------- CmC.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54538E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85455E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1154307E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1154307E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1281967E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1281967E-02 :DEN : DENSITY INTEGRALS = -23054.112162 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.67652 -3.67652 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.05019 -3.67652 -1.37367 v5,v5c,v5x -5.05019 -3.67652 -1.37367 :VZERY:v0,v0c,v0x -0.87281 0.00000 -0.87281 v5,v5c,v5x -0.87281 0.00000 -0.87281 :VZERX:v0,v0c,v0x -0.87281 0.00000 -0.87281 v5,v5c,v5x -0.87281 0.00000 -0.87281 ------- CmC.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)= -2.8430 E(BOTTOM)= -3.070 E(TOP)= -2.616 LOCAL ORBITAL :E1_0001: E( 1)= -0.6010 E(BOTTOM)= -1.232 E(TOP)= 0.030 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7750 E(BOTTOM)= 0.570 E(TOP)= 0.980 APW+lo :E2_0001: E( 2)= 0.5800 E(BOTTOM)= 0.580 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5200 E(BOTTOM)= -0.520 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.8097706 -0.5739685 -0.5739685 -0.5739685 0.0308754 :EIG00006: 0.6834299 0.6834299 0.6834299 0.7518471 0.8203007 :EIG00011: 0.8203007 0.8203007 1.0154925 1.0154925 1.0154925 :EIG00016: 1.0508293 1.0508293 1.0508293 1.2027280 1.2027280 :EIG00021: 1.2202780 1.6825908 2.7820064 2.7820064 2.7820064 :EIG00026: 2.8075496 2.8075496 2.8075496 3.1413477 3.1413477 :EIG00031: 3.2275765 3.3445250 3.3445250 3.3445250 3.7262533 :EIG00036: 3.7262533 3.7262533 3.8349382 3.8349382 4.3828875 :EIG00041: 4.3828875 4.3828875 4.4300734 4.4300734 4.4300734 :EIG00046: 4.5587149 4.6739986 4.6739986 4.6739986 4.9748763 :EIG00051: 4.9748763 4.9788826 4.9788826 4.9788826 5.1439517 :EIG00056: 5.1549985 5.1582592 5.1582592 5.1582592 5.2214374 :EIG00061: 5.2214374 5.2214374 5.3661428 5.3661428 5.3661428 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.31000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.8097706 -2.8097706 -1.2686454 -1.2686454 -0.3722145 -0.3722145 -0.3722145 -0.3722145 0.0308754 0.0308754 0.6641662 0.6641662 0.6641662 0.6641662 0.6981055 0.6981055 0.7227902 0.7227902 0.8321443 0.8321443 0.8321443 0.8321443 0.8332640 0.8332640 1.0019682 1.0019682 1.0019682 1.0019682 1.0338832 1.0338832 1.0517381 1.0517381 1.0517381 1.0517381 1.0598323 1.0598323 1.2055099 1.2055099 1.2055099 1.2055099 1.2202780 1.2202780 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.652137 0.704813 1.00000000 :BAN00015: 15 0.660948 0.736113 1.00000000 :BAN00016: 16 0.660948 0.736113 1.00000000 :BAN00017: 17 0.722339 0.746902 1.00000000 :BAN00018: 18 0.722339 0.746902 1.00000000 :BAN00019: 19 0.732576 0.832144 0.99903353 :BAN00020: 20 0.732576 0.832144 0.99903353 :BAN00021: 21 0.746304 0.832144 0.99619638 :BAN00022: 22 0.746304 0.832144 0.99619638 :BAN00023: 23 0.824548 0.835300 0.00477009 :BAN00024: 24 0.824548 0.835300 0.00477009 :BAN00025: 25 0.836291 1.001968 0.00000000 :BAN00026: 26 0.836291 1.001968 0.00000000 :BAN00027: 27 0.838855 1.001968 0.00000000 :BAN00028: 28 0.838855 1.001968 0.00000000 :BAN00029: 29 0.860579 1.033883 0.00000000 Energy to separate low and high energystates: 0.42467 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.32539 :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 = 22.000 :FER : F E R M I - ENERGY = 0.78597 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.307427 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1030 5.5509 0.6975 6.9484 0.0000 0.0000 0.0000 0.4213 0.2925 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: 2.0055 -2.7498 5.3622 -0.7195 0.0799 0.1564 0.0307 0.1885 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: 0.0975 0.6283 0.1888 0.6622 0.6176 0.6575 6.9177 0.7780 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.028756 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5193 2.4010 0.0766 0.0227 0.0000 0.0000 0.0000 0.0540 0.0389 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: 1.4651 0.1354 0.0997 -0.3947 0.0264 -0.5668 0.0087 -0.6748 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: 0.0542 0.6615 2.3013 0.6504 0.0502 0.7328 0.0140 0.7365 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = -1.466168627 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.843335527 Ry :2S 001: 2S -1793.217051682 Ry :2PP001: 2P* -1730.823629741 Ry :2P 001: 2P -1382.279754948 Ry :3S 001: 3S -458.040437912 Ry :3PP001: 3P* -429.799650163 Ry :3P 001: 3P -348.583968503 Ry :3DD001: 3D* -304.862226574 Ry :3D 001: 3D -288.810675015 Ry :4S 001: 4S -118.824926494 Ry :4PP001: 4P* -105.970908612 Ry :4P 001: 4P -84.333256743 Ry :4DD001: 4D* -64.179927414 Ry :4D 001: 4D -60.264507399 Ry :5S 001: 5S -26.102956882 Ry :5PP001: 5P* -20.953978186 Ry :5P 001: 5P -15.548991887 Ry :4FF001: 4F* -33.721072130 Ry :4F 001: 4F -32.663700089 Ry :5DD001: 5D* -8.054773160 Ry :5D 001: 5D -7.247603353 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.560849756 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5650.385012 0.000000 10490745.727757 10496396.112769 :RTO002: 2 5.083354 0.000000 122.812993 127.896346 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.6632698 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.3066314 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.0287555 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7882822 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.9974669 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2142509 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2996657 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1420043 :DIS : CHARGE DISTANCE ( 0.2996657 for atom 1 spin 1) 0.2208350 :BIG check (qbig,qrms,qtot) 0.999D-01 0.166D+00 0.221D+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 9.50161 DISTAN 0.0067472 :CHARG: CLM CHARGE TOTAL 17.11718 DISTAN 0.0670076 :REDuction and DMIX in Broyd: 0.7430 0.1486 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7851905 :CTO001: TOTAL CHARGE IN SPHERE 1 = 93.0051960 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2096136 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.798126 ------- CmC.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54541E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85320E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1144450E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1144450E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1282146E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1282146E-02 :DEN : DENSITY INTEGRALS = -23055.080418 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.67410 -3.67410 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04771 -3.67410 -1.37360 v5,v5c,v5x -5.04771 -3.67410 -1.37360 :VZERY:v0,v0c,v0x -0.87261 0.00000 -0.87261 v5,v5c,v5x -0.87261 0.00000 -0.87261 :VZERX:v0,v0c,v0x -0.87261 0.00000 -0.87261 v5,v5c,v5x -0.87261 0.00000 -0.87261 ------- CmC.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)= -2.8375 E(BOTTOM)= -3.065 E(TOP)= -2.610 LOCAL ORBITAL :E1_0001: E( 1)= -0.5970 E(BOTTOM)= -1.228 E(TOP)= 0.034 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.575 E(TOP)= 0.985 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5220 E(BOTTOM)= -0.522 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.8044810 -0.5702602 -0.5702602 -0.5702602 0.0293789 :EIG00006: 0.6863339 0.6863339 0.6863339 0.7574868 0.8268500 :EIG00011: 0.8268500 0.8268500 1.0162990 1.0162990 1.0162990 :EIG00016: 1.0522362 1.0522362 1.0522362 1.2038257 1.2038257 :EIG00021: 1.2192704 1.6834880 2.7827947 2.7827947 2.7827947 :EIG00026: 2.8077427 2.8077427 2.8077427 3.1419766 3.1419766 :EIG00031: 3.2279175 3.3441031 3.3441031 3.3441031 3.7262654 :EIG00036: 3.7262654 3.7262654 3.8347202 3.8347202 4.3829514 :EIG00041: 4.3829514 4.3829514 4.4305763 4.4305763 4.4305763 :EIG00046: 4.5588408 4.6741014 4.6741014 4.6741014 4.9746156 :EIG00051: 4.9746156 4.9783496 4.9783496 4.9783496 5.1442634 :EIG00056: 5.1539018 5.1573650 5.1573650 5.1573650 5.2217457 :EIG00061: 5.2217457 5.2217457 5.3661211 5.3661211 5.3661211 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.30500000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.8044810 -2.8044810 -1.2640988 -1.2640988 -0.3687956 -0.3687956 -0.3687956 -0.3687956 0.0293789 0.0293789 0.6678410 0.6678410 0.6678410 0.6678410 0.7001645 0.7001645 0.7287938 0.7287938 0.8380672 0.8380672 0.8380672 0.8380672 0.8394619 0.8394619 1.0028263 1.0028263 1.0028263 1.0028263 1.0346358 1.0346358 1.0530569 1.0530569 1.0530569 1.0530569 1.0619786 1.0619786 1.2065858 1.2065858 1.2065858 1.2065858 1.2192704 1.2192704 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.651016 0.706800 1.00000000 :BAN00015: 15 0.659744 0.742484 1.00000000 :BAN00016: 16 0.659744 0.742484 1.00000000 :BAN00017: 17 0.728143 0.750310 1.00000000 :BAN00018: 18 0.728143 0.750310 1.00000000 :BAN00019: 19 0.738827 0.838067 0.99909445 :BAN00020: 20 0.738827 0.838067 0.99909445 :BAN00021: 21 0.752408 0.838067 0.99697338 :BAN00022: 22 0.752408 0.838067 0.99697338 :BAN00023: 23 0.830549 0.840562 0.00393218 :BAN00024: 24 0.830549 0.840562 0.00393218 :BAN00025: 25 0.841362 1.002826 0.00000000 :BAN00026: 26 0.841362 1.002826 0.00000000 :BAN00027: 27 0.844833 1.002826 0.00000000 :BAN00028: 28 0.844833 1.002826 0.00000000 :BAN00029: 29 0.866736 1.034636 0.00000000 Energy to separate low and high energystates: 0.42398 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.33129 :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 = 22.000 :FER : F E R M I - ENERGY = 0.78575 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.294358 