D-01 ANGLE= 8.7 DEGREES :DIRB : |BROYD|= 0.475D+00 |PRATT|= 0.502D-01 ANGLE= 25.5 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1586998 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5341740 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3071263 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62843.433357 ------- CmN.scf0 -------- --------- :ITE029: 29. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67954E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.69641E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9475348E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9475348E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5444719E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5444719E-04 :DEN : DENSITY INTEGRALS = -23065.002375 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.83897 -2.83897 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.07302 -2.83897 -1.23404 v5,v5c,v5x -4.07302 -2.83897 -1.23404 :VZERY:v0,v0c,v0x -0.81125 0.00000 -0.81125 v5,v5c,v5x -0.81125 0.00000 -0.81125 :VZERX:v0,v0c,v0x -0.81125 0.00000 -0.81125 v5,v5c,v5x -0.81125 0.00000 -0.81125 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9405 E(BOTTOM)= -2.980 E(TOP)= -2.901 LOCAL ORBITAL :E1_0001: E( 1)= -0.7840 E(BOTTOM)= -1.002 E(TOP)= -0.566 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6675 E(BOTTOM)= 0.585 E(TOP)= 0.750 APW+lo :E2_0001: E( 2)= 0.5250 E(BOTTOM)= 0.525 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.312 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9386617 -0.7224373 -0.7224373 -0.7224373 -0.3467023 :EIG00006: 0.4987671 0.4987671 0.4987671 0.6312625 0.7026326 :EIG00011: 0.7026326 0.7026326 0.8085716 0.8144211 0.8144211 :EIG00016: 0.8144211 0.8575101 0.8575101 0.8575101 1.0499044 :EIG00021: 1.0499044 1.5277025 2.5618927 2.5618927 2.5618927 :EIG00026: 2.6616279 2.6616279 2.6616279 2.8648759 2.8648759 :EIG00031: 2.8648759 2.9346033 3.0032552 3.0032552 3.7905375 :EIG00036: 3.7905375 3.8064156 3.8064156 3.8064156 4.1455381 :EIG00041: 4.3005649 4.3005649 4.3005649 4.3303430 4.3303430 :EIG00046: 4.3303430 4.5484286 4.5484286 4.5484286 4.7221823 :EIG00051: 4.7221823 4.7221823 4.7408292 4.7408292 4.9173694 :EIG00056: 4.9313199 4.9313199 4.9313199 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.43750000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9386617 -2.9386617 -1.4090364 -1.4090364 -0.5230999 -0.5230999 -0.5230999 -0.5230999 -0.3467023 -0.3467023 0.4923061 0.4923061 0.4923061 0.4923061 0.4996619 0.4996619 0.6042982 0.6042982 0.6983532 0.6983532 0.6983532 0.6983532 0.7139110 0.7139110 0.8085716 0.8085716 0.8179748 0.8179748 0.8179748 0.8179748 0.8406834 0.8406834 0.8447079 0.8447079 0.8447079 0.8447079 0.8755458 0.8755458 1.0526514 1.0526514 1.0526514 1.0526514 1.5284138 1.5284138 2.4440820 2.4440820 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.432778 0.526674 1.00000000 :BAN00015: 15 0.438691 0.593332 1.00000000 :BAN00016: 16 0.438691 0.593332 1.00000000 :BAN00017: 17 0.601588 0.617794 1.00000000 :BAN00018: 18 0.601588 0.617794 1.00000000 :BAN00019: 19 0.615572 0.698353 1.00000000 :BAN00020: 20 0.615572 0.698353 1.00000000 :BAN00021: 21 0.622384 0.698353 1.00000000 :BAN00022: 22 0.622384 0.698353 1.00000000 :BAN00023: 23 0.696729 0.713911 0.50000000 :BAN00024: 24 0.696729 0.713911 0.50000000 :BAN00025: 25 0.713729 0.808572 0.00000000 :BAN00026: 26 0.713729 0.808572 0.00000000 :BAN00027: 27 0.718335 0.817975 0.00000000 :BAN00028: 28 0.718335 0.817975 0.00000000 :BAN00029: 29 0.737909 0.817975 0.00000000 Energy to separate low and high energystates: 0.23732 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.20555 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.60237 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.616974 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2684 6.1190 0.9817 7.1952 0.0000 0.0000 0.0000 0.6149 0.3951 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0410 -2.8742 5.7923 -0.8577 0.0927 -0.2897 0.0378 -0.2718 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: 0.2275 0.4494 0.3267 0.4664 0.8891 0.4599 7.1574 0.6611 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.256728 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4649 2.7729 0.0155 0.0029 0.0000 0.0000 0.0000 0.0108 0.0074 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4352 -0.2799 0.0390 -0.5928 0.0046 -0.6912 0.0010 -0.8019 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0296 0.4922 2.7339 0.4583 0.0108 0.5927 0.0019 0.6020 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -8.096314436 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.176651881 Ry :2S 001: 2S -1793.664141313 Ry :2PP001: 2P* -1731.313311902 Ry :2P 001: 2P -1382.569029648 Ry :3S 001: 3S -458.202951141 Ry :3PP001: 3P* -429.964705468 Ry :3P 001: 3P -348.700558259 Ry :3DD001: 3D* -304.956682265 Ry :3D 001: 3D -288.900201101 Ry :4S 001: 4S -118.937876588 Ry :4PP001: 4P* -106.077919004 Ry :4P 001: 4P -84.433713828 Ry :4DD001: 4D* -64.265423058 Ry :4D 001: 4D -60.349780958 Ry :5S 001: 5S -26.187514307 Ry :5PP001: 5P* -21.038187154 Ry :5P 001: 5P -15.640461635 Ry :4FF001: 4F* -33.792678057 Ry :4F 001: 4F -32.735515167 Ry :5DD001: 5D* -8.146626462 Ry :5D 001: 5D -7.341783058 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.909407494 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5555.277389 0.000000 10497170.029449 10502725.306838 :RTO002: 2 9.162332 0.000000 199.715976 208.878308 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.1258575 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.6168817 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2567281 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99947 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1586998 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5341740 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3071263 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0809109 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0423994 :DIS : CHARGE DISTANCE ( 0.0809109 for atom 1 spin 1) 0.0616552 :BIG check (qbig,qrms,qtot) 0.270D-01 0.457D-01 0.617D-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 6.94478 DISTAN 0.0154236 :CHARG: CLM CHARGE TOTAL 16.89406 DISTAN 0.0183081 :REDuction and DMIX in Broyd: 0.9840 0.1968 :INFO : Dynamic rescale 0.243D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.5112 Expected 0.2699 Next 0.4771 All 0.4939 :INFO : Bounds 0.581D-01 0.200D+00 0.210D+00 0.581D-01 :DIRM : MEMORY 5/8 RESCALE 2.432 RED 0.511 PRED 0.270 NEXT 0.477 :INFO : DMIXM and Projections 0.581D-01 0.477D+00 :DIRP : |BROYD|= 0.100D+00 |PRATT|= 0.160D-01 ANGLE= 10.4 DEGREES :DIRB : |BROYD|= 0.187D+00 |PRATT|= 0.497D-01 ANGLE= 25.8 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1524938 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5448646 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3026416 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62843.084783 ------- CmN.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67800E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.69434E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9588493E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9588493E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5539219E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5539219E-04 :DEN : DENSITY INTEGRALS = -23066.359666 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.83337 -2.83337 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.06482 -2.83337 -1.23145 v5,v5c,v5x -4.06482 -2.83337 -1.23145 :VZERY:v0,v0c,v0x -0.81019 0.00000 -0.81019 v5,v5c,v5x -0.81019 0.00000 -0.81019 :VZERX:v0,v0c,v0x -0.81019 0.00000 -0.81019 v5,v5c,v5x -0.81019 0.00000 -0.81019 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9315 E(BOTTOM)= -2.971 E(TOP)= -2.892 LOCAL ORBITAL :E1_0001: E( 1)= -0.7780 E(BOTTOM)= -0.996 E(TOP)= -0.560 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6775 E(BOTTOM)= 0.595 E(TOP)= 0.760 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.316 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9296459 -0.7160072 -0.7160072 -0.7160072 -0.3497719 :EIG00006: 0.5001167 0.5001167 0.5001167 0.6396388 0.7133065 :EIG00011: 0.7133065 0.7133065 0.8077482 0.8205565 0.8205565 :EIG00016: 0.8205565 0.8589427 0.8589427 0.8589427 1.0523149 :EIG00021: 1.0523149 1.5288903 2.5604934 2.5604934 2.5604934 :EIG00026: 2.6626440 2.6626440 2.6626440 2.8658929 2.8658929 :EIG00031: 2.8658929 2.9349689 3.0041765 3.0041765 3.7903352 :EIG00036: 3.7903352 3.8050456 3.8050456 3.8050456 4.1459485 :EIG00041: 4.2997533 4.2997533 4.2997533 4.3313378 4.3313378 :EIG00046: 4.3313378 4.5493865 4.5493865 4.5493865 4.7218866 :EIG00051: 4.7218866 4.7218866 4.7404354 4.7404354 4.9157548 :EIG00056: 4.9304054 4.9304054 4.9304054 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.43000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9296459 -2.9296459 -1.4012306 -1.4012306 -0.5171467 -0.5171467 -0.5171467 -0.5171467 -0.3497719 -0.3497719 0.4947366 0.4947366 0.4947366 0.4947366 0.4998663 0.4998663 0.6134275 0.6134275 0.7075609 0.7075609 0.7075609 0.7075609 0.7238484 0.7238484 0.8077482 0.8077482 0.8245826 0.8245826 0.8245826 0.8245826 0.8462289 0.8462289 0.8462289 0.8462289 0.8478027 0.8478027 0.8768918 0.8768918 1.0550200 1.0550200 1.0550200 1.0550200 1.5296209 1.5296209 2.4455951 2.4455951 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.430693 0.529776 1.00000000 :BAN00015: 15 0.436499 0.592879 1.00000000 :BAN00016: 16 0.436499 0.592879 1.00000000 :BAN00017: 17 0.609455 0.626786 1.00000000 :BAN00018: 18 0.609455 0.626786 1.00000000 :BAN00019: 19 0.626108 0.707561 1.00000000 :BAN00020: 20 0.626108 0.707561 1.00000000 :BAN00021: 21 0.632618 0.707561 1.00000000 :BAN00022: 22 0.632618 0.707561 1.00000000 :BAN00023: 23 0.705033 0.723848 0.50000000 :BAN00024: 24 0.705033 0.723848 0.50000000 :BAN00025: 25 0.723663 0.807748 0.00000000 :BAN00026: 26 0.723663 0.807748 0.00000000 :BAN00027: 27 0.728407 0.824583 0.00000000 :BAN00028: 28 0.728407 0.824583 0.00000000 :BAN00029: 29 0.748149 0.824583 0.00000000 Energy to separate low and high energystates: 0.23602 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.21468 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.43019 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 19.713816 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2121 5.8437 0.292611.3438 0.0000 0.0000 0.0000 0.1845 0.1395 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0406 -2.8658 5.7890 -0.8516 0.0922 -0.2928 0.0376 -0.2746 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: 0.1715 0.6066 0.0547 0.6080 0.2004 0.6224 11.3062 0.5380 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.112666 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4515 0.6443 0.0131 0.0030 0.0000 0.0000 0.0000 0.0102 0.0056 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4375 -0.2833 0.0397 -0.5878 0.0047 -0.6857 0.0010 -0.7964 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0140 0.6200 0.6045 0.6148 0.0084 0.5680 0.0020 0.5811 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -6.595894948 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.160984472 Ry :2S 001: 2S -1793.647921986 Ry :2PP001: 2P* -1731.297233799 Ry :2P 001: 2P -1382.552806023 Ry :3S 001: 3S -458.186024410 Ry :3PP001: 3P* -429.947820511 Ry :3P 001: 3P -348.683623631 Ry :3DD001: 3D* -304.939804612 Ry :3D 001: 3D -288.883296913 Ry :4S 001: 4S -118.921161436 Ry :4PP001: 4P* -106.061205493 Ry :4P 001: 4P -84.417077775 Ry :4DD001: 4D* -64.248778456 Ry :4D 001: 4D -60.333157276 Ry :5S 001: 5S -26.171727378 Ry :5PP001: 5P* -21.022541178 Ry :5P 001: 5P -15.625347025 Ry :4FF001: 4F* -33.775960361 Ry :4F 001: 4F -32.718809846 Ry :5DD001: 5D* -8.132147915 Ry :5D 001: 5D -7.327540567 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.919200036 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5498.619364 0.000000 10497168.978231 10502667.597594 :RTO002: 2 9.054425 0.000000 199.722757 208.777183 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.1732078 :NTO001: TOTAL CHARGE IN SPHERE 1 = 97.7137230 :NTO002: TOTAL CHARGE IN SPHERE 2 = 4.1126653 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99960 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1524938 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5448646 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3026416 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 3.1514524 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 1.8499914 :DIS : CHARGE DISTANCE ( 3.1514524 for atom 1 spin 1) 2.5007219 :BIG check (qbig,qrms,qtot) 0.105D+01 0.183D+01 0.250D+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 6.99408 DISTAN 0.1220883 :CHARG: CLM CHARGE TOTAL 16.89381 DISTAN 0.7372389 :REDuction and DMIX in Broyd: 0.1067 0.0213 :INFO : Dynamic rescale 0.259D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 29.0191 Expected 0.4771 Next 0.0174 All 37.9419 :INFO : Bounds 0.290D-01 0.200D+00 0.574D+01 0.290D-01 :DIRM : MEMORY 6/8 RESCALE 2.594 RED 29.019 PRED 0.477 NEXT 0.017 :INFO : DMIXM and Projections 0.290D-01 0.174D-01 :DIRP : |BROYD|= 0.219D+00 |PRATT|= 0.676D-01 ANGLE= 88.3 DEGREES :DIRB : |BROYD|= 0.406D+00 |PRATT|= 0.949D+00 ANGLE= 132.0 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1655266 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5233347 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3111388 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62841.695754 ------- CmN.scf0 -------- --------- :ITE031: 31. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.68140E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.69847E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9355022E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9355022E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5369439E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5369439E-04 :DEN : DENSITY INTEGRALS = -23063.002583 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84599 -2.84599 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.08255 -2.84599 -1.23656 v5,v5c,v5x -4.08255 -2.84599 -1.23656 :VZERY:v0,v0c,v0x -0.81244 0.00000 -0.81244 v5,v5c,v5x -0.81244 0.00000 -0.81244 :VZERX:v0,v0c,v0x -0.81244 0.00000 -0.81244 v5,v5c,v5x -0.81244 0.00000 -0.81244 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9520 E(BOTTOM)= -2.991 E(TOP)= -2.913 LOCAL ORBITAL :E1_0001: E( 1)= -0.7920 E(BOTTOM)= -1.008 E(TOP)= -0.576 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6550 E(BOTTOM)= 0.575 E(TOP)= 0.735 APW+lo :E2_0001: E( 2)= 0.5250 E(BOTTOM)= 0.525 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.308 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9499326 -0.7303410 -0.7303410 -0.7303410 -0.3437139 :EIG00006: 0.4960448 0.4960448 0.4960448 0.6203178 0.6889017 :EIG00011: 0.6889017 0.6889017 0.8065035 0.8065035 0.8065035 :EIG00016: 0.8093031 0.8557713 0.8557713 0.8557713 1.0469633 :EIG00021: 1.0469633 1.5261922 2.5632532 2.5632532 2.5632532 :EIG00026: 2.6594419 2.6594419 2.6594419 2.8633399 2.8633399 :EIG00031: 2.8633399 2.9341173 3.0017204 3.0017204 3.7890934 :EIG00036: 3.7890934 3.8079188 3.8079188 3.8079188 4.1446760 :EIG00041: 4.3004180 4.3004180 4.3004180 4.3292151 4.3292151 :EIG00046: 4.3292151 4.5471123 4.5471123 4.5471123 4.7225087 :EIG00051: 4.7225087 4.7225087 4.7413897 4.7413897 4.9192048 :EIG00056: 4.9320217 4.9320217 4.9320217 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.44750000000007 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9499326 -2.9499326 -1.4186990 -1.4186990 -0.5304044 -0.5304044 -0.5304043 -0.5304043 -0.3437139 -0.3437139 0.4881873 0.4881873 0.4881873 0.4881873 0.4984058 0.4984058 0.5923819 0.5923819 0.6864215 0.6864215 0.6864215 0.6864215 0.7011252 0.7011252 0.8093031 0.8093031 0.8095433 0.8095433 0.8095433 0.8095433 0.8315222 0.8315222 0.8428502 0.8428502 0.8428502 0.8428502 0.8739213 0.8739213 1.0497645 1.0497645 1.0497645 1.0497645 1.5268797 1.5268797 2.4421664 2.4421664 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.434733 0.521608 1.00000000 :BAN00015: 15 0.440762 0.592324 1.00000000 :BAN00016: 16 0.440762 0.592324 1.00000000 :BAN00017: 17 0.590905 0.605728 1.00000000 :BAN00018: 18 0.590905 0.605728 1.00000000 :BAN00019: 19 0.602050 0.686421 1.00000000 :BAN00020: 20 0.602050 0.686421 1.00000000 :BAN00021: 21 0.610827 0.686421 1.00000000 :BAN00022: 22 0.610827 0.686421 1.00000000 :BAN00023: 23 0.685808 0.701125 0.50000000 :BAN00024: 24 0.685808 0.701125 0.50000000 :BAN00025: 25 0.700970 0.809303 0.00000000 :BAN00026: 26 0.700970 0.809303 0.00000000 :BAN00027: 27 0.705347 0.809543 0.00000000 :BAN00028: 28 0.705347 0.809543 0.00000000 :BAN00029: 29 0.724726 0.809543 0.00000000 Energy to separate low and high energystates: 0.23854 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.19379 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.55733 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 17.321841 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2643 6.0438 0.8653 8.1014 0.0000 0.0000 0.0000 0.5840 0.3092 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0414 -2.8848 5.7961 -0.8652 0.0931 -0.2866 0.0379 -0.2690 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: 0.2229 0.4557 0.2477 0.4709 0.7722 0.4429 8.0635 0.6326 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.755520 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4602 2.2778 0.0140 0.0029 0.0000 0.0000 0.0000 0.0104 0.0063 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4329 -0.2766 0.0381 -0.5989 0.0046 -0.6979 0.0010 -0.8089 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0273 0.4984 2.2397 0.4465 0.0094 0.5998 0.0018 0.5914 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -8.276273527 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.202691255 Ry :2S 001: 2S -1793.690412841 Ry :2PP001: 2P* -1731.339522957 Ry :2P 001: 2P -1382.595300442 Ry :3S 001: 3S -458.229218745 Ry :3PP001: 3P* -429.991005912 Ry :3P 001: 3P -348.726735998 Ry :3DD001: 3D* -304.982987397 Ry :3D 001: 3D -288.926483707 Ry :4S 001: 4S -118.962516736 Ry :4PP001: 4P* -106.102579262 Ry :4P 001: 4P -84.458008521 Ry :4DD001: 4D* -64.289771973 Ry :4D 001: 4D -60.374026743 Ry :5S 001: 5S -26.209123631 Ry :5PP001: 5P* -21.059526318 Ry :5P 001: 5P -15.660788109 Ry :4FF001: 4F* -33.817146812 Ry :4F 001: 4F -32.759930425 Ry :5DD001: 5D* -8.165898498 Ry :5D 001: 5D -7.360664928 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.899660247 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5559.775125 0.000000 10497175.289679 10502735.064804 :RTO002: 2 9.116467 0.000000 199.708730 208.825197 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.9222277 :NTO001: TOTAL CHARGE IN SPHERE 1 = 95.3217491 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.7555196 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99950 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1655266 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5233347 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3111388 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.7798284 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.4681921 :DIS : CHARGE DISTANCE ( 0.7798284 for atom 1 spin 1) 0.6240102 :BIG check (qbig,qrms,qtot) 0.260D+00 0.455D+00 0.624D+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 6.89493 DISTAN 0.0357339 :CHARG: CLM CHARGE TOTAL 16.89424 DISTAN 0.1845765 :REDuction and DMIX in Broyd: 0.3871 0.0774 :INFO : Dynamic rescale 0.273D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.2723 Expected 0.0174 Next 0.0528 All 0.2506 :INFO : Bounds 0.581D-01 0.200D+00 0.189D+01 0.581D-01 :DIRM : MEMORY 7/8 RESCALE 2.733 RED 0.272 PRED 0.017 NEXT 0.053 :INFO : DMIXM and Projections 0.581D-01 0.528D-01 :DIRP : |BROYD|= 0.191D+00 |PRATT|= 0.417D-01 ANGLE= 58.2 DEGREES :DIRB : |BROYD|= 0.341D+00 |PRATT|= 0.476D+00 ANGLE= 45.1 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1551657 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5416744 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3031599 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62843.118713 ------- CmN.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67865E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.69485E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9556897E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9556897E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5487925E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5487925E-04 :DEN : DENSITY INTEGRALS = -23065.779398 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.83587 -2.83587 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.06826 -2.83587 -1.23239 v5,v5c,v5x -4.06826 -2.83587 -1.23239 :VZERY:v0,v0c,v0x -0.81061 0.00000 -0.81061 v5,v5c,v5x -0.81061 0.00000 -0.81061 :VZERX:v0,v0c,v0x -0.81061 0.00000 -0.81061 v5,v5c,v5x -0.81061 0.00000 -0.81061 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9350 E(BOTTOM)= -2.975 E(TOP)= -2.895 LOCAL ORBITAL :E1_0001: E( 1)= -0.7800 E(BOTTOM)= -0.998 E(TOP)= -0.562 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6725 E(BOTTOM)= 0.590 E(TOP)= 0.755 APW+lo :E2_0001: E( 2)= 0.5250 E(BOTTOM)= 0.525 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.314 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9330950 -0.7184224 -0.7184224 -0.7184224 -0.3491791 :EIG00006: 0.4992230 0.4992230 0.4992230 0.6363729 0.7091419 :EIG00011: 0.7091419 0.7091419 0.8078548 0.8178207 0.8178207 :EIG00016: 0.8178207 0.8584469 0.8584469 0.8584469 1.0514253 :EIG00021: 1.0514253 1.5285787 2.5610002 2.5610002 2.5610002 :EIG00026: 2.6625926 2.6625926 2.6625926 2.8652983 2.8652983 :EIG00031: 2.8652983 2.9347774 3.0041082 3.0041082 3.7907969 :EIG00036: 3.7907969 3.8057677 3.8057677 3.8057677 4.1455647 :EIG00041: 4.3003764 4.3003764 4.3003764 4.3309886 4.3309886 :EIG00046: 4.3309886 4.5492375 4.5492375 4.5492375 4.7219605 :EIG00051: 4.7219605 4.7219605 4.7406363 4.7406363 4.9162922 :EIG00056: 4.9308808 4.9308808 4.9308808 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.43250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9330950 -2.9330950 -1.4041971 -1.4041971 -0.5193766 -0.5193766 -0.5193766 -0.5193766 -0.3491791 -0.3491791 0.4934779 0.4934779 0.4934779 0.4934779 0.4993584 0.4993584 0.6098656 0.6098656 0.7038806 0.7038806 0.7038806 0.7038806 0.7199734 0.7199734 0.8078548 0.8078548 0.8216954 0.8216954 0.8216954 0.8216954 0.8447489 0.8447489 0.8457060 0.8457060 0.8457060 0.8457060 0.8764227 0.8764227 1.0541449 1.0541449 1.0541449 1.0541449 1.5293012 1.5293012 2.4451056 2.4451056 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.431043 0.528289 1.00000000 :BAN00015: 15 0.436878 0.592596 1.00000000 :BAN00016: 16 0.436878 0.592596 1.00000000 :BAN00017: 17 0.606447 0.623547 1.00000000 :BAN00018: 18 0.606447 0.623547 1.00000000 :BAN00019: 19 0.622006 0.703881 1.00000000 :BAN00020: 20 0.622006 0.703881 1.00000000 :BAN00021: 21 0.628667 0.703881 1.00000000 :BAN00022: 22 0.628667 0.703881 1.00000000 :BAN00023: 23 0.701696 0.719973 0.50000000 :BAN00024: 24 0.701696 0.719973 0.50000000 :BAN00025: 25 0.719806 0.807855 0.00000000 :BAN00026: 26 0.719806 0.807855 0.00000000 :BAN00027: 27 0.724479 0.821695 0.00000000 :BAN00028: 28 0.724479 0.821695 0.00000000 :BAN00029: 29 0.744167 0.821695 0.00000000 Energy to separate low and high energystates: 0.23625 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.21112 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.58547 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.816655 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2664 6.0930 0.9296 7.4765 0.0000 0.0000 0.0000 0.5998 0.3579 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0407 -2.8691 5.7902 -0.8539 0.0923 -0.2923 0.0377 -0.2742 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: 0.2257 0.4178 0.3028 0.4685 0.8373 0.4603 7.4389 0.6592 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.123043 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4657 2.6388 0.0150 0.0029 0.0000 0.0000 0.0000 0.0108 0.0070 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4370 -0.2827 0.0395 -0.5897 0.0047 -0.6878 0.0010 -0.7984 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0287 0.4827 2.5993 0.4583 0.0103 0.6078 0.0019 0.6086 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.960111831 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.168073653 Ry :2S 001: 2S -1793.655157767 Ry :2PP001: 2P* -1731.304431961 Ry :2P 001: 2P -1382.560042677 Ry :3S 001: 3S -458.193402661 Ry :3PP001: 3P* -429.955195536 Ry :3P 001: 3P -348.690989340 Ry :3DD001: 3D* -304.947178720 Ry :3D 001: 3D -288.890672844 Ry :4S 001: 4S -118.928240511 Ry :4PP001: 4P* -106.068287435 Ry :4P 001: 4P -84.424086757 Ry :4DD001: 4D* -64.255797720 Ry :4D 001: 4D -60.340156176 Ry :5S 001: 5S -26.178148588 Ry :5PP001: 5P* -21.028892115 Ry :5P 001: 5P -15.631434559 Ry :4FF001: 4F* -33.783013458 Ry :4F 001: 4F -32.725852066 Ry :5DD001: 5D* -8.137942760 Ry :5D 001: 5D -7.333227181 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.917397910 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5549.594548 0.000000 10497170.007406 10502719.601954 :RTO002: 2 9.173950 0.000000 199.721309 208.895258 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.0598722 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.8165625 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.1230426 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99948 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1551657 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5416744 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3031599 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2652475 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1519411 :DIS : CHARGE DISTANCE ( 0.2652475 for atom 1 spin 1) 0.2085943 :BIG check (qbig,qrms,qtot) 0.884D-01 0.153D+00 0.209D+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 6.97296 DISTAN 0.0146949 :CHARG: CLM CHARGE TOTAL 16.89386 DISTAN 0.0608305 :REDuction and DMIX in Broyd: 0.7589 0.1518 :INFO : Dynamic rescale 0.285D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.3726 Expected 0.0528 Next 0.1191 All 0.3303 :INFO : Bounds 0.116D+00 0.200D+00 0.840D+00 0.116D+00 :DIRM : MEMORY 8/8 RESCALE 2.847 RED 0.373 PRED 0.053 NEXT 0.119 :INFO : DMIXM and Projections 0.116D+00 0.119D+00 :DIRP : |BROYD|= 0.120D+00 |PRATT|= 0.357D-01 ANGLE= 41.9 DEGREES :DIRB : |BROYD|= 0.192D+00 |PRATT|= 0.314D+00 ANGLE= 53.0 DEGREES MSEC1 MIXING SCHEME WITH 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1472560 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5537524 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2989916 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62843.013091 ------- CmN.