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1029 5.5477 0.6929 6.9433 0.0000 0.0000 0.0000 0.4200 0.2891 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: 2.0052 -2.7448 5.3591 -0.7160 0.0795 0.1546 0.0302 0.1865 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0977 0.6237 0.1886 0.6658 0.6134 0.6587 6.9131 0.7830 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.042825 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5213 2.4128 0.0767 0.0228 0.0000 0.0000 0.0000 0.0543 0.0388 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: 1.4671 0.1335 0.1006 -0.3926 0.0265 -0.5637 0.0087 -0.6717 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: 0.0543 0.6622 2.3122 0.6515 0.0502 0.7381 0.0141 0.7406 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = -1.331821631 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.830200316 Ry :2S 001: 2S -1793.203877261 Ry :2PP001: 2P* -1730.810463660 Ry :2P 001: 2P -1382.266581737 Ry :3S 001: 3S -458.027448362 Ry :3PP001: 3P* -429.786627527 Ry :3P 001: 3P -348.571042679 Ry :3DD001: 3D* -304.849197177 Ry :3D 001: 3D -288.797668006 Ry :4S 001: 4S -118.812992510 Ry :4PP001: 4P* -105.958960251 Ry :4P 001: 4P -84.321533821 Ry :4DD001: 4D* -64.168169923 Ry :4D 001: 4D -60.252811824 Ry :5S 001: 5S -26.092739945 Ry :5PP001: 5P* -20.943896545 Ry :5P 001: 5P -15.539417443 Ry :4FF001: 4F* -33.709247916 Ry :4F 001: 4F -32.651908410 Ry :5DD001: 5D* -8.045707708 Ry :5D 001: 5D -7.238726657 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.565659579 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5646.584724 0.000000 10490742.608798 10496389.193522 :RTO002: 2 5.096106 0.000000 122.814419 127.910525 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.6622709 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.2935591 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.0428253 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7851905 :OTO001: TOTAL CHARGE IN SPHERE 1 = 93.0051960 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2096136 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2796457 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1283336 :DIS : CHARGE DISTANCE ( 0.2796457 for atom 1 spin 1) 0.2039897 :BIG check (qbig,qrms,qtot) 0.932D-01 0.154D+00 0.204D+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 9.50027 DISTAN 0.0062720 :CHARG: CLM CHARGE TOTAL 17.11729 DISTAN 0.0619989 :REDuction and DMIX in Broyd: 0.7650 0.1530 :INFO : Dynamic rescale 0.779D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9274 Expected 1.0000 Next 0.3561 All 0.9253 :INFO : Bounds 0.270D-01 0.200D+00 0.281D+00 0.270D-01 :DIRM : MEMORY 1/8 RESCALE 7.788 RED 0.927 PRED 1.000 NEXT 0.356 :INFO : DMIXM and Projections 0.270D-01 0.356D+00 :DIRP : |BROYD|= 0.105D+00 |PRATT|= 0.953D-02 ANGLE= 0.5 DEGREES :DIRB : |BROYD|= 0.821D+00 |PRATT|= 0.746D-01 ANGLE= 0.1 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7488895 :CTO001: TOTAL CHARGE IN SPHERE 1 = 93.0909506 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.1601599 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.730567 ------- CmC.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54557E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.83839E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1037678E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1037678E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1287786E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1287786E-02 :DEN : DENSITY INTEGRALS = -23065.619000 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.64612 -3.64612 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.01921 -3.64612 -1.37310 v5,v5c,v5x -5.01921 -3.64612 -1.37310 :VZERY:v0,v0c,v0x -0.87025 0.00000 -0.87025 v5,v5c,v5x -0.87025 0.00000 -0.87025 :VZERX:v0,v0c,v0x -0.87025 0.00000 -0.87025 v5,v5c,v5x -0.87025 0.00000 -0.87025 ------- CmC.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)= -2.7795 E(BOTTOM)= -3.012 E(TOP)= -2.547 LOCAL ORBITAL :E1_0001: E( 1)= -0.5530 E(BOTTOM)= -1.194 E(TOP)= 0.088 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6400 E(BOTTOM)= 0.640 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6050 E(BOTTOM)= 0.605 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5460 E(BOTTOM)= -0.546 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7465292 -0.5297838 -0.5297838 -0.5297838 0.0131357 :EIG00006: 0.7115055 0.7115055 0.7115055 0.8181032 0.8986447 :EIG00011: 0.8986447 0.8986447 1.0248314 1.0248314 1.0248314 :EIG00016: 1.0755666 1.0755666 1.0755666 1.2086527 1.2156544 :EIG00021: 1.2156544 1.7007479 2.7924077 2.7924077 2.7924077 :EIG00026: 2.8180344 2.8180344 2.8180344 3.1495159 3.1495159 :EIG00031: 3.2314752 3.3459158 3.3459158 3.3459158 3.7584580 :EIG00036: 3.7584580 3.7584580 3.8344843 3.8344843 4.3853660 :EIG00041: 4.3853660 4.3853660 4.4359678 4.4359678 4.4359678 :EIG00046: 4.5605181 4.6754978 4.6754978 4.6754978 4.9716123 :EIG00051: 4.9716123 4.9768013 4.9768013 4.9768013 5.1444152 :EIG00056: 5.1475759 5.1478035 5.1478035 5.1478035 5.2854368 :EIG00061: 5.2854368 5.2854368 5.4150449 5.4150449 5.4150449 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.25500000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.7465292 -2.7465292 -1.2143046 -1.2143046 -0.3315383 -0.3315383 -0.3315383 -0.3315383 0.0131357 0.0131357 0.7011959 0.7011959 0.7011959 0.7011959 0.7163036 0.7163036 0.7938132 0.7938132 0.9030357 0.9030357 0.9030357 0.9030357 0.9071925 0.9071925 1.0119443 1.0119443 1.0119443 1.0119443 1.0425622 1.0425622 1.0759152 1.0759152 1.0759152 1.0759152 1.0925667 1.0925667 1.2086527 1.2086527 1.2181783 1.2181783 1.2181783 1.2181783 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.638532 0.739084 1.00000000 :BAN00015: 15 0.646413 0.802346 1.00000000 :BAN00016: 16 0.646413 0.802346 1.00000000 :BAN00017: 17 0.779261 0.812941 1.00000000 :BAN00018: 18 0.779261 0.812941 1.00000000 :BAN00019: 19 0.807265 0.903036 0.99946981 :BAN00020: 20 0.807265 0.903036 0.99946981 :BAN00021: 21 0.816439 0.903036 0.99886673 :BAN00022: 22 0.816439 0.903036 0.99886673 :BAN00023: 23 0.895742 0.907193 0.00166346 :BAN00024: 24 0.895742 0.907193 0.00166346 :BAN00025: 25 0.906255 1.011944 0.00000000 :BAN00026: 26 0.906255 1.011944 0.00000000 :BAN00027: 27 0.909954 1.011944 0.00000000 :BAN00028: 28 0.909954 1.011944 0.00000000 :BAN00029: 29 0.934214 1.042562 0.00000000 Energy to separate low and high energystates: 0.41625 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.39594 :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 = 22.000 :FER : F E R M I - ENERGY = 0.78647 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.976317 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0977 5.5406 0.6693 6.6604 0.0000 0.0000 0.0000 0.4071 0.2776 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: 2.0021 -2.6903 5.3242 -0.6778 0.0761 0.1354 0.0255 0.1651 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: 0.0956 0.6400 0.2165 0.6778 0.5932 0.6677 6.6349 0.8418 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.300592 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5411 2.6434 0.0826 0.0242 0.0000 0.0000 0.0000 0.0580 0.0424 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: 1.4880 0.1138 0.1102 -0.3691 0.0278 -0.5297 0.0090 -0.6375 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: 0.0531 0.6614 2.5332 0.6577 0.0548 0.7855 0.0152 0.7854 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = 0.146401814 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.688723975 Ry :2S 001: 2S -1793.061680559 Ry :2PP001: 2P* -1730.668431402 Ry :2P 001: 2P -1382.124394903 Ry :3S 001: 3S -457.886772673 Ry :3PP001: 3P* -429.645634603 Ry :3P 001: 3P -348.431017419 Ry :3DD001: 3D* -304.708137090 Ry :3D 001: 3D -288.656823816 Ry :4S 001: 4S -118.683267570 Ry :4PP001: 4P* -105.829088438 Ry :4P 001: 4P -84.194013753 Ry :4DD001: 4D* -64.040279915 Ry :4D 001: 4D -60.125576875 Ry :5S 001: 5S -25.981034281 Ry :5PP001: 5P* -20.833643489 Ry :5P 001: 5P -15.434609308 Ry :4FF001: 4F* -33.580642421 Ry :4F 001: 4F -32.523642858 Ry :5DD001: 5D* -7.946424380 Ry :5D 001: 5D -7.141491381 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.616278767 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5596.779890 0.000000 10490710.222915 10496307.002806 :RTO002: 2 5.223273 0.000000 122.828460 128.051733 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7225424 :NTO001: TOTAL CHARGE IN SPHERE 1 = 92.9754823 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3005923 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99862 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7488895 :OTO001: TOTAL CHARGE IN SPHERE 1 = 93.0909506 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.1601599 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1459689 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1105082 :DIS : CHARGE DISTANCE ( 0.1459689 for atom 1 spin 1) 0.1282385 :BIG check (qbig,qrms,qtot) 0.487D-01 0.915D-01 0.128D+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 9.48186 DISTAN 0.0081631 :CHARG: CLM CHARGE TOTAL 17.11852 DISTAN 0.0405941 :REDuction and DMIX in Broyd: 0.8738 0.1748 :INFO : Dynamic rescale 0.675D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 1.0302 Expected 0.3561 Next 0.3224 All 0.6665 :INFO : Bounds 0.405D-01 0.200D+00 0.310D+00 0.405D-01 :DIRM : MEMORY 2/8 RESCALE 6.752 RED 1.030 PRED 0.356 NEXT 0.322 :INFO : DMIXM and Projections 0.405D-01 0.322D+00 :DIRP : |BROYD|= 0.379D-01 |PRATT|= 0.161D-01 ANGLE= 58.8 DEGREES :DIRB : |BROYD|= 0.345D+00 |PRATT|= 0.745D-01 ANGLE= 28.4 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7617401 :CTO001: TOTAL CHARGE IN SPHERE 1 = 93.0561707 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.1820892 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62793.993567 ------- CmC.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54534E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.84449E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1066000E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1066000E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1289357E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1289357E-02 :DEN : DENSITY INTEGRALS = -23061.062334 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65650 -3.65650 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.02996 -3.65650 -1.37346 v5,v5c,v5x -5.02996 -3.65650 -1.37346 :VZERY:v0,v0c,v0x -0.87114 0.00000 -0.87114 v5,v5c,v5x -0.87114 0.00000 -0.87114 :VZERX:v0,v0c,v0x -0.87114 0.00000 -0.87114 v5,v5c,v5x -0.87114 0.00000 -0.87114 ------- CmC.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)= -2.8040 E(BOTTOM)= -3.034 E(TOP)= -2.574 LOCAL ORBITAL :E1_0001: E( 1)= -0.5710 E(BOTTOM)= -1.208 E(TOP)= 0.066 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6100 E(BOTTOM)= 0.610 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5950 E(BOTTOM)= 0.595 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5360 E(BOTTOM)= -0.536 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7708360 -0.5467319 -0.5467319 -0.5467319 0.0203073 :EIG00006: 0.7026323 0.7026323 0.7026323 0.7928207 0.8685483 :EIG00011: 0.8685483 0.8685483 1.0212039 1.0212039 1.0212039 :EIG00016: 1.0650872 1.0650872 1.0650872 1.2107351 1.2107351 :EIG00021: 1.2132556 1.6960504 2.7884207 2.7884207 2.7884207 :EIG00026: 2.8174573 2.8174573 2.8174573 3.1463190 3.1463190 :EIG00031: 3.2299479 3.3480500 3.3480500 3.3480500 3.7597415 :EIG00036: 3.7597415 3.7597415 3.8348571 3.8348571 4.3844569 :EIG00041: 4.3844569 4.3844569 4.4336985 4.4336985 4.4336985 :EIG00046: 4.5599570 4.6748129 4.6748129 4.6748129 4.9727187 :EIG00051: 4.9727187 4.9793195 4.9793195 4.9793195 5.1461071 :EIG00056: 5.1495843 5.1517638 5.1517638 5.1517638 5.2857226 :EIG00061: 5.2857226 5.2857226 5.4169441 5.4169441 5.4169441 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.27500000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.7708360 -2.7708360 -1.2351793 -1.2351793 -0.3471317 -0.3471317 -0.3471317 -0.3471317 0.0203073 0.0203073 0.6890026 0.6890026 0.6890026 0.6890026 0.7112233 0.7112233 0.7668753 0.7668753 0.8758763 0.8758763 0.8758763 0.8758763 0.8787000 0.8787000 1.0080787 1.0080787 1.0080787 1.0080787 1.0391841 1.0391841 1.0655396 1.0655396 1.0655396 1.0655396 1.0788093 1.0788093 1.2132556 1.2132556 1.2133537 1.2133537 1.2133537 1.2133537 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.644181 0.723124 1.00000000 :BAN00015: 15 0.652419 0.781047 1.00000000 :BAN00016: 16 0.652419 0.781047 1.00000000 :BAN00017: 17 0.763155 0.784978 1.00000000 :BAN00018: 18 0.763155 0.784978 1.00000000 :BAN00019: 19 0.778742 0.875876 0.99931618 :BAN00020: 20 0.778742 0.875876 0.99931618 :BAN00021: 21 0.791534 0.875876 0.99806017 :BAN00022: 22 0.791534 0.875876 0.99806017 :BAN00023: 23 0.868335 0.878700 0.00262229 :BAN00024: 24 0.868335 0.878700 0.00262229 :BAN00025: 25 0.879197 1.008079 0.00000000 :BAN00026: 26 0.879197 1.008079 0.00000000 :BAN00027: 27 0.882607 1.008079 0.00000000 :BAN00028: 28 0.882607 1.008079 0.00000000 :BAN00029: 29 0.905688 1.039184 0.00000000 Energy to separate low and high energystates: 0.41968 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.36875 :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 = 22.000 :FER : F E R M I - ENERGY = 0.78655 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.066513 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0999 5.5476 0.6891 6.7219 0.0000 0.0000 0.0000 0.4170 0.2878 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: 2.0034 -2.7131 5.3392 -0.6938 0.0776 0.1439 0.0272 0.1747 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: 0.0964 0.6541 0.2084 0.6729 0.6115 0.6613 6.6948 0.8187 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.219377 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5334 2.5724 0.0806 0.0237 0.0000 0.0000 0.0000 0.0566 0.0413 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: 1.4791 0.1225 0.1060 -0.3789 0.0272 -0.5440 0.0089 -0.6519 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: 0.0543 0.6652 2.4664 0.6555 0.0534 0.7618 0.0148 0.7657 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = -0.452966400 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.751343469 Ry :2S 001: 2S -1793.124331824 Ry :2PP001: 2P* -1730.731082150 Ry :2P 001: 2P -1382.187038555 Ry :3S 001: 3S -457.948278868 Ry :3PP001: 3P* -429.707321217 Ry :3P 001: 3P -348.492197380 Ry :3DD001: 3D* -304.769859730 Ry :3D 001: 3D -288.718424979 Ry :4S 001: 4S -118.739466447 Ry :4PP001: 4P* -105.885360748 Ry :4P 001: 4P -84.249159228 Ry :4DD001: 4D* -64.095604405 Ry :4D 001: 4D -60.180585200 Ry :5S 001: 5S -26.028702165 Ry :5PP001: 5P* -20.880654943 Ry :5P 001: 5P -15.479166549 Ry :4FF001: 4F* -33.636276905 Ry :4F 001: 4F -32.579114957 Ry :5DD001: 5D* -7.988541946 Ry :5D 001: 5D -7.182705490 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.593001008 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5617.798851 0.000000 10490725.900712 10496343.699562 :RTO002: 2 5.171254 0.000000 122.820935 127.992188 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7135662 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.0656941 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2193766 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99864 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7617401 :OTO001: TOTAL CHARGE IN SPHERE 1 = 93.0561707 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.1820892 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0528212 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0370609 :DIS : CHARGE DISTANCE ( 0.0528212 for atom 1 spin 1) 0.0449411 :BIG check (qbig,qrms,qtot) 0.176D-01 0.323D-01 0.449D-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 9.48695 DISTAN 0.0045364 :CHARG: CLM CHARGE TOTAL 17.11801 DISTAN 0.0139696 :REDuction and DMIX in Broyd: 1.0140 0.2000 :INFO : Dynamic rescale 0.580D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.4622 Expected 0.3224 Next 0.6686 All 0.3537 :INFO : Bounds 0.811D-01 0.200D+00 0.150D+00 0.811D-01 :DIRM : MEMORY 3/8 RESCALE 5.802 RED 0.462 PRED 0.322 NEXT 0.669 :INFO : DMIXM and Projections 0.811D-01 0.669D+00 :DIRP : |BROYD|= 0.325D-01 |PRATT|= 0.154D-01 ANGLE= 43.2 DEGREES :DIRB : |BROYD|= 0.291D+00 |PRATT|= 0.524D-01 ANGLE= 50.1 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7658218 :CTO001: TOTAL CHARGE IN SPHERE 1 = 93.0330577 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2011204 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.281532 ------- CmC.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54479E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.84881E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1035325E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1035325E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1302777E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1302777E-02 :DEN : DENSITY INTEGRALS = -23057.048446 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.66108 -3.66108 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.03520 -3.66108 -1.37413 v5,v5c,v5x -5.03520 -3.66108 -1.37413 :VZERY:v0,v0c,v0x -0.87155 0.00000 -0.87155 v5,v5c,v5x -0.87155 0.00000 -0.87155 :VZERX:v0,v0c,v0x -0.87155 0.00000 -0.87155 v5,v5c,v5x -0.87155 0.00000 -0.87155 ------- CmC.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)= -2.8235 E(BOTTOM)= -3.052 E(TOP)= -2.595 LOCAL ORBITAL :E1_0001: E( 1)= -0.5860 E(BOTTOM)= -1.220 E(TOP)= 0.048 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5900 E(BOTTOM)= 0.590 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5900 E(BOTTOM)= 0.590 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5260 E(BOTTOM)= -0.526 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7902862 -0.5602741 -0.5602741 -0.5602741 0.0262008 :EIG00006: 0.6938560 0.6938560 0.6938560 0.7718006 0.8439502 :EIG00011: 0.8439502 0.8439502 1.0179686 1.0179686 1.0179686 :EIG00016: 1.0584040 1.0584040 1.0584040 1.2066770 1.2066770 :EIG00021: 1.2170398 1.6917085 2.7849401 2.7849401 2.7849401 :EIG00026: 2.8164238 2.8164238 2.8164238 3.1434250 3.1434250 :EIG00031: 3.2283835 3.3500770 3.3500770 3.3500770 3.7597260 :EIG00036: 3.7597260 3.7597260 3.8351656 3.8351656 4.3832470 :EIG00041: 4.3832470 4.3832470 4.4317535 4.4317535 4.4317535 :EIG00046: 4.5595297 4.6741228 4.6741228 4.6741228 4.9731640 :EIG00051: 4.9731640 4.9810023 4.9810023 4.9810023 5.1446481 :EIG00056: 5.1531992 5.1545632 5.1545632 5.1545632 5.2842247 :EIG00061: 5.2842247 5.2842247 5.4171770 5.4171770 5.4171770 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.29250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.7902862 -2.7902862 -1.2518368 -1.2518368 -0.3596086 -0.3596086 -0.3596086 -0.3596086 0.0262008 0.0262008 0.6773622 0.6773622 0.6773623 0.6773623 0.7056627 0.7056627 0.7445024 0.7445024 0.8536811 0.8536811 0.8536811 0.8536811 0.8553974 0.8553974 1.0046571 1.0046571 1.0046571 1.0046571 1.0361454 1.0361454 1.0590886 1.0590886 1.0590886 1.0590886 1.0693382 1.0693382 1.2093680 1.2093680 1.2093680 1.2093680 1.2170398 1.2170398 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.648814 0.710446 1.00000000 :BAN00015: 15 0.657361 0.759451 1.00000000 :BAN00016: 16 0.657361 0.759451 1.00000000 :BAN00017: 17 0.743208 0.762299 1.00000000 :BAN00018: 18 0.743208 0.762299 1.00000000 :BAN00019: 19 