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67722E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.69320E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9697412E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9697412E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5549347E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5549347E-04 :DEN : DENSITY INTEGRALS = -23066.336690 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.83012 -2.83012 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.06029 -2.83012 -1.23016 v5,v5c,v5x -4.06029 -2.83012 -1.23016 :VZERY:v0,v0c,v0x -0.80954 0.00000 -0.80954 v5,v5c,v5x -0.80954 0.00000 -0.80954 :VZERX:v0,v0c,v0x -0.80954 0.00000 -0.80954 v5,v5c,v5x -0.80954 0.00000 -0.80954 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9280 E(BOTTOM)= -2.968 E(TOP)= -2.888 LOCAL ORBITAL :E1_0001: E( 1)= -0.7750 E(BOTTOM)= -0.994 E(TOP)= -0.556 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6800 E(BOTTOM)= 0.595 E(TOP)= 0.765 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.318 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9264192 -0.7134858 -0.7134858 -0.7134858 -0.3518405 :EIG00006: 0.4997510 0.4997510 0.4997510 0.6419559 0.7165048 :EIG00011: 0.7165048 0.7165048 0.8070518 0.8219884 0.8219884 :EIG00016: 0.8219884 0.8595194 0.8595194 0.8595194 1.0533520 :EIG00021: 1.0533520 1.5291985 2.5596169 2.5596169 2.5596169 :EIG00026: 2.6630979 2.6630979 2.6630979 2.8658460 2.8658460 :EIG00031: 2.8658460 2.9350289 3.0047533 3.0047533 3.7902996 :EIG00036: 3.7902996 3.8045022 3.8045022 3.8045022 4.1456252 :EIG00041: 4.2994606 4.2994606 4.2994606 4.3318478 4.3318478 :EIG00046: 4.3318478 4.5499978 4.5499978 4.5499978 4.7216759 :EIG00051: 4.7216759 4.7216759 4.7403325 4.7403325 4.9149370 :EIG00056: 4.9300360 4.9300360 4.9300360 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42500000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9264192 -2.9264192 -1.3983554 -1.3983554 -0.5147770 -0.5147770 -0.5147770 -0.5147770 -0.3518405 -0.3518405 0.4947749 0.4947749 0.4947749 0.4947749 0.4990658 0.4990658 0.6159856 0.6159856 0.7101671 0.7101671 0.7101671 0.7101671 0.7268035 0.7268035 0.8070518 0.8070518 0.8262278 0.8262278 0.8262278 0.8262278 0.8468485 0.8468485 0.8468485 0.8468485 0.8496464 0.8496464 0.8774276 0.8774276 1.0560373 1.0560373 1.0560373 1.0560373 1.5299349 1.5299349 2.4461473 2.4461473 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.429225 0.530013 1.00000000 :BAN00015: 15 0.434973 0.591760 1.00000000 :BAN00016: 16 0.434973 0.591760 1.00000000 :BAN00017: 17 0.611271 0.629049 1.00000000 :BAN00018: 18 0.611271 0.629049 1.00000000 :BAN00019: 19 0.629349 0.710167 1.00000000 :BAN00020: 20 0.629349 0.710167 1.00000000 :BAN00021: 21 0.635629 0.710167 1.00000000 :BAN00022: 22 0.635629 0.710167 1.00000000 :BAN00023: 23 0.707244 0.726804 0.50000000 :BAN00024: 24 0.707244 0.726804 0.50000000 :BAN00025: 25 0.726803 0.807052 0.00000000 :BAN00026: 26 0.726803 0.807052 0.00000000 :BAN00027: 27 0.731581 0.826228 0.00000000 :BAN00028: 28 0.731581 0.826228 0.00000000 :BAN00029: 29 0.751161 0.826228 0.00000000 Energy to separate low and high energystates: 0.23506 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.21737 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.55671 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 17.235220 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2615 6.0419 0.8421 8.0419 0.0000 0.0000 0.0000 0.5672 0.3041 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0404 -2.8629 5.7877 -0.8493 0.0919 -0.2950 0.0376 -0.2766 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: 0.2212 0.4271 0.2542 0.4674 0.7502 0.4551 8.0043 0.6487 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.834529 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4660 2.3507 0.0143 0.0029 0.0000 0.0000 0.0000 0.0106 0.0064 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4389 -0.2856 0.0401 -0.5860 0.0047 -0.6838 0.0010 -0.7934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0271 0.4969 2.3106 0.4539 0.0096 0.6226 0.0019 0.6111 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.719610824 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.166388354 Ry :2S 001: 2S -1793.652284073 Ry :2PP001: 2P* -1731.301860686 Ry :2P 001: 2P -1382.557156842 Ry :3S 001: 3S -458.188576956 Ry :3PP001: 3P* -429.950534142 Ry :3P 001: 3P -348.686007689 Ry :3DD001: 3D* -304.942542635 Ry :3D 001: 3D -288.885930131 Ry :4S 001: 4S -118.921542611 Ry :4PP001: 4P* -106.061624143 Ry :4P 001: 4P -84.417076884 Ry :4DD001: 4D* -64.248844924 Ry :4D 001: 4D -60.333102177 Ry :5S 001: 5S -26.169243760 Ry :5PP001: 5P* -21.019946648 Ry :5P 001: 5P -15.622346821 Ry :4FF001: 4F* -33.776036997 Ry :4F 001: 4F -32.718827554 Ry :5DD001: 5D* -8.128933005 Ry :5D 001: 5D -7.324248697 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.925844091 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5541.639122 0.000000 10497175.354933 10502716.994055 :RTO002: 2 9.181383 0.000000 199.726409 208.907791 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.9298524 :NTO001: TOTAL CHARGE IN SPHERE 1 = 95.2351264 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.8345291 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99951 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1472560 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5537524 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2989916 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.6589438 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.3921637 :DIS : CHARGE DISTANCE ( 0.6589438 for atom 1 spin 1) 0.5255538 :BIG check (qbig,qrms,qtot) 0.220D+00 0.383D+00 0.526D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.02288 DISTAN 0.0261915 :CHARG: CLM CHARGE TOTAL 16.89354 DISTAN 0.1545594 :REDuction and DMIX in Broyd: 0.4496 0.0899 :INFO : Dynamic rescale 0.305D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 2.1946 Expected 0.1191 Next 0.0215 All 2.5313 :INFO : Bounds 0.581D-01 0.200D+00 0.465D+01 0.581D-01 :DIRM : MEMORY 8/8 RESCALE 3.049 RED 2.195 PRED 0.119 NEXT 0.021 :INFO : DMIXM and Projections 0.581D-01 0.215D-01 :DIRP : |BROYD|= 0.877D-01 |PRATT|= 0.341D-01 ANGLE= 81.5 DEGREES :DIRB : |BROYD|= 0.147D+00 |PRATT|= 0.398D+00 ANGLE= 72.9 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1391543 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5632904 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2975553 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.850155 ------- CmN.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67614E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.69242E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9793142E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9793142E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5602667E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5602667E-04 :DEN : DENSITY INTEGRALS = -23066.080836 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82538 -2.82538 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.05441 -2.82538 -1.22902 v5,v5c,v5x -4.05441 -2.82538 -1.22902 :VZERY:v0,v0c,v0x -0.80875 0.00000 -0.80875 v5,v5c,v5x -0.80875 0.00000 -0.80875 :VZERX:v0,v0c,v0x -0.80875 0.00000 -0.80875 v5,v5c,v5x -0.80875 0.00000 -0.80875 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9260 E(BOTTOM)= -2.966 E(TOP)= -2.886 LOCAL ORBITAL :E1_0001: E( 1)= -0.7730 E(BOTTOM)= -0.992 E(TOP)= -0.554 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6825 E(BOTTOM)= 0.600 E(TOP)= 0.765 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.320 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9236381 -0.7112615 -0.7112615 -0.7112615 -0.3528382 :EIG00006: 0.4999095 0.4999095 0.4999095 0.6436270 0.7189852 :EIG00011: 0.7189852 0.7189852 0.8066819 0.8235075 0.8235075 :EIG00016: 0.8235075 0.8599139 0.8599139 0.8599139 1.0542801 :EIG00021: 1.0542801 1.5291554 2.5589650 2.5589650 2.5589650 :EIG00026: 2.6635032 2.6635032 2.6635032 2.8660442 2.8660442 :EIG00031: 2.8660442 2.9351466 3.0051660 3.0051660 3.7906564 :EIG00036: 3.7906564 3.8038636 3.8038636 3.8038636 4.1456013 :EIG00041: 4.2993384 4.2993384 4.2993384 4.3322766 4.3322766 :EIG00046: 4.3322766 4.5504281 4.5504281 4.5504281 4.7214905 :EIG00051: 4.7214905 4.7214905 4.7401029 4.7401029 4.9142200 :EIG00056: 4.9296876 4.9296876 4.9296876 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42500000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9236381 -2.9236381 -1.3957142 -1.3957142 -0.5127049 -0.5127049 -0.5127048 -0.5127048 -0.3528382 -0.3528382 0.4951916 0.4951916 0.4951916 0.4951916 0.4989431 0.4989431 0.6178597 0.6178597 0.7122800 0.7122800 0.7122800 0.7122800 0.7290746 0.7290746 0.8066819 0.8066819 0.8278707 0.8278707 0.8278707 0.8278707 0.8472843 0.8472843 0.8472843 0.8472843 0.8514336 0.8514336 0.8777841 0.8777841 1.0569454 1.0569454 1.0569454 1.0569454 1.5298970 1.5298970 2.4463292 2.4463292 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.428590 0.530538 1.00000000 :BAN00015: 15 0.434302 0.591429 1.00000000 :BAN00016: 16 0.434302 0.591429 1.00000000 :BAN00017: 17 0.612550 0.631048 1.00000000 :BAN00018: 18 0.612550 0.631048 1.00000000 :BAN00019: 19 0.631901 0.712280 1.00000000 :BAN00020: 20 0.631901 0.712280 1.00000000 :BAN00021: 21 0.638125 0.712280 1.00000000 :BAN00022: 22 0.638125 0.712280 1.00000000 :BAN00023: 23 0.709008 0.729075 0.50000000 :BAN00024: 24 0.709008 0.729075 0.50000000 :BAN00025: 25 0.729332 0.806682 0.00000000 :BAN00026: 26 0.729332 0.806682 0.00000000 :BAN00027: 27 0.734113 0.827871 0.00000000 :BAN00028: 28 0.734113 0.827871 0.00000000 :BAN00029: 29 0.753529 0.827871 0.00000000 Energy to separate low and high energystates: 0.23456 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.21946 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.59065 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.688580 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2650 6.1034 0.9368 7.3311 0.0000 0.0000 0.0000 0.5994 0.3661 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0403 -2.8603 5.7865 -0.8472 0.0918 -0.2960 0.0375 -0.2774 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: 0.2247 0.4185 0.3169 0.4725 0.8450 0.4593 7.2935 0.6710 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.221184 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4682 2.7340 0.0154 0.0029 0.0000 0.0000 0.0000 0.0109 0.0072 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4396 -0.2867 0.0404 -0.5842 0.0047 -0.6815 0.0010 -0.7924 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0287 0.4827 2.6937 0.4581 0.0107 0.6152 0.0019 0.6158 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.750447068 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.176695205 Ry :2S 001: 2S -1793.661193749 Ry :2PP001: 2P* -1731.311123595 Ry :2P 001: 2P -1382.566051369 Ry :3S 001: 3S -458.195077100 Ry :3PP001: 3P* -429.957250030 Ry :3P 001: 3P -348.692280288 Ry :3DD001: 3D* -304.949289700 Ry :3D 001: 3D -288.892536918 Ry :4S 001: 4S -118.925074508 Ry :4PP001: 4P* -106.065206573 Ry :4P 001: 4P -84.420074834 Ry :4DD001: 4D* -64.251933977 Ry :4D 001: 4D -60.336021228 Ry :5S 001: 5S -26.168628369 Ry :5PP001: 5P* -21.019150724 Ry :5P 001: 5P -15.620889077 Ry :4FF001: 4F* -33.779141993 Ry :4F 001: 4F -32.721850126 Ry :5DD001: 5D* -8.127064892 Ry :5D 001: 5D -7.322232681 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.928246239 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5543.307027 0.000000 10497184.406392 10502727.713420 :RTO002: 2 9.202415 0.000000 199.726503 208.928919 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.0897925 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.6884864 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2211840 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99946 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1391543 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5632904 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2975553 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1250102 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0654154 :DIS : CHARGE DISTANCE ( 0.1250102 for atom 1 spin 1) 0.0952128 :BIG check (qbig,qrms,qtot) 0.417D-01 0.705D-01 0.952D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.05738 DISTAN 0.0051771 :CHARG: CLM CHARGE TOTAL 16.89335 DISTAN 0.0279221 :REDuction and DMIX in Broyd: 0.9266 0.1853 :INFO : Dynamic rescale 0.332D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.1894 Expected 0.0215 Next 0.0682 All 0.1808 :INFO : Bounds 0.116D+00 0.200D+00 0.147D+01 0.116D+00 :DIRM : MEMORY 8/8 RESCALE 3.319 RED 0.189 PRED 0.021 NEXT 0.068 :INFO : DMIXM and Projections 0.116D+00 0.682D-01 :DIRP : |BROYD|= 0.359D-01 |PRATT|= 0.147D-01 ANGLE= 68.6 DEGREES :DIRB : |BROYD|= 0.704D-01 |PRATT|= 0.144D+00 ANGLE= 103.2 DEGREES MSEC1 MIXING SCHEME WITH 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1349694 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5644508 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3005797 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.911310 ------- CmN.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67589E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.69342E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9807397E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9807397E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5655406E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5655406E-04 :DEN : DENSITY INTEGRALS = -23065.540382 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82339 -2.82339 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.05232 -2.82339 -1.22893 v5,v5c,v5x -4.05232 -2.82339 -1.22893 :VZERY:v0,v0c,v0x -0.80848 0.00000 -0.80848 v5,v5c,v5x -0.80848 0.00000 -0.80848 :VZERX:v0,v0c,v0x -0.80848 0.00000 -0.80848 v5,v5c,v5x -0.80848 0.00000 -0.80848 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9270 E(BOTTOM)= -2.967 E(TOP)= -2.887 LOCAL ORBITAL :E1_0001: E( 1)= -0.7740 E(BOTTOM)= -0.992 E(TOP)= -0.556 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6825 E(BOTTOM)= 0.600 E(TOP)= 0.765 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.318 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9249148 -0.7120570 -0.7120570 -0.7120570 -0.3511231 :EIG00006: 0.5006026 0.5006026 0.5006026 0.6418067 0.7170170 :EIG00011: 0.7170170 0.7170170 0.8072057 0.8230352 0.8230352 :EIG00016: 0.8230352 0.8596314 0.8596314 0.8596314 1.0541383 :EIG00021: 1.0541383 1.5284706 2.5592433 2.5592433 2.5592433 :EIG00026: 2.6633720 2.6633720 2.6633720 2.8662941 2.8662941 :EIG00031: 2.8662941 2.9353075 3.0049805 3.0049805 3.7913002 :EIG00036: 3.7913002 3.8037347 3.8037347 3.8037347 4.1459536 :EIG00041: 4.2996714 4.2996714 4.2996714 4.3322712 4.3322712 :EIG00046: 4.3322712 4.5502197 4.5502197 4.5502197 4.7216331 :EIG00051: 4.7216331 4.7216331 4.7400594 4.7400594 4.9145647 :EIG00056: 4.9298545 4.9298545 4.9298545 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42500000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9249148 -2.9249148 -1.3967886 -1.3967886 -0.5134172 -0.5134172 -0.5134172 -0.5134172 -0.3511231 -0.3511231 0.4956112 0.4956112 0.4956112 0.4956112 0.4999263 0.4999263 0.6159519 0.6159519 0.7107378 0.7107378 0.7107378 0.7107378 0.7271840 0.7271840 0.8072057 0.8072057 0.8272205 0.8272205 0.8272205 0.8272205 0.8469951 0.8469951 0.8469951 0.8469951 0.8507122 0.8507122 0.8775126 0.8775126 1.0568044 1.0568044 1.0568044 1.0568044 1.5292097 1.5292097 2.4459089 2.4459089 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.429946 0.530757 1.00000000 :BAN00015: 15 0.435697 0.592583 1.00000000 :BAN00016: 16 0.435697 0.592583 1.00000000 :BAN00017: 17 0.611293 0.629505 1.00000000 :BAN00018: 18 0.611293 0.629505 1.00000000 :BAN00019: 19 0.630073 0.710738 1.00000000 :BAN00020: 20 0.630073 0.710738 1.00000000 :BAN00021: 21 0.636388 0.710738 1.00000000 :BAN00022: 22 0.636388 0.710738 1.00000000 :BAN00023: 23 0.707535 0.727184 0.50000000 :BAN00024: 24 0.707535 0.727184 0.50000000 :BAN00025: 25 0.727739 0.807206 0.00000000 :BAN00026: 26 0.727739 0.807206 0.00000000 :BAN00027: 27 0.732405 0.827220 0.00000000 :BAN00028: 28 0.732405 0.827220 0.00000000 :BAN00029: 29 0.751725 0.827220 0.00000000 Energy to separate low and high energystates: 0.23534 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.21782 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.59341 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.659053 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2659 6.1075 0.9502 7.2829 0.0000 0.0000 0.0000 0.6045 0.3746 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0404 -2.8613 5.7872 -0.8480 0.0920 -0.2941 0.0376 -0.2755 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: 0.2255 0.4337 0.3203 0.4694 0.8582 0.4598 7.2452 0.6720 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.237285 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4674 2.7509 0.0155 0.0029 0.0000 0.0000 0.0000 0.0110 0.0073 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4384 -0.2847 0.0402 -0.5847 0.0047 -0.6823 0.0010 -0.7926 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0289 0.4926 2.7107 0.4576 0.0108 0.6104 0.0019 0.6143 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.751381768 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.187048499 Ry :2S 001: 2S -1793.670924217 Ry :2PP001: 2P* -1731.321009136 Ry :2P 001: 2P -1382.575774672 Ry :3S 001: 3S -458.203727687 Ry :3PP001: 3P* -429.966000469 Ry :3P 001: 3P -348.700820129 Ry :3DD001: 3D* -304.958053018 Ry :3D 001: 3D -288.901235263 Ry :4S 001: 4S -118.932203275 Ry :4PP001: 4P* -106.072359742 Ry :4P 001: 4P -84.426907589 Ry :4DD001: 4D* -64.258812149 Ry :4D 001: 4D -60.342805249 Ry :5S 001: 5S -26.173209237 Ry :5PP001: 5P* -21.023584226 Ry :5P 001: 5P -15.624778266 Ry :4FF001: 4F* -33.786035577 Ry :4F 001: 4F -32.728697929 Ry :5DD001: 5D* -8.130523549 Ry :5D 001: 5D -7.325534122 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.922594288 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5545.863595 0.000000 10497189.611634 10502735.475229 :RTO002: 2 9.191482 0.000000 199.722307 208.913789 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.1032270 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.6589603 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2372849 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99947 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1349694 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5644508 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3005797 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0921690 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0538901 :DIS : CHARGE DISTANCE ( 0.0921690 for atom 1 spin 1) 0.0730295 :BIG check (qbig,qrms,qtot) 0.307D-01 0.534D-01 0.730D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.07539 DISTAN 0.0038988 :CHARG: CLM CHARGE TOTAL 16.89333 DISTAN 0.0215784 :REDuction and DMIX in Broyd: 0.9641 0.1928 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.7630 Expected 0.0682 Next 0.0693 All 0.7725 :INFO : Bounds 0.150D+00 0.200D+00 0.144D+01 0.150D+00 :DIRM : MEMORY 8/8 RESCALE 3.841 RED 0.763 PRED 0.068 NEXT 0.069 :INFO : DMIXM and Projections 0.150D+00 0.693D-01 :DIRP : |BROYD|= 0.168D-01 |PRATT|= 0.166D-01 ANGLE= 74.7 DEGREES :DIRB : |BROYD|= 0.267D-01 |PRATT|= 0.144D+00 ANGLE= 96.6 DEGREES MSEC1 MIXING SCHEME WITH 0.150 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1339472 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5646438 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3014089 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.903008 ------- CmN.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67586E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.69347E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9782979E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9782979E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5745774E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5745774E-04 :DEN : DENSITY INTEGRALS = -23065.598704 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82341 -2.82341 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.05198 -2.82341 -1.22858 v5,v5c,v5x -4.05198 -2.82341 -1.22858 :VZERY:v0,v0c,v0x -0.80844 0.00000 -0.80844 v5,v5c,v5x -0.80844 0.00000 -0.80844 :VZERX:v0,v0c,v0x -0.80844 0.00000 -0.80844 v5,v5c,v5x -0.80844 0.00000 -0.80844 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9270 E(BOTTOM)= -2.967 E(TOP)= -2.887 LOCAL ORBITAL :E1_0001: E( 1)= -0.7740 E(BOTTOM)= -0.992 E(TOP)= -0.556 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6825 E(BOTTOM)= 0.600 E(TOP)= 0.765 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.316 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9249562 -0.7120719 -0.7120719 -0.7120719 -0.3506567 :EIG00006: 0.5009195 0.5009195 0.5009195 0.6417015 0.7169412 :EIG00011: 0.7169412 0.7169412 0.8074147 0.8232425 0.8232425 :EIG00016: 0.8232425 0.8596346 0.8596346 0.8596346 1.0541847 :EIG00021: 1.0541847 1.5284659 2.5594609 2.5594609 2.5594609 :EIG00026: 2.6634347 2.6634347 2.6634347 2.8664979 2.8664979 :EIG00031: 2.8664979 2.9354362 3.0050057 3.0050057 3.7915204 :EIG00036: 3.7915204 3.8038080 3.8038080 3.8038080 4.1461567 :EIG00041: 4.2998094 4.2998094 4.2998094 4.3323156 4.3323156 :EIG00046: 4.3323156 4.5502229 4.5502229 4.5502229 4.7217190 :EIG00051: 4.7217190 4.7217190 4.7400884 4.7400884 4.9146703 :EIG00056: 4.9299390 4.9299390 4.9299390 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42500000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9249562 -2.9249562 -1.3968182 -1.3968182 -0.5134263 -0.5134263 -0.5134263 -0.5134263 -0.3506567 -0.3506567 0.4958860 0.4958860 0.4958860 0.4958860 0.5002886 0.5002886 0.6158514 0.6158514 0.7107376 0.7107376 0.7107376 0.7107376 0.7271033 0.7271033 0.8074147 0.8074147 0.8273924 0.8273924 0.8273924 0.8273924 0.8469981 0.8469981 0.8469981 0.8469981 0.8508729 0.8508729 0.8775168 0.8775168 1.0568505 1.0568505 1.0568505 1.0568505 1.5292048 1.5292048 2.4459140 2.4459140 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.430331 0.531003 1.00000000 :BAN00015: 15 0.436091 0.592979 1.00000000 :BAN00016: 16 0.436091 0.592979 1.00000000 :BAN00017: 17 0.611237 0.629483 1.00000000 :BAN00018: 18 0.611237 0.629483 1.00000000 :BAN00019: 19 0.630019 0.710738 1.00000000 :BAN00020: 20 0.630019 0.710738 1.00000000 :BAN00021: 21 0.636344 0.710738 1.00000000 :BAN00022: 22 0.636344 0.710738 1.00000000 :BAN00023: 23 0.707527 0.727103 0.50000000 :BAN00024: 24 0.707527 0.727103 0.50000000 :BAN00025: 25 0.727710 0.807415 0.00000000 :BAN00026: 26 0.727710 0.807415 0.00000000 :BAN00027: 27 0.732360 0.827392 0.00000000 :BAN00028: 28 0.732360 0.827392 0.00000000 :BAN00029: 29 0.751666 0.827392 0.00000000 Energy to separate low and high energystates: 0.23559 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.21777 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.59378 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.661898 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2661 6.1075 0.9509 7.2849 0.0000 0.0000 0.0000 0.6047 0.3750 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0405 -2.8613 5.7873 -0.8480 0.0921 -0.2936 0.0376 -0.2750 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: 0.2256 0.4389 0.3202 0.4705 0.8588 0.4591 7.2473 0.6720 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.234144 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4671 2.7480 0.0155 0.0029 0.0000 0.0000 0.0000 0.0110 0.0073 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4381 -0.2842 0.0401 -0.5846 0.0047 -0.6822 0.0010 -0.7926 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0290 0.4930 2.7079 0.4576 0.0108 0.6104 0.0019 0.6143 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.744447703 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.185248936 Ry :2S 001: 2S -1793.669255929 Ry :2PP001: 2P* -1731.319302598 Ry :2P 001: 2P -1382.574108643 Ry :3S 001: 3S -458.202463467 Ry :3PP001: 3P* -429.964693317 Ry :3P 001: 3P -348.699613191 Ry :3DD001: 3D* -304.956735425 Ry :3D 001: 3D -288.899946161 Ry :4S 001: 4S -118.931715672 Ry :4PP001: 4P* -106.071859018 Ry :4P 001: 4P -84.426536276 Ry :4DD001: 4D* -64.258412263 Ry :4D 001: 4D -60.342439733 Ry :5S 001: 5S -26.173259199 Ry :5PP001: 5P* -21.023640725 Ry :5P 001: 5P -15.624860940 Ry :4FF001: 4F* -33.785600389 Ry :4F 001: 4F -32.728280552 Ry :5DD001: 5D* -8.130610505 Ry :5D 001: 5D -7.325623303 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.920620409 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5546.116261 0.000000 10497188.277200 10502734.393461 :RTO002: 2 9.188044 0.000000 199.720623 208.908667 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.1035234 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.6618053 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2341439 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99947 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1339472 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5646438 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3014089 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0940561 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0569986 :DIS : CHARGE DISTANCE ( 0.0940561 for atom 1 spin 1) 0.0755274 :BIG check (qbig,qrms,qtot) 0.314D-01 0.550D-01 0.755D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.08421 DISTAN 0.0039359 :CHARG: CLM CHARGE TOTAL 16.89337 DISTAN 0.0222484 :REDuction and DMIX in Broyd: 0.9598 0.1920 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.0203 Expected 0.0693 Next 0.0166 All 1.0307 :INFO : Bounds 0.146D+00 0.200D+00 0.601D+01 0.146D+00 :DIRM : MEMORY 8/8 RESCALE 4.302 RED 1.020 PRED 0.069 NEXT 0.017 :INFO : DMIXM and Projections 0.146D+00 0.166D-01 :DIRP : |BROYD|= 0.218D-01 |PRATT|= 0.182D-01 ANGLE= 74.4 DEGREES :DIRB : |BROYD|= 0.421D-01 |PRATT|= 0.145D+00 ANGLE= 102.4 DEGREES MSEC1 MIXING SCHEME WITH 0.146 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1332025 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5650378 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3017597 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.898681 ------- CmN.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67599E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.69313E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9724353E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9724353E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5918929E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5918929E-04 :DEN : DENSITY INTEGRALS = -23065.642990 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82460 -2.82460 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.05264 -2.82460 -1.22804 v5,v5c,v5x -4.05264 -2.82460 -1.22804 :VZERY:v0,v0c,v0x -0.80851 0.00000 -0.80851 v5,v5c,v5x -0.80851 0.00000 -0.80851 :VZERX:v0,v0c,v0x -0.80851 0.00000 -0.80851 v5,v5c,v5x -0.80851 0.00000 -0.80851 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9270 E(BOTTOM)= -2.967 E(TOP)= -2.887 LOCAL ORBITAL :E1_0001: E( 1)= -0.7740 E(BOTTOM)= -0.992 E(TOP)= -0.556 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6800 E(BOTTOM)= 0.595 E(TOP)= 0.765 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.316 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9253556 -0.7123008 -0.7123008 -0.7123008 -0.3504012 :EIG00006: 0.5009534 0.5009534 0.5009534 0.6412638 0.7164010 :EIG00011: 0.7164010 0.7164010 0.8075973 0.8230001 0.8230001 :EIG00016: 0.8230001 0.8596543 0.8596543 0.8596543 1.0541638 :EIG00021: 1.0541638 1.5287183 2.5600319 2.5600319 2.5600319 :EIG00026: 2.6634265 2.6634265 2.6634265 2.8666232 2.8666232 :EIG00031: 2.8666232 2.9355864 3.0050520 3.0050520 3.7915090 :EIG00036: 3.7915090 3.8044154 3.8044154 3.8044154 4.1462524 :EIG00041: 4.2998824 4.2998824 4.2998824 4.3323723 4.3323723 :EIG00046: 4.3323723 4.5502701 4.5502701 4.5502701 4.7218433 :EIG00051: 4.7218433 4.7218433 4.7402229 4.7402229 4.9148275 :EIG00056: 4.9300607 4.9300607 4.9300607 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42500000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9253556 -2.9253556 -1.3971398 -1.3971398 -0.5136264 -0.5136264 -0.5136263 -0.5136263 -0.3504012 -0.3504012 0.4958574 0.4958574 0.4958574 0.4958574 0.5003888 0.5003888 0.6153773 0.6153773 0.7102927 0.7102927 0.7102927 0.7102927 0.7266004 0.7266004 0.8075973 0.8075973 0.8271147 0.8271147 0.8271147 0.8271147 0.8470136 0.8470136 0.8470136 0.8470136 0.8505683 0.8505683 0.8775407 0.8775407 1.0568313 1.0568313 1.0568313 1.0568313 1.5294550 1.5294550 2.4460334 2.4460334 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.430554 0.530939 1.00000000 :BAN00015: 15 0.436320 0.593133 1.00000000 :BAN00016: 16 0.436320 0.593133 1.00000000 :BAN00017: 17 0.610957 0.629189 1.00000000 :BAN00018: 18 0.610957 0.629189 1.00000000 :BAN00019: 19 0.629503 0.710293 1.00000000 :BAN00020: 20 0.629503 0.710293 1.00000000 :BAN00021: 21 0.635857 0.710293 1.00000000 :BAN00022: 22 0.635857 0.710293 1.00000000 :BAN00023: 23 0.707118 0.726600 0.50000000 :BAN00024: 24 0.707118 0.726600 0.50000000 :BAN00025: 25 0.727242 0.807597 0.00000000 :BAN00026: 26 0.727242 0.807597 0.00000000 :BAN00027: 27 0.731871 0.827115 0.00000000 :BAN00028: 28 0.731871 0.827115 0.00000000 :BAN00029: 29 0.751161 0.827115 0.00000000 Energy to separate low and high energystates: 0.23576 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.21733 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.59307 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.673772 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2662 6.1065 0.9491 7.2996 0.0000 0.0000 0.0000 0.6043 0.3736 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0405 -2.8617 5.7874 -0.8482 0.0921 -0.2934 0.0376 -0.2747 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: 0.2257 0.4408 0.3191 0.4723 0.8570 0.4583 7.2620 0.6715 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.225420 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4669 2.7395 0.0154 0.0029 0.0000 0.0000 0.0000 0.0109 0.0073 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4380 -0.2839 0.0401 -0.5848 0.0047 -0.6824 0.0010 -0.7928 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0290 0.4916 2.6994 0.4573 0.0107 0.6104 0.0019 0.6145 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.748199589 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.182542529 Ry :2S 001: 2S -1793.666836003 Ry :2PP001: 2P* -1731.316800682 Ry :2P 001: 2P -1382.571692996 Ry :3S 001: 3S -458.200832974 Ry :3PP001: 3P* -429.962982011 Ry :3P 001: 3P -348.698086237 Ry :3DD001: 3D* -304.955004954 Ry :3D 001: 3D -288.898269242 Ry :4S 001: 4S -118.931471791 Ry :4PP001: 4P* -106.071591399 Ry :4P 001: 4P -84.426500843 Ry :4DD001: 4D* -64.258326146 Ry :4D 001: 4D -60.342415690 Ry :5S 001: 5S -26.173994322 Ry :5PP001: 5P* -21.024383734 Ry :5P 001: 5P -15.625635644 Ry :4FF001: 4F* -33.785457777 Ry :4F 001: 4F -32.728169813 Ry :5DD001: 5D* -8.131366182 Ry :5D 001: 5D -7.326372934 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.918721655 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5546.959585 0.000000 10497185.829476 10502732.789061 :RTO002: 2 9.185233 0.000000 199.718442 208.903675 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.1003766 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.6736789 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2254195 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99947 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1332025 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5650378 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3017597 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1071756 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0644219 :DIS : CHARGE DISTANCE ( 0.1071756 for atom 1 spin 1) 0.0857988 :BIG check (qbig,qrms,qtot) 0.357D-01 0.625D-01 0.858D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.09384 DISTAN 0.0042634 :CHARG: CLM CHARGE TOTAL 16.89339 DISTAN 0.0253198 :REDuction and DMIX in Broyd: 0.9423 0.1885 :INFO : Dynamic rescale 0.483D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 1.1110 Expected 0.0166 Next 0.0116 All 1.1370 :INFO : Bounds 0.128D+00 0.200D+00 0.861D+01 0.128D+00 :DIRM : MEMORY 8/8 RESCALE 4.831 RED 1.111 PRED 0.017 NEXT 0.012 :INFO : DMIXM and Projections 0.128D+00 0.116D-01 :DIRP : |BROYD|= 0.306D-02 |PRATT|= 0.194D-01 ANGLE= 83.1 DEGREES :DIRB : |BROYD|= 0.431D-02 |PRATT|= 0.145D+00 ANGLE= 82.1 DEGREES MSEC1 MIXING SCHEME WITH 0.128 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1331557 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5652220 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3016224 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.898408 ------- CmN.