0.755390 0.853681 0.99914490 :BAN00020: 20 0.755390 0.853681 0.99914490 :BAN00021: 21 0.768762 0.853681 0.99725523 :BAN00022: 22 0.768762 0.853681 0.99725523 :BAN00023: 23 0.845880 0.855397 0.00359987 :BAN00024: 24 0.845880 0.855397 0.00359987 :BAN00025: 25 0.856812 1.004657 0.00000000 :BAN00026: 26 0.856812 1.004657 0.00000000 :BAN00027: 27 0.860183 1.004657 0.00000000 :BAN00028: 28 0.860183 1.004657 0.00000000 :BAN00029: 29 0.882498 1.036145 0.00000000 Energy to separate low and high energystates: 0.42227 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.34650 :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 = 22.000 :FER : F E R M I - ENERGY = 0.74804 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.987368 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0986 5.4800 0.5384 7.8638 0.0000 0.0000 0.0000 0.3661 0.1857 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: 2.0046 -2.7313 5.3507 -0.7066 0.0789 0.1511 0.0288 0.1829 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: 0.0940 0.6250 0.1293 0.6687 0.4596 0.6627 7.8350 0.7706 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.613215 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5169 1.9970 0.0673 0.0225 0.0000 0.0000 0.0000 0.0530 0.0295 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: 1.4712 0.1298 0.1028 -0.3864 0.0268 -0.5552 0.0088 -0.6632 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: 0.0458 0.6875 1.8943 0.6546 0.0405 0.7608 0.0138 0.7486 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = -0.990056787 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.809648730 Ry :2S 001: 2S -1793.182117628 Ry :2PP001: 2P* -1730.789005321 Ry :2P 001: 2P -1382.244810947 Ry :3S 001: 3S -458.004075064 Ry :3PP001: 3P* -429.763365967 Ry :3P 001: 3P -348.547608663 Ry :3DD001: 3D* -304.825950410 Ry :3D 001: 3D -288.774350314 Ry :4S 001: 4S -118.789305075 Ry :4PP001: 4P* -105.935285508 Ry :4P 001: 4P -84.297837830 Ry :4DD001: 4D* -64.144479523 Ry :4D 001: 4D -60.229109649 Ry :5S 001: 5S -26.069235444 Ry :5PP001: 5P* -20.920533321 Ry :5P 001: 5P -15.516597525 Ry :4FF001: 4F* -33.685438747 Ry :4F 001: 4F -32.628097999 Ry :5DD001: 5D* -8.023667566 Ry :5D 001: 5D -7.216979037 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.571228098 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5628.560135 0.000000 10490743.553462 10496372.113597 :RTO002: 2 5.076013 0.000000 122.811817 127.887830 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.3988641 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.9865617 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.6132150 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99864 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7658218 :OTO001: TOTAL CHARGE IN SPHERE 1 = 93.0330577 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2011204 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.8882268 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.4476356 :DIS : CHARGE DISTANCE ( 0.8882268 for atom 1 spin 1) 0.6679312 :BIG check (qbig,qrms,qtot) 0.296D+00 0.497D+00 0.668D+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 9.48448 DISTAN 0.0217481 :CHARG: CLM CHARGE TOTAL 17.11761 DISTAN 0.1994570 :REDuction and DMIX in Broyd: 0.3629 0.0726 :INFO : Dynamic rescale 0.605D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 10.6499 Expected 0.6686 Next 0.0217 All 13.6739 :INFO : Bounds 0.405D-01 0.200D+00 0.462D+01 0.405D-01 :DIRM : MEMORY 4/8 RESCALE 6.049 RED 10.650 PRED 0.669 NEXT 0.022 :INFO : DMIXM and Projections 0.405D-01 0.217D-01 :DIRP : |BROYD|= 0.576D-01 |PRATT|= 0.385D-01 ANGLE= 123.7 DEGREES :DIRB : |BROYD|= 0.310D+00 |PRATT|= 0.359D+00 ANGLE= 152.2 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7913945 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.9943020 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2143035 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.569963 ------- CmC.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54550E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85497E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1184432E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1184432E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1279741E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1279741E-02 :DEN : DENSITY INTEGRALS = -23054.231586 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.67840 -3.67840 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.05191 -3.67840 -1.37351 v5,v5c,v5x -5.05191 -3.67840 -1.37351 :VZERY:v0,v0c,v0x -0.87297 0.00000 -0.87297 v5,v5c,v5x -0.87297 0.00000 -0.87297 :VZERX:v0,v0c,v0x -0.87297 0.00000 -0.87297 v5,v5c,v5x -0.87297 0.00000 -0.87297 ------- CmC.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)= -2.8435 E(BOTTOM)= -3.070 E(TOP)= -2.617 LOCAL ORBITAL :E1_0001: E( 1)= -0.6020 E(BOTTOM)= -1.232 E(TOP)= 0.028 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7750 E(BOTTOM)= 0.570 E(TOP)= 0.980 APW+lo :E2_0001: E( 2)= 0.5800 E(BOTTOM)= 0.580 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5180 E(BOTTOM)= -0.518 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.8102375 -0.5743370 -0.5743370 -0.5743370 0.0310180 :EIG00006: 0.6832777 0.6832777 0.6832777 0.7515997 0.8199786 :EIG00011: 0.8199786 0.8199786 1.0155377 1.0155377 1.0155377 :EIG00016: 1.0507533 1.0507533 1.0507533 1.2026660 1.2026660 :EIG00021: 1.2204167 1.6828194 2.7820302 2.7820302 2.7820302 :EIG00026: 2.8076926 2.8076926 2.8076926 3.1413931 3.1413931 :EIG00031: 3.2277051 3.3445243 3.3445243 3.3445243 3.7264007 :EIG00036: 3.7264007 3.7264007 3.8349381 3.8349381 4.3829961 :EIG00041: 4.3829961 4.3829961 4.4300734 4.4300734 4.4300734 :EIG00046: 4.5587277 4.6740863 4.6740863 4.6740863 4.9750909 :EIG00051: 4.9750909 4.9790648 4.9790648 4.9790648 5.1440494 :EIG00056: 5.1553427 5.1585313 5.1585313 5.1585313 5.2215216 :EIG00061: 5.2215216 5.2215216 5.3662346 5.3662346 5.3662346 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.31000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.8102375 -2.8102375 -1.2690877 -1.2690877 -0.3725525 -0.3725525 -0.3725525 -0.3725525 0.0310180 0.0310180 0.6639814 0.6639814 0.6639814 0.6639814 0.6979921 0.6979921 0.7225239 0.7225239 0.8318498 0.8318498 0.8318498 0.8318498 0.8329632 0.8329632 1.0020032 1.0020032 1.0020032 1.0020032 1.0339377 1.0339377 1.0516655 1.0516655 1.0516655 1.0516655 1.0597182 1.0597182 1.2054526 1.2054526 1.2054526 1.2054526 1.2204167 1.2204167 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.652216 0.704726 1.00000000 :BAN00015: 15 0.661032 0.735811 1.00000000 :BAN00016: 16 0.661032 0.735811 1.00000000 :BAN00017: 17 0.722086 0.746796 1.00000000 :BAN00018: 18 0.722086 0.746796 1.00000000 :BAN00019: 19 0.732286 0.831850 0.99903120 :BAN00020: 20 0.732286 0.831850 0.99903120 :BAN00021: 21 0.746011 0.831850 0.99612054 :BAN00022: 22 0.746011 0.831850 0.99612054 :BAN00023: 23 0.824251 0.834987 0.00484826 :BAN00024: 24 0.824251 0.834987 0.00484826 :BAN00025: 25 0.836132 1.002003 0.00000000 :BAN00026: 26 0.836132 1.002003 0.00000000 :BAN00027: 27 0.838551 1.002003 0.00000000 :BAN00028: 28 0.838551 1.002003 0.00000000 :BAN00029: 29 0.860268 1.033938 0.00000000 Energy to separate low and high energystates: 0.42482 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.32510 :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 = 22.000 :FER : F E R M I - ENERGY = 0.72704 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.428153 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0986 5.4630 0.4804 8.3802 0.0000 0.0000 0.0000 0.3331 0.1597 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: 2.0055 -2.7503 5.3625 -0.7199 0.0799 0.1565 0.0307 0.1886 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: 0.0931 0.6349 0.1005 0.6773 0.4005 0.6674 8.3495 0.7403 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.313807 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5082 1.7120 0.0622 0.0220 0.0000 0.0000 0.0000 0.0504 0.0261 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: 1.4651 0.1355 0.0997 -0.3950 0.0264 -0.5672 0.0087 -0.6753 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: 0.0431 0.6725 1.6124 0.6600 0.0358 0.7464 0.0133 0.7305 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = -1.546241922 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.840050972 Ry :2S 001: 2S -1793.214057884 Ry :2PP001: 2P* -1730.820562545 Ry :2P 001: 2P -1382.276764893 Ry :3S 001: 3S -458.037996141 Ry :3PP001: 3P* -429.797155922 Ry :3P 001: 3P -348.581587280 Ry :3DD001: 3D* -304.859723885 Ry :3D 001: 3D -288.808206576 Ry :4S 001: 4S -118.823307633 Ry :4PP001: 4P* -105.969276385 Ry :4P 001: 4P -84.331788979 Ry :4DD001: 4D* -64.178433888 Ry :4D 001: 4D -60.263060913 Ry :5S 001: 5S -26.102511603 Ry :5PP001: 5P* -20.953591714 Ry :5P 001: 5P -15.548821277 Ry :4FF001: 4F* -33.719563483 Ry :4F 001: 4F -32.662214729 Ry :5DD001: 5D* -8.054752475 Ry :5D 001: 5D -7.247637113 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.561454450 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5641.013516 0.000000 10490743.272474 10496384.285990 :RTO002: 2 5.028020 0.000000 122.814034 127.842054 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.2574919 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.4273566 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.3138070 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7913945 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.9943020 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2143035 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 1.3644242 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.6856617 :DIS : CHARGE DISTANCE ( 1.3644242 for atom 1 spin 1) 1.0250429 :BIG check (qbig,qrms,qtot) 0.455D+00 0.764D+00 0.103D+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 9.50552 DISTAN 0.0327672 :CHARG: CLM CHARGE TOTAL 17.11718 DISTAN 0.3078402 :REDuction and DMIX in Broyd: 0.2287 0.0457 :INFO : Dynamic rescale 0.624D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 1.5251 Expected 0.0217 Next 0.0083 All 1.5429 :INFO : Bounds 0.263D-01 0.200D+00 0.120D+02 0.263D-01 :DIRM : MEMORY 5/8 RESCALE 6.242 RED 1.525 PRED 0.022 NEXT 0.008 :INFO : DMIXM and Projections 0.263D-01 0.834D-02 :DIRP : |BROYD|= 0.382D-01 |PRATT|= 0.388D-01 ANGLE= 70.7 DEGREES :DIRB : |BROYD|= 0.147D+00 |PRATT|= 0.359D+00 ANGLE= 48.8 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7768517 :CTO001: TOTAL CHARGE IN SPHERE 1 = 93.0127292 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2104191 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.873775 ------- CmC.