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67599E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.69300E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9716197E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9716197E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5945583E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5945583E-04 :DEN : DENSITY INTEGRALS = -23065.654295 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82477 -2.82477 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.05271 -2.82477 -1.22794 v5,v5c,v5x -4.05271 -2.82477 -1.22794 :VZERY:v0,v0c,v0x -0.80852 0.00000 -0.80852 v5,v5c,v5x -0.80852 0.00000 -0.80852 :VZERX:v0,v0c,v0x -0.80852 0.00000 -0.80852 v5,v5c,v5x -0.80852 0.00000 -0.80852 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9270 E(BOTTOM)= -2.967 E(TOP)= -2.887 LOCAL ORBITAL :E1_0001: E( 1)= -0.7740 E(BOTTOM)= -0.992 E(TOP)= -0.556 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6800 E(BOTTOM)= 0.595 E(TOP)= 0.765 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.316 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9252824 -0.7122409 -0.7122409 -0.7122409 -0.3504968 :EIG00006: 0.5009125 0.5009125 0.5009125 0.6413340 0.7164784 :EIG00011: 0.7164784 0.7164784 0.8075779 0.8230072 0.8230072 :EIG00016: 0.8230072 0.8596790 0.8596790 0.8596790 1.0541857 :EIG00021: 1.0541857 1.5287528 2.5600230 2.5600230 2.5600230 :EIG00026: 2.6634354 2.6634354 2.6634354 2.8666217 2.8666217 :EIG00031: 2.8666217 2.9355974 3.0050744 3.0050744 3.7914684 :EIG00036: 3.7914684 3.8044140 3.8044140 3.8044140 4.1462379 :EIG00041: 4.2998637 4.2998637 4.2998637 4.3323888 4.3323888 :EIG00046: 4.3323888 4.5502961 4.5502961 4.5502961 4.7218447 :EIG00051: 4.7218447 4.7218447 4.7402365 4.7402365 4.9148047 :EIG00056: 4.9300549 4.9300549 4.9300549 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42500000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9252824 -2.9252824 -1.3970711 -1.3970711 -0.5135701 -0.5135701 -0.5135701 -0.5135701 -0.3504968 -0.3504968 0.4958294 0.4958294 0.4958294 0.4958294 0.5003339 0.5003339 0.6154500 0.6154500 0.7103496 0.7103496 0.7103496 0.7103496 0.7266752 0.7266752 0.8075779 0.8075779 0.8271304 0.8271304 0.8271304 0.8271304 0.8470391 0.8470391 0.8470391 0.8470391 0.8505886 0.8505886 0.8775645 0.8775645 1.0568530 1.0568530 1.0568530 1.0568530 1.5294896 1.5294896 2.4460600 2.4460600 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.430484 0.530920 1.00000000 :BAN00015: 15 0.436248 0.593071 1.00000000 :BAN00016: 16 0.436248 0.593071 1.00000000 :BAN00017: 17 0.611011 0.629242 1.00000000 :BAN00018: 18 0.611011 0.629242 1.00000000 :BAN00019: 19 0.629577 0.710350 1.00000000 :BAN00020: 20 0.629577 0.710350 1.00000000 :BAN00021: 21 0.635927 0.710350 1.00000000 :BAN00022: 22 0.635927 0.710350 1.00000000 :BAN00023: 23 0.707171 0.726675 0.50000000 :BAN00024: 24 0.707171 0.726675 0.50000000 :BAN00025: 25 0.727310 0.807578 0.00000000 :BAN00026: 26 0.727310 0.807578 0.00000000 :BAN00027: 27 0.731942 0.827130 0.00000000 :BAN00028: 28 0.731942 0.827130 0.00000000 :BAN00029: 29 0.751233 0.827130 0.00000000 Energy to separate low and high energystates: 0.23572 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.21739 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.59371 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.664890 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2662 6.1074 0.9509 7.2880 0.0000 0.0000 0.0000 0.6048 0.3749 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0405 -2.8616 5.7874 -0.8481 0.0921 -0.2935 0.0376 -0.2748 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: 0.2257 0.4401 0.3200 0.4708 0.8588 0.4590 7.2504 0.6716 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.231694 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4670 2.7457 0.0154 0.0029 0.0000 0.0000 0.0000 0.0109 0.0073 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4380 -0.2841 0.0401 -0.5847 0.0047 -0.6824 0.0010 -0.7927 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0290 0.4930 2.7056 0.4575 0.0108 0.6102 0.0019 0.6141 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.751134432 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.182352786 Ry :2S 001: 2S -1793.666645433 Ry :2PP001: 2P* -1731.316609582 Ry :2P 001: 2P -1382.571502360 Ry :3S 001: 3S -458.200654318 Ry :3PP001: 3P* -429.962801935 Ry :3P 001: 3P -348.697909840 Ry :3DD001: 3D* -304.954824408 Ry :3D 001: 3D -288.898089694 Ry :4S 001: 4S -118.931329817 Ry :4PP001: 4P* -106.071448848 Ry :4P 001: 4P -84.426365897 Ry :4DD001: 4D* -64.258189719 Ry :4D 001: 4D -60.342281333 Ry :5S 001: 5S -26.173893829 Ry :5PP001: 5P* -21.024284520 Ry :5P 001: 5P -15.625541665 Ry :4FF001: 4F* -33.785319067 Ry :4F 001: 4F -32.728032128 Ry :5DD001: 5D* -8.131275404 Ry :5D 001: 5D -7.326283363 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.918880354 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5546.876066 0.000000 10497185.756345 10502732.632411 :RTO002: 2 9.185918 0.000000 199.718480 208.904398 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.1029843 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.6647965 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2316934 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99947 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1331557 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5652220 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3016224 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0985228 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0590149 :DIS : CHARGE DISTANCE ( 0.0985228 for atom 1 spin 1) 0.0787688 :BIG check (qbig,qrms,qtot) 0.328D-01 0.574D-01 0.788D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.09507 DISTAN 0.0039071 :CHARG: CLM CHARGE TOTAL 16.89339 DISTAN 0.0232471 :REDuction and DMIX in Broyd: 0.9542 0.1908 :INFO : Dynamic rescale 0.573D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.9173 Expected 0.0116 Next 0.0088 All 0.9181 :INFO : Bounds 0.140D+00 0.200D+00 0.113D+02 0.140D+00 :DIRM : MEMORY 8/8 RESCALE 5.727 RED 0.917 PRED 0.012 NEXT 0.009 :INFO : DMIXM and Projections 0.140D+00 0.884D-02 :DIRP : |BROYD|= 0.856D-02 |PRATT|= 0.230D-01 ANGLE= 81.6 DEGREES :DIRB : |BROYD|= 0.117D-01 |PRATT|= 0.145D+00 ANGLE= 82.3 DEGREES MSEC1 MIXING SCHEME WITH 0.140 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1332185 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5655257 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3012558 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.901767 ------- CmN.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67599E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.69262E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9688737E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9688737E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6020935E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6020935E-04 :DEN : DENSITY INTEGRALS = -23065.669075 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82533 -2.82533 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.05298 -2.82533 -1.22765 v5,v5c,v5x -4.05298 -2.82533 -1.22765 :VZERY:v0,v0c,v0x -0.80855 0.00000 -0.80855 v5,v5c,v5x -0.80855 0.00000 -0.80855 :VZERX:v0,v0c,v0x -0.80855 0.00000 -0.80855 v5,v5c,v5x -0.80855 0.00000 -0.80855 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9270 E(BOTTOM)= -2.967 E(TOP)= -2.887 LOCAL ORBITAL :E1_0001: E( 1)= -0.7740 E(BOTTOM)= -0.992 E(TOP)= -0.556 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6800 E(BOTTOM)= 0.595 E(TOP)= 0.765 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.316 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9250998 -0.7120948 -0.7120948 -0.7120948 -0.3507876 :EIG00006: 0.5007746 0.5007746 0.5007746 0.6415249 0.7166770 :EIG00011: 0.7166770 0.7166770 0.8075111 0.8229980 0.8229980 :EIG00016: 0.8229980 0.8597409 0.8597409 0.8597409 1.0542301 :EIG00021: 1.0542301 1.5288405 2.5599839 2.5599839 2.5599839 :EIG00026: 2.6634469 2.6634469 2.6634469 2.8666018 2.8666018 :EIG00031: 2.8666018 2.9356132 3.0051269 3.0051269 3.7913264 :EIG00036: 3.7913264 3.8043993 3.8043993 3.8043993 4.1461815 :EIG00041: 4.2997956 4.2997956 4.2997956 4.3324256 4.3324256 :EIG00046: 4.3324256 4.5503590 4.5503590 4.5503590 4.7218390 :EIG00051: 4.7218390 4.7218390 4.7402701 4.7402701 4.9147318 :EIG00056: 4.9300299 4.9300299 4.9300299 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42500000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9250998 -2.9250998 -1.3969013 -1.3969013 -0.5134335 -0.5134335 -0.5134335 -0.5134335 -0.3507876 -0.3507876 0.4957278 0.4957278 0.4957278 0.4957278 0.5001564 0.5001564 0.6156455 0.6156455 0.7104891 0.7104891 0.7104891 0.7104891 0.7268697 0.7268697 0.8075111 0.8075111 0.8271467 0.8271467 0.8271467 0.8271467 0.8471029 0.8471029 0.8471029 0.8471029 0.8506168 0.8506168 0.8776240 0.8776240 1.0568970 1.0568970 1.0568970 1.0568970 1.5295775 1.5295775 2.4461260 2.4461260 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.430268 0.530845 1.00000000 :BAN00015: 15 0.436025 0.592875 1.00000000 :BAN00016: 16 0.436025 0.592875 1.00000000 :BAN00017: 17 0.611153 0.629372 1.00000000 :BAN00018: 18 0.611153 0.629372 1.00000000 :BAN00019: 19 0.629760 0.710489 1.00000000 :BAN00020: 20 0.629760 0.710489 1.00000000 :BAN00021: 21 0.636100 0.710489 1.00000000 :BAN00022: 22 0.636100 0.710489 1.00000000 :BAN00023: 23 0.707304 0.726870 0.50000000 :BAN00024: 24 0.707304 0.726870 0.50000000 :BAN00025: 25 0.727474 0.807511 0.00000000 :BAN00026: 26 0.727474 0.807511 0.00000000 :BAN00027: 27 0.732117 0.827147 0.00000000 :BAN00028: 28 0.732117 0.827147 0.00000000 :BAN00029: 29 0.751415 0.827147 0.00000000 Energy to separate low and high energystates: 0.23559 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.21756 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.59324 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.667849 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2660 6.1068 0.9489 7.2936 0.0000 0.0000 0.0000 0.6042 0.3736 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0405 -2.8615 5.7873 -0.8480 0.0921 -0.2938 0.0376 -0.2751 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: 0.2256 0.4380 0.3195 0.4723 0.8569 0.4584 7.2560 0.6718 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.230589 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4671 2.7445 0.0154 0.0029 0.0000 0.0000 0.0000 0.0110 0.0073 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4382 -0.2844 0.0401 -0.5846 0.0047 -0.6823 0.0010 -0.7927 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0289 0.4922 2.7043 0.4573 0.0107 0.6109 0.0019 0.6145 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.747429939 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.182332751 Ry :2S 001: 2S -1793.666584069 Ry :2PP001: 2P* -1731.316557282 Ry :2P 001: 2P -1382.571440000 Ry :3S 001: 3S -458.200516483 Ry :3PP001: 3P* -429.962671788 Ry :3P 001: 3P -348.697762849 Ry :3DD001: 3D* -304.954695682 Ry :3D 001: 3D -288.897956060 Ry :4S 001: 4S -118.931089259 Ry :4PP001: 4P* -106.071210159 Ry :4P 001: 4P -84.426115510 Ry :4DD001: 4D* -64.257942638 Ry :4D 001: 4D -60.342031338 Ry :5S 001: 5S -26.173639970 Ry :5PP001: 5P* -21.024033663 Ry :5P 001: 5P -15.625300603 Ry :4FF001: 4F* -33.785074694 Ry :4F 001: 4F -32.727786065 Ry :5DD001: 5D* -8.131042426 Ry :5D 001: 5D -7.326053245 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.919408320 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5546.532886 0.000000 10497185.897754 10502732.430640 :RTO002: 2 9.187273 0.000000 199.718749 208.906022 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.1011283 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.6677563 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2305889 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99947 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1332185 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5655257 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3012558 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1022820 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0596488 :DIS : CHARGE DISTANCE ( 0.1022820 for atom 1 spin 1) 0.0809654 :BIG check (qbig,qrms,qtot) 0.341D-01 0.592D-01 0.810D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.09800 DISTAN 0.0039368 :CHARG: CLM CHARGE TOTAL 16.89337 DISTAN 0.0239750 :REDuction and DMIX in Broyd: 0.9505 0.1901 :INFO : Dynamic rescale 0.573D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 1.0195 Expected 0.0088 Next 0.0125 All 1.0307 :INFO : Bounds 0.136D+00 0.200D+00 0.803D+01 0.136D+00 :DIRM : MEMORY 8/8 RESCALE 5.729 RED 1.020 PRED 0.009 NEXT 0.012 :INFO : DMIXM and Projections 0.136D+00 0.125D-01 :DIRP : |BROYD|= 0.121D-01 |PRATT|= 0.225D-01 ANGLE= 93.7 DEGREES :DIRB : |BROYD|= 0.173D-01 |PRATT|= 0.145D+00 ANGLE= 96.2 DEGREES MSEC1 MIXING SCHEME WITH 0.136 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1332106 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5652318 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3015576 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.898772 ------- CmN.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67598E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.69234E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9645065E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9645065E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6127709E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6127709E-04 :DEN : DENSITY INTEGRALS = -23065.673711 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82592 -2.82592 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.05322 -2.82592 -1.22730 v5,v5c,v5x -4.05322 -2.82592 -1.22730 :VZERY:v0,v0c,v0x -0.80859 0.00000 -0.80859 v5,v5c,v5x -0.80859 0.00000 -0.80859 :VZERX:v0,v0c,v0x -0.80859 0.00000 -0.80859 v5,v5c,v5x -0.80859 0.00000 -0.80859 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9270 E(BOTTOM)= -2.967 E(TOP)= -2.887 LOCAL ORBITAL :E1_0001: E( 1)= -0.7740 E(BOTTOM)= -0.992 E(TOP)= -0.556 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6825 E(BOTTOM)= 0.600 E(TOP)= 0.765 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.316 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9250053 -0.7120253 -0.7120253 -0.7120253 -0.3507833 :EIG00006: 0.5008229 0.5008229 0.5008229 0.6416463 0.7167916 :EIG00011: 0.7167916 0.7167916 0.8075531 0.8230685 0.8230685 :EIG00016: 0.8230685 0.8597733 0.8597733 0.8597733 1.0542513 :EIG00021: 1.0542513 1.5286291 2.5596365 2.5596365 2.5596365 :EIG00026: 2.6634670 2.6634670 2.6634670 2.8666444 2.8666444 :EIG00031: 2.8666444 2.9356632 3.0051529 3.0051529 3.7912918 :EIG00036: 3.7912918 3.8038121 3.8038121 3.8038121 4.1462255 :EIG00041: 4.2997917 4.2997917 4.2997917 4.3324541 4.3324541 :EIG00046: 4.3324541 4.5503831 4.5503831 4.5503831 4.7218516 :EIG00051: 4.7218516 4.7218516 4.7402946 4.7402946 4.9146932 :EIG00056: 4.9300358 4.9300358 4.9300358 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42500000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9250053 -2.9250053 -1.3968174 -1.3968174 -0.5133687 -0.5133687 -0.5133687 -0.5133687 -0.3507833 -0.3507833 0.4957851 0.4957851 0.4957851 0.4957851 0.5001941 0.5001941 0.6157671 0.6157671 0.7105874 0.7105874 0.7105874 0.7105874 0.7269820 0.7269820 0.8075531 0.8075531 0.8272235 0.8272235 0.8272235 0.8272235 0.8471358 0.8471358 0.8471358 0.8471358 0.8506999 0.8506999 0.8776553 0.8776553 1.0569181 1.0569181 1.0569181 1.0569181 1.5293673 1.5293673 2.4460317 2.4460317 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.430283 0.530910 1.00000000 :BAN00015: 15 0.436039 0.592915 1.00000000 :BAN00016: 16 0.436039 0.592915 1.00000000 :BAN00017: 17 0.611239 0.629443 1.00000000 :BAN00018: 18 0.611239 0.629443 1.00000000 :BAN00019: 19 0.629859 0.710587 1.00000000 :BAN00020: 20 0.629859 0.710587 1.00000000 :BAN00021: 21 0.636191 0.710587 1.00000000 :BAN00022: 22 0.636191 0.710587 1.00000000 :BAN00023: 23 0.707411 0.726982 0.50000000 :BAN00024: 24 0.707411 0.726982 0.50000000 :BAN00025: 25 0.727562 0.807553 0.00000000 :BAN00026: 26 0.727562 0.807553 0.00000000 :BAN00027: 27 0.732212 0.827224 0.00000000 :BAN00028: 28 0.732212 0.827224 0.00000000 :BAN00029: 29 0.751525 0.827224 0.00000000 Energy to separate low and high energystates: 0.23561 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.21766 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.59366 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.662294 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2661 6.1074 0.9504 7.2860 0.0000 0.0000 0.0000 0.6046 0.3746 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0405 -2.8614 5.7873 -0.8479 0.0921 -0.2938 0.0376 -0.2751 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: 0.2256 0.4396 0.3201 0.4708 0.8583 0.4589 7.2483 0.6719 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.234200 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4671 2.7481 0.0155 0.0029 0.0000 0.0000 0.0000 0.0110 0.0073 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4382 -0.2844 0.0402 -0.5846 0.0047 -0.6822 0.0010 -0.7925 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0290 0.4933 2.7079 0.4574 0.0108 0.6104 0.0019 0.6142 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.746971452 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.182653648 Ry :2S 001: 2S -1793.666840795 Ry :2PP001: 2P* -1731.316828814 Ry :2P 001: 2P -1382.571695006 Ry :3S 001: 3S -458.200629328 Ry :3PP001: 3P* -429.962799601 Ry :3P 001: 3P -348.697856714 Ry :3DD001: 3D* -304.954826807 Ry :3D 001: 3D -288.898077477 Ry :4S 001: 4S -118.930974547 Ry :4PP001: 4P* -106.071099449 Ry :4P 001: 4P -84.425975088 Ry :4DD001: 4D* -64.257810043 Ry :4D 001: 4D -60.341891214 Ry :5S 001: 5S -26.173460790 Ry :5PP001: 5P* -21.023858553 Ry :5P 001: 5P -15.625138329 Ry :4FF001: 4F* -33.784950484 Ry :4F 001: 4F -32.727657656 Ry :5DD001: 5D* -8.130891250 Ry :5D 001: 5D -7.325905871 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.918919766 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5546.432777 0.000000 10497186.216143 10502732.648921 :RTO002: 2 9.186676 0.000000 199.718543 208.905219 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.1030726 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.6622006 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2341996 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99947 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1332106 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5652318 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3015576 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0963734 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0568373 :DIS : CHARGE DISTANCE ( 0.0963734 for atom 1 spin 1) 0.0766053 :BIG check (qbig,qrms,qtot) 0.321D-01 0.559D-01 0.766D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.10325 DISTAN 0.0037629 :CHARG: CLM CHARGE TOTAL 16.89335 DISTAN 0.0227003 :REDuction and DMIX in Broyd: 0.9579 0.1916 :INFO : Dynamic rescale 0.578D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9513 Expected 0.0125 Next 0.0136 All 0.9471 :INFO : Bounds 0.143D+00 0.200D+00 0.734D+01 0.143D+00 :DIRM : MEMORY 8/8 RESCALE 5.778 RED 0.951 PRED 0.012 NEXT 0.014 :INFO : DMIXM and Projections 0.143D+00 0.136D-01 :DIRP : |BROYD|= 0.322D-02 |PRATT|= 0.229D-01 ANGLE= 88.0 DEGREES :DIRB : |BROYD|= 0.608D-02 |PRATT|= 0.145D+00 ANGLE= 56.1 DEGREES MSEC1 MIXING SCHEME WITH 0.143 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1332306 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5654282 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3013413 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.899798 ------- CmN.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67595E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.69213E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9635251E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9635251E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6151961E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6151961E-04 :DEN : DENSITY INTEGRALS = -23065.706535 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82604 -2.82604 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.05323 -2.82604 -1.22719 v5,v5c,v5x -4.05323 -2.82604 -1.22719 :VZERY:v0,v0c,v0x -0.80859 0.00000 -0.80859 v5,v5c,v5x -0.80859 0.00000 -0.80859 :VZERX:v0,v0c,v0x -0.80859 0.00000 -0.80859 v5,v5c,v5x -0.80859 0.00000 -0.80859 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9270 E(BOTTOM)= -2.967 E(TOP)= -2.887 LOCAL ORBITAL :E1_0001: E( 1)= -0.7740 E(BOTTOM)= -0.992 E(TOP)= -0.556 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6825 E(BOTTOM)= 0.600 E(TOP)= 0.765 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.318 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9247248 -0.7118207 -0.7118207 -0.7118207 -0.3509648 :EIG00006: 0.5007944 0.5007944 0.5007944 0.6419236 0.7171166 :EIG00011: 0.7171166 0.7171166 0.8075080 0.8232107 0.8232107 :EIG00016: 0.8232107 0.8598307 0.8598307 0.8598307 1.0543187 :EIG00021: 1.0543187 1.5287076 2.5596246 2.5596246 2.5596246 :EIG00026: 2.6635087 2.6635087 2.6635087 2.8666666 2.8666666 :EIG00031: 2.8666666 2.9356676 3.0051983 3.0051983 3.7912510 :EIG00036: 3.7912510 3.8038260 3.8038260 3.8038260 4.1462216 :EIG00041: 4.2997588 4.2997588 4.2997588 4.3324886 4.3324886 :EIG00046: 4.3324886 4.5504329 4.5504329 4.5504329 4.7218402 :EIG00051: 4.7218402 4.7218402 4.7402928 4.7402928 4.9146216 :EIG00056: 4.9300055 4.9300055 4.9300055 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42500000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9247248 -2.9247248 -1.3965677 -1.3965677 -0.5131796 -0.5131796 -0.5131796 -0.5131796 -0.3509648 -0.3509648 0.4957938 0.4957938 0.4957938 0.4957938 0.5001257 0.5001257 0.6160612 0.6160612 0.7108569 0.7108569 0.7108569 0.7108569 0.7272909 0.7272909 0.8075080 0.8075080 0.8273875 0.8273875 0.8273875 0.8273875 0.8471962 0.8471962 0.8471962 0.8471962 0.8508768 0.8508768 0.8777095 0.8777095 1.0569844 1.0569844 1.0569844 1.0569844 1.5294463 1.5294463 2.4461017 2.4461017 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.430151 0.530946 1.00000000 :BAN00015: 15 0.435903 0.592826 1.00000000 :BAN00016: 16 0.435903 0.592826 1.00000000 :BAN00017: 17 0.611439 0.629646 1.00000000 :BAN00018: 18 0.611439 0.629646 1.00000000 :BAN00019: 19 0.630171 0.710857 1.00000000 :BAN00020: 20 0.630171 0.710857 1.00000000 :BAN00021: 21 0.636488 0.710857 1.00000000 :BAN00022: 22 0.636488 0.710857 1.00000000 :BAN00023: 23 0.707661 0.727291 0.50000000 :BAN00024: 24 0.707661 0.727291 0.50000000 :BAN00025: 25 0.727848 0.807508 0.00000000 :BAN00026: 26 0.727848 0.807508 0.00000000 :BAN00027: 27 0.732511 0.827387 0.00000000 :BAN00028: 28 0.732511 0.827387 0.00000000 :BAN00029: 29 0.751829 0.827387 0.00000000 Energy to separate low and high energystates: 0.23553 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.21793 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.59364 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.660585 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2660 6.1074 0.9498 7.2849 0.0000 0.0000 0.0000 0.6044 0.3743 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0404 -2.8611 5.7872 -0.8477 0.0920 -0.2939 0.0376 -0.2753 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: 0.2255 0.4389 0.3202 0.4704 0.8578 0.4589 7.2473 0.6722 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.235942 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4672 2.7497 0.0155 0.0029 0.0000 0.0000 0.0000 0.0110 0.0073 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4383 -0.2846 0.0402 -0.5844 0.0047 -0.6820 0.0010 -0.7925 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0290 0.4926 2.7095 0.4574 0.0108 0.6106 0.0019 0.6145 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.741095940 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.182349361 Ry :2S 001: 2S -1793.666522461 Ry :2PP001: 2P* -1731.316514148 Ry :2P 001: 2P -1382.571376170 Ry :3S 001: 3S -458.200270716 Ry :3PP001: 3P* -429.962444857 Ry :3P 001: 3P -348.697493263 Ry :3DD001: 3D* -304.954473307 Ry :3D 001: 3D -288.897721362 Ry :4S 001: 4S -118.930556137 Ry :4PP001: 4P* -106.070682085 Ry :4P 001: 4P -84.425548692 Ry :4DD001: 4D* -64.257385912 Ry :4D 001: 4D -60.341464737 Ry :5S 001: 5S -26.173020171 Ry :5PP001: 5P* -21.023420325 Ry :5P 001: 5P -15.624709160 Ry :4FF001: 4F* -33.784528463 Ry :4F 001: 4F -32.727234423 Ry :5DD001: 5D* -8.130475300 Ry :5D 001: 5D -7.325494848 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.919309590 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5545.956967 0.000000 10497186.291344 10502732.248312 :RTO002: 2 9.187680 0.000000 199.718746 208.906426 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.1030376 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.6604923 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2359415 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99947 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1332306 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5654282 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3013413 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0946762 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0551972 :DIS : CHARGE DISTANCE ( 0.0946762 for atom 1 spin 1) 0.0749367 :BIG check (qbig,qrms,qtot) 0.316D-01 0.548D-01 0.749D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.10449 DISTAN 0.0036629 :CHARG: CLM CHARGE TOTAL 16.89335 DISTAN 0.0222391 :REDuction and DMIX in Broyd: 0.9608 0.1922 :INFO : Dynamic rescale 0.592D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.9766 Expected 0.0136 Next 0.0077 All 0.9795 :INFO : Bounds 0.146D+00 0.200D+00 0.129D+02 0.146D+00 :DIRM : MEMORY 8/8 RESCALE 5.920 RED 0.977 PRED 0.014 NEXT 0.008 :INFO : DMIXM and Projections 0.146D+00 0.773D-02 :DIRP : |BROYD|= 0.579D-02 |PRATT|= 0.233D-01 ANGLE= 93.1 DEGREES :DIRB : |BROYD|= 0.137D-01 |PRATT|= 0.146D+00 ANGLE= 60.8 DEGREES MSEC1 MIXING SCHEME WITH 0.146 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1329535 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5657403 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3013061 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.896790 ------- CmN.