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54498E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85221E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1080799E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1080799E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1293816E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1293816E-02 :DEN : DENSITY INTEGRALS = -23054.967299 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.66897 -3.66897 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04303 -3.66897 -1.37405 v5,v5c,v5x -5.04303 -3.66897 -1.37405 :VZERY:v0,v0c,v0x -0.87220 0.00000 -0.87220 v5,v5c,v5x -0.87220 0.00000 -0.87220 :VZERX:v0,v0c,v0x -0.87220 0.00000 -0.87220 v5,v5c,v5x -0.87220 0.00000 -0.87220 ------- CmC.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)= -2.8360 E(BOTTOM)= -3.063 E(TOP)= -2.609 LOCAL ORBITAL :E1_0001: E( 1)= -0.5960 E(BOTTOM)= -1.228 E(TOP)= 0.036 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7850 E(BOTTOM)= 0.580 E(TOP)= 0.990 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5220 E(BOTTOM)= -0.522 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.8027628 -0.5690106 -0.5690106 -0.5690106 0.0293355 :EIG00006: 0.6873032 0.6873032 0.6873032 0.7587624 0.8284776 :EIG00011: 0.8284776 0.8284776 1.0162411 1.0162411 1.0162411 :EIG00016: 1.0531381 1.0531381 1.0531381 1.2041202 1.2041202 :EIG00021: 1.2191604 1.6829278 2.7829276 2.7829276 2.7829276 :EIG00026: 2.8073592 2.8073592 2.8073592 3.1419318 3.1419318 :EIG00031: 3.2277093 3.3444252 3.3444252 3.3444252 3.7253016 :EIG00036: 3.7253016 3.7253016 3.8350452 3.8350452 4.3828115 :EIG00041: 4.3828115 4.3828115 4.4306252 4.4306252 4.4306252 :EIG00046: 4.5590380 4.6739346 4.6739346 4.6739346 4.9740285 :EIG00051: 4.9740285 4.9778637 4.9778637 4.9778637 5.1440581 :EIG00056: 5.1530322 5.1567398 5.1567398 5.1567398 5.2203292 :EIG00061: 5.2203292 5.2203292 5.3649664 5.3649664 5.3649664 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.30500000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.8027628 -2.8027628 -1.2625606 -1.2625606 -0.3676510 -0.3676510 -0.3676510 -0.3676510 0.0293355 0.0293355 0.6689420 0.6689420 0.6689420 0.6689420 0.7009854 0.7009854 0.7301782 0.7301782 0.8395864 0.8395864 0.8395864 0.8395864 0.8409750 0.8409750 1.0027979 1.0027979 1.0027979 1.0027979 1.0345518 1.0345518 1.0539417 1.0539417 1.0539417 1.0539417 1.0630114 1.0630114 1.2068661 1.2068661 1.2068661 1.2068661 1.2191604 1.2191604 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.651104 0.707419 1.00000000 :BAN00015: 15 0.659826 0.744038 1.00000000 :BAN00016: 16 0.659826 0.744038 1.00000000 :BAN00017: 17 0.729469 0.751203 1.00000000 :BAN00018: 18 0.729469 0.751203 1.00000000 :BAN00019: 19 0.740320 0.839586 0.99909696 :BAN00020: 20 0.740320 0.839586 0.99909696 :BAN00021: 21 0.753935 0.839586 0.99703226 :BAN00022: 22 0.753935 0.839586 0.99703226 :BAN00023: 23 0.832036 0.841768 0.00387077 :BAN00024: 24 0.832036 0.841768 0.00387077 :BAN00025: 25 0.842926 1.002798 0.00000000 :BAN00026: 26 0.842926 1.002798 0.00000000 :BAN00027: 27 0.846364 1.002798 0.00000000 :BAN00028: 28 0.846364 1.002798 0.00000000 :BAN00029: 29 0.868307 1.034552 0.00000000 Energy to separate low and high energystates: 0.42380 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.33277 :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 = 22.000 :FER : F E R M I - ENERGY = 0.76339 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.618192 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1054 5.5142 0.6163 7.3751 0.0000 0.0000 0.0000 0.4008 0.2297 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: 2.0052 -2.7431 5.3580 -0.7148 0.0796 0.1548 0.0301 0.1867 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: 0.1002 0.5971 0.1562 0.6639 0.5367 0.6542 7.3450 0.7767 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.845319 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5194 2.2244 0.0698 0.0225 0.0000 0.0000 0.0000 0.0534 0.0319 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: 1.4668 0.1336 0.1008 -0.3915 0.0266 -0.5624 0.0087 -0.6704 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: 0.0526 0.6504 2.1236 0.6463 0.0432 0.7462 0.0138 0.7424 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = -1.327006471 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.835679658 Ry :2S 001: 2S -1793.208643388 Ry :2PP001: 2P* -1730.815409645 Ry :2P 001: 2P -1382.271339160 Ry :3S 001: 3S -458.030927389 Ry :3PP001: 3P* -429.790224651 Ry :3P 001: 3P -348.574392352 Ry :3DD001: 3D* -304.852813049 Ry :3D 001: 3D -288.801206981 Ry :4S 001: 4S -118.814764248 Ry :4PP001: 4P* -105.960760510 Ry :4P 001: 4P -84.322996950 Ry :4DD001: 4D* -64.169686260 Ry :4D 001: 4D -60.254231084 Ry :5S 001: 5S -26.092139693 Ry :5PP001: 5P* -20.943189830 Ry :5P 001: 5P -15.538320940 Ry :4FF001: 4F* -33.710783054 Ry :4F 001: 4F -32.653396008 Ry :5DD001: 5D* -8.044373476 Ry :5D 001: 5D -7.237306715 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.562842218 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5651.085235 0.000000 10490747.712021 10496398.797256 :RTO002: 2 5.083621 0.000000 122.810932 127.894552 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5359334 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.6173925 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.8453191 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99865 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7768517 :OTO001: TOTAL CHARGE IN SPHERE 1 = 93.0127292 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2104191 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.5876241 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.2777934 :DIS : CHARGE DISTANCE ( 0.5876241 for atom 1 spin 1) 0.4327087 :BIG check (qbig,qrms,qtot) 0.196D+00 0.325D+00 0.433D+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 9.49158 DISTAN 0.0132110 :CHARG: CLM CHARGE TOTAL 17.11734 DISTAN 0.1319673 :REDuction and DMIX in Broyd: 0.5209 0.1042 :INFO : Dynamic rescale 0.641D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.4161 Expected 0.0083 Next 0.0144 All 0.4284 :INFO : Bounds 0.525D-01 0.200D+00 0.693D+01 0.525D-01 :DIRM : MEMORY 6/8 RESCALE 6.410 RED 0.416 PRED 0.008 NEXT 0.014 :INFO : DMIXM and Projections 0.525D-01 0.144D-01 :DIRP : |BROYD|= 0.300D-01 |PRATT|= 0.321D-01 ANGLE= 124.7 DEGREES :DIRB : |BROYD|= 0.158D+00 |PRATT|= 0.308D+00 ANGLE= 152.6 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7896251 :CTO001: TOTAL CHARGE IN SPHERE 1 = 92.9929927 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2173822 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.747492 ------- CmC.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54530E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85533E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1149712E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1149712E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1285981E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1285981E-02 :DEN : DENSITY INTEGRALS = -23053.477715 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.67767 -3.67767 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.05140 -3.67767 -1.37373 v5,v5c,v5x -5.05140 -3.67767 -1.37373 :VZERY:v0,v0c,v0x -0.87291 0.00000 -0.87291 v5,v5c,v5x -0.87291 0.00000 -0.87291 :VZERX:v0,v0c,v0x -0.87291 0.00000 -0.87291 v5,v5c,v5x -0.87291 0.00000 -0.87291 ------- CmC.