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67584E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.69194E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9627071E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9627071E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6168008E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6168008E-04 :DEN : DENSITY INTEGRALS = -23065.791055 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82586 -2.82586 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.05302 -2.82586 -1.22716 v5,v5c,v5x -4.05302 -2.82586 -1.22716 :VZERY:v0,v0c,v0x -0.80857 0.00000 -0.80857 v5,v5c,v5x -0.80857 0.00000 -0.80857 :VZERX:v0,v0c,v0x -0.80857 0.00000 -0.80857 v5,v5c,v5x -0.80857 0.00000 -0.80857 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9260 E(BOTTOM)= -2.966 E(TOP)= -2.886 LOCAL ORBITAL :E1_0001: E( 1)= -0.7730 E(BOTTOM)= -0.992 E(TOP)= -0.554 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6825 E(BOTTOM)= 0.600 E(TOP)= 0.765 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.318 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9241357 -0.7113935 -0.7113935 -0.7113935 -0.3510626 :EIG00006: 0.5009293 0.5009293 0.5009293 0.6424817 0.7177947 :EIG00011: 0.7177947 0.7177947 0.8075073 0.8236548 0.8236548 :EIG00016: 0.8236548 0.8599402 0.8599402 0.8599402 1.0544781 :EIG00021: 1.0544781 1.5288385 2.5596874 2.5596874 2.5596874 :EIG00026: 2.6636365 2.6636365 2.6636365 2.8667812 2.8667812 :EIG00031: 2.8667812 2.9356930 3.0052862 3.0052862 3.7913335 :EIG00036: 3.7913335 3.8038995 3.8038995 3.8038995 4.1463030 :EIG00041: 4.2997733 4.2997733 4.2997733 4.3325681 4.3325681 :EIG00046: 4.3325681 4.5505211 4.5505211 4.5505211 4.7218234 :EIG00051: 4.7218234 4.7218234 4.7402687 4.7402687 4.9145221 :EIG00056: 4.9299721 4.9299721 4.9299721 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42500000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9241357 -2.9241357 -1.3960226 -1.3960226 -0.5127878 -0.5127878 -0.5127878 -0.5127878 -0.3510626 -0.3510626 0.4959842 0.4959842 0.4959842 0.4959842 0.5002011 0.5002011 0.6166589 0.6166589 0.7114585 0.7114585 0.7114585 0.7114585 0.7279304 0.7279304 0.8075073 0.8075073 0.8278584 0.8278584 0.8278584 0.8278584 0.8473119 0.8473119 0.8473119 0.8473119 0.8513683 0.8513683 0.8778126 0.8778126 1.0571412 1.0571412 1.0571412 1.0571412 1.5295783 1.5295783 2.4462072 2.4462072 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.430097 0.531177 1.00000000 :BAN00015: 15 0.435844 0.592872 1.00000000 :BAN00016: 16 0.435844 0.592872 1.00000000 :BAN00017: 17 0.611840 0.630083 1.00000000 :BAN00018: 18 0.611840 0.630083 1.00000000 :BAN00019: 19 0.630828 0.711459 1.00000000 :BAN00020: 20 0.630828 0.711459 1.00000000 :BAN00021: 21 0.637121 0.711459 1.00000000 :BAN00022: 22 0.637121 0.711459 1.00000000 :BAN00023: 23 0.708219 0.727930 0.50000000 :BAN00024: 24 0.708219 0.727930 0.50000000 :BAN00025: 25 0.728462 0.807507 0.00000000 :BAN00026: 26 0.728462 0.807507 0.00000000 :BAN00027: 27 0.733144 0.827858 0.00000000 :BAN00028: 28 0.733144 0.827858 0.00000000 :BAN00029: 29 0.752471 0.827858 0.00000000 Energy to separate low and high energystates: 0.23550 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.21852 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.59401 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.654302 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2660 6.1079 0.9507 7.2772 0.0000 0.0000 0.0000 0.6044 0.3751 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0404 -2.8606 5.7869 -0.8473 0.0920 -0.2940 0.0376 -0.2754 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: 0.2255 0.4404 0.3210 0.4697 0.8587 0.4592 7.2396 0.6727 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.240236 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4673 2.7539 0.0155 0.0029 0.0000 0.0000 0.0000 0.0110 0.0073 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4383 -0.2847 0.0402 -0.5841 0.0047 -0.6815 0.0010 -0.7924 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0290 0.4915 2.7136 0.4574 0.0108 0.6106 0.0019 0.6148 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.727400385 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.181175043 Ry :2S 001: 2S -1793.665382885 Ry :2PP001: 2P* -1731.315366052 Ry :2P 001: 2P -1382.570236671 Ry :3S 001: 3S -458.199196900 Ry :3PP001: 3P* -429.961363300 Ry :3P 001: 3P -348.696429444 Ry :3DD001: 3D* -304.953391123 Ry :3D 001: 3D -288.896643950 Ry :4S 001: 4S -118.929608369 Ry :4PP001: 4P* -106.069732077 Ry :4P 001: 4P -84.424614864 Ry :4DD001: 4D* -64.256448031 Ry :4D 001: 4D -60.340530954 Ry :5S 001: 5S -26.172122124 Ry :5PP001: 5P* -21.022524537 Ry :5P 001: 5P -15.623824476 Ry :4FF001: 4F* -33.783584912 Ry :4F 001: 4F -32.726293249 Ry :5DD001: 5D* -8.129611500 Ry :5D 001: 5D -7.324639260 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.919321709 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5545.864708 0.000000 10497186.079270 10502731.943978 :RTO002: 2 9.188317 0.000000 199.718511 208.906828 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.1050202 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.6542084 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2402355 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99946 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1329535 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5657403 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3013061 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0870328 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0515314 :DIS : CHARGE DISTANCE ( 0.0870328 for atom 1 spin 1) 0.0692821 :BIG check (qbig,qrms,qtot) 0.290D-01 0.506D-01 0.693D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.10642 DISTAN 0.0034509 :CHARG: CLM CHARGE TOTAL 16.89337 DISTAN 0.0205540 :REDuction and DMIX in Broyd: 0.9706 0.1941 :INFO : Dynamic rescale 0.592D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.9332 Expected 0.0077 Next 0.0264 All 0.9247 :INFO : Bounds 0.158D+00 0.200D+00 0.378D+01 0.158D+00 :DIRM : MEMORY 8/8 RESCALE 5.923 RED 0.933 PRED 0.008 NEXT 0.026 :INFO : DMIXM and Projections 0.158D+00 0.264D-01 :DIRP : |BROYD|= 0.168D-01 |PRATT|= 0.238D-01 ANGLE= 82.1 DEGREES :DIRB : |BROYD|= 0.286D-01 |PRATT|= 0.146D+00 ANGLE= 59.0 DEGREES MSEC1 MIXING SCHEME WITH 0.158 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1324623 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5672088 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3003289 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.891006 ------- CmN.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67571E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.69106E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9583626E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9583626E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6262671E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6262671E-04 :DEN : DENSITY INTEGRALS = -23065.936403 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82646 -2.82646 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.05337 -2.82646 -1.22691 v5,v5c,v5x -4.05337 -2.82646 -1.22691 :VZERY:v0,v0c,v0x -0.80860 0.00000 -0.80860 v5,v5c,v5x -0.80860 0.00000 -0.80860 :VZERX:v0,v0c,v0x -0.80860 0.00000 -0.80860 v5,v5c,v5x -0.80860 0.00000 -0.80860 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9250 E(BOTTOM)= -2.965 E(TOP)= -2.885 LOCAL ORBITAL :E1_0001: E( 1)= -0.7730 E(BOTTOM)= -0.992 E(TOP)= -0.554 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6825 E(BOTTOM)= 0.600 E(TOP)= 0.765 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.318 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9228312 -0.7104021 -0.7104021 -0.7104021 -0.3517632 :EIG00006: 0.5008764 0.5008764 0.5008764 0.6437320 0.7192423 :EIG00011: 0.7192423 0.7192423 0.8073870 0.8243343 0.8243343 :EIG00016: 0.8243343 0.8602666 0.8602666 0.8602666 1.0548519 :EIG00021: 1.0548519 1.5292267 2.5597139 2.5597139 2.5597139 :EIG00026: 2.6639047 2.6639047 2.6639047 2.8669599 2.8669599 :EIG00031: 2.8669599 2.9357707 3.0055612 3.0055612 3.7912548 :EIG00036: 3.7912548 3.8040231 3.8040231 3.8040231 4.1463588 :EIG00041: 4.2997090 4.2997090 4.2997090 4.3327985 4.3327985 :EIG00046: 4.3327985 4.5508253 4.5508253 4.5508253 4.7218400 :EIG00051: 4.7218400 4.7218400 4.7403201 4.7403201 4.9142597 :EIG00056: 4.9299050 4.9299050 4.9299050 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9228312 -2.9228312 -1.3949221 -1.3949221 -0.5118501 -0.5118501 -0.5118501 -0.5118501 -0.3517632 -0.3517632 0.4960872 0.4960872 0.4960872 0.4960872 0.4999802 0.4999802 0.6179771 0.6179771 0.7126712 0.7126712 0.7126712 0.7126712 0.7293120 0.7293120 0.8073870 0.8073870 0.8286320 0.8286320 0.8286320 0.8286320 0.8476519 0.8476519 0.8476519 0.8476519 0.8521940 0.8521940 0.8781238 0.8781238 1.0575099 1.0575099 1.0575099 1.0575099 1.5299686 1.5299686 2.4466408 2.4466408 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.429612 0.531393 1.00000000 :BAN00015: 15 0.435338 0.592572 1.00000000 :BAN00016: 16 0.435338 0.592572 1.00000000 :BAN00017: 17 0.612747 0.631355 1.00000000 :BAN00018: 18 0.612747 0.631355 1.00000000 :BAN00019: 19 0.632214 0.712671 1.00000000 :BAN00020: 20 0.632214 0.712671 1.00000000 :BAN00021: 21 0.638460 0.712671 1.00000000 :BAN00022: 22 0.638460 0.712671 1.00000000 :BAN00023: 23 0.709353 0.729312 0.50000000 :BAN00024: 24 0.709353 0.729312 0.50000000 :BAN00025: 25 0.729747 0.807387 0.00000000 :BAN00026: 26 0.729747 0.807387 0.00000000 :BAN00027: 27 0.734482 0.828632 0.00000000 :BAN00028: 28 0.734482 0.828632 0.00000000 :BAN00029: 29 0.753834 0.828632 0.00000000 Energy to separate low and high energystates: 0.23522 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.21976 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.59466 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.636526 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2658 6.1090 0.9519 7.2571 0.0000 0.0000 0.0000 0.6040 0.3768 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0403 -2.8594 5.7865 -0.8464 0.0919 -0.2948 0.0376 -0.2761 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: 0.2255 0.4323 0.3225 0.4690 0.8600 0.4609 7.2195 0.6743 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.253904 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4678 2.7670 0.0156 0.0029 0.0000 0.0000 0.0000 0.0110 0.0074 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4388 -0.2855 0.0404 -0.5833 0.0047 -0.6809 0.0010 -0.7909 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0290 0.4894 2.7266 0.4580 0.0109 0.6108 0.0019 0.6160 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.701778323 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.179519112 Ry :2S 001: 2S -1793.663698569 Ry :2PP001: 2P* -1731.313687387 Ry :2P 001: 2P -1382.568550964 Ry :3S 001: 3S -458.197476216 Ry :3PP001: 3P* -429.959643657 Ry :3P 001: 3P -348.694709682 Ry :3DD001: 3D* -304.951672417 Ry :3D 001: 3D -288.894924263 Ry :4S 001: 4S -118.927909209 Ry :4PP001: 4P* -106.068032482 Ry :4P 001: 4P -84.422913329 Ry :4DD001: 4D* -64.254745520 Ry :4D 001: 4D -60.338827308 Ry :5S 001: 5S -26.170360892 Ry :5PP001: 5P* -21.020763099 Ry :5P 001: 5P -15.622065573 Ry :4FF001: 4F* -33.781875895 Ry :4F 001: 4F -32.724584052 Ry :5DD001: 5D* -8.127876370 Ry :5D 001: 5D -7.322913735 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.920582460 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5544.826564 0.000000 10497186.156381 10502730.982944 :RTO002: 2 9.192962 0.000000 199.718606 208.911568 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.1091418 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.6364331 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2539040 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99948 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1324623 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5672088 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3003289 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0681599 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0391846 :DIS : CHARGE DISTANCE ( 0.0681599 for atom 1 spin 1) 0.0536722 :BIG check (qbig,qrms,qtot) 0.227D-01 0.393D-01 0.537D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.11098 DISTAN 0.0026537 :CHARG: CLM CHARGE TOTAL 16.89337 DISTAN 0.0160455 :REDuction and DMIX in Broyd: 0.9982 0.1996 :INFO : Dynamic rescale 0.596D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.7748 Expected 0.0264 Next 0.0806 All 0.7803 :INFO : Bounds 0.200D+00 0.200D+00 0.124D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.962 RED 0.775 PRED 0.026 NEXT 0.081 :INFO : DMIXM and Projections 0.200D+00 0.806D-01 :DIRP : |BROYD|= 0.155D-01 |PRATT|= 0.233D-01 ANGLE= 97.5 DEGREES :DIRB : |BROYD|= 0.421D-01 |PRATT|= 0.144D+00 ANGLE= 48.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1312436 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5693089 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2994476 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.879583 ------- CmN.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67530E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.69001E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9546917E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9546917E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6327486E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6327486E-04 :DEN : DENSITY INTEGRALS = -23066.251109 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82593 -2.82593 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.05268 -2.82593 -1.22675 v5,v5c,v5x -4.05268 -2.82593 -1.22675 :VZERY:v0,v0c,v0x -0.80852 0.00000 -0.80852 v5,v5c,v5x -0.80852 0.00000 -0.80852 :VZERX:v0,v0c,v0x -0.80852 0.00000 -0.80852 v5,v5c,v5x -0.80852 0.00000 -0.80852 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9220 E(BOTTOM)= -2.962 E(TOP)= -2.882 LOCAL ORBITAL :E1_0001: E( 1)= -0.7710 E(BOTTOM)= -0.990 E(TOP)= -0.552 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6850 E(BOTTOM)= 0.600 E(TOP)= 0.770 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.320 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9204440 -0.7086813 -0.7086813 -0.7086813 -0.3526013 :EIG00006: 0.5011024 0.5011024 0.5011024 0.6460726 0.7220290 :EIG00011: 0.7220290 0.7220290 0.8072135 0.8259329 0.8259329 :EIG00016: 0.8259329 0.8607003 0.8607003 0.8607003 1.0554383 :EIG00021: 1.0554383 1.5295525 2.5593989 2.5593989 2.5593989 :EIG00026: 2.6643574 2.6643574 2.6643574 2.8672673 2.8672673 :EIG00031: 2.8672673 2.9358137 3.0059011 3.0059011 3.7913428 :EIG00036: 3.7913428 3.8036460 3.8036460 3.8036460 4.1465138 :EIG00041: 4.2996384 4.2996384 4.2996384 4.3330633 4.3330633 :EIG00046: 4.3330633 4.5511727 4.5511727 4.5511727 4.7217393 :EIG00051: 4.7217393 4.7217393 4.7402268 4.7402268 4.9137577 :EIG00056: 4.9297154 4.9297154 4.9297154 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9204440 -2.9204440 -1.3928493 -1.3928493 -0.5102547 -0.5102547 -0.5102547 -0.5102547 -0.3526013 -0.3526013 0.4965731 0.4965731 0.4965731 0.4965731 0.4999274 0.4999274 0.6204706 0.6204706 0.7150773 0.7150773 0.7150773 0.7150773 0.7319489 0.7319489 0.8072135 0.8072135 0.8303767 0.8303767 0.8303767 0.8303767 0.8481105 0.8481105 0.8481105 0.8481105 0.8540270 0.8540270 0.8785311 0.8785311 1.0580864 1.0580864 1.0580864 1.0580864 1.5302999 1.5302999 2.4470532 2.4470532 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.429036 0.532064 1.00000000 :BAN00015: 15 0.434734 0.592381 1.00000000 :BAN00016: 16 0.434734 0.592381 1.00000000 :BAN00017: 17 0.614142 0.633772 1.00000000 :BAN00018: 18 0.614142 0.633772 1.00000000 :BAN00019: 19 0.634890 0.715077 1.00000000 :BAN00020: 20 0.634890 0.715077 1.00000000 :BAN00021: 21 0.641068 0.715077 1.00000000 :BAN00022: 22 0.641068 0.715077 1.00000000 :BAN00023: 23 0.711595 0.731949 0.50000000 :BAN00024: 24 0.711595 0.731949 0.50000000 :BAN00025: 25 0.732219 0.807213 0.00000000 :BAN00026: 26 0.732219 0.807213 0.00000000 :BAN00027: 27 0.737059 0.830377 0.00000000 :BAN00028: 28 0.737059 0.830377 0.00000000 :BAN00029: 29 0.756462 0.830377 0.00000000 Energy to separate low and high energystates: 0.23487 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.22213 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.59493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.625400 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2655 6.1090 0.9508 7.2473 0.0000 0.0000 0.0000 0.6029 0.3768 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0403 -2.8572 5.7856 -0.8448 0.0918 -0.2956 0.0375 -0.2770 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: 0.2252 0.4245 0.3234 0.4688 0.8589 0.4619 7.2097 0.6768 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.262995 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4683 2.7755 0.0156 0.0029 0.0000 0.0000 0.0000 0.0110 0.0075 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4394 -0.2864 0.0406 -0.5820 0.0047 -0.6794 0.0010 -0.7892 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0289 0.4893 2.7349 0.4584 0.0109 0.6128 0.0019 0.6180 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.644686099 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.176106338 Ry :2S 001: 2S -1793.660187408 Ry :2PP001: 2P* -1731.310201578 Ry :2P 001: 2P -1382.565037576 Ry :3S 001: 3S -458.193787623 Ry :3PP001: 3P* -429.955967369 Ry :3P 001: 3P -348.691011601 Ry :3DD001: 3D* -304.948000162 Ry :3D 001: 3D -288.891243481 Ry :4S 001: 4S -118.924130222 Ry :4PP001: 4P* -106.064255540 Ry :4P 001: 4P -84.419119576 Ry :4DD001: 4D* -64.250955455 Ry :4D 001: 4D -60.335032352 Ry :5S 001: 5S -26.166550975 Ry :5PP001: 5P* -21.016971733 Ry :5P 001: 5P -15.618347890 Ry :4FF001: 4F* -33.778079056 Ry :4F 001: 4F -32.720785323 Ry :5DD001: 5D* -8.124272549 Ry :5D 001: 5D -7.319352892 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.922035806 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5543.453431 0.000000 10497186.283943 10502729.737374 :RTO002: 2 9.197748 0.000000 199.718729 208.916478 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.1111790 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.6253064 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2629951 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99948 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1312436 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5693089 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2994476 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0530033 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0307929 :DIS : CHARGE DISTANCE ( 0.0530033 for atom 1 spin 1) 0.0418981 :BIG check (qbig,qrms,qtot) 0.177D-01 0.306D-01 0.419D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.11512 DISTAN 0.0022388 :CHARG: CLM CHARGE TOTAL 16.89340 DISTAN 0.0125757 :REDuction and DMIX in Broyd: 1.0196 0.2000 :INFO : Dynamic rescale 0.597D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 0.8143 Expected 0.0806 Next 0.1083 All 0.7854 :INFO : Bounds 0.255D+00 0.200D+00 0.924D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.967 RED 0.814 PRED 0.081 NEXT 0.108 :INFO : DMIXM and Projections 0.200D+00 0.108D+00 :DIRP : |BROYD|= 0.913D-02 |PRATT|= 0.196D-01 ANGLE= 93.5 DEGREES :DIRB : |BROYD|= 0.343D-01 |PRATT|= 0.113D+00 ANGLE= 147.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1334509 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5661115 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3004376 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.851693 ------- CmN.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67578E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.69099E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9559524E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9559524E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6299296E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6299296E-04 :DEN : DENSITY INTEGRALS = -23065.897705 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82725 -2.82725 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.05403 -2.82725 -1.22679 v5,v5c,v5x -4.05403 -2.82725 -1.22679 :VZERY:v0,v0c,v0x -0.80867 0.00000 -0.80867 v5,v5c,v5x -0.80867 0.00000 -0.80867 :VZERX:v0,v0c,v0x -0.80867 0.00000 -0.80867 v5,v5c,v5x -0.80867 0.00000 -0.80867 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9250 E(BOTTOM)= -2.965 E(TOP)= -2.885 LOCAL ORBITAL :E1_0001: E( 1)= -0.7730 E(BOTTOM)= -0.992 E(TOP)= -0.554 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6825 E(BOTTOM)= 0.600 E(TOP)= 0.765 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.318 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9227477 -0.7103142 -0.7103142 -0.7103142 -0.3517689 :EIG00006: 0.5008942 0.5008942 0.5008942 0.6437840 0.7192894 :EIG00011: 0.7192894 0.7192894 0.8074376 0.8243540 0.8243540 :EIG00016: 0.8243540 0.8603536 0.8603536 0.8603536 1.0549310 :EIG00021: 1.0549310 1.5292663 2.5597640 2.5597640 2.5597640 :EIG00026: 2.6639609 2.6639609 2.6639609 2.8670338 2.8670338 :EIG00031: 2.8670338 2.9358261 3.0056414 3.0056414 3.7912674 :EIG00036: 3.7912674 3.8040810 3.8040810 3.8040810 4.1464280 :EIG00041: 4.2997420 4.2997420 4.2997420 4.3329068 4.3329068 :EIG00046: 4.3329068 4.5509248 4.5509248 4.5509248 4.7219010 :EIG00051: 4.7219010 4.7219010 4.7403900 4.7403900 4.9142782 :EIG00056: 4.9299472 4.9299472 4.9299472 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9227477 -2.9227477 -1.3948342 -1.3948342 -0.5117625 -0.5117625 -0.5117625 -0.5117625 -0.3517689 -0.3517689 0.4961089 0.4961089 0.4961089 0.4961089 0.4999931 0.4999931 0.6180257 0.6180257 0.7127102 0.7127102 0.7127102 0.7127102 0.7293619 0.7293619 0.8074376 0.8074376 0.8286559 0.8286559 0.8286559 0.8286559 0.8477394 0.8477394 0.8477394 0.8477394 0.8522207 0.8522207 0.8782100 0.8782100 1.0575890 1.0575890 1.0575890 1.0575890 1.5300082 1.5300082 2.4467244 2.4467244 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.429627 0.531417 1.00000000 :BAN00015: 15 0.435351 0.592581 1.00000000 :BAN00016: 16 0.435351 0.592581 1.00000000 :BAN00017: 17 0.612807 0.631404 1.00000000 :BAN00018: 18 0.612807 0.631404 1.00000000 :BAN00019: 19 0.632262 0.712710 1.00000000 :BAN00020: 20 0.632262 0.712710 1.00000000 :BAN00021: 21 0.638507 0.712710 1.00000000 :BAN00022: 22 0.638507 0.712710 1.00000000 :BAN00023: 23 0.709394 0.729362 0.50000000 :BAN00024: 24 0.709394 0.729362 0.50000000 :BAN00025: 25 0.729799 0.807438 0.00000000 :BAN00026: 26 0.729799 0.807438 0.00000000 :BAN00027: 27 0.734535 0.828656 0.00000000 :BAN00028: 28 0.734535 0.828656 0.00000000 :BAN00029: 29 0.753883 0.828656 0.00000000 Energy to separate low and high energystates: 0.23525 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.21981 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.59461 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.637771 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2658 6.1088 0.9511 7.2593 0.0000 0.0000 0.0000 0.6038 0.3762 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0403 -2.8593 5.7864 -0.8463 0.0919 -0.2948 0.0376 -0.2762 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: 0.2254 0.4295 0.3224 0.4692 0.8592 0.4613 7.2217 0.6743 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.253326 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4678 2.7664 0.0156 0.0029 0.0000 0.0000 0.0000 0.0110 0.0074 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4388 -0.2855 0.0404 -0.5832 0.0047 -0.6808 0.0010 -0.7908 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0290 0.4903 2.7260 0.4582 0.0108 0.6110 0.0019 0.6163 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.698406581 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.180345465 Ry :2S 001: 2S -1793.664567660 Ry :2PP001: 2P* -1731.314547791 Ry :2P 001: 2P -1382.569418595 Ry :3S 001: 3S -458.198284117 Ry :3PP001: 3P* -429.960460891 Ry :3P 001: 3P -348.695498557 Ry :3DD001: 3D* -304.952494882 Ry :3D 001: 3D -288.895739760 Ry :4S 001: 4S -118.928415879 Ry :4PP001: 4P* -106.068543389 Ry :4P 001: 4P -84.423363653 Ry :4DD001: 4D* -64.255207850 Ry :4D 001: 4D -60.339273294 Ry :5S 001: 5S -26.170530883 Ry :5PP001: 5P* -21.020917457 Ry :5P 001: 5P -15.622163564 Ry :4FF001: 4F* -33.782359242 Ry :4F 001: 4F -32.725059044 Ry :5DD001: 5D* -8.127933741 Ry :5D 001: 5D -7.322956396 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.920605840 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5544.740917 0.000000 10497186.735068 10502731.475985 :RTO002: 2 9.193078 0.000000 199.718861 208.911939 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.1084755 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.6376776 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2533255 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99948 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1334509 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5661115 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3004376 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0694292 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0397728 :DIS : CHARGE DISTANCE ( 0.0694292 for atom 1 spin 1) 0.0546010 :BIG check (qbig,qrms,qtot) 0.231D-01 0.400D-01 0.546D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.11452 DISTAN 0.0027668 :CHARG: CLM CHARGE TOTAL 16.89334 DISTAN 0.0164255 :REDuction and DMIX in Broyd: 0.9965 0.1993 :INFO : Dynamic rescale 0.598D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 1.2715 Expected 0.1083 Next 0.0637 All 1.3040 :INFO : Bounds 0.153D+00 0.200D+00 0.157D+01 0.153D+00 :DIRM : MEMORY 8/8 RESCALE 5.984 RED 1.271 PRED 0.108 NEXT 0.064 :INFO : DMIXM and Projections 0.153D+00 0.637D-01 :DIRP : |BROYD|= 0.397D-01 |PRATT|= 0.187D-01 ANGLE= 75.0 DEGREES :DIRB : |BROYD|= 0.819D-01 |PRATT|= 0.113D+00 ANGLE= 45.0 DEGREES MSEC1 MIXING SCHEME WITH 0.153 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1271591 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5748020 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2980389 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.877318 ------- CmN.