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)= -2.8465 E(BOTTOM)= -3.073 E(TOP)= -2.620 LOCAL ORBITAL :E1_0001: E( 1)= -0.6040 E(BOTTOM)= -1.234 E(TOP)= 0.026 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7725 E(BOTTOM)= 0.570 E(TOP)= 0.975 APW+lo :E2_0001: E( 2)= 0.5800 E(BOTTOM)= 0.580 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5180 E(BOTTOM)= -0.518 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.8131068 -0.5763095 -0.5763095 -0.5763095 0.0318640 :EIG00006: 0.6815599 0.6815599 0.6815599 0.7482293 0.8161331 :EIG00011: 0.8161331 0.8161331 1.0149443 1.0149443 1.0149443 :EIG00016: 1.0500521 1.0500521 1.0500521 1.2020234 1.2020234 :EIG00021: 1.2209395 1.6819418 2.7813969 2.7813969 2.7813969 :EIG00026: 2.8073710 2.8073710 2.8073710 3.1408467 3.1408467 :EIG00031: 3.2273314 3.3448440 3.3448440 3.3448440 3.7261008 :EIG00036: 3.7261008 3.7261008 3.8349405 3.8349405 4.3826407 :EIG00041: 4.3826407 4.3826407 4.4297400 4.4297400 4.4297400 :EIG00046: 4.5586456 4.6739074 4.6739074 4.6739074 4.9749874 :EIG00051: 4.9749874 4.9791791 4.9791791 4.9791791 5.1437220 :EIG00056: 5.1556359 5.1587693 5.1587693 5.1587693 5.2210044 :EIG00061: 5.2210044 5.2210044 5.3659702 5.3659702 5.3659702 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.31500000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.8131068 -2.8131068 -1.2714949 -1.2714949 -0.3743755 -0.3743755 -0.3743755 -0.3743755 0.0318640 0.0318640 0.6618000 0.6618000 0.6618000 0.6618000 0.6967772 0.6967772 0.7189460 0.7189460 0.8283774 0.8283774 0.8283774 0.8283774 0.8293139 0.8293139 1.0013854 1.0013854 1.0013854 1.0013854 1.0333708 1.0333708 1.0510198 1.0510198 1.0510198 1.0510198 1.0585812 1.0585812 1.2048189 1.2048189 1.2048189 1.2048189 1.2209395 1.2209395 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.652781 0.703302 1.00000000 :BAN00015: 15 0.661752 0.732054 1.00000000 :BAN00016: 16 0.661752 0.732054 1.00000000 :BAN00017: 17 0.718613 0.744991 1.00000000 :BAN00018: 18 0.718613 0.744991 1.00000000 :BAN00019: 19 0.728584 0.828377 0.99901394 :BAN00020: 20 0.728584 0.828377 0.99901394 :BAN00021: 21 0.742423 0.828377 0.99514061 :BAN00022: 22 0.742423 0.828377 0.99514061 :BAN00023: 23 0.820725 0.831446 0.00585039 :BAN00024: 24 0.820725 0.831446 0.00585039 :BAN00025: 25 0.832739 1.001385 0.00000000 :BAN00026: 26 0.832739 1.001385 0.00000000 :BAN00027: 27 0.835061 1.001385 0.00000000 :BAN00028: 28 0.835061 1.001385 0.00000000 :BAN00029: 29 0.856674 1.033371 0.00000000 Energy to separate low and high energystates: 0.42511 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.32166 :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 = 22.000 :FER : F E R M I - ENERGY = 0.75992 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.868609 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1005 5.5055 0.5845 7.6714 0.0000 0.0000 0.0000 0.3883 0.2101 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: 2.0057 -2.7529 5.3640 -0.7217 0.0801 0.1576 0.0310 0.1899 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: 0.0948 0.6304 0.1415 0.6607 0.5044 0.6505 7.6403 0.7602 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.685631 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5133 2.0736 0.0674 0.0222 0.0000 0.0000 0.0000 0.0525 0.0300 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: 1.4637 0.1366 0.0992 -0.3959 0.0263 -0.5685 0.0087 -0.6764 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: 0.0496 0.6702 1.9743 0.6450 0.0410 0.7398 0.0135 0.7318 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = -1.603324859 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.852131494 Ry :2S 001: 2S -1793.225846163 Ry :2PP001: 2P* -1730.832425360 Ry :2P 001: 2P -1382.288548234 Ry :3S 001: 3S -458.049061933 Ry :3PP001: 3P* -429.808300584 Ry :3P 001: 3P -348.592545266 Ry :3DD001: 3D* -304.870882105 Ry :3D 001: 3D -288.819312801 Ry :4S 001: 4S -118.832783131 Ry :4PP001: 4P* -105.978775866 Ry :4P 001: 4P -84.340960637 Ry :4DD001: 4D* -64.187656038 Ry :4D 001: 4D -60.272191165 Ry :5S 001: 5S -26.109569912 Ry :5PP001: 5P* -20.960497804 Ry :5P 001: 5P -15.555157635 Ry :4FF001: 4F* -33.728846044 Ry :4F 001: 4F -32.671450461 Ry :5DD001: 5D* -8.060592202 Ry :5D 001: 5D -7.253294016 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.557320099 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5647.262460 0.000000 10490748.010437 10496395.272897 :RTO002: 2 5.051534 0.000000 122.811611 127.863145 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4451991 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.8678155 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.6856312 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99865 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7896251 :OTO001: TOTAL CHARGE IN SPHERE 1 = 92.9929927 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2173822 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.8436475 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.4048594 :DIS : CHARGE DISTANCE ( 0.8436475 for atom 1 spin 1) 0.6242534 :BIG check (qbig,qrms,qtot) 0.281D+00 0.468D+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 9.50233 DISTAN 0.0191145 :CHARG: CLM CHARGE TOTAL 17.11711 DISTAN 0.1895173 :REDuction and DMIX in Broyd: 0.3869 0.0774 :INFO : Dynamic rescale 0.654D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 1.4415 Expected 0.0144 Next 0.0103 All 1.4362 :INFO : Bounds 0.366D-01 0.200D+00 0.969D+01 0.366D-01 :DIRM : MEMORY 7/8 RESCALE 6.544 RED 1.441 PRED 0.014 NEXT 0.010 :INFO : DMIXM and Projections 0.366D-01 0.103D-01 :DIRP : |BROYD|= 0.337D-01 |PRATT|= 0.330D-01 ANGLE= 60.2 DEGREES :DIRB : |BROYD|= 0.163D+00 |PRATT|= 0.308D+00 ANGLE= 29.8 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7760929 :CTO001: TOTAL CHARGE IN SPHERE 1 = 93.0133860 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2105211 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.893301 ------- CmC.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54495E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85214E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1076610E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1076610E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1293360E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1293360E-02 :DEN : DENSITY INTEGRALS = -23054.937858 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.66848 -3.66848 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04259 -3.66848 -1.37412 v5,v5c,v5x -5.04259 -3.66848 -1.37412 :VZERY:v0,v0c,v0x -0.87217 0.00000 -0.87217 v5,v5c,v5x -0.87217 0.00000 -0.87217 :VZERX:v0,v0c,v0x -0.87217 0.00000 -0.87217 v5,v5c,v5x -0.87217 0.00000 -0.87217 ------- CmC.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)= -2.8355 E(BOTTOM)= -3.063 E(TOP)= -2.608 LOCAL ORBITAL :E1_0001: E( 1)= -0.5960 E(BOTTOM)= -1.228 E(TOP)= 0.036 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7850 E(BOTTOM)= 0.580 E(TOP)= 0.990 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5220 E(BOTTOM)= -0.522 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.8026650 -0.5689363 -0.5689363 -0.5689363 0.0293365 :EIG00006: 0.6873520 0.6873520 0.6873520 0.7588073 0.8285460 :EIG00011: 0.8285460 0.8285460 1.0162243 1.0162243 1.0162243 :EIG00016: 1.0531913 1.0531913 1.0531913 1.2041338 1.2041338 :EIG00021: 1.2191510 1.6828728 2.7829255 2.7829255 2.7829255 :EIG00026: 2.8073314 2.8073314 2.8073314 3.1419183 3.1419183 :EIG00031: 3.2276824 3.3444551 3.3444551 3.3444551 3.7252727 :EIG00036: 3.7252727 3.7252727 3.8350685 3.8350685 4.3827914 :EIG00041: 4.3827914 4.3827914 4.4306224 4.4306224 4.4306224 :EIG00046: 4.5590434 4.6739145 4.6739145 4.6739145 4.9739751 :EIG00051: 4.9739751 4.9778305 4.9778305 4.9778305 5.1440338 :EIG00056: 5.1529663 5.1566879 5.1566879 5.1566879 5.2203067 :EIG00061: 5.2203067 5.2203067 5.3649524 5.3649524 5.3649524 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.30250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.8026650 -2.8026650 -1.2624940 -1.2624940 -0.3675808 -0.3675808 -0.3675808 -0.3675808 0.0293365 0.0293365 0.6689945 0.6689945 0.6689945 0.6689945 0.7010294 0.7010294 0.7302290 0.7302290 0.8396518 0.8396518 0.8396518 0.8396518 0.8410368 0.8410368 1.0027833 1.0027833 1.0027833 1.0027833 1.0345332 1.0345332 1.0539946 1.0539946 1.0539946 1.0539946 1.0630685 1.0630685 1.2068786 1.2068786 1.2068786 1.2068786 1.2191510 1.2191510 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.651114 0.707444 1.00000000 :BAN00015: 15 0.659837 0.744101 1.00000000 :BAN00016: 16 0.659837 0.744101 1.00000000 :BAN00017: 17 0.729517 0.751238 1.00000000 :BAN00018: 18 0.729517 0.751238 1.00000000 :BAN00019: 19 0.740379 0.839652 0.99909664 :BAN00020: 20 0.740379 0.839652 0.99909664 :BAN00021: 21 0.754001 0.839652 0.99703531 :BAN00022: 22 0.754001 0.839652 0.99703531 :BAN00023: 23 0.832098 0.841831 0.00386805 :BAN00024: 24 0.832098 0.841831 0.00386805 :BAN00025: 25 0.842996 1.002783 0.00000000 :BAN00026: 26 0.842996 1.002783 0.00000000 :BAN00027: 27 0.846432 1.002783 0.00000000 :BAN00028: 28 0.846432 1.002783 0.00000000 :BAN00029: 29 0.868375 1.034533 0.00000000 Energy to separate low and high energystates: 0.42378 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.33283 :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 = 22.000 :FER : F E R M I - ENERGY = 0.76542 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.590612 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1030 5.5188 0.6240 7.3376 0.0000 0.0000 0.0000 0.4049 0.2335 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: 2.0052 -2.7430 5.3580 -0.7148 0.0796 0.1548 0.0301 0.1867 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0978 0.6171 0.1608 0.6617 0.5444 0.6522 7.3075 0.7767 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.868485 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5198 2.2469 0.0701 0.0226 0.0000 0.0000 0.0000 0.0537 0.0319 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: 1.4668 0.1336 0.1008 -0.3914 0.0266 -0.5626 0.0087 -0.6709 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: 0.0530 0.6558 2.1460 0.6464 0.0435 0.7434 0.0139 0.7391 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = -1.321023224 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.836527961 Ry :2S 001: 2S -1793.209403526 Ry :2PP001: 2P* -1730.816192253 Ry :2P 001: 2P -1382.272098371 Ry :3S 001: 3S -458.031530591 Ry :3PP001: 3P* -429.790842142 Ry :3P 001: 3P -348.574980173 Ry :3DD001: 3D* -304.853432723 Ry :3D 001: 3D -288.801817370 Ry :4S 001: 4S -118.815164282 Ry :4PP001: 4P* -105.961163944 Ry :4P 001: 4P -84.323359723 Ry :4DD001: 4D* -64.170055256 Ry :4D 001: 4D -60.254588322 Ry :5S 001: 5S -26.092244087 Ry :5PP001: 5P* -20.943280157 Ry :5P 001: 5P -15.538359515 Ry :4FF001: 4F* -33.711153727 Ry :4F 001: 4F -32.653760934 Ry :5DD001: 5D* -8.044377894 Ry :5D 001: 5D -7.237298719 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.562583388 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5646.130580 0.000000 10490748.343628 