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67473E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.68894E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9563082E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9563082E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6331583E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6331583E-04 :DEN : DENSITY INTEGRALS = -23066.628374 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82368 -2.82368 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.05052 -2.82368 -1.22684 v5,v5c,v5x -4.05052 -2.82368 -1.22684 :VZERY:v0,v0c,v0x -0.80827 0.00000 -0.80827 v5,v5c,v5x -0.80827 0.00000 -0.80827 :VZERX:v0,v0c,v0x -0.80827 0.00000 -0.80827 v5,v5c,v5x -0.80827 0.00000 -0.80827 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9205 E(BOTTOM)= -2.961 E(TOP)= -2.880 LOCAL ORBITAL :E1_0001: E( 1)= -0.7690 E(BOTTOM)= -0.988 E(TOP)= -0.550 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6875 E(BOTTOM)= 0.605 E(TOP)= 0.770 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.320 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9184982 -0.7073130 -0.7073130 -0.7073130 -0.3534991 :EIG00006: 0.5011298 0.5011298 0.5011298 0.6479983 0.7243524 :EIG00011: 0.7243524 0.7243524 0.8068952 0.8272175 0.8272175 :EIG00016: 0.8272175 0.8608993 0.8608993 0.8608993 1.0557834 :EIG00021: 1.0557834 1.5297220 2.5589037 2.5589037 2.5589037 :EIG00026: 2.6646116 2.6646116 2.6646116 2.8673173 2.8673173 :EIG00031: 2.8673173 2.9357237 3.0060311 3.0060311 3.7912936 :EIG00036: 3.7912936 3.8030527 3.8030527 3.8030527 4.1464623 :EIG00041: 4.2994433 4.2994433 4.2994433 4.3330479 4.3330479 :EIG00046: 4.3330479 4.5512748 4.5512748 4.5512748 4.7214852 :EIG00051: 4.7214852 4.7214852 4.7399897 4.7399897 4.9132137 :EIG00056: 4.9294237 4.9294237 4.9294237 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9184982 -2.9184982 -1.3911037 -1.3911037 -0.5090104 -0.5090104 -0.5090104 -0.5090104 -0.3534991 -0.3534991 0.4968275 0.4968275 0.4968275 0.4968275 0.4997106 0.4997106 0.6225338 0.6225338 0.7170647 0.7170647 0.7170647 0.7170647 0.7341378 0.7341378 0.8068952 0.8068952 0.8317922 0.8317922 0.8317922 0.8317922 0.8483313 0.8483313 0.8483313 0.8483313 0.8555139 0.8555139 0.8787070 0.8787070 1.0584226 1.0584226 1.0584226 1.0584226 1.5304743 1.5304743 2.4471339 2.4471339 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.428365 0.532477 1.00000000 :BAN00015: 15 0.434039 0.592048 1.00000000 :BAN00016: 16 0.434039 0.592048 1.00000000 :BAN00017: 17 0.614354 0.635805 1.00000000 :BAN00018: 18 0.614354 0.635805 1.00000000 :BAN00019: 19 0.637113 0.717065 1.00000000 :BAN00020: 20 0.637113 0.717065 1.00000000 :BAN00021: 21 0.643254 0.717065 1.00000000 :BAN00022: 22 0.643254 0.717065 1.00000000 :BAN00023: 23 0.713434 0.734138 0.50000000 :BAN00024: 24 0.713434 0.734138 0.50000000 :BAN00025: 25 0.734254 0.806895 0.00000000 :BAN00026: 26 0.734254 0.806895 0.00000000 :BAN00027: 27 0.739192 0.831792 0.00000000 :BAN00028: 28 0.739192 0.831792 0.00000000 :BAN00029: 29 0.758641 0.831792 0.00000000 Energy to separate low and high energystates: 0.23440 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.22407 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.59381 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.632920 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2650 6.1069 0.9451 7.2630 0.0000 0.0000 0.0000 0.6014 0.3726 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0402 -2.8554 5.7847 -0.8435 0.0917 -0.2965 0.0375 -0.2778 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: 0.2249 0.4211 0.3222 0.4710 0.8533 0.4613 7.2255 0.6785 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.259808 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4687 2.7719 0.0156 0.0029 0.0000 0.0000 0.0000 0.0110 0.0074 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4398 -0.2874 0.0408 -0.5810 0.0047 -0.6780 0.0010 -0.7888 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0288 0.4854 2.7312 0.4581 0.0109 0.6165 0.0019 0.6202 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.595300247 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.170491402 Ry :2S 001: 2S -1793.654437080 Ry :2PP001: 2P* -1731.304478197 Ry :2P 001: 2P -1382.559290164 Ry :3S 001: 3S -458.188230573 Ry :3PP001: 3P* -429.950376516 Ry :3P 001: 3P -348.685522585 Ry :3DD001: 3D* -304.942394213 Ry :3D 001: 3D -288.885661544 Ry :4S 001: 4S -118.919622282 Ry :4PP001: 4P* -106.059732222 Ry :4P 001: 4P -84.414787660 Ry :4DD001: 4D* -64.246582449 Ry :4D 001: 4D -60.330709706 Ry :5S 001: 5S -26.162976499 Ry :5PP001: 5P* -21.013443735 Ry :5P 001: 5P -15.614993529 Ry :4FF001: 4F* -33.773628402 Ry :4F 001: 4F -32.716361329 Ry :5DD001: 5D* -8.121087357 Ry :5D 001: 5D -7.316230585 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.923229085 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5541.325898 0.000000 10497184.501647 10502725.827544 :RTO002: 2 9.201727 0.000000 199.717501 208.919228 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.1068291 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.6328269 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2598075 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99946 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1271591 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5748020 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2980389 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0582658 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0322347 :DIS : CHARGE DISTANCE ( 0.0582658 for atom 1 spin 1) 0.0452503 :BIG check (qbig,qrms,qtot) 0.194D-01 0.333D-01 0.453D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.11116 DISTAN 0.0023171 :CHARG: CLM CHARGE TOTAL 16.89350 DISTAN 0.0134944 :REDuction and DMIX in Broyd: 1.0135 0.2000 :INFO : Dynamic rescale 0.598D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.8295 Expected 0.0637 Next 0.0788 All 0.8220 :INFO : Bounds 0.187D+00 0.200D+00 0.127D+01 0.187D+00 :DIRM : MEMORY 8/8 RESCALE 5.977 RED 0.830 PRED 0.064 NEXT 0.079 :INFO : DMIXM and Projections 0.187D+00 0.788D-01 :DIRP : |BROYD|= 0.680D-02 |PRATT|= 0.190D-01 ANGLE= 85.6 DEGREES :DIRB : |BROYD|= 0.115D-01 |PRATT|= 0.113D+00 ANGLE= 111.4 DEGREES MSEC1 MIXING SCHEME WITH 0.187 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1277344 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5741370 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2981285 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.824613 ------- CmN.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67478E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.68907E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9568402E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9568402E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6312214E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6312214E-04 :DEN : DENSITY INTEGRALS = -23066.555102 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82370 -2.82370 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.05050 -2.82370 -1.22681 v5,v5c,v5x -4.05050 -2.82370 -1.22681 :VZERY:v0,v0c,v0x -0.80828 0.00000 -0.80828 v5,v5c,v5x -0.80828 0.00000 -0.80828 :VZERX:v0,v0c,v0x -0.80828 0.00000 -0.80828 v5,v5c,v5x -0.80828 0.00000 -0.80828 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9210 E(BOTTOM)= -2.961 E(TOP)= -2.881 LOCAL ORBITAL :E1_0001: E( 1)= -0.7700 E(BOTTOM)= -0.990 E(TOP)= -0.550 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6875 E(BOTTOM)= 0.605 E(TOP)= 0.770 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.320 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9189599 -0.7076691 -0.7076691 -0.7076691 -0.3534701 :EIG00006: 0.5010023 0.5010023 0.5010023 0.6475781 0.7238469 :EIG00011: 0.7238469 0.7238469 0.8068503 0.8268639 0.8268639 :EIG00016: 0.8268639 0.8607765 0.8607765 0.8607765 1.0556214 :EIG00021: 1.0556214 1.5295802 2.5588081 2.5588081 2.5588081 :EIG00026: 2.6644697 2.6644697 2.6644697 2.8671966 2.8671966 :EIG00031: 2.8671966 2.9356517 3.0059179 3.0059179 3.7911792 :EIG00036: 3.7911792 3.8029556 3.8029556 3.8029556 4.1463509 :EIG00041: 4.2993819 4.2993819 4.2993819 4.3329438 4.3329438 :EIG00046: 4.3329438 4.5511574 4.5511574 4.5511574 4.7214548 :EIG00051: 4.7214548 4.7214548 4.7399608 4.7399608 4.9132421 :EIG00056: 4.9294000 4.9294000 4.9294000 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9189599 -2.9189599 -1.3915462 -1.3915462 -0.5093407 -0.5093407 -0.5093407 -0.5093407 -0.3534701 -0.3534701 0.4966635 0.4966635 0.4966635 0.4966635 0.4996225 0.4996225 0.6220867 0.6220867 0.7166106 0.7166106 0.7166106 0.7166106 0.7336585 0.7336585 0.8068503 0.8068503 0.8314195 0.8314195 0.8314195 0.8314195 0.8482038 0.8482038 0.8482038 0.8482038 0.8551291 0.8551291 0.8785891 0.8785891 1.0582625 1.0582625 1.0582625 1.0582625 1.5303317 1.5303317 2.4470249 2.4470249 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.428360 0.532287 1.00000000 :BAN00015: 15 0.434037 0.591978 1.00000000 :BAN00016: 16 0.434037 0.591978 1.00000000 :BAN00017: 17 0.614264 0.635327 1.00000000 :BAN00018: 18 0.614264 0.635327 1.00000000 :BAN00019: 19 0.636621 0.716611 1.00000000 :BAN00020: 20 0.636621 0.716611 1.00000000 :BAN00021: 21 0.642766 0.716611 1.00000000 :BAN00022: 22 0.642766 0.716611 1.00000000 :BAN00023: 23 0.713012 0.733659 0.50000000 :BAN00024: 24 0.713012 0.733659 0.50000000 :BAN00025: 25 0.733791 0.806850 0.00000000 :BAN00026: 26 0.733791 0.806850 0.00000000 :BAN00027: 27 0.738713 0.831420 0.00000000 :BAN00028: 28 0.738713 0.831420 0.00000000 :BAN00029: 29 0.758159 0.831420 0.00000000 Energy to separate low and high energystates: 0.23438 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.22363 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.59256 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.649645 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2650 6.1053 0.9414 7.2853 0.0000 0.0000 0.0000 0.6009 0.3695 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0402 -2.8558 5.7849 -0.8438 0.0917 -0.2965 0.0375 -0.2778 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: 0.2248 0.4276 0.3204 0.4692 0.8497 0.4600 7.2477 0.6777 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.248576 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4686 2.7609 0.0155 0.0029 0.0000 0.0000 0.0000 0.0110 0.0073 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4398 -0.2873 0.0408 -0.5812 0.0047 -0.6784 0.0010 -0.7888 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0288 0.4866 2.7201 0.4574 0.0108 0.6166 0.0019 0.6196 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.604555794 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.171745848 Ry :2S 001: 2S -1793.655645696 Ry :2PP001: 2P* -1731.305699723 Ry :2P 001: 2P -1382.560498099 Ry :3S 001: 3S -458.189296930 Ry :3PP001: 3P* -429.951459052 Ry :3P 001: 3P -348.686566685 Ry :3DD001: 3D* -304.943480264 Ry :3D 001: 3D -288.886737049 Ry :4S 001: 4S -118.920392762 Ry :4PP001: 4P* -106.060507767 Ry :4P 001: 4P -84.415518700 Ry :4DD001: 4D* -64.247324241 Ry :4D 001: 4D -60.331440035 Ry :5S 001: 5S -26.163600235 Ry :5PP001: 5P* -21.014067070 Ry :5P 001: 5P -15.615611234 Ry :4FF001: 4F* -33.774385245 Ry :4F 001: 4F -32.717111969 Ry :5DD001: 5D* -8.121696516 Ry :5D 001: 5D -7.316835976 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.923384310 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5541.481811 0.000000 10497184.946644 10502726.428455 :RTO002: 2 9.200921 0.000000 199.717971 208.918893 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.1013428 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.6495520 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2485760 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99947 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1277344 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5741370 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2981285 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0758496 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0418096 :DIS : CHARGE DISTANCE ( 0.0758496 for atom 1 spin 1) 0.0588296 :BIG check (qbig,qrms,qtot) 0.253D-01 0.433D-01 0.588D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.10916 DISTAN 0.0029058 :CHARG: CLM CHARGE TOTAL 16.89347 DISTAN 0.0175406 :REDuction and DMIX in Broyd: 0.9890 0.1978 :INFO : Dynamic rescale 0.598D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 1.2772 Expected 0.0788 Next 0.0451 All 1.2986 :INFO : Bounds 0.144D+00 0.200D+00 0.222D+01 0.144D+00 :DIRM : MEMORY 8/8 RESCALE 5.982 RED 1.277 PRED 0.079 NEXT 0.045 :INFO : DMIXM and Projections 0.144D+00 0.451D-01 :DIRP : |BROYD|= 0.125D-01 |PRATT|= 0.184D-01 ANGLE= 96.8 DEGREES :DIRB : |BROYD|= 0.521D-01 |PRATT|= 0.113D+00 ANGLE= 149.8 DEGREES MSEC1 MIXING SCHEME WITH 0.144 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1311915 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5688120 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2999964 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.827325 ------- CmN.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67566E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.69094E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9591176E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9591176E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6267116E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6267116E-04 :DEN : DENSITY INTEGRALS = -23066.071288 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82615 -2.82615 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.05312 -2.82615 -1.22697 v5,v5c,v5x -4.05312 -2.82615 -1.22697 :VZERY:v0,v0c,v0x -0.80855 0.00000 -0.80855 v5,v5c,v5x -0.80855 0.00000 -0.80855 :VZERX:v0,v0c,v0x -0.80855 0.00000 -0.80855 v5,v5c,v5x -0.80855 0.00000 -0.80855 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9240 E(BOTTOM)= -2.964 E(TOP)= -2.884 LOCAL ORBITAL :E1_0001: E( 1)= -0.7720 E(BOTTOM)= -0.990 E(TOP)= -0.554 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6825 E(BOTTOM)= 0.600 E(TOP)= 0.765 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.318 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9222850 -0.7099897 -0.7099897 -0.7099897 -0.3518283 :EIG00006: 0.5010176 0.5010176 0.5010176 0.6442526 0.7198778 :EIG00011: 0.7198778 0.7198778 0.8074207 0.8247647 0.8247647 :EIG00016: 0.8247647 0.8603957 0.8603957 0.8603957 1.0550321 :EIG00021: 1.0550321 1.5294275 2.5598219 2.5598219 2.5598219 :EIG00026: 2.6640720 2.6640720 2.6640720 2.8670806 2.8670806 :EIG00031: 2.8670806 2.9358570 3.0056881 3.0056881 3.7913940 :EIG00036: 3.7913940 3.8041418 3.8041418 3.8041418 4.1464554 :EIG00041: 4.2997853 4.2997853 4.2997853 4.3328897 4.3328897 :EIG00046: 4.3328897 4.5509458 4.5509458 4.5509458 4.7218743 :EIG00051: 4.7218743 4.7218743 4.7403505 4.7403505 4.9142425 :EIG00056: 4.9299392 4.9299392 4.9299392 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9222850 -2.9222850 -1.3944119 -1.3944119 -0.5114684 -0.5114684 -0.5114684 -0.5114684 -0.3518283 -0.3518283 0.4962784 0.4962784 0.4962784 0.4962784 0.5000683 0.5000683 0.6185355 0.6185355 0.7132387 0.7132387 0.7132387 0.7132387 0.7299113 0.7299113 0.8074207 0.8074207 0.8290862 0.8290862 0.8290862 0.8290862 0.8477865 0.8477865 0.8477865 0.8477865 0.8526658 0.8526658 0.8782474 0.8782474 1.0576877 1.0576877 1.0576877 1.0576877 1.5301703 1.5301703 2.4467657 2.4467657 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.429590 0.531618 1.00000000 :BAN00015: 15 0.435311 0.592634 1.00000000 :BAN00016: 16 0.435311 0.592634 1.00000000 :BAN00017: 17 0.613131 0.631923 1.00000000 :BAN00018: 18 0.613131 0.631923 1.00000000 :BAN00019: 19 0.632836 0.713239 1.00000000 :BAN00020: 20 0.632836 0.713239 1.00000000 :BAN00021: 21 0.639069 0.713239 1.00000000 :BAN00022: 22 0.639069 0.713239 1.00000000 :BAN00023: 23 0.709875 0.729911 0.50000000 :BAN00024: 24 0.709875 0.729911 0.50000000 :BAN00025: 25 0.730331 0.807421 0.00000000 :BAN00026: 26 0.730331 0.807421 0.00000000 :BAN00027: 27 0.735082 0.829086 0.00000000 :BAN00028: 28 0.735082 0.829086 0.00000000 :BAN00029: 29 0.754437 0.829086 0.00000000 Energy to separate low and high energystates: 0.23523 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.22030 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.59384 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.649195 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2656 6.1073 0.9480 7.2756 0.0000 0.0000 0.0000 0.6033 0.3735 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0403 -2.8589 5.7863 -0.8460 0.0919 -0.2948 0.0376 -0.2762 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: 0.2253 0.4351 0.3211 0.4689 0.8561 0.4598 7.2380 0.6745 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.245760 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4678 2.7589 0.0155 0.0029 0.0000 0.0000 0.0000 0.0110 0.0073 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4389 -0.2855 0.0404 -0.5830 0.0047 -0.6804 0.0010 -0.7908 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0289 0.4908 2.7185 0.4577 0.0108 0.6121 0.0019 0.6163 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.684120540 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.177018833 Ry :2S 001: 2S -1793.661244551 Ry :2PP001: 2P* -1731.311217910 Ry :2P 001: 2P -1382.566099029 Ry :3S 001: 3S -458.195289564 Ry :3PP001: 3P* -429.957425677 Ry :3P 001: 3P -348.692569807 Ry :3DD001: 3D* -304.949445389 Ry :3D 001: 3D -288.892718343 Ry :4S 001: 4S -118.926383654 Ry :4PP001: 4P* -106.066496330 Ry :4P 001: 4P -84.421491417 Ry :4DD001: 4D* -64.253299006 Ry :4D 001: 4D -60.337411161 Ry :5S 001: 5S -26.169361129 Ry :5PP001: 5P* -21.019780124 Ry :5P 001: 5P -15.621146646 Ry :4FF001: 4F* -33.780393459 Ry :4F 001: 4F -32.723117482 Ry :5DD001: 5D* -8.127008390 Ry :5D 001: 5D -7.322065023 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.920540842 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5544.692888 0.000000 10497184.982295 10502729.675183 :RTO002: 2 9.193147 0.000000 199.717970 208.911117 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.1046112 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.6491020 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2457595 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99947 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1311915 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5688120 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2999964 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0804809 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0457344 :DIS : CHARGE DISTANCE ( 0.0804809 for atom 1 spin 1) 0.0631076 :BIG check (qbig,qrms,qtot) 0.268D-01 0.463D-01 0.631D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.11218 DISTAN 0.0030962 :CHARG: CLM CHARGE TOTAL 16.89341 DISTAN 0.0188123 :REDuction and DMIX in Broyd: 0.9814 0.1963 :INFO : Dynamic rescale 0.598D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 1.0690 Expected 0.0451 Next 0.0167 All 1.0723 :INFO : Bounds 0.134D+00 0.200D+00 0.600D+01 0.134D+00 :DIRM : MEMORY 8/8 RESCALE 5.981 RED 1.069 PRED 0.045 NEXT 0.017 :INFO : DMIXM and Projections 0.134D+00 0.167D-01 :DIRP : |BROYD|= 0.207D-01 |PRATT|= 0.182D-01 ANGLE= 72.4 DEGREES :DIRB : |BROYD|= 0.448D-01 |PRATT|= 0.113D+00 ANGLE= 42.0 DEGREES MSEC1 MIXING SCHEME WITH 0.134 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1284795 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5728947 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2986257 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.869632 ------- CmN.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67482E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.68935E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9577166E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9577166E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6275741E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6275741E-04 :DEN : DENSITY INTEGRALS = -23066.336134 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82356 -2.82356 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.05055 -2.82356 -1.22699 v5,v5c,v5x -4.05055 -2.82356 -1.22699 :VZERY:v0,v0c,v0x -0.80832 0.00000 -0.80832 v5,v5c,v5x -0.80832 0.00000 -0.80832 :VZERX:v0,v0c,v0x -0.80832 0.00000 -0.80832 v5,v5c,v5x -0.80832 0.00000 -0.80832 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9220 E(BOTTOM)= -2.962 E(TOP)= -2.882 LOCAL ORBITAL :E1_0001: E( 1)= -0.7710 E(BOTTOM)= -0.990 E(TOP)= -0.552 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6850 E(BOTTOM)= 0.600 E(TOP)= 0.770 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.320 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9200957 -0.7085140 -0.7085140 -0.7085140 -0.3532521 :EIG00006: 0.5007667 0.5007667 0.5007667 0.6464812 0.7225125 :EIG00011: 0.7225125 0.7225125 0.8068009 0.8260033 0.8260033 :EIG00016: 0.8260033 0.8604883 0.8604883 0.8604883 1.0552437 :EIG00021: 1.0552437 1.5294363 2.5590247 2.5590247 2.5590247 :EIG00026: 2.6641438 2.6641438 2.6641438 2.8669531 2.8669531 :EIG00031: 2.8669531 2.9354829 3.0056454 3.0056454 3.7909636 :EIG00036: 3.7909636 3.8032996 3.8032996 3.8032996 4.1461406 :EIG00041: 4.2992606 4.2992606 4.2992606 4.3327125 4.3327125 :EIG00046: 4.3327125 4.5508852 4.5508852 4.5508852 4.7213712 :EIG00051: 4.7213712 4.7213712 4.7398817 4.7398817 4.9133233 :EIG00056: 4.9293443 4.9293443 4.9293443 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9200957 -2.9200957 -1.3925788 -1.3925788 -0.5101257 -0.5101257 -0.5101257 -0.5101257 -0.3532521 -0.3532521 0.4963164 0.4963164 0.4963164 0.4963164 0.4995067 0.4995067 0.6209124 0.6209124 0.7154377 0.7154377 0.7154377 0.7154377 0.7324007 0.7324007 0.8068009 0.8068009 0.8304996 0.8304996 0.8304996 0.8304996 0.8479048 0.8479048 0.8479048 0.8479048 0.8541667 0.8541667 0.8783119 0.8783119 1.0578894 1.0578894 1.0578894 1.0578894 1.5301850 1.5301850 2.4468326 2.4468326 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.428471 0.531872 1.00000000 :BAN00015: 15 0.434159 0.591932 1.00000000 :BAN00016: 16 0.434159 0.591932 1.00000000 :BAN00017: 17 0.614046 0.634125 1.00000000 :BAN00018: 18 0.614046 0.634125 1.00000000 :BAN00019: 19 0.635318 0.715438 1.00000000 :BAN00020: 20 0.635318 0.715438 1.00000000 :BAN00021: 21 0.641476 0.715438 1.00000000 :BAN00022: 22 0.641476 0.715438 1.00000000 :BAN00023: 23 0.711932 0.732401 0.50000000 :BAN00024: 24 0.711932 0.732401 0.50000000 :BAN00025: 25 0.732572 0.806801 0.00000000 :BAN00026: 26 0.732572 0.806801 0.00000000 :BAN00027: 27 0.737452 0.830500 0.00000000 :BAN00028: 28 0.737452 0.830500 0.00000000 :BAN00029: 29 0.756894 0.830500 0.00000000 Energy to separate low and high energystates: 0.23440 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.22249 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.59348 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.638121 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2652 6.1071 0.9458 7.2672 0.0000 0.0000 0.0000 0.6020 0.3728 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0402 -2.8569 5.7853 -0.8446 0.0918 -0.2963 0.0375 -0.2776 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: 0.2250 0.4267 0.3218 0.4695 0.8540 0.4605 7.2297 0.6767 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.255611 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4684 2.7680 0.0156 0.0029 0.0000 0.0000 0.0000 0.0110 0.0074 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4396 -0.2871 0.0407 -0.5819 0.0047 -0.6793 0.0010 -0.7892 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0288 0.4842 2.7274 0.4576 0.0109 0.6148 0.0019 0.6186 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.641099999 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.175236053 Ry :2S 001: 2S -1793.659053960 Ry :2PP001: 2P* -1731.309131131 Ry :2P 001: 2P -1382.563905036 Ry :3S 001: 3S -458.192445072 Ry :3PP001: 3P* -429.954636836 Ry :3P 001: 3P -348.689673213 Ry :3DD001: 3D* -304.946664285 Ry :3D 001: 3D -288.889901563 Ry :4S 001: 4S -118.922954467 Ry :4PP001: 4P* -106.063078944 Ry :4P 001: 4P -84.417986671 Ry :4DD001: 4D* -64.249812866 Ry :4D 001: 4D -60.333900692 Ry :5S 001: 5S -26.165612217 Ry :5PP001: 5P* -21.016053515 Ry :5P 001: 5P -15.617500982 Ry :4FF001: 4F* -33.776901831 Ry :4F 001: 4F -32.719614022 Ry :5DD001: 5D* -8.123497258 Ry :5D 001: 5D -7.318603143 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.922902190 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5542.551824 0.000000 10497186.173967 10502728.725792 :RTO002: 2 9.199428 0.000000 199.718038 208.917466 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.1058401 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.6380282 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2556112 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99948 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1284795 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5728947 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2986257 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0657399 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0363052 :DIS : CHARGE DISTANCE ( 0.0657399 for atom 1 spin 1) 0.0510225 :BIG check (qbig,qrms,qtot) 0.219D-01 0.375D-01 0.510D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.10343 DISTAN 0.0024280 :CHARG: CLM CHARGE TOTAL 16.89343 DISTAN 0.0152569 :REDuction and DMIX in Broyd: 1.0030 0.2000 :INFO : Dynamic rescale 0.599D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.7977 Expected 0.0167 Next 0.0093 All 0.8103 :INFO : Bounds 0.165D+00 0.200D+00 0.108D+02 0.165D+00 :DIRM : MEMORY 8/8 RESCALE 5.995 RED 0.798 PRED 0.017 NEXT 0.009 :INFO : DMIXM and Projections 0.165D+00 0.927D-02 :DIRP : |BROYD|= 0.131D-01 |PRATT|= 0.177D-01 ANGLE= 72.2 DEGREES :DIRB : |BROYD|= 0.429D-01 |PRATT|= 0.113D+00 ANGLE= 39.0 DEGREES MSEC1 MIXING SCHEME WITH 0.165 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1250286 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5774643 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2975071 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.848360 ------- CmN.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67408E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.68800E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9567788E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9567788E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6290518E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6290518E-04 :DEN : DENSITY INTEGRALS = -23066.676176 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82118 -2.82118 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.04841 -2.82118 -1.22723 v5,v5c,v5x -4.04841 -2.82118 -1.22723 :VZERY:v0,v0c,v0x -0.80810 0.00000 -0.80810 v5,v5c,v5x -0.80810 0.00000 -0.80810 :VZERX:v0,v0c,v0x -0.80810 0.00000 -0.80810 v5,v5c,v5x -0.80810 0.00000 -0.80810 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9195 E(BOTTOM)= -2.960 E(TOP)= -2.879 LOCAL ORBITAL :E1_0001: E( 1)= -0.7690 E(BOTTOM)= -0.988 E(TOP)= -0.550 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6900 E(BOTTOM)= 0.605 E(TOP)= 0.775 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.322 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9176408 -0.7067989 -0.7067989 -0.7067989 -0.3543251 :EIG00006: 0.5008311 0.5008311 0.5008311 0.6489193 0.7254112 :EIG00011: 0.7254112 0.7254112 0.8064070 0.8276068 0.8276068 :EIG00016: 0.8276068 0.8607374 0.8607374 0.8607374 1.0556558 :EIG00021: 1.0556558 1.5293548 2.5580736 2.5580736 2.5580736 :EIG00026: 2.6644372 2.6644372 2.6644372 2.8670345 2.8670345 :EIG00031: 2.8670345 2.9353017 3.0057760 3.0057760 3.7908672 :EIG00036: 3.7908672 3.8020788 3.8020788 3.8020788 4.1460918 :EIG00041: 4.2989750 4.2989750 4.2989750 4.3327151 4.3327151 :EIG00046: 4.3327151 4.5509994 4.5509994 4.5509994 4.7210215 :EIG00051: 4.7210215 4.7210215 4.7395426 4.7395426 4.9125537 :EIG00056: 4.9289244 4.9289244 4.9289244 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9176408 -2.9176408 -1.3903875 -1.3903875 -0.5085663 -0.5085663 -0.5085662 -0.5085662 -0.3543251 -0.3543251 0.4966592 0.4966592 0.4966592 0.4966592 0.4992703 0.4992703 0.6235122 0.6235122 0.7179159 0.7179159 0.7179159 0.7179159 0.7351388 0.7351388 0.8064070 0.8064070 0.8322708 0.8322708 0.8322708 0.8322708 0.8481815 0.8481815 0.8481815 0.8481815 0.8560242 0.8560242 0.8785314 0.8785314 1.0582906 1.0582906 1.0582906 1.0582906 1.5301108 1.5301108 2.4468373 2.4468373 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.427666 0.532413 1.00000000 :BAN00015: 15 0.433325 0.591556 1.00000000 :BAN00016: 16 0.433325 0.591556 1.00000000 :BAN00017: 17 0.614097 0.636766 1.00000000 :BAN00018: 18 0.614097 0.636766 1.00000000 :BAN00019: 19 0.638071 0.717916 1.00000000 :BAN00020: 20 0.638071 0.717916 1.00000000 :BAN00021: 21 0.644179 0.717916 1.00000000 :BAN00022: 22 0.644179 0.717916 1.00000000 :BAN00023: 23 0.714251 0.735139 0.50000000 :BAN00024: 24 0.714251 0.735139 0.50000000 :BAN00025: 25 0.735081 0.806407 0.00000000 :BAN00026: 26 0.735081 0.806407 0.00000000 :BAN00027: 27 0.740099 0.832271 0.00000000 :BAN00028: 28 0.740099 0.832271 0.00000000 :BAN00029: 29 0.759618 0.832271 0.00000000 Energy to separate low and high energystates: 0.23382 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.22492 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.58956 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.677329 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2646 6.1019 0.9330 7.3253 0.0000 0.0000 0.0000 0.5986 0.3635 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0401 -2.8546 5.7843 -0.8430 0.0917 -0.2973 0.0375 -0.2786 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: 0.2245 0.4210 0.3176 0.4703 0.8413 0.4603 7.2878 0.6782 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.230120 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4687 2.7423 0.0155 0.0029 0.0000 0.0000 0.0000 0.0111 0.0073 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4401 -0.2882 0.0409 -0.5806 0.0047 -0.6776 0.0010 -0.7886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0286 0.4842 2.7014 0.4575 0.0108 0.6187 0.0019 0.6215 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.567244243 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.171647112 Ry :2S 001: 2S -1793.655187315 Ry :2PP001: 2P* -1731.305332708 Ry :2P 001: 2P -1382.560037056 Ry :3S 001: 3S -458.188273984 Ry :3PP001: 3P* -429.950484331 Ry :3P 001: 3P -348.685498385 Ry :3DD001: 3D* -304.942511311 Ry :3D 001: 3D -288.885737217 Ry :4S 001: 4S -118.918835466 Ry :4PP001: 4P* -106.058960789 Ry :4P 001: 4P -84.413881069 Ry :4DD001: 4D* -64.245702944 Ry :4D 001: 4D -60.329792727 Ry :5S 001: 5S -26.161549601 Ry :5PP001: 5P* -21.012015361 Ry :5P 001: 5P -15.613557289 Ry :4FF001: 4F* -33.772758849 Ry :4F 001: 4F -32.715473063 Ry :5DD001: 5D* -8.119688820 Ry :5D 001: 5D -7.314845684 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.924313596 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5540.258969 0.000000 10497186.311318 10502726.570287 :RTO002: 2 9.202509 0.000000 199.717201 208.919709 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.0921056 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.6772360 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2301199 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99946 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1250286 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5774643 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2975071 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0997642 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0568351 :DIS : CHARGE DISTANCE ( 0.0997642 for atom 1 spin 1) 0.0782997 :BIG check (qbig,qrms,qtot) 0.333D-01 0.574D-01 0.783D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.09773 DISTAN 0.0038645 :CHARG: CLM CHARGE TOTAL 16.89349 DISTAN 0.0233188 :REDuction and DMIX in Broyd: 0.9550 0.1910 :INFO : Dynamic rescale 0.599D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 1.5603 Expected 0.0093 Next 0.0133 All 1.5300 :INFO : Bounds 0.108D+00 0.200D+00 0.749D+01 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 5.993 RED 1.560 PRED 0.009 NEXT 0.013 :INFO : DMIXM and Projections 0.108D+00 0.133D-01 :DIRP : |BROYD|= 0.175D-01 |PRATT|= 0.184D-01 ANGLE= 110.0 DEGREES :DIRB : |BROYD|= 0.642D-01 |PRATT|= 0.113D+00 ANGLE= 141.2 DEGREES MSEC1 MIXING SCHEME WITH 0.108 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1299781 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5704103 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2996116 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.802720 ------- CmN.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67509E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.69022E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9600023E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9600023E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6220274E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6220274E-04 :DEN : DENSITY INTEGRALS = -23066.157781 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82390 -2.82390 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.05090 -2.82390 -1.22700 v5,v5c,v5x -4.05090 -2.82390 -1.22700 :VZERY:v0,v0c,v0x -0.80836 0.00000 -0.80836 v5,v5c,v5x -0.80836 0.00000 -0.80836 :VZERX:v0,v0c,v0x -0.80836 0.00000 -0.80836 v5,v5c,v5x -0.80836 0.00000 -0.80836 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9230 E(BOTTOM)= -2.963 E(TOP)= -2.883 LOCAL ORBITAL :E1_0001: E( 1)= -0.7710 E(BOTTOM)= -0.990 E(TOP)= -0.552 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6850 E(BOTTOM)= 0.600 E(TOP)= 0.770 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.320 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9214783 -0.7095299 -0.7095299 -0.7095299 -0.3525369 :EIG00006: 0.5008145 0.5008145 0.5008145 0.6451290 0.7209341 :EIG00011: 0.7209341 0.7209341 0.8069821 0.8252135 0.8252135 :EIG00016: 0.8252135 0.8602334 0.8602334 0.8602334 1.0549232 :EIG00021: 1.0549232 1.5290822 2.5590484 2.5590484 2.5590484 :EIG00026: 2.6639111 2.6639111 2.6639111 2.8668176 2.8668176 :EIG00031: 2.8668176 2.9354815 3.0054486 3.0054486 3.7910434 :EIG00036: 3.7910434 3.8032364 3.8032364 3.8032364 4.1461317 :EIG00041: 4.2993723 4.2993723 4.2993723 4.3325844 4.3325844 :EIG00046: 4.3325844 4.5506754 4.5506754 4.5506754 4.7214378 :EIG00051: 4.7214378 4.7214378 4.7399323 4.7399323 4.9136585 :EIG00056: 4.9294861 4.9294861 4.9294861 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9214783 -2.9214783 -1.3938100 -1.3938100 -0.5110642 -0.5110642 -0.5110642 -0.5110642 -0.3525369 -0.3525369 0.4962025 0.4962025 0.4962025 0.4962025 0.4997291 0.4997291 0.6194808 0.6194808 0.7141041 0.7141041 0.7141041 0.7141041 0.7308991 0.7308991 0.8069821 0.8069821 0.8296104 0.8296104 0.8296104 0.8296104 0.8476349 0.8476349 0.8476349 0.8476349 0.8532297 0.8532297 0.8780734 0.8780734 1.0575747 1.0575747 1.0575747 1.0575747 1.5298285 1.5298285 2.4465387 2.4465387 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.428985 0.531639 1.00000000 :BAN00015: 15 0.434694 0.592236 1.00000000 :BAN00016: 16 0.434694 0.592236 1.00000000 :BAN00017: 17 0.613588 0.632773 1.00000000 :BAN00018: 18 0.613588 0.632773 1.00000000 :BAN00019: 19 0.633814 0.714104 1.00000000 :BAN00020: 20 0.633814 0.714104 1.00000000 :BAN00021: 21 0.640006 0.714104 1.00000000 :BAN00022: 22 0.640006 0.714104 1.00000000 :BAN00023: 23 0.710685 0.730899 0.50000000 :BAN00024: 24 0.710685 0.730899 0.50000000 :BAN00025: 25 0.731191 0.806982 0.00000000 :BAN00026: 26 0.731191 0.806982 0.00000000 :BAN00027: 27 0.736003 0.829610 0.00000000 :BAN00028: 28 0.736003 0.829610 0.00000000 :BAN00029: 29 0.755412 0.829610 0.00000000 Energy to separate low and high energystates: 0.23472 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.22115 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.58798 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.725195 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2651 6.0978 0.9310 7.3792 0.0000 0.0000 0.0000 0.5997 0.3602 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0403 -2.8582 5.7859 -0.8456 0.0919 -0.2955 0.0376 -0.2769 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: 0.2248 0.4203 0.3119 0.4699 0.8391 0.4604 7.3417 0.6737 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.193792 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4678 2.7071 0.0153 0.0029 0.0000 0.0000 0.0000 0.0110 0.0071 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4391 -0.2863 0.0405 -0.5827 0.0047 -0.6803 0.0010 -0.7897 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0286 0.4853 2.6666 0.4579 0.0106 0.6167 0.0019 0.6190 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.643858858 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.177272627 Ry :2S 001: 2S -1793.661196836 Ry :2PP001: 2P* -1731.311249474 Ry :2P 001: 2P -1382.566048776 Ry :3S 001: 3S -458.194677482 Ry :3PP001: 3P* -429.956865822 Ry :3P 001: 3P -348.691901365 Ry :3DD001: 3D* -304.948894333 Ry :3D 001: 3D -288.892133555 Ry :4S 001: 4S -118.925084452 Ry :4PP001: 4P* -106.065210045 Ry :4P 001: 4P -84.420100492 Ry :4DD001: 4D* -64.251931629 Ry :4D 001: 4D -60.336015609 Ry :5S 001: 5S -26.167691395 Ry :5PP001: 5P* -21.018124002 Ry :5P 001: 5P -15.619538384 Ry :4FF001: 4F* -33.779039091 Ry :4F 001: 4F -32.721748809 Ry :5DD001: 5D* -8.125479601 Ry :5D 001: 5D -7.320565025 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.921721412 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5543.579886 0.000000 10497186.210414 10502729.790300 :RTO002: 2 9.193338 0.000000 199.718254 208.911593 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.0805959 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.7251021 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.1937915 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99949 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1299781 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5704103 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2996116 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1517157 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0892675 :DIS : CHARGE DISTANCE ( 0.1517157 for atom 1 spin 1) 0.1204916 :BIG check (qbig,qrms,qtot) 0.506D-01 0.880D-01 0.120D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.10323 DISTAN 0.0059468 :CHARG: CLM CHARGE TOTAL 16.89341 DISTAN 0.0357852 :REDuction and DMIX in Broyd: 0.8859 0.1772 :INFO : Dynamic rescale 0.600D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 1.5367 Expected 0.0133 Next 0.0191 All 1.5347 :INFO : Bounds 0.704D-01 0.200D+00 0.525D+01 0.704D-01 :DIRM : MEMORY 8/8 RESCALE 5.996 RED 1.537 PRED 0.013 NEXT 0.019 :INFO : DMIXM and Projections 0.704D-01 0.191D-01 :DIRP : |BROYD|= 0.280D-01 |PRATT|= 0.185D-01 ANGLE= 84.8 DEGREES :DIRB : |BROYD|= 0.483D-01 |PRATT|= 0.113D+00 ANGLE= 56.1 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1278889 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5736209 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2984902 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.835915 ------- CmN.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67481E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.68907E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9547207E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9547207E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6343038E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6343038E-04 :DEN : DENSITY INTEGRALS = -23066.475913 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82421 -2.82421 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.05131 -2.82421 -1.22709 v5,v5c,v5x -4.05131 -2.82421 -1.22709 :VZERY:v0,v0c,v0x -0.80837 0.00000 -0.80837 v5,v5c,v5x -0.80837 0.00000 -0.80837 :VZERX:v0,v0c,v0x -0.80837 0.00000 -0.80837 v5,v5c,v5x -0.80837 0.00000 -0.80837 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9210 E(BOTTOM)= -2.961 E(TOP)= -2.881 LOCAL ORBITAL :E1_0001: E( 1)= -0.7700 E(BOTTOM)= -0.990 E(TOP)= -0.550 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6875 E(BOTTOM)= 0.605 E(TOP)= 0.770 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.320 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9189664 -0.7076326 -0.7076326 -0.7076326 -0.3533117 :EIG00006: 0.5010938 0.5010938 0.5010938 0.6475456 0.7237520 :EIG00011: 0.7237520 0.7237520 0.8069565 0.8268384 0.8268384 :EIG00016: 0.8268384 0.8608503 0.8608503 0.8608503 1.0556766 :EIG00021: 1.0556766 1.5295766 2.5588957 2.5588957 2.5588957 :EIG00026: 2.6645371 2.6645371 2.6645371 2.8672940 2.8672940 :EIG00031: 2.8672940 2.9357080 3.0059817 3.0059817 3.7912567 :EIG00036: 3.7912567 3.8030054 3.8030054 3.8030054 4.1464635 :EIG00041: 4.2994567 4.2994567 4.2994567 4.3330390 4.3330390 :EIG00046: 4.3330390 4.5512424 4.5512424 4.5512424 4.7215255 :EIG00051: 4.7215255 4.7215255 4.7400266 4.7400266 4.9132899 :EIG00056: 4.9294630 4.9294630 4.9294630 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9189664 -2.9189664 -1.3915288 -1.3915288 -0.5092990 -0.5092990 -0.5092990 -0.5092990 -0.3533117 -0.3533117 0.4967354 0.4967354 0.4967354 0.4967354 0.4997339 0.4997339 0.6220340 0.6220340 0.7165407 0.7165407 0.7165407 0.7165407 0.7335823 0.7335823 0.8069565 0.8069565 0.8313870 0.8313870 0.8313870 0.8313870 0.8482775 0.8482775 0.8482775 0.8482775 0.8550881 0.8550881 0.8786626 0.8786626 1.0583180 1.0583180 1.0583180 1.0583180 1.5303280 1.5303280 2.4470718 2.4470718 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.428502 0.532353 1.00000000 :BAN00015: 15 0.434181 0.592111 1.00000000 :BAN00016: 16 0.434181 0.592111 1.00000000 :BAN00017: 17 0.614330 0.635239 1.00000000 :BAN00018: 18 0.614330 0.635239 1.00000000 :BAN00019: 19 0.636517 0.716541 1.00000000 :BAN00020: 20 0.636517 0.716541 1.00000000 :BAN00021: 21 0.642658 0.716541 1.00000000 :BAN00022: 22 0.642658 0.716541 1.00000000 :BAN00023: 23 0.712974 0.733582 0.50000000 :BAN00024: 24 0.712974 0.733582 0.50000000 :BAN00025: 25 0.733699 0.806956 0.00000000 :BAN00026: 26 0.733699 0.806956 0.00000000 :BAN00027: 27 0.738620 0.831387 0.00000000 :BAN00028: 28 0.738620 0.831387 0.00000000 :BAN00029: 29 0.758079 0.831387 0.00000000 Energy to separate low and high energystates: 0.23449 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.22357 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.53691 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 17.583884 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2563 5.9930 0.7734 8.5163 0.0000 0.0000 0.0000 0.5416 0.2619 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0402 -2.8558 5.7849 -0.8438 0.0918 -0.2963 0.0375 -0.2776 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: 0.2161 0.4326 0.2081 0.4655 0.6817 0.4446 8.4788 0.6560 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.592049 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4647 2.1095 0.0142 0.0030 0.0000 0.0000 0.0000 0.0107 0.0063 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4397 -0.2871 0.0408 -0.5812 0.0047 -0.6784 0.0010 -0.7888 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0250 0.5096 2.0688 0.4439 0.0095 0.6383 0.0019 0.6225 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.234250074 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.173367014 Ry :2S 001: 2S -1793.657236665 Ry :2PP001: 2P* -1731.307299363 Ry :2P 001: 2P -1382.562087174 Ry :3S 001: 3S -458.190736417 Ry :3PP001: 3P* -429.952915318 Ry :3P 001: 3P -348.687980947 Ry :3DD001: 3D* -304.944941612 Ry :3D 001: 3D -288.888186799 Ry :4S 001: 4S -118.921453390 Ry :4PP001: 4P* -106.061573979 Ry :4P 001: 4P -84.416506338 Ry :4DD001: 4D* -64.248325411 Ry :4D 001: 4D -60.332419175 Ry :5S 001: 5S -26.164139300 Ry :5PP001: 5P* -21.014578225 Ry :5P 001: 5P -15.616021869 Ry :4FF001: 4F* -33.775403823 Ry :4F 001: 4F -32.718119548 Ry :5DD001: 5D* -8.122031245 Ry :5D 001: 5D -7.317143061 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.922749604 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5533.756164 0.000000 10497185.918444 10502719.674608 :RTO002: 2 9.167305 0.000000 199.717529 208.884834 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8236723 :NTO001: TOTAL CHARGE IN SPHERE 1 = 95.5837909 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.5920482 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99951 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1278889 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5736209 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2984902 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.9759796 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.5959635 :DIS : CHARGE DISTANCE ( 0.9759796 for atom 1 spin 1) 0.7859716 :BIG check (qbig,qrms,qtot) 0.325D+00 0.572D+00 0.786D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.10898 DISTAN 0.0397371 :CHARG: CLM CHARGE TOTAL 16.89345 DISTAN 0.2325541 :REDuction and DMIX in Broyd: 0.3076 0.0615 :INFO : Dynamic rescale 0.599D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 6.5910 Expected 0.0191 Next 0.0037 All 6.5036 :INFO : Bounds 0.352D-01 0.200D+00 0.268D+02 0.352D-01 :DIRM : MEMORY 8/8 RESCALE 5.985 RED 6.591 PRED 0.019 NEXT 0.004 :INFO : DMIXM and Projections 0.352D-01 0.373D-02 :DIRP : |BROYD|= 0.155D-01 |PRATT|= 0.616D-01 ANGLE= 98.7 DEGREES :DIRB : |BROYD|= 0.274D-01 |PRATT|= 0.367D+00 ANGLE= 124.9 DEGREES MSEC1 MIXING SCHEME WITH 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1293024 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5715701 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2991276 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.457714 ------- CmN.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67503E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.68978E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9575551E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9575551E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6283381E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6283381E-04 :DEN : DENSITY INTEGRALS = -23066.311981 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82431 -2.82431 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.05125 -2.82431 -1.22694 v5,v5c,v5x -4.05125 -2.82431 -1.22694 :VZERY:v0,v0c,v0x -0.80838 0.00000 -0.80838 v5,v5c,v5x -0.80838 0.00000 -0.80838 :VZERX:v0,v0c,v0x -0.80838 0.00000 -0.80838 v5,v5c,v5x -0.80838 0.00000 -0.80838 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9220 E(BOTTOM)= -2.962 E(TOP)= -2.882 LOCAL ORBITAL :E1_0001: E( 1)= -0.7710 E(BOTTOM)= -0.990 E(TOP)= -0.552 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6850 E(BOTTOM)= 0.600 E(TOP)= 0.770 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.320 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9203706 -0.7086834 -0.7086834 -0.7086834 -0.3528240 :EIG00006: 0.5009770 0.5009770 0.5009770 0.6461839 0.7221752 :EIG00011: 0.7221752 0.7221752 0.8070168 0.8259575 0.8259575 :EIG00016: 0.8259575 0.8605397 0.8605397 0.8605397 1.0552946 :EIG00021: 1.0552946 1.5294551 2.5592149 2.5592149 2.5592149 :EIG00026: 2.6642232 2.6642232 2.6642232 2.8670939 2.8670939 :EIG00031: 2.8670939 2.9356326 3.0057263 3.0057263 3.7911884 :EIG00036: 3.7911884 3.8034517 3.8034517 3.8034517 4.1463208 :EIG00041: 4.2994587 4.2994587 4.2994587 4.3328329 4.3328329 :EIG00046: 4.3328329 4.5509696 4.5509696 4.5509696 4.7215370 :EIG00051: 4.7215370 4.7215370 4.7400209 4.7400209 4.9135590 :EIG00056: 4.9295245 4.9295245 4.9295245 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9203706 -2.9203706 -1.3928099 -1.3928099 -0.5102721 -0.5102721 -0.5102720 -0.5102720 -0.3528240 -0.3528240 0.4964728 0.4964728 0.4964728 0.4964728 0.4997754 0.4997754 0.6205976 0.6205976 0.7151869 0.7151869 0.7151869 0.7151869 0.7320802 0.7320802 0.8070168 0.8070168 0.8304161 0.8304161 0.8304161 0.8304161 0.8479522 0.8479522 0.8479522 0.8479522 0.8540703 0.8540703 0.8783681 0.8783681 1.0579417 1.0579417 1.0579417 1.0579417 1.5302030 1.5302030 2.4468877 2.4468877 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.428824 0.531986 1.00000000 :BAN00015: 15 0.434520 0.592225 1.00000000 :BAN00016: 16 0.434520 0.592225 1.00000000 :BAN00017: 17 0.614047 0.633865 1.00000000 :BAN00018: 18 0.614047 0.633865 1.00000000 :BAN00019: 19 0.635014 0.715187 1.00000000 :BAN00020: 20 0.635014 0.715187 1.00000000 :BAN00021: 21 0.641184 0.715187 1.00000000 :BAN00022: 22 0.641184 0.715187 1.00000000 :BAN00023: 23 0.711696 0.732080 0.50000000 :BAN00024: 24 0.711696 0.732080 0.50000000 :BAN00025: 25 0.732312 0.807017 0.00000000 :BAN00026: 26 0.732312 0.807017 0.00000000 :BAN00027: 27 0.737166 0.830416 0.00000000 :BAN00028: 28 0.737166 0.830416 0.00000000 :BAN00029: 29 0.756588 0.830416 0.00000000 Energy to separate low and high energystates: 0.23467 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.22222 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.58805 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.746396 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2644 6.0954 0.9250 7.4096 0.0000 0.0000 0.0000 0.5965 0.3573 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0402 -2.8571 5.7855 -0.8448 0.0918 -0.2958 0.0375 -0.2772 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: 0.2242 0.4227 0.3099 0.4755 0.8332 0.4579 7.3720 0.6721 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.178586 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4678 2.6919 0.0153 0.0029 0.0000 0.0000 0.0000 0.0109 0.0072 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4394 -0.2866 0.0406 -0.5820 0.0047 -0.6795 0.0010 -0.7893 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0284 0.4857 2.6513 0.4579 0.0106 0.6192 0.0019 0.6187 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.644362836 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.175118403 Ry :2S 001: 2S -1793.659074040 Ry :2PP001: 2P* -1731.309116931 Ry :2P 001: 2P -1382.563925826 Ry :3S 001: 3S -458.192662246 Ry :3PP001: 3P* -429.954837080 Ry :3P 001: 3P -348.689905535 Ry :3DD001: 3D* -304.946863325 Ry :3D 001: 3D -288.890111189 Ry :4S 001: 4S -118.923337091 Ry :4PP001: 4P* -106.063458139 Ry :4P 001: 4P -84.418389314 Ry :4DD001: 4D* -64.250210866 Ry :4D 001: 4D -60.334305349 Ry :5S 001: 5S -26.166096082 Ry :5PP001: 5P* -21.016535071 Ry :5P 001: 5P -15.617972438 Ry :4FF001: 4F* -33.777303058 Ry :4F 001: 4F -32.720018536 Ry :5DD001: 5D* -8.123949984 Ry :5D 001: 5D -7.319049079 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.922151895 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5542.258149 0.000000 10497185.779263 10502728.037412 :RTO002: 2 9.193370 0.000000 199.718030 208.911401 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.0745970 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.7463031 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.1785857 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99949 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1293024 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5715701 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2991276 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1698700 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1016662 :DIS : CHARGE DISTANCE ( 0.1698700 for atom 1 spin 1) 0.1357681 :BIG check (qbig,qrms,qtot) 0.566D-01 0.990D-01 0.136D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.10796 DISTAN 0.0068050 :CHARG: CLM CHARGE TOTAL 16.89343 DISTAN 0.0402614 :REDuction and DMIX in Broyd: 0.8622 0.1724 :INFO : Dynamic rescale 0.600D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.1722 Expected 0.0037 Next 0.0180 All 0.1731 :INFO : Bounds 0.704D-01 0.200D+00 0.556D+01 0.704D-01 :DIRM : MEMORY 8/8 RESCALE 6.003 RED 0.172 PRED 0.004 NEXT 0.018 :INFO : DMIXM and Projections 0.704D-01 0.180D-01 :DIRP : |BROYD|= 0.127D-01 |PRATT|= 0.211D-01 ANGLE= 79.8 DEGREES :DIRB : |BROYD|= 0.289D-01 |PRATT|= 0.127D+00 ANGLE= 48.6 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1274515 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5742024 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2983461 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.850747 ------- CmN.scf0 -------- --------- :ITE054: 54. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67470E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.68890E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9550026E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9550026E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6340786E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6340786E-04 :DEN : DENSITY INTEGRALS = -23066.509932 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82376 -2.82376 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.05083 -2.82376 -1.22708 v5,v5c,v5x -4.05083 -2.82376 -1.22708 :VZERY:v0,v0c,v0x -0.80832 0.00000 -0.80832 v5,v5c,v5x -0.80832 0.00000 -0.80832 :VZERX:v0,v0c,v0x -0.80832 0.00000 -0.80832 v5,v5c,v5x -0.80832 0.00000 -0.80832 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9210 E(BOTTOM)= -2.961 E(TOP)= -2.881 LOCAL ORBITAL :E1_0001: E( 1)= -0.7700 E(BOTTOM)= -0.990 E(TOP)= -0.550 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6875 E(BOTTOM)= 0.605 E(TOP)= 0.770 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.320 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9187550 -0.7074975 -0.7074975 -0.7074975 -0.3534653 :EIG00006: 0.5010567 0.5010567 0.5010567 0.6477611 0.7240128 :EIG00011: 0.7240128 0.7240128 0.8068752 0.8269627 0.8269627 :EIG00016: 0.8269627 0.8608365 0.8608365 0.8608365 1.0556782 :EIG00021: 1.0556782 1.5295845 2.5588366 2.5588366 2.5588366 :EIG00026: 2.6645242 2.6645242 2.6645242 2.8672677 2.8672677 :EIG00031: 2.8672677 2.9356498 3.0059536 3.0059536 3.7912000 :EIG00036: 3.7912000 3.8029573 3.8029573 3.8029573 4.1464152 :EIG00041: 4.2993845 4.2993845 4.2993845 4.3329939 4.3329939 :EIG00046: 4.3329939 4.5512093 4.5512093 4.5512093 4.7214544 :EIG00051: 4.7214544 4.7214544 4.7399542 4.7399542 4.9131785 :EIG00056: 4.9293809 4.9293809 4.9293809 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9187550 -2.9187550 -1.3913495 -1.3913495 -0.5091792 -0.5091792 -0.5091792 -0.5091792 -0.3534653 -0.3534653 0.4967269 0.4967269 0.4967269 0.4967269 0.4996660 0.4996660 0.6222659 0.6222659 0.7167587 0.7167587 0.7167587 0.7167587 0.7338273 0.7338273 0.8068752 0.8068752 0.8315286 0.8315286 0.8315286 0.8315286 0.8482664 0.8482664 0.8482664 0.8482664 0.8552373 0.8552373 0.8786459 0.8786459 1.0583186 1.0583186 1.0583186 1.0583186 1.5303365 1.5303365 2.4470648 2.4470648 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.428377 0.532366 1.00000000 :BAN00015: 15 0.434053 0.592030 1.00000000 :BAN00016: 16 0.434053 0.592030 1.00000000 :BAN00017: 17 0.614297 0.635479 1.00000000 :BAN00018: 18 0.614297 0.635479 1.00000000 :BAN00019: 19 0.636762 0.716759 1.00000000 :BAN00020: 20 0.636762 0.716759 1.00000000 :BAN00021: 21 0.642898 0.716759 1.00000000 :BAN00022: 22 0.642898 0.716759 1.00000000 :BAN00023: 23 0.713176 0.733827 0.50000000 :BAN00024: 24 0.713176 0.733827 0.50000000 :BAN00025: 25 0.733918 0.806875 0.00000000 :BAN00026: 26 0.733918 0.806875 0.00000000 :BAN00027: 27 0.738853 0.831529 0.00000000 :BAN00028: 28 0.738853 0.831529 0.00000000 :BAN00029: 29 0.758321 0.831529 0.00000000 Energy to separate low and high energystates: 0.23439 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.22379 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.54179 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 17.528609 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2571 5.9988 0.7840 8.4433 0.0000 0.0000 0.0000 0.5452 0.2689 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0402 -2.8556 5.7848 -0.8437 0.0918 -0.2965 0.0375 -0.2778 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: 0.2170 0.4366 0.2140 0.4639 0.6923 0.4447 8.4057 0.6573 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.630046 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4651 2.1471 0.0143 0.0030 0.0000 0.0000 0.0000 0.0108 0.0063 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4398 -0.2873 0.0408 -0.5811 0.0047 -0.6783 0.0010 -0.7887 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0253 0.5074 2.1063 0.4441 0.0095 0.6362 0.0019 0.6225 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.256012453 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.172995156 Ry :2S 001: 2S -1793.656827916 Ry :2PP001: 2P* -1731.306899817 Ry :2P 001: 2P -1382.561678436 Ry :3S 001: 3S -458.190290142 Ry :3PP001: 3P* -429.952471317 Ry :3P 001: 3P -348.687534590 Ry :3DD001: 3D* -304.944497367 Ry :3D 001: 3D -288.887741241 Ry :4S 001: 4S -118.921022121 Ry :4PP001: 4P* -106.061142741 Ry :4P 001: 4P -84.416079495 Ry :4DD001: 4D* -64.247897649 Ry :4D 001: 4D -60.331992476 Ry :5S 001: 5S -26.163737449 Ry :5PP001: 5P* -21.014180505 Ry :5P 001: 5P -15.615639526 Ry :4FF001: 4F* -33.774971330 Ry :4F 001: 4F -32.717687681 Ry :5DD001: 5D* -8.121667055 Ry :5D 001: 5D -7.316785617 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.922970261 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5534.183321 0.000000 10497185.906985 10502720.090306 :RTO002: 2 9.170570 0.000000 199.717461 208.888031 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8409476 :NTO001: TOTAL CHARGE IN SPHERE 1 = 95.5285152 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.6300457 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99951 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1274515 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5742024 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2983461 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.9211167 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.5637682 :DIS : CHARGE DISTANCE ( 0.9211167 for atom 1 spin 1) 0.7424425 :BIG check (qbig,qrms,qtot) 0.307D+00 0.540D+00 0.742D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.10783 DISTAN 0.0376113 :CHARG: CLM CHARGE TOTAL 16.89345 DISTAN 0.2196547 :REDuction and DMIX in Broyd: 0.3265 0.0653 :INFO : Dynamic rescale 0.600D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Reduction 5.4915 Expected 0.0180 Next 0.0036 All 5.4577 :INFO : Bounds 0.352D-01 0.200D+00 0.280D+02 0.352D-01 :DIRM : MEMORY 8/8 RESCALE 5.998 RED 5.491 PRED 0.018 NEXT 0.004 :INFO : DMIXM and Projections 0.352D-01 0.358D-02 :DIRP : |BROYD|= 0.213D-01 |PRATT|= 0.584D-01 ANGLE= 93.2 DEGREES :DIRB : |BROYD|= 0.289D-01 |PRATT|= 0.347D+00 ANGLE= 105.2 DEGREES MSEC1 MIXING SCHEME WITH 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1277452 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5736863 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2985686 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.481441 ------- CmN.scf0 -------- --------- :ITE055: 55. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67471E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.68926E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9584429E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9584429E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6273256E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6273256E-04 :DEN : DENSITY INTEGRALS = -23066.434261 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82303 -2.82303 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.05001 -2.82303 -1.22698 v5,v5c,v5x -4.05001 -2.82303 -1.22698 :VZERY:v0,v0c,v0x -0.80825 0.00000 -0.80825 v5,v5c,v5x -0.80825 0.00000 -0.80825 :VZERX:v0,v0c,v0x -0.80825 0.00000 -0.80825 v5,v5c,v5x -0.80825 0.00000 -0.80825 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9215 E(BOTTOM)= -2.962 E(TOP)= -2.881 LOCAL ORBITAL :E1_0001: E( 1)= -0.7700 E(BOTTOM)= -0.990 E(TOP)= -0.550 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6875 E(BOTTOM)= 0.605 E(TOP)= 0.770 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.320 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9196316 -0.7081902 -0.7081902 -0.7081902 -0.3532983 :EIG00006: 0.5008991 0.5008991 0.5008991 0.6469338 0.7230742 :EIG00011: 0.7230742 0.7230742 0.8067936 0.8263928 0.8263928 :EIG00016: 0.8263928 0.8605451 0.8605451 0.8605451 1.0553509 :EIG00021: 1.0553509 1.5292802 2.5586585 2.5586585 2.5586585 :EIG00026: 2.6642375 2.6642375 2.6642375 2.8669981 2.8669981 :EIG00031: 2.8669981 2.9354963 3.0056908 3.0056908 3.7910566 :EIG00036: 3.7910566 3.8027533 3.8027533 3.8027533 4.1462005 :EIG00041: 4.2992781 4.2992781 4.2992781 4.3327374 4.3327374 :EIG00046: 4.3327374 4.5509208 4.5509208 4.5509208 4.7213326 :EIG00051: 4.7213326 4.7213326 4.7398380 4.7398380 4.9132288 :EIG00056: 4.9293111 4.9293111 4.9293111 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9196316 -2.9196316 -1.3921568 -1.3921568 -0.5098318 -0.5098318 -0.5098318 -0.5098318 -0.3532983 -0.3532983 0.4964932 0.4964932 0.4964932 0.4964932 0.4995914 0.4995914 0.6214011 0.6214011 0.7159360 0.7159360 0.7159360 0.7159360 0.7329254 0.7329254 0.8067936 0.8067936 0.8309108 0.8309108 0.8309108 0.8309108 0.8479665 0.8479665 0.8479665 0.8479665 0.8545975 0.8545975 0.8783638 0.8783638 1.0579945 1.0579945 1.0579945 1.0579945 1.5300309 1.5300309 2.4467501 2.4467501 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.428446 0.532075 1.00000000 :BAN00015: 15 0.434132 0.591990 1.00000000 :BAN00016: 16 0.434132 0.591990 1.00000000 :BAN00017: 17 0.614069 0.634611 1.00000000 :BAN00018: 18 0.614069 0.634611 1.00000000 :BAN00019: 19 0.635862 0.715936 1.00000000 :BAN00020: 20 0.635862 0.715936 1.00000000 :BAN00021: 21 0.642013 0.715936 1.00000000 :BAN00022: 22 0.642013 0.715936 1.00000000 :BAN00023: 23 0.712393 0.732925 0.50000000 :BAN00024: 24 0.712393 0.732925 0.50000000 :BAN00025: 25 0.733077 0.806794 0.00000000 :BAN00026: 26 0.733077 0.806794 0.00000000 :BAN00027: 27 0.737976 0.830911 0.00000000 :BAN00028: 28 0.737976 0.830911 0.00000000 :BAN00029: 29 0.757427 0.830911 0.00000000 Energy to separate low and high energystates: 0.23438 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.22296 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.58808 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.731332 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2644 6.0970 0.9261 7.3918 0.0000 0.0000 0.0000 0.5965 0.3584 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0402 -2.8564 5.7851 -0.8443 0.0918 -0.2963 0.0375 -0.2776 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: 0.2242 0.4227 0.3119 0.4716 0.8343 0.4593 7.3542 0.6730 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.189862 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4680 2.7029 0.0154 0.0029 0.0000 0.0000 0.0000 0.0110 0.0072 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4396 -0.2871 0.0407 -0.5817 0.0047 -0.6789 0.0010 -0.7891 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0284 0.4839 2.6622 0.4577 0.0106 0.6196 0.0019 0.6193 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.634533468 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.173677786 Ry :2S 001: 2S -1793.657513088 Ry :2PP001: 2P* -1731.307585088 Ry :2P 001: 2P -1382.562365106 Ry :3S 001: 3S -458.191009376 Ry :3PP001: 3P* -429.953187985 Ry :3P 001: 3P -348.688258019 Ry :3DD001: 3D* -304.945212045 Ry :3D 001: 3D -288.888458126 Ry :4S 001: 4S -118.921813035 Ry :4PP001: 4P* -106.061932903 Ry :4P 001: 4P -84.416892023 Ry :4DD001: 4D* -64.248707491 Ry :4D 001: 4D -60.332809021 Ry :5S 001: 5S -26.164725933 Ry :5PP001: 5P* -21.015179083 Ry :5P 001: 5P -15.616671336 Ry :4FF001: 4F* -33.775779648 Ry :4F 001: 4F -32.718499049 Ry :5DD001: 5D* -8.122710378 Ry :5D 001: 5D -7.317832380 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.922871701 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5541.512765 0.000000 10497185.615095 10502727.127859 :RTO002: 2 9.195776 0.000000 199.717750 208.913526 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.0783776 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.7312383 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.1898616 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99948 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1277452 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5736863 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2985686 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1543790 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0916801 :DIS : CHARGE DISTANCE ( 0.1543790 for atom 1 spin 1) 0.1230296 :BIG check (qbig,qrms,qtot) 0.515D-01 0.898D-01 0.123D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.10422 DISTAN 0.0061463 :CHARG: CLM CHARGE TOTAL 16.89346 DISTAN 0.0364611 :REDuction and DMIX in Broyd: 0.8819 0.1764 :INFO : Dynamic rescale 0.600D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Reduction 0.1647 Expected 0.0036 Next 0.0192 All 0.1659 :INFO : Bounds 0.704D-01 0.200D+00 0.521D+01 0.704D-01 :DIRM : MEMORY 8/8 RESCALE 6.004 RED 0.165 PRED 0.004 NEXT 0.019 :INFO : DMIXM and Projections 0.704D-01 0.192D-01 :DIRP : |BROYD|= 0.177D-01 |PRATT|= 0.191D-01 ANGLE= 82.0 DEGREES :DIRB : |BROYD|= 0.248D-01 |PRATT|= 0.115D+00 ANGLE= 66.5 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1269703 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5747693 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2982604 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.848319 ------- CmN.scf0 -------- --------- :ITE056: 56. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67461E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.68882E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9556767E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9556767E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6326878E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6326878E-04 :DEN : DENSITY INTEGRALS = -23066.528810 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82329 -2.82329 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.05044 -2.82329 -1.22715 v5,v5c,v5x -4.05044 -2.82329 -1.22715 :VZERY:v0,v0c,v0x -0.80829 0.00000 -0.80829 v5,v5c,v5x -0.80829 0.00000 -0.80829 :VZERX:v0,v0c,v0x -0.80829 0.00000 -0.80829 v5,v5c,v5x -0.80829 0.00000 -0.80829 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9205 E(BOTTOM)= -2.961 E(TOP)= -2.880 LOCAL ORBITAL :E1_0001: E( 1)= -0.7690 E(BOTTOM)= -0.988 E(TOP)= -0.550 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6875 E(BOTTOM)= 0.605 E(TOP)= 0.770 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.320 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9186639 -0.7074495 -0.7074495 -0.7074495 -0.3535515 :EIG00006: 0.5010273 0.5010273 0.5010273 0.6478668 0.7241389 :EIG00011: 0.7241389 0.7241389 0.8068129 0.8270177 0.8270177 :EIG00016: 0.8270177 0.8608031 0.8608031 0.8608031 1.0556523 :EIG00021: 1.0556523 1.5295710 2.5587837 2.5587837 2.5587837 :EIG00026: 2.6644986 2.6644986 2.6644986 2.8672064 2.8672064 :EIG00031: 2.8672064 2.9355928 3.0059118 3.0059118 3.7911585 :EIG00036: 3.7911585 3.8029092 3.8029092 3.8029092 4.1463555 :EIG00041: 4.2993305 4.2993305 4.2993305 4.3329362 4.3329362 :EIG00046: 4.3329362 4.5511603 4.5511603 4.5511603 4.7213759 :EIG00051: 4.7213759 4.7213759 4.7398908 4.7398908 4.9131059 :EIG00056: 4.9293191 4.9293191 4.9293191 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9186639 -2.9186639 -1.3912558 -1.3912558 -0.5091432 -0.5091432 -0.5091432 -0.5091432 -0.3535515 -0.3535515 0.4967119 0.4967119 0.4967119 0.4967119 0.4996213 0.4996213 0.6223801 0.6223801 0.7168631 0.7168631 0.7168631 0.7168631 0.7339453 0.7339453 0.8068129 0.8068129 0.8315925 0.8315925 0.8315925 0.8315925 0.8482344 0.8482344 0.8482344 0.8482344 0.8553040 0.8553040 0.8786110 0.8786110 1.0582921 1.0582921 1.0582921 1.0582921 1.5303233 1.5303233 2.4470027 2.4470027 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.428300 0.532363 1.00000000 :BAN00015: 15 0.433975 0.591979 1.00000000 :BAN00016: 16 0.433975 0.591979 1.00000000 :BAN00017: 17 0.614255 0.635594 1.00000000 :BAN00018: 18 0.614255 0.635594 1.00000000 :BAN00019: 19 0.636877 0.716863 1.00000000 :BAN00020: 20 0.636877 0.716863 1.00000000 :BAN00021: 21 0.643009 0.716863 1.00000000 :BAN00022: 22 0.643009 0.716863 1.00000000 :BAN00023: 23 0.713274 0.733945 0.50000000 :BAN00024: 24 0.713274 0.733945 0.50000000 :BAN00025: 25 0.734016 0.806813 0.00000000 :BAN00026: 26 0.734016 0.806813 0.00000000 :BAN00027: 27 0.738961 0.831593 0.00000000 :BAN00028: 28 0.738961 0.831593 0.00000000 :BAN00029: 29 0.758436 0.831593 0.00000000 Energy to separate low and high energystates: 0.23432 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.22389 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.54461 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 17.484545 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2577 6.0046 0.7917 8.3848 0.0000 0.0000 0.0000 0.5481 0.2736 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0402 -2.8555 5.7848 -0.8436 0.0917 -0.2965 0.0375 -0.2779 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: 0.2175 0.4240 0.2198 0.4664 0.6999 0.4483 8.3473 0.6581 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.660449 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4653 2.1772 0.0143 0.0030 0.0000 0.0000 0.0000 0.0108 0.0063 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4398 -0.2874 0.0408 -0.5811 0.0047 -0.6782 0.0010 -0.7888 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0255 0.5054 2.1364 0.4470 0.0096 0.6359 0.0019 0.6227 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.275547305 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.172849148 Ry :2S 001: 2S -1793.656630052 Ry :2PP001: 2P* -1731.306714709 Ry :2P 001: 2P -1382.561480594 Ry :3S 001: 3S -458.190036310 Ry :3PP001: 3P* -429.952221589 Ry :3P 001: 3P -348.687278839 Ry :3DD001: 3D* -304.944247270 Ry :3D 001: 3D -288.887488745 Ry :4S 001: 4S -118.920762619 Ry :4PP001: 4P* -106.060883697 Ry :4P 001: 4P -84.415822621 Ry :4DD001: 4D* -64.247640420 Ry :4D 001: 4D -60.331735742 Ry :5S 001: 5S -26.163503568 Ry :5PP001: 5P* -21.013950943 Ry :5P 001: 5P -15.615425361 Ry :4FF001: 4F* -33.774709664 Ry :4F 001: 4F -32.717426314 Ry :5DD001: 5D* -8.121468989 Ry :5D 001: 5D -7.316593409 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.923088049 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5534.921834 0.000000 10497185.934041 10502720.855875 :RTO002: 2 9.172758 0.000000 199.717377 208.890135 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8546013 :NTO001: TOTAL CHARGE IN SPHERE 1 = 95.4844514 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.6604491 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99950 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1269703 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5747693 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2982604 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.8780292 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.5380354 :DIS : CHARGE DISTANCE ( 0.8780292 for atom 1 spin 1) 0.7080323 :BIG check (qbig,qrms,qtot) 0.293D+00 0.515D+00 0.708D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.10559 DISTAN 0.0358966 :CHARG: CLM CHARGE TOTAL 16.89346 DISTAN 0.2094383 :REDuction and DMIX in Broyd: 0.3427 0.0685 :INFO : Dynamic rescale 0.599D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Reduction 5.7925 Expected 0.0192 Next 0.0037 All 5.7468 :INFO : Bounds 0.352D-01 0.200D+00 0.267D+02 0.352D-01 :DIRM : MEMORY 8/8 RESCALE 5.992 RED 5.792 PRED 0.019 NEXT 0.004 :INFO : DMIXM and Projections 0.352D-01 0.375D-02 :DIRP : |BROYD|= 0.223D-01 |PRATT|= 0.557D-01 ANGLE= 93.3 DEGREES :DIRB : |BROYD|= 0.335D-01 |PRATT|= 0.331D+00 ANGLE= 112.3 DEGREES MSEC1 MIXING SCHEME WITH 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1275528 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5737304 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2987168 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.501671 ------- CmN.scf0 -------- --------- :ITE057: 57. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67468E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.68940E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9598192E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9598192E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6238101E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6238101E-04 :DEN : DENSITY INTEGRALS = -23066.381376 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82260 -2.82260 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.04975 -2.82260 -1.22715 v5,v5c,v5x -4.04975 -2.82260 -1.22715 :VZERY:v0,v0c,v0x -0.80823 0.00000 -0.80823 v5,v5c,v5x -0.80823 0.00000 -0.80823 :VZERX:v0,v0c,v0x -0.80823 0.00000 -0.80823 v5,v5c,v5x -0.80823 0.00000 -0.80823 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9220 E(BOTTOM)= -2.962 E(TOP)= -2.882 LOCAL ORBITAL :E1_0001: E( 1)= -0.7710 E(BOTTOM)= -0.990 E(TOP)= -0.552 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6875 E(BOTTOM)= 0.605 E(TOP)= 0.770 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.320 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9199855 -0.7084680 -0.7084680 -0.7084680 -0.3532171 :EIG00006: 0.5008392 0.5008392 0.5008392 0.6466122 0.7226837 :EIG00011: 0.7226837 0.7226837 0.8067595 0.8261486 0.8261486 :EIG00016: 0.8261486 0.8604226 0.8604226 0.8604226 1.0552053 :EIG00021: 1.0552053 1.5291417 2.5585830 2.5585830 2.5585830 :EIG00026: 2.6641221 2.6641221 2.6641221 2.8669075 2.8669075 :EIG00031: 2.8669075 2.9354175 3.0055733 3.0055733 3.7909986 :EIG00036: 3.7909986 3.8026566 3.8026566 3.8026566 4.1461207 :EIG00041: 4.2992317 4.2992317 4.2992317 4.3326209 4.3326209 :EIG00046: 4.3326209 4.5507946 4.5507946 4.5507946 4.7212892 :EIG00051: 4.7212892 4.7212892 4.7397784 4.7397784 4.9132360 :EIG00056: 4.9292744 4.9292744 4.9292744 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9199855 -2.9199855 -1.3924986 -1.3924986 -0.5100904 -0.5100904 -0.5100904 -0.5100904 -0.3532171 -0.3532171 0.4963998 0.4963998 0.4963998 0.4963998 0.4995675 0.4995675 0.6210584 0.6210584 0.7155941 0.7155941 0.7155941 0.7155941 0.7325555 0.7325555 0.8067595 0.8067595 0.8306484 0.8306484 0.8306484 0.8306484 0.8478407 0.8478407 0.8478407 0.8478407 0.8543225 0.8543225 0.8782447 0.8782447 1.0578502 1.0578502 1.0578502 1.0578502 1.5298919 1.5298919 2.4466414 2.4466414 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.428483 0.531961 1.00000000 :BAN00015: 15 0.434173 0.591988 1.00000000 :BAN00016: 16 0.434173 0.591988 1.00000000 :BAN00017: 17 0.613968 0.634259 1.00000000 :BAN00018: 18 0.613968 0.634259 1.00000000 :BAN00019: 19 0.635477 0.715594 1.00000000 :BAN00020: 20 0.635477 0.715594 1.00000000 :BAN00021: 21 0.641631 0.715594 1.00000000 :BAN00022: 22 0.641631 0.715594 1.00000000 :BAN00023: 23 0.712080 0.732555 0.50000000 :BAN00024: 24 0.712080 0.732555 0.50000000 :BAN00025: 25 0.732712 0.806759 0.00000000 :BAN00026: 26 0.732712 0.806759 0.00000000 :BAN00027: 27 0.737601 0.830648 0.00000000 :BAN00028: 28 0.737601 0.830648 0.00000000 :BAN00029: 29 0.757055 0.830648 0.00000000 Energy to separate low and high energystates: 0.23438 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.22262 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.58824 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.729322 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2646 6.0975 0.9271 7.3881 0.0000 0.0000 0.0000 0.5968 0.3591 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0402 -2.8568 5.7853 -0.8446 0.0918 -0.2962 0.0376 -0.2776 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: 0.2244 0.4216 0.3122 0.4719 0.8353 0.4593 7.3506 0.6727 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.190812 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4680 2.7039 0.0154 0.0029 0.0000 0.0000 0.0000 0.0110 0.0072 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4395 -0.2870 0.0407 -0.5819 0.0047 -0.6793 0.0010 -0.7891 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0285 0.4822 2.6632 0.4579 0.0106 0.6190 0.0019 0.6189 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.645126873 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.174568241 Ry :2S 001: 2S -1793.658341632 Ry :2PP001: 2P* -1731.308429576 Ry :2P 001: 2P -1382.563193533 Ry :3S 001: 3S -458.191733858 Ry :3PP001: 3P* -429.953922756 Ry :3P 001: 3P -348.688971169 Ry :3DD001: 3D* -304.945947724 Ry :3D 001: 3D -288.889187362 Ry :4S 001: 4S -118.922397034 Ry :4PP001: 4P* -106.062519515 Ry :4P 001: 4P -84.417457980 Ry :4DD001: 4D* -64.249277897 Ry :4D 001: 4D -60.333373855 Ry :5S 001: 5S -26.165222267 Ry :5PP001: 5P* -21.015673607 Ry :5P 001: 5P -15.617157911 Ry :4FF001: 4F* -33.776353300 Ry :4F 001: 4F -32.719069764 Ry :5DD001: 5D* -8.123187717 Ry :5D 001: 5D -7.318305924 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.922711460 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5541.733650 0.000000 10497185.900380 10502727.634030 :RTO002: 2 9.195236 0.000000 199.717708 208.912944 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.0794426 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.7292289 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.1908117 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99948 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1275528 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5737304 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2987168 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1525465 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0910062 :DIS : CHARGE DISTANCE ( 0.1525465 for atom 1 spin 1) 0.1217763 :BIG check (qbig,qrms,qtot) 0.508D-01 0.888D-01 0.122D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.10021 DISTAN 0.0060684 :CHARG: CLM CHARGE TOTAL 16.89345 DISTAN 0.0360524 :REDuction and DMIX in Broyd: 0.8838 0.1768 :INFO : Dynamic rescale 0.598D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Reduction 0.1706 Expected 0.0037 Next 0.0136 All 0.1721 :INFO : Bounds 0.704D-01 0.200D+00 0.736D+01 0.704D-01 :DIRM : MEMORY 8/8 RESCALE 5.985 RED 0.171 PRED 0.004 NEXT 0.014 :INFO : DMIXM and Projections 0.704D-01 0.136D-01 :DIRP : |BROYD|= 0.181D-01 |PRATT|= 0.188D-01 ANGLE= 79.1 DEGREES :DIRB : |BROYD|= 0.260D-01 |PRATT|= 0.114D+00 ANGLE= 59.5 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1263604 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5754132 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2982264 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.854199 ------- CmN.scf0 -------- --------- :ITE058: 58. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67448E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.68880E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9576013E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9576013E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6275412E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6275412E-04 :DEN : DENSITY INTEGRALS = -23066.493026 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82239 -2.82239 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.04982 -2.82239 -1.22744 v5,v5c,v5x -4.04982 -2.82239 -1.22744 :VZERY:v0,v0c,v0x -0.80823 0.00000 -0.80823 v5,v5c,v5x -0.80823 0.00000 -0.80823 :VZERX:v0,v0c,v0x -0.80823 0.00000 -0.80823 v5,v5c,v5x -0.80823 0.00000 -0.80823 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9210 E(BOTTOM)= -2.961 E(TOP)= -2.881 LOCAL ORBITAL :E1_0001: E( 1)= -0.7700 E(BOTTOM)= -0.990 E(TOP)= -0.550 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6875 E(BOTTOM)= 0.605 E(TOP)= 0.770 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.320 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9188598 -0.7076342 -0.7076342 -0.7076342 -0.3536429 :EIG00006: 0.5008989 0.5008989 0.5008989 0.6477258 0.7239549 :EIG00011: 0.7239549 0.7239549 0.8066820 0.8268408 0.8268408 :EIG00016: 0.8268408 0.8606542 0.8606542 0.8606542 1.0554844 :EIG00021: 1.0554844 1.5294284 2.5586283 2.5586283 2.5586283 :EIG00026: 2.6643556 2.6643556 2.6643556 2.8670597 2.8670597 :EIG00031: 2.8670597 2.9354384 3.0057527 3.0057527 3.7910220 :EIG00036: 3.7910220 3.8027529 3.8027529 3.8027529 4.1462034 :EIG00041: 4.2992022 4.2992022 4.2992022 4.3327580 4.3327580 :EIG00046: 4.3327580 4.5509876 4.5509876 4.5509876 4.7212527 :EIG00051: 4.7212527 4.7212527 4.7397564 4.7397564 4.9130049 :EIG00056: 4.9291981 4.9291981 4.9291981 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9188598 -2.9188598 -1.3914711 -1.3914711 -0.5093216 -0.5093216 -0.5093216 -0.5093216 -0.3536429 -0.3536429 0.4965764 0.4965764 0.4965764 0.4965764 0.4995005 0.4995005 0.6222293 0.6222293 0.7166863 0.7166863 0.7166863 0.7166863 0.7337710 0.7337710 0.8066820 0.8066820 0.8314152 0.8314152 0.8314152 0.8314152 0.8480842 0.8480842 0.8480842 0.8480842 0.8551198 0.8551198 0.8784632 0.8784632 1.0581249 1.0581249 1.0581249 1.0581249 1.5301807 1.5301807 2.4468678 2.4468678 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.428191 0.532229 1.00000000 :BAN00015: 15 0.433867 0.591869 1.00000000 :BAN00016: 16 0.433867 0.591869 1.00000000 :BAN00017: 17 0.614112 0.635411 1.00000000 :BAN00018: 18 0.614112 0.635411 1.00000000 :BAN00019: 19 0.636679 0.716686 1.00000000 :BAN00020: 20 0.636679 0.716686 1.00000000 :BAN00021: 21 0.642807 0.716686 1.00000000 :BAN00022: 22 0.642807 0.716686 1.00000000 :BAN00023: 23 0.713119 0.733771 0.50000000 :BAN00024: 24 0.713119 0.733771 0.50000000 :BAN00025: 25 0.733812 0.806682 0.00000000 :BAN00026: 26 0.733812 0.806682 0.00000000 :BAN00027: 27 0.738762 0.831415 0.00000000 :BAN00028: 28 0.738762 0.831415 0.00000000 :BAN00029: 29 0.758254 0.831415 0.00000000 Energy to separate low and high energystates: 0.23420 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.22371 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.53720 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 17.577775 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2564 5.9935 0.7744 8.5087 0.0000 0.0000 0.0000 0.5419 0.2626 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0402 -2.8557 5.7848 -0.8438 0.0918 -0.2966 0.0375 -0.2780 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: 0.2162 0.4362 0.2087 0.4646 0.6826 0.4437 8.4711 0.6563 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.596323 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4648 2.1137 0.0142 0.0030 0.0000 0.0000 0.0000 0.0108 0.0063 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4398 -0.2875 0.0408 -0.5812 0.0047 -0.6784 0.0010 -0.7888 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0250 0.5086 2.0729 0.4431 0.0095 0.6380 0.0019 0.6224 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.236978338 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.173814106 Ry :2S 001: 2S -1793.657453538 Ry :2PP001: 2P* -1731.307574421 Ry :2P 001: 2P -1382.562303469 Ry :3S 001: 3S -458.190626180 Ry :3PP001: 3P* -429.952833451 Ry :3P 001: 3P -348.687845651 Ry :3DD001: 3D* -304.944861434 Ry :3D 001: 3D -288.888089046 Ry :4S 001: 4S -118.921076431 Ry :4PP001: 4P* -106.061202797 Ry :4P 001: 4P -84.416101958 Ry :4DD001: 4D* -64.247928548 Ry :4D 001: 4D -60.332013129 Ry :5S 001: 5S -26.163667975 Ry :5PP001: 5P* -21.014117429 Ry :5P 001: 5P -15.615596650 Ry :4FF001: 4F* -33.775001917 Ry :4F 001: 4F -32.717712996 Ry :5DD001: 5D* -8.121648653 Ry :5D 001: 5D -7.316775619 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.923291437 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5533.500781 0.000000 10497186.469916 10502719.970697 :RTO002: 2 9.168456 0.000000 199.717438 208.885894 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8255069 :NTO001: TOTAL CHARGE IN SPHERE 1 = 95.5776814 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.5963223 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99951 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1263604 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5754132 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2982264 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.9693350 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.5921474 :DIS : CHARGE DISTANCE ( 0.9693350 for atom 1 spin 1) 0.7807412 :BIG check (qbig,qrms,qtot) 0.323D+00 0.568D+00 0.781D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.09840 DISTAN 0.0394587 :CHARG: CLM CHARGE TOTAL 16.89346 DISTAN 0.2309335 :REDuction and DMIX in Broyd: 0.3098 0.0620 :INFO : Dynamic rescale 0.596D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Reduction 6.4541 Expected 0.0136 Next 0.0038 All 6.4081 :INFO : Bounds 0.352D-01 0.200D+00 0.262D+02 0.352D-01 :DIRM : MEMORY 8/8 RESCALE 5.962 RED 6.454 PRED 0.014 NEXT 0.004 :INFO : DMIXM and Projections 0.352D-01 0.381D-02 :DIRP : |BROYD|= 0.200D-01 |PRATT|= 0.609D-01 ANGLE= 97.0 DEGREES :DIRB : |BROYD|= 0.225D-01 |PRATT|= 0.364D+00 ANGLE= 102.1 DEGREES MSEC1 MIXING SCHEME WITH 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1269244 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5746737 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2984018 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.459448 ------- CmN.scf0 -------- --------- :ITE059: 59. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67448E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.68902E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9595250E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9595250E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6247590E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6247590E-04 :DEN : DENSITY INTEGRALS = -23066.462716 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82199 -2.82199 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.04907 -2.82199 -1.22708 v5,v5c,v5x -4.04907 -2.82199 -1.22708 :VZERY:v0,v0c,v0x -0.80817 0.00000 -0.80817 v5,v5c,v5x -0.80817 0.00000 -0.80817 :VZERX:v0,v0c,v0x -0.80817 0.00000 -0.80817 v5,v5c,v5x -0.80817 0.00000 -0.80817 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9210 E(BOTTOM)= -2.961 E(TOP)= -2.881 LOCAL ORBITAL :E1_0001: E( 1)= -0.7700 E(BOTTOM)= -0.990 E(TOP)= -0.550 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6875 E(BOTTOM)= 0.605 E(TOP)= 0.770 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.320 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9193963 -0.7080644 -0.7080644 -0.7080644 -0.3535430 :EIG00006: 0.5008065 0.5008065 0.5008065 0.6471950 0.7233852 :EIG00011: 0.7233852 0.7233852 0.8066260 0.8265136 0.8265136 :EIG00016: 0.8265136 0.8604631 0.8604631 0.8604631 1.0552856 :EIG00021: 1.0552856 1.5292271 2.5585114 2.5585114 2.5585114 :EIG00026: 2.6641609 2.6641609 2.6641609 2.8668974 2.8668974 :EIG00031: 2.8668974 2.9353437 3.0055822 3.0055822 3.7909252 :EIG00036: 3.7909252 3.8026187 3.8026187 3.8026187 4.1460594 :EIG00041: 4.2991217 4.2991217 4.2991217 4.3325998 4.3325998 :EIG00046: 4.3325998 4.5508000 4.5508000 4.5508000 4.7211698 :EIG00051: 4.7211698 4.7211698 4.7396725 4.7396725 4.9130222 :EIG00056: 4.9291387 4.9291387 4.9291387 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9193963 -2.9193963 -1.3919686 -1.3919686 -0.5097277 -0.5097277 -0.5097277 -0.5097277 -0.3535430 -0.3535430 0.4964387 0.4964387 0.4964387 0.4964387 0.4994578 0.4994578 0.6216826 0.6216826 0.7161892 0.7161892 0.7161892 0.7161892 0.7332170 0.7332170 0.8066260 0.8066260 0.8310558 0.8310558 0.8310558 0.8310558 0.8478880 0.8478880 0.8478880 0.8478880 0.8547506 0.8547506 0.8782779 0.8782779 1.0579278 1.0579278 1.0579278 1.0579278 1.5299786 1.5299786 2.4466703 2.4466703 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.428232 0.532052 1.00000000 :BAN00015: 15 0.433914 0.591842 1.00000000 :BAN00016: 16 0.433914 0.591842 1.00000000 :BAN00017: 17 0.613959 0.634874 1.00000000 :BAN00018: 18 0.613959 0.634874 1.00000000 :BAN00019: 19 0.636144 0.716189 1.00000000 :BAN00020: 20 0.636144 0.716189 1.00000000 :BAN00021: 21 0.642285 0.716189 1.00000000 :BAN00022: 22 0.642285 0.716189 1.00000000 :BAN00023: 23 0.712632 0.733217 0.50000000 :BAN00024: 24 0.712632 0.733217 0.50000000 :BAN00025: 25 0.733318 0.806626 0.00000000 :BAN00026: 26 0.733318 0.806626 0.00000000 :BAN00027: 27 0.738241 0.831056 0.00000000 :BAN00028: 28 0.738241 0.831056 0.00000000 :BAN00029: 29 0.757712 0.831056 0.00000000 Energy to separate low and high energystates: 0.23419 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.22321 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.58781 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.740497 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2642 6.0956 0.9243 7.4044 0.0000 0.0000 0.0000 0.5960 0.3571 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0402 -2.8562 5.7850 -0.8442 0.0918 -0.2965 0.0375 -0.2779 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: 0.2240 0.4254 0.3106 0.4742 0.8325 0.4575 7.3669 0.6731 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.183453 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4680 2.6965 0.0154 0.0029 0.0000 0.0000 0.0000 0.0110 0.0072 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4397 -0.2874 0.0407 -0.5816 0.0047 -0.6788 0.0010 -0.7891 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0284 0.4869 2.6558 0.4573 0.0106 0.6198 0.0019 0.6194 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.627219835 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.173700495 Ry :2S 001: 2S -1793.657419292 Ry :2PP001: 2P* -1731.307521195 Ry :2P 001: 2P -1382.562270867 Ry :3S 001: 3S -458.190740440 Ry :3PP001: 3P* -429.952934024 Ry :3P 001: 3P -348.687975694 Ry :3DD001: 3D* -304.944959511 Ry :3D 001: 3D -288.888196172 Ry :4S 001: 4S -118.921396679 Ry :4PP001: 4P* -106.061519633 Ry :4P 001: 4P -84.416457785 Ry :4DD001: 4D* -64.248277612 Ry :4D 001: 4D -60.332373235 Ry :5S 001: 5S -26.164227680 Ry :5PP001: 5P* -21.014685079 Ry :5P 001: 5P -15.616192854 Ry :4FF001: 4F* -33.775347217 Ry :4F 001: 4F -32.718063721 Ry :5DD001: 5D* -8.122256523 Ry :5D 001: 5D -7.317387484 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.923223412 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5541.252587 0.000000 10497185.942238 10502727.194825 :RTO002: 2 9.195996 0.000000 199.717660 208.913656 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.0756206 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.7404039 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.1834525 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99948 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1269244 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5746737 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2984018 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1622002 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0969499 :DIS : CHARGE DISTANCE ( 0.1622002 for atom 1 spin 1) 0.1295751 :BIG check (qbig,qrms,qtot) 0.541D-01 0.945D-01 0.130D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.09969 DISTAN 0.0065035 :CHARG: CLM CHARGE TOTAL 16.89346 DISTAN 0.0383610 :REDuction and DMIX in Broyd: 0.8717 0.1743 :INFO : Dynamic rescale 0.595D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Reduction 0.1655 Expected 0.0038 Next 0.0140 All 0.1661 :INFO : Bounds 0.704D-01 0.200D+00 0.713D+01 0.704D-01 :DIRM : MEMORY 8/8 RESCALE 5.954 RED 0.165 PRED 0.004 NEXT 0.014 :INFO : DMIXM and Projections 0.704D-01 0.140D-01 :DIRP : |BROYD|= 0.138D-01 |PRATT|= 0.200D-01 ANGLE= 96.6 DEGREES :DIRB : |BROYD|= 0.279D-01 |PRATT|= 0.121D+00 ANGLE= 133.4 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1286094 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5719475 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2994430 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.842569 ------- CmN.scf0 -------- --------- :ITE060: 60. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67476E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.68991E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9616229E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9616229E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6189492E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6189492E-04 :DEN : DENSITY INTEGRALS = -23066.223216 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82244 -2.82244 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.04967 -2.82244 -1.22723 v5,v5c,v5x -4.04967 -2.82244 -1.22723 :VZERY:v0,v0c,v0x -0.80824 0.00000 -0.80824 v5,v5c,v5x -0.80824 0.00000 -0.80824 :VZERX:v0,v0c,v0x -0.80824 0.00000 -0.80824 v5,v5c,v5x -0.80824 0.00000 -0.80824 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9230 E(BOTTOM)= -2.963 E(TOP)= -2.883 LOCAL ORBITAL :E1_0001: E( 1)= -0.7710 E(BOTTOM)= -0.990 E(TOP)= -0.552 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6850 E(BOTTOM)= 0.600 E(TOP)= 0.770 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.320 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9209629 -0.7092095 -0.7092095 -0.7092095 -0.3528276 :EIG00006: 0.5007824 0.5007824 0.5007824 0.6456754 0.7215753 :EIG00011: 0.7215753 0.7215753 0.8067942 0.8255438 0.8255438 :EIG00016: 0.8255438 0.8601791 0.8601791 0.8601791 1.0549077 :EIG00021: 1.0549077 1.5290742 2.5589098 2.5589098 2.5589098 :EIG00026: 2.6638819 2.6638819 2.6638819 2.8667594 2.8667594 :EIG00031: 2.8667594 2.9353152 3.0053537 3.0053537 3.7909511 :EIG00036: 3.7909511 3.8031139 3.8031139 3.8031139 4.1460286 :EIG00041: 4.2992111 4.2992111 4.2992111 4.3324488 4.3324488 :EIG00046: 4.3324488 4.5505656 4.5505656 4.5505656 4.7212491 :EIG00051: 4.7212491 4.7212491 4.7397252 4.7397252 4.9133832 :EIG00056: 4.9292760 4.9292760 4.9292760 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9209629 -2.9209629 -1.3933795 -1.3933795 -0.5107824 -0.5107824 -0.5107824 -0.5107824 -0.3528276 -0.3528276 0.4962347 0.4962347 0.4962347 0.4962347 0.4996282 0.4996282 0.6200645 0.6200645 0.7146502 0.7146502 0.7146502 0.7146502 0.7315044 0.7315044 0.8067942 0.8067942 0.8299790 0.8299790 0.8299790 0.8299790 0.8475872 0.8475872 0.8475872 0.8475872 0.8536135 0.8536135 0.8780118 0.8780118 1.0575565 1.0575565 1.0575565 1.0575565 1.5298218 1.5298218 2.4464941 2.4464941 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.428739 0.531726 1.00000000 :BAN00015: 15 0.434442 0.592110 1.00000000 :BAN00016: 16 0.434442 0.592110 1.00000000 :BAN00017: 17 0.613659 0.633290 1.00000000 :BAN00018: 18 0.613659 0.633290 1.00000000 :BAN00019: 19 0.634407 0.714650 1.00000000 :BAN00020: 20 0.634407 0.714650 1.00000000 :BAN00021: 21 0.640578 0.714650 1.00000000 :BAN00022: 22 0.640578 0.714650 1.00000000 :BAN00023: 23 0.711204 0.731504 0.50000000 :BAN00024: 24 0.711204 0.731504 0.50000000 :BAN00025: 25 0.731716 0.806794 0.00000000 :BAN00026: 26 0.731716 0.806794 0.00000000 :BAN00027: 27 0.736565 0.829979 0.00000000 :BAN00028: 28 0.736565 0.829979 0.00000000 :BAN00029: 29 0.756008 0.829979 0.00000000 Energy to separate low and high energystates: 0.23451 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.22168 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.50899 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 18.133981 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2507 5.9436 0.6601 9.2402 0.0000 0.0000 0.0000 0.4727 0.2183 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0403 -2.8577 5.7856 -0.8453 0.0919 -0.2958 0.0376 -0.2772 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: 0.2104 0.4188 0.1580 0.4777 0.5682 0.4450 9.2027 0.6384 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.203092 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4604 1.7253 0.0137 0.0030 0.0000 0.0000 0.0000 0.0104 0.0060 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4392 -0.2866 0.0406 -0.5825 0.0047 -0.6800 0.0010 -0.7895 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0212 0.5323 1.6847 0.4459 0.0089 0.6419 0.0020 0.6213 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.011965671 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.176941153 Ry :2S 001: 2S -1793.660715645 Ry :2PP001: 2P* -1731.310806740 Ry :2P 001: 2P -1382.565566999 Ry :3S 001: 3S -458.193978070 Ry :3PP001: 3P* -429.956184279 Ry :3P 001: 3P -348.691187266 Ry :3DD001: 3D* -304.948214504 Ry :3D 001: 3D -288.891442484 Ry :4S 001: 4S -118.924232132 Ry :4PP001: 4P* -106.064361088 Ry :4P 001: 4P -84.419229725 Ry :4DD001: 4D* -64.251065086 Ry :4D 001: 4D -60.335142705 Ry :5S 001: 5S -26.166744359 Ry :5PP001: 5P* -21.017183156 Ry :5P 001: 5P -15.618619867 Ry :4FF001: 4F* -33.778166234 Ry :4F 001: 4F -32.720872948 Ry :5DD001: 5D* -8.124598776 Ry :5D 001: 5D -7.319698067 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.922101802 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5529.600078 0.000000 10497186.588088 10502716.188166 :RTO002: 2 9.130288 0.000000 199.718058 208.848346 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.6625679 :NTO001: TOTAL CHARGE IN SPHERE 1 = 96.1338879 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.2030913 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99955 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1286094 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5719475 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2994430 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 1.5192892 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.9252247 :DIS : CHARGE DISTANCE ( 1.5192892 for atom 1 spin 1) 1.2222569 :BIG check (qbig,qrms,qtot) 0.506D+00 0.889D+00 0.122D+01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.09728 DISTAN 0.0615814 :CHARG: CLM CHARGE TOTAL 16.89343 DISTAN 0.3610616 :REDuction and DMIX in Broyd: 0.1868 0.0374 :INFO : Dynamic rescale 0.595D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Reduction 9.4407 Expected 0.0140 Next 0.0048 All 9.4138 :INFO : Bounds 0.352D-01 0.200D+00 0.207D+02 0.352D-01 :DIRM : MEMORY 8/8 RESCALE 5.946 RED 9.441 PRED 0.014 NEXT 0.005 :INFO : DMIXM and Projections 0.352D-01 0.483D-02 :DIRP : |BROYD|= 0.277D-01 |PRATT|= 0.948D-01 ANGLE= 82.2 DEGREES :DIRB : |BROYD|= 0.425D-01 |PRATT|= 0.570D+00 ANGLE= 57.3 DEGREES MSEC1 MIXING SCHEME WITH 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1269695 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5748338 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2981967 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.209288 ------- CmN.scf0 -------- --------- :ITE061: 61. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67464E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.68893E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9568512E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9568512E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6305741E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6305741E-04 :DEN : DENSITY INTEGRALS = -23066.526140 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82319 -2.82319 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.05033 -2.82319 -1.22713 v5,v5c,v5x -4.05033 -2.82319 -1.22713 :VZERY:v0,v0c,v0x -0.80827 0.00000 -0.80827 v5,v5c,v5x -0.80827 0.00000 -0.80827 :VZERX:v0,v0c,v0x -0.80827 0.00000 -0.80827 v5,v5c,v5x -0.80827 0.00000 -0.80827 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9210 E(BOTTOM)= -2.961 E(TOP)= -2.881 LOCAL ORBITAL :E1_0001: E( 1)= -0.7700 E(BOTTOM)= -0.990 E(TOP)= -0.550 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6875 E(BOTTOM)= 0.605 E(TOP)= 0.770 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.320 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9188219 -0.7075706 -0.7075706 -0.7075706 -0.3535271 :EIG00006: 0.5009959 0.5009959 0.5009959 0.6477144 0.7239737 :EIG00011: 0.7239737 0.7239737 0.8068040 0.8269160 0.8269160 :EIG00016: 0.8269160 0.8607629 0.8607629 0.8607629 1.0556090 :EIG00021: 1.0556090 1.5295426 2.5587624 2.5587624 2.5587624 :EIG00026: 2.6644620 2.6644620 2.6644620 2.8671815 2.8671815 :EIG00031: 2.8671815 2.9355878 3.0058835 3.0058835 3.7911507 :EIG00036: 3.7911507 3.8028950 3.8028950 3.8028950 4.1463293 :EIG00041: 4.2993311 4.2993311 4.2993311 4.3329041 4.3329041 :EIG00046: 4.3329041 4.5511263 4.5511263 4.5511263 4.7213909 :EIG00051: 4.7213909 4.7213909 4.7398914 4.7398914 4.9131429 :EIG00056: 4.9293295 4.9293295 4.9293295 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9188219 -2.9188219 -1.3914214 -1.3914214 -0.5092525 -0.5092525 -0.5092525 -0.5092525 -0.3535271 -0.3535271 0.4966681 0.4966681 0.4966681 0.4966681 0.4996035 0.4996035 0.6222226 0.6222226 0.7167172 0.7167172 0.7167173 0.7167173 0.7337852 0.7337852 0.8068040 0.8068040 0.8314824 0.8314824 0.8314824 0.8314824 0.8481925 0.8481925 0.8481925 0.8481925 0.8551912 0.8551912 0.8785728 0.8785728 1.0582494 1.0582494 1.0582494 1.0582494 1.5302946 1.5302946 2.4469935 2.4469935 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.428310 0.532308 1.00000000 :BAN00015: 15 0.433986 0.591964 1.00000000 :BAN00016: 16 0.433986 0.591964 1.00000000 :BAN00017: 17 0.614230 0.635440 1.00000000 :BAN00018: 18 0.614230 0.635440 1.00000000 :BAN00019: 19 0.636723 0.716717 1.00000000 :BAN00020: 20 0.636723 0.716717 1.00000000 :BAN00021: 21 0.642860 0.716717 1.00000000 :BAN00022: 22 0.642860 0.716717 1.00000000 :BAN00023: 23 0.713130 0.733785 0.50000000 :BAN00024: 24 0.713130 0.733785 0.50000000 :BAN00025: 25 0.733876 0.806804 0.00000000 :BAN00026: 26 0.733876 0.806804 0.00000000 :BAN00027: 27 0.738811 0.831482 0.00000000 :BAN00028: 28 0.738811 0.831482 0.00000000 :BAN00029: 29 0.758279 0.831482 0.00000000 Energy to separate low and high energystates: 0.23432 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.22374 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.57753 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.855899 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2637 6.0832 0.9021 7.5558 0.0000 0.0000 0.0000 0.5877 0.3432 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0402 -2.8557 5.7848 -0.8437 0.0918 -0.2965 0.0375 -0.2778 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: 0.2235 0.4159 0.2984 0.4741 0.8103 0.4572 7.5183 0.6704 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.100566 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4678 2.6141 0.0151 0.0029 0.0000 0.0000 0.0000 0.0109 0.0070 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4398 -0.2874 0.0408 -0.5812 0.0047 -0.6784 0.0010 -0.7888 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0280 0.4881 2.5733 0.4567 0.0104 0.6250 0.0019 0.6202 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.585185680 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.172705051 Ry :2S 001: 2S -1793.656492998 Ry :2PP001: 2P* -1731.306575480 Ry :2P 001: 2P -1382.561344180 Ry :3S 001: 3S -458.189943028 Ry :3PP001: 3P* -429.952123684 Ry :3P 001: 3P -348.687192396 Ry :3DD001: 3D* -304.944147646 Ry :3D 001: 3D -288.887392366 Ry :4S 001: 4S -118.920768926 Ry :4PP001: 4P* -106.060888515 Ry :4P 001: 4P -84.415847527 Ry :4DD001: 4D* -64.247661655 Ry :4D 001: 4D -60.331762564 Ry :5S 001: 5S -26.163633052 Ry :5PP001: 5P* -21.014085643 Ry :5P 001: 5P -15.615578662 Ry :4FF001: 4F* -33.774726471 Ry :4F 001: 4F -32.717445907 Ry :5DD001: 5D* -8.121632705 Ry :5D 001: 5D -7.316760800 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.923223693 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5540.172215 0.000000 10497185.702391 10502725.874606 :RTO002: 2 9.193761 0.000000 199.717558 208.911319 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.0431081 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.8558055 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.1005660 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99948 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1269695 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5748338 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2981967 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2711073 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1666613 :DIS : CHARGE DISTANCE ( 0.2711073 for atom 1 spin 1) 0.2188843 :BIG check (qbig,qrms,qtot) 0.904D-01 0.159D+00 0.219D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.10521 DISTAN 0.0111486 :CHARG: CLM CHARGE TOTAL 16.89347 DISTAN 0.0647033 :REDuction and DMIX in Broyd: 0.7455 0.1491 :INFO : Dynamic rescale 0.594D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Reduction 0.1801 Expected 0.0048 Next 0.0119 All 0.1793 :INFO : Bounds 0.704D-01 0.200D+00 0.839D+01 0.704D-01 :DIRM : MEMORY 8/8 RESCALE 5.943 RED 0.180 PRED 0.005 NEXT 0.012 :INFO : DMIXM and Projections 0.704D-01 0.119D-01 :DIRP : |BROYD|= 0.133D-01 |PRATT|= 0.343D-01 ANGLE= 97.3 DEGREES :DIRB : |BROYD|= 0.206D-01 |PRATT|= 0.204D+00 ANGLE= 121.8 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1277684 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5734263 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2988052 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.809245 ------- CmN.scf0 -------- --------- :ITE062: 62. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67471E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.68945E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9594933E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9594933E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6251804E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6251804E-04 :DEN : DENSITY INTEGRALS = -23066.400023 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82281 -2.82281 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.04990 -2.82281 -1.22709 v5,v5c,v5x -4.04990 -2.82281 -1.22709 :VZERY:v0,v0c,v0x -0.80824 0.00000 -0.80824 v5,v5c,v5x -0.80824 0.00000 -0.80824 :VZERX:v0,v0c,v0x -0.80824 0.00000 -0.80824 v5,v5c,v5x -0.80824 0.00000 -0.80824 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9220 E(BOTTOM)= -2.962 E(TOP)= -2.882 LOCAL ORBITAL :E1_0001: E( 1)= -0.7710 E(BOTTOM)= -0.990 E(TOP)= -0.552 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6875 E(BOTTOM)= 0.605 E(TOP)= 0.770 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.320 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9198426 -0.7083537 -0.7083537 -0.7083537 -0.3531597 :EIG00006: 0.5009258 0.5009258 0.5009258 0.6467404 0.7228398 :EIG00011: 0.7228398 0.7228398 0.8068142 0.8262851 0.8262851 :EIG00016: 0.8262851 0.8604855 0.8604855 0.8604855 1.0552826 :EIG00021: 1.0552826 1.5292038 2.5586533 2.5586533 2.5586533 :EIG00026: 2.6641930 2.6641930 2.6641930 2.8669923 2.8669923 :EIG00031: 2.8669923 2.9354723 3.0056361 3.0056361 3.7910825 :EIG00036: 3.7910825 3.8027296 3.8027296 3.8027296 4.1462013 :EIG00041: 4.2992911 4.2992911 4.2992911 4.3326921 4.3326921 :EIG00046: 4.3326921 4.5508618 4.5508618 4.5508618 4.7213403 :EIG00051: 4.7213403 4.7213403 4.7398178 4.7398178 4.9132648 :EIG00056: 4.9293154 4.9293154 4.9293154 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9198426 -2.9198426 -1.3923676 -1.3923676 -0.5099813 -0.5099813 -0.5099813 -0.5099813 -0.3531597 -0.3531597 0.4964932 0.4964932 0.4964932 0.4964932 0.4996469 0.4996469 0.6211949 0.6211949 0.7157421 0.7157421 0.7157421 0.7157421 0.7327035 0.7327035 0.8068142 0.8068142 0.8307869 0.8307869 0.8307869 0.8307869 0.8479047 0.8479047 0.8479047 0.8479047 0.8544642 0.8544642 0.8783065 0.8783065 1.0579269 1.0579269 1.0579269 1.0579269 1.5299542 1.5299542 2.4467147 2.4467147 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.428542 0.532058 1.00000000 :BAN00015: 15 0.434232 0.592063 1.00000000 :BAN00016: 16 0.434232 0.592063 1.00000000 :BAN00017: 17 0.614021 0.634403 1.00000000 :BAN00018: 18 0.614021 0.634403 1.00000000 :BAN00019: 19 0.635633 0.715742 1.00000000 :BAN00020: 20 0.635633 0.715742 1.00000000 :BAN00021: 21 0.641786 0.715742 1.00000000 :BAN00022: 22 0.641786 0.715742 1.00000000 :BAN00023: 23 0.712218 0.732704 0.50000000 :BAN00024: 24 0.712218 0.732704 0.50000000 :BAN00025: 25 0.732862 0.806814 0.00000000 :BAN00026: 26 0.732862 0.806814 0.00000000 :BAN00027: 27 0.737754 0.830787 0.00000000 :BAN00028: 28 0.737754 0.830787 0.00000000 :BAN00029: 29 0.757207 0.830787 0.00000000 Energy to separate low and high energystates: 0.23443 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.22276 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.59536 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.625669 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2652 6.1092 0.9502 7.2483 0.0000 0.0000 0.0000 0.6016 0.3774 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0402 -2.8566 5.7852 -0.8445 0.0918 -0.2962 0.0376 -0.2775 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: 0.2250 0.4240 0.3239 0.4695 0.8584 0.4609 7.2108 0.6763 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.262367 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4684 2.7747 0.0157 0.0029 0.0000 0.0000 0.0000 0.0110 0.0075 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4395 -0.2870 0.0407 -0.5818 0.0047 -0.6792 0.0010 -0.7891 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0289 0.4797 2.7341 0.4582 0.0110 0.6130 0.0019 0.6183 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.654534373 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.174258335 Ry :2S 001: 2S -1793.658075113 Ry :2PP001: 2P* -1731.308152615 Ry :2P 001: 2P -1382.562926960 Ry :3S 001: 3S -458.191515575 Ry :3PP001: 3P* -429.953700305 Ry :3P 001: 3P -348.688756062 Ry :3DD001: 3D* -304.945725715 Ry :3D 001: 3D -288.888967792 Ry :4S 001: 4S -118.922208725 Ry :4PP001: 4P* -106.062330458 Ry :4P 001: 4P -84.417271508 Ry :4DD001: 4D* -64.249090908 Ry :4D 001: 4D -60.333187619 Ry :5S 001: 5S -26.165040434 Ry :5PP001: 5P* -21.015490968 Ry :5P 001: 5P -15.616973424 Ry :4FF001: 4F* -33.776168010 Ry :4F 001: 4F -32.718884877 Ry :5DD001: 5D* -8.123003552 Ry :5D 001: 5D -7.318122063 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.922646689 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5542.087932 0.000000 10497185.818654 10502727.906586 :RTO002: 2 9.198787 0.000000 199.717794 208.916580 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.1115349 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.6255758 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2623671 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99948 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1277684 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5734263 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2988052 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0511422 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0307538 :DIS : CHARGE DISTANCE ( 0.0511422 for atom 1 spin 1) 0.0409480 :BIG check (qbig,qrms,qtot) 0.170D-01 0.298D-01 0.409D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.10264 DISTAN 0.0020904 :CHARG: CLM CHARGE TOTAL 16.89345 DISTAN 0.0120854 :REDuction and DMIX in Broyd: 1.0214 0.2000 :INFO : Dynamic rescale 0.594D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Reduction 0.1871 Expected 0.0119 Next 0.0269 All 0.1868 :INFO : Bounds 0.141D+00 0.200D+00 0.372D+01 0.141D+00 :DIRM : MEMORY 8/8 RESCALE 5.935 RED 0.187 PRED 0.012 NEXT 0.027 :INFO : DMIXM and Projections 0.141D+00 0.269D-01 :DIRP : |BROYD|= 0.202D-02 |PRATT|= 0.128D-01 ANGLE= 81.5 DEGREES :DIRB : |BROYD|= 0.255D-02 |PRATT|= 0.763D-01 ANGLE= 104.9 DEGREES MSEC1 MIXING SCHEME WITH 0.141 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1278835 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5732694 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2988471 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.866140 ------- CmN.scf0 -------- --------- :ITE063: 63. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.52611 9.52611 9.52611 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 216.11614 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.67474E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.68947E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9593091E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9593091E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6253614E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6253614E-04 :DEN : DENSITY INTEGRALS = -23066.388563 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.82294 -2.82294 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.05005 -2.82294 -1.22711 v5,v5c,v5x -4.05005 -2.82294 -1.22711 :VZERY:v0,v0c,v0x -0.80826 0.00000 -0.80826 v5,v5c,v5x -0.80826 0.00000 -0.80826 :VZERX:v0,v0c,v0x -0.80826 0.00000 -0.80826 v5,v5c,v5x -0.80826 0.00000 -0.80826 ------- CmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cm :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9220 E(BOTTOM)= -2.962 E(TOP)= -2.882 LOCAL ORBITAL :E1_0001: E( 1)= -0.7710 E(BOTTOM)= -0.990 E(TOP)= -0.552 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6875 E(BOTTOM)= 0.605 E(TOP)= 0.770 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1500 E(BOTTOM)= -1.320 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 556LOs: 25 RKM= 8.92 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9198810 -0.7083763 -0.7083763 -0.7083763 -0.3531206 :EIG00006: 0.5009395 0.5009395 0.5009395 0.6467033 0.7227895 :EIG00011: 0.7227895 0.7227895 0.8068364 0.8262630 0.8262630 :EIG00016: 0.8262630 0.8604939 0.8604939 0.8604939 1.0552851 :EIG00021: 1.0552851 1.5292020 2.5586711 2.5586711 2.5586711 :EIG00026: 2.6642010 2.6642010 2.6642010 2.8670044 2.8670044 :EIG00031: 2.8670044 2.9354830 3.0056460 3.0056460 3.7910981 :EIG00036: 3.7910981 3.8027439 3.8027439 3.8027439 4.1462195 :EIG00041: 4.2993095 4.2993095 4.2993095 4.3327064 4.3327064 :EIG00046: 4.3327064 4.5508733 4.5508733 4.5508733 4.7213579 :EIG00051: 4.7213579 4.7213579 4.7398356 4.7398356 4.9132878 :EIG00056: 4.9293352 4.9293352 4.9293352 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.42000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 122 WEIGHT= 1.00 EIGENVALUES ARE: -2.9198810 -2.9198810 -1.3923991 -1.3923991 -0.5100009 -0.5100009 -0.5100009 -0.5100009 -0.3531206 -0.3531206 0.4965006 0.4965006 0.4965006 0.4965006 0.4996674 0.4996674 0.6211534 0.6211534 0.7157011 0.7157011 0.7157011 0.7157011 0.7326574 0.7326574 0.8068364 0.8068364 0.8307615 0.8307615 0.8307615 0.8307615 0.8479126 0.8479126 0.8479126 0.8479126 0.8544366 0.8544366 0.8783155 0.8783155 1.0579297 1.0579297 1.0579297 1.0579297 1.5299523 1.5299523 2.4467202 2.4467202 ******************************************************** ------- CmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.428575 0.532062 1.00000000 :BAN00015: 15 0.434265 0.592087 1.00000000 :BAN00016: 16 0.434265 0.592087 1.00000000 :BAN00017: 17 0.614032 0.634361 1.00000000 :BAN00018: 18 0.614032 0.634361 1.00000000 :BAN00019: 19 0.635584 0.715701 1.00000000 :BAN00020: 20 0.635584 0.715701 1.00000000 :BAN00021: 21 0.641738 0.715701 1.00000000 :BAN00022: 22 0.641738 0.715701 1.00000000 :BAN00023: 23 0.712182 0.732657 0.50000000 :BAN00024: 24 0.712182 0.732657 0.50000000 :BAN00025: 25 0.732818 0.806836 0.00000000 :BAN00026: 26 0.732818 0.806836 0.00000000 :BAN00027: 27 0.737708 0.830761 0.00000000 :BAN00028: 28 0.737708 0.830761 0.00000000 :BAN00029: 29 0.757160 0.830761 0.00000000 Energy to separate low and high energystates: 0.23446 :NLDA : NUMBER OF ELECTRONS = 23.000 :FLDA : F E R M I - ENERGY = 1.22272 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY = 0.59478 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.620454 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2654 6.1092 0.9510 7.2419 0.0000 0.0000 0.0000 0.6026 0.3774 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0402 -2.8567 5.7853 -0.8445 0.0918 -0.2961 0.0376 -0.2774 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: 0.2252 0.4248 0.3240 0.4693 0.8592 0.4611 7.2043 0.6775 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.266561 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4684 2.7789 0.0157 0.0029 0.0000 0.0000 0.0000 0.0110 0.0075 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4395 -0.2869 0.0407 -0.5818 0.0047 -0.6792 0.0010 -0.7891 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0289 0.4901 2.7382 0.4578 0.0110 0.6125 0.0019 0.6186 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 23.000000 :SUM : SUM OF EIGENVALUES = -7.637035883 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmN.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9453.174458190 Ry :2S 001: 2S -1793.658275975 Ry :2PP001: 2P* -1731.308353347 Ry :2P 001: 2P -1382.563127619 Ry :3S 001: 3S -458.191703692 Ry :3PP001: 3P* -429.953890111 Ry :3P 001: 3P -348.688941251 Ry :3DD001: 3D* -304.945916133 Ry :3D 001: 3D -288.889157030 Ry :4S 001: 4S -118.922352625 Ry :4PP001: 4P* -106.062475011 Ry :4P 001: 4P -84.417407596 Ry :4DD001: 4D* -64.249228667 Ry :4D 001: 4D -60.333323090 Ry :5S 001: 5S -26.165137847 Ry :5PP001: 5P* -21.015586179 Ry :5P 001: 5P -15.617060463 Ry :4FF001: 4F* -33.776308501 Ry :4F 001: 4F -32.719024191 Ry :5DD001: 5D* -8.123083718 Ry :5D 001: 5D -7.318199680 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.922553554 Ry ------- CmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5542.357631 0.000000 10497185.908656 10502728.266287 :RTO002: 2 9.199218 0.000000 199.717751 208.916970 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.1125566 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.6203602 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2665608 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99948 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1278835 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5732694 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2988471 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0464783 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0272502 :DIS : CHARGE DISTANCE ( 0.0464783 for atom 1 spin 1) 0.0368643 :BIG check (qbig,qrms,qtot) 0.155D-01 0.269D-01 0.369D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.10276 DISTAN 0.0018542 :CHARG: CLM CHARGE TOTAL 16.89345 DISTAN 0.0109267 :REDuction and DMIX in Broyd: 1.0289 0.2000 :INFO : Dynamic rescale 0.594D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Reduction 0.8956 Expected 0.0269 Next 0.0279 All 0.9036 :INFO : Bounds 0.156D+00 0.200D+00 0.358D+01 0.156D+00 :DIRM : MEMORY 8/8 RESCALE 5.938 RED 0.896 PRED 0.027 NEXT 0.028 :INFO : DMIXM and Projections 0.156D+00 0.279D-01 :DIRP : |BROYD|= 0.148D-02 |PRATT|= 0.126D-01 ANGLE= 83.8 DEGREES :DIRB : |BROYD|= 0.174D-02 |PRATT|= 0.763D-01 ANGLE= 97.6 DEGREES MSEC1 MIXING SCHEME WITH 0.156 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1278998 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5731922 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2989080 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.848357