10496394.474208 :RTO002: 2 5.085671 0.000000 122.810610 127.896281 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5403598 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.5898123 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.8684848 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99866 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7760929 :OTO001: TOTAL CHARGE IN SPHERE 1 = 93.0133860 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2105211 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.5617171 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.2604658 :DIS : CHARGE DISTANCE ( 0.5617171 for atom 1 spin 1) 0.4110915 :BIG check (qbig,qrms,qtot) 0.187D+00 0.310D+00 0.411D+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 9.49021 DISTAN 0.0123459 :CHARG: CLM CHARGE TOTAL 17.11734 DISTAN 0.1258198 :REDuction and DMIX in Broyd: 0.5395 0.1079 :INFO : Dynamic rescale 0.666D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.6550 Expected 0.0103 Next 0.0134 All 0.6637 :INFO : Bounds 0.551D-01 0.200D+00 0.744D+01 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 6.661 RED 0.655 PRED 0.010 NEXT 0.013 :INFO : DMIXM and Projections 0.551D-01 0.134D-01 :DIRP : |BROYD|= 0.231D-01 |PRATT|= 0.327D-01 ANGLE= 120.4 DEGREES :DIRB : |BROYD|= 0.103D+00 |PRATT|= 0.308D+00 ANGLE= 146.0 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7852212 :CTO001: TOTAL CHARGE IN SPHERE 1 = 93.0004504 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2143284 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.742637 ------- CmC.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54522E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85412E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1126072E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1126072E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1287322E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1287322E-02 :DEN : DENSITY INTEGRALS = -23054.094074 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.67459 -3.67459 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04840 -3.67459 -1.37382 v5,v5c,v5x -5.04840 -3.67459 -1.37382 :VZERY:v0,v0c,v0x -0.87266 0.00000 -0.87266 v5,v5c,v5x -0.87266 0.00000 -0.87266 :VZERX:v0,v0c,v0x -0.87266 0.00000 -0.87266 v5,v5c,v5x -0.87266 0.00000 -0.87266 ------- CmC.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)= -2.8420 E(BOTTOM)= -3.069 E(TOP)= -2.615 LOCAL ORBITAL :E1_0001: E( 1)= -0.6010 E(BOTTOM)= -1.232 E(TOP)= 0.030 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7750 E(BOTTOM)= 0.570 E(TOP)= 0.980 APW+lo :E2_0001: E( 2)= 0.5800 E(BOTTOM)= 0.580 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5200 E(BOTTOM)= -0.520 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.8090024 -0.5734137 -0.5734137 -0.5734137 0.0308016 :EIG00006: 0.6838630 0.6838630 0.6838630 0.7524513 0.8210647 :EIG00011: 0.8210647 0.8210647 1.0154872 1.0154872 1.0154872 :EIG00016: 1.0511796 1.0511796 1.0511796 1.2028625 1.2028625 :EIG00021: 1.2201977 1.6824524 2.7820702 2.7820702 2.7820702 :EIG00026: 2.8074839 2.8074839 2.8074839 3.1413474 3.1413474 :EIG00031: 3.2275065 3.3446757 3.3446757 3.3446757 3.7262170 :EIG00036: 3.7262170 3.7262170 3.8350425 3.8350425 4.3828357 :EIG00041: 4.3828357 4.3828357 4.4301013 4.4301013 4.4301013 :EIG00046: 4.5587775 4.6739302 4.6739302 4.6739302 4.9746494 :EIG00051: 4.9746494 4.9787292 4.9787292 4.9787292 5.1438812 :EIG00056: 5.1546737 5.1579984 5.1579984 5.1579984 5.2214963 :EIG00061: 5.2214963 5.2214963 5.3662011 5.3662011 5.3662011 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.31000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.8090024 -2.8090024 -1.2679641 -1.2679641 -0.3717055 -0.3717055 -0.3717055 -0.3717055 0.0308016 0.0308016 0.6646686 0.6646686 0.6646687 0.6646687 0.6984618 0.6984618 0.7234464 0.7234464 0.8328524 0.8328524 0.8328525 0.8328525 0.8339751 0.8339751 1.0019754 1.0019754 1.0019754 1.0019754 1.0338667 1.0338667 1.0520800 1.0520800 1.0520800 1.0520800 1.0602481 1.0602481 1.2056385 1.2056385 1.2056385 1.2056385 1.2201977 1.2201977 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.652125 0.705130 1.00000000 :BAN00015: 15 0.660931 0.736847 1.00000000 :BAN00016: 16 0.660931 0.736847 1.00000000 :BAN00017: 17 0.722972 0.747268 1.00000000 :BAN00018: 18 0.722972 0.747268 1.00000000 :BAN00019: 19 0.733280 0.832852 0.99903528 :BAN00020: 20 0.733280 0.832852 0.99903528 :BAN00021: 21 0.747026 0.832852 0.99632433 :BAN00022: 22 0.747026 0.832852 0.99632433 :BAN00023: 23 0.825247 0.836035 0.00464039 :BAN00024: 24 0.825247 0.836035 0.00464039 :BAN00025: 25 0.836730 1.001975 0.00000000 :BAN00026: 26 0.836730 1.001975 0.00000000 :BAN00027: 27 0.839575 1.001975 0.00000000 :BAN00028: 28 0.839575 1.001975 0.00000000 :BAN00029: 29 0.861311 1.033867 0.00000000 Energy to separate low and high energystates: 0.42457 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.32607 :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 = 22.000 :FER : F E R M I - ENERGY = 0.76343 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.712750 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1012 5.5141 0.6094 7.4810 0.0000 0.0000 0.0000 0.3998 0.2241 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: 2.0055 -2.7490 5.3617 -0.7190 0.0799 0.1564 0.0307 0.1885 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: 0.0957 0.6196 0.1525 0.6627 0.5296 0.6520 7.4503 0.7681 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.789832 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5163 2.1731 0.0689 0.0224 0.0000 0.0000 0.0000 0.0532 0.0311 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: 1.4650 0.1353 0.0999 -0.3942 0.0264 -0.5662 0.0087 -0.6743 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: 0.0512 0.6643 2.0732 0.6456 0.0425 0.7423 0.0137 0.7356 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = -1.486881429 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.845037296 Ry :2S 001: 2S -1793.218486373 Ry :2PP001: 2P* -1730.825131784 Ry :2P 001: 2P -1382.281186511 Ry :3S 001: 3S -458.041400781 Ry :3PP001: 3P* -429.800655783 Ry :3P 001: 3P -348.584885529 Ry :3DD001: 3D* -304.863238837 Ry :3D 001: 3D -288.811659484 Ry :4S 001: 4S -118.825290215 Ry :4PP001: 4P* -105.971282430 Ry :4P 001: 4P -84.333512193 Ry :4DD001: 4D* -64.180201359 Ry :4D 001: 4D -60.264747151 Ry :5S 001: 5S -26.102483353 Ry :5PP001: 5P* -20.953468288 Ry :5P 001: 5P -15.548349189 Ry :4FF001: 4F* -33.721350672 Ry :4F 001: 4F -32.663961950 Ry :5DD001: 5D* -8.054054500 Ry :5D 001: 5D -7.246857438 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.559939561 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5646.194840 0.000000 10490747.539418 10496393.734258 :RTO002: 2 5.067506 0.000000 122.811643 127.879149 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4968657 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.7119534 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.7898321 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99865 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7852212 :OTO001: TOTAL CHARGE IN SPHERE 1 = 93.0004504 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2143284 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.6888656 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.3233706 :DIS : CHARGE DISTANCE ( 0.6888656 for atom 1 spin 1) 0.5061181 :BIG check (qbig,qrms,qtot) 0.230D+00 0.380D+00 0.506D+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 9.49835 DISTAN 0.0152817 :CHARG: CLM CHARGE TOTAL 17.11720 DISTAN 0.1543005 :REDuction and DMIX in Broyd: 0.4634 0.0927 :INFO : Dynamic rescale 0.667D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 1.2321 Expected 0.0134 Next 0.0158 All 1.2265 :INFO : Bounds 0.449D-01 0.200D+00 0.635D+01 0.449D-01 :DIRM : MEMORY 8/8 RESCALE 6.665 RED 1.232 PRED 0.013 NEXT 0.016 :INFO : DMIXM and Projections 0.449D-01 0.158D-01 :DIRP : |BROYD|= 0.343D-01 |PRATT|= 0.330D-01 ANGLE= 58.4 DEGREES :DIRB : |BROYD|= 0.167D+00 |PRATT|= 0.308D+00 ANGLE= 29.0 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7712628 :CTO001: TOTAL CHARGE IN SPHERE 1 = 93.0212539 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2074834 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.828404 ------- CmC.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54484E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85088E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1055345E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1055345E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1296057E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1296057E-02 :DEN : DENSITY INTEGRALS = -23055.618050 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.66511 -3.66511 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.03934 -3.66511 -1.37423 v5,v5c,v5x -5.03934 -3.66511 -1.37423 :VZERY:v0,v0c,v0x -0.87189 0.00000 -0.87189 v5,v5c,v5x -0.87189 0.00000 -0.87189 :VZERX:v0,v0c,v0x -0.87189 0.00000 -0.87189 v5,v5c,v5x -0.87189 0.00000 -0.87189 ------- CmC.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)= -2.8315 E(BOTTOM)= -3.059 E(TOP)= -2.604 LOCAL ORBITAL :E1_0001: E( 1)= -0.5930 E(BOTTOM)= -1.226 E(TOP)= 0.040 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7900 E(BOTTOM)= 0.585 E(TOP)= 0.995 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5240 E(BOTTOM)= -0.524 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7982744 -0.5658505 -0.5658505 -0.5658505 0.0282539 :EIG00006: 0.6897039 0.6897039 0.6897039 0.7633139 0.8338400 :EIG00011: 0.8338400 0.8338400 1.0167929 1.0167929 1.0167929 :EIG00016: 1.0546057 1.0546057 1.0546057 1.2050261 1.2050261 :EIG00021: 1.2183998 1.6833853 2.7836547 2.7836547 2.7836547 :EIG00026: 2.8073692 2.8073692 2.8073692 3.1424478 3.1424478 :EIG00031: 3.2278726 3.3442784 3.3442784 3.3442784 3.7250304 :EIG00036: 3.7250304 3.7250304 3.8352199 3.8352199 4.3830049 :EIG00041: 4.3830049 4.3830049 4.4310021 4.4310021 4.4310021 :EIG00046: 4.5592184 4.6739468 4.6739468 4.6739468 4.9736062 :EIG00051: 4.9736062 4.9773069 4.9773069 4.9773069 5.1442010 :EIG00056: 5.1519151 5.1558773 5.1558773 5.1558773 5.2201615 :EIG00061: 5.2201615 5.2201615 5.3646443 5.3646443 5.3646443 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.30000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.7982744 -2.7982744 -1.2586965 -1.2586965 -0.3647399 -0.3647399 -0.3647399 -0.3647399 0.0282539 0.0282539 0.6719480 0.6719480 0.6719480 0.6719480 0.7027186 0.7027186 0.7350364 0.7350364 0.8444528 0.8444528 0.8444528 0.8444528 0.8460377 0.8460377 1.0034016 1.0034016 1.0034016 1.0034016 1.0350522 1.0350522 1.0553440 1.0553440 1.0553440 1.0553440 1.0650616 1.0650616 1.2077504 1.2077504 1.2077504 1.2077504 1.2183998 1.2183998 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.650338 0.708701 1.00000000 :BAN00015: 15 0.658999 0.749236 1.00000000 :BAN00016: 16 0.658999 0.749236 1.00000000 :BAN00017: 17 0.734140 0.754393 1.00000000 :BAN00018: 18 0.734140 0.754393 1.00000000 :BAN00019: 19 0.745406 0.844453 0.99914097 :BAN00020: 20 0.745406 0.844453 0.99914097 :BAN00021: 21 0.758932 0.844453 0.99722384 :BAN00022: 22 0.758932 0.844453 0.99722384 :BAN00023: 23 0.836943 0.846487 0.00363519 :BAN00024: 24 0.836943 0.846487 0.00363519 :BAN00025: 25 0.847901 1.003402 0.00000000 :BAN00026: 26 0.847901 1.003402 0.00000000 :BAN00027: 27 0.851277 1.003402 0.00000000 :BAN00028: 28 0.851277 1.003402 0.00000000 :BAN00029: 29 0.873367 1.035052 0.00000000 Energy to separate low and high energystates: 0.42323 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.33762 :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 = 22.000 :FER : F E R M I - ENERGY = 0.77341 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.540640 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1024 5.5217 0.6287 7.2806 0.0000 0.0000 0.0000 0.4045 0.2388 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: 2.0050 -2.7388 5.3554 -0.7119 0.0793 0.1535 0.0297 0.1853 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: 0.0974 0.6200 0.1663 0.6592 0.5493 0.6546 7.2508 0.7817 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.900822 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5213 2.2764 0.0712 0.0227 0.0000 0.0000 0.0000 0.0540 0.0329 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: 1.4681 0.1324 0.1015 -0.3895 0.0267 -0.5598 0.0087 -0.6680 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: 0.0531 0.6568 2.1749 0.6481 0.0446 0.7464 0.0140 0.7428 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = -1.192688468 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.828483268 Ry :2S 001: 2S -1793.201110919 Ry :2PP001: 2P* -1730.807961082 Ry :2P 001: 2P -1382.263804087 Ry :3S 001: 3S -458.022985011 Ry :3PP001: 3P* -429.782307559 Ry :3P 001: 3P -348.566443409 Ry :3DD001: 3D* -304.844898680 Ry :3D 001: 3D -288.793276814 Ry :4S 001: 4S -118.806896289 Ry :4PP001: 4P* -105.952893766 Ry :4P 001: 4P -84.315156719 Ry :4DD001: 4D* -64.161842133 Ry :4D 001: 4D -60.246392375 Ry :5S 001: 5S -26.084539513 Ry :5PP001: 5P* -20.935644363 Ry :5P 001: 5P -15.530983064 Ry :4FF001: 4F* -33.702895811 Ry :4F 001: 4F -32.645513041 Ry :5DD001: 5D* -8.037307731 Ry :5D 001: 5D -7.230342860 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.565196042 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5642.119736 0.000000 10490747.561302 10496389.681038 :RTO002: 2 5.094711 0.000000 122.810613 127.905324 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5579888 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.5398387 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9008223 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99865 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7712628 :OTO001: TOTAL CHARGE IN SPHERE 1 = 93.0212539 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2074834 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.5061684 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.2337088 :DIS : CHARGE DISTANCE ( 0.5061684 for atom 1 spin 1) 0.3699386 :BIG check (qbig,qrms,qtot) 0.169D+00 0.279D+00 0.370D+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 9.48627 DISTAN 0.0111090 :CHARG: CLM CHARGE TOTAL 17.11744 DISTAN 0.1132570 :REDuction and DMIX in Broyd: 0.5772 0.1154 :INFO : Dynamic rescale 0.667D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.7305 Expected 0.0158 Next 0.0219 All 0.7339 :INFO : Bounds 0.612D-01 0.200D+00 0.456D+01 0.612D-01 :DIRM : MEMORY 8/8 RESCALE 6.673 RED 0.730 PRED 0.016 NEXT 0.022 :INFO : DMIXM and Projections 0.612D-01 0.219D-01 :DIRP : |BROYD|= 0.111D+00 |PRATT|= 0.328D-01 ANGLE= 60.1 DEGREES :DIRB : |BROYD|= 0.483D+00 |PRATT|= 0.308D+00 ANGLE= 33.2 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7287294 :CTO001: TOTAL CHARGE IN SPHERE 1 = 93.0811533 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.1901173 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.670069 ------- CmC.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54356E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.84168E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9146527E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9146527E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1331282E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1331282E-02 :DEN : DENSITY INTEGRALS = -23059.660716 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.63667 -3.63667 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.01233 -3.63667 -1.37566 v5,v5c,v5x -5.01233 -3.63667 -1.37566 :VZERY:v0,v0c,v0x -0.86955 0.00000 -0.86955 v5,v5c,v5x -0.86955 0.00000 -0.86955 :VZERX:v0,v0c,v0x -0.86955 0.00000 -0.86955 v5,v5c,v5x -0.86955 0.00000 -0.86955 ------- CmC.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)= -2.8015 E(BOTTOM)= -3.032 E(TOP)= -2.571 LOCAL ORBITAL :E1_0001: E( 1)= -0.5700 E(BOTTOM)= -1.208 E(TOP)= 0.068 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6150 E(BOTTOM)= 0.615 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5950 E(BOTTOM)= 0.595 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5340 E(BOTTOM)= -0.534 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7685338 -0.5449261 -0.5449261 -0.5449261 0.0215750 :EIG00006: 0.7041763 0.7041763 0.7041763 0.7928786 0.8692539 :EIG00011: 0.8692539 0.8692539 1.0201982 1.0201982 1.0201982 :EIG00016: 1.0674103 1.0674103 1.0674103 1.2109465 1.2109465 :EIG00021: 1.2137144 1.6931336 2.7881302 2.7881302 2.7881302 :EIG00026: 2.8160906 2.8160906 2.8160906 3.1454627 3.1454627 :EIG00031: 3.2287846 3.3500662 3.3500662 3.3500662 3.7575708 :EIG00036: 3.7575708 3.7575708 3.8362321 3.8362321 4.3836034 :EIG00041: 4.3836034 4.3836034 4.4334307 4.4334307 4.4334307 :EIG00046: 4.5606299 4.6740057 4.6740057 4.6740057 4.9705167 :EIG00051: 4.9705167 4.9780723 4.9780723 4.9780723 5.1449811 :EIG00056: 5.1471937 5.1499723 5.1499723 5.1499723 5.2826810 :EIG00061: 5.2826810 5.2826810 5.4150302 5.4150302 5.4150302 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.27500000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.7685338 -2.7685338 -1.2329824 -1.2329824 -0.3454955 -0.3454955 -0.3454955 -0.3454955 0.0215750 0.0215750 0.6903711 0.6903711 0.6903711 0.6903711 0.7129541 0.7129541 0.7670342 0.7670342 0.8767317 0.8767317 0.8767317 0.8767317 0.8792700 0.8792700 1.0071423 1.0071423 1.0071423 1.0071423 1.0381231 1.0381231 1.0678664 1.0678664 1.0678664 1.0678664 1.0809684 1.0809684 1.2135282 1.2135282 1.2135282 1.2135282 1.2137144 1.2137144 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.645654 0.724319 1.00000000 :BAN00015: 15 0.653943 0.781394 1.00000000 :BAN00016: 16 0.653943 0.781394 1.00000000 :BAN00017: 17 0.763055 0.785515 1.00000000 :BAN00018: 18 0.763055 0.785515 1.00000000 :BAN00019: 19 0.779310 0.876732 0.99928747 :BAN00020: 20 0.779310 0.876732 0.99928747 :BAN00021: 21 0.792209 0.876732 0.99806779 :BAN00022: 22 0.792209 0.876732 0.99806779 :BAN00023: 23 0.868978 0.879270 0.00264474 :BAN00024: 24 0.868978 0.879270 0.00264474 :BAN00025: 25 0.880125 1.007142 0.00000000 :BAN00026: 26 0.880125 1.007142 0.00000000 :BAN00027: 27 0.883450 1.007142 0.00000000 :BAN00028: 28 0.883450 1.007142 0.00000000 :BAN00029: 29 0.906505 1.038123 0.00000000 Energy to separate low and high energystates: 0.41959 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.36940 :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 = 22.000 :FER : F E R M I - ENERGY = 0.78652 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.091337 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1018 5.5427 0.6901 6.7487 0.0000 0.0000 0.0000 0.4154 0.2905 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: 2.0037 -2.7104 5.3374 -0.6921 0.0780 0.1462 0.0273 0.1774 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0982 0.6361 0.2053 0.6770 0.6121 0.6638 6.7215 0.8187 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.182331 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5308 2.5375 0.0811 0.0237 0.0000 0.0000 0.0000 0.0565 0.0419 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: 1.4762 0.1246 0.1063 -0.3764 0.0273 -0.5419 0.0089 -0.6500 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: 0.0546 0.6711 2.4312 0.6569 0.0538 0.7636 0.0149 0.7661 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = -0.404037980 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.787029357 Ry :2S 001: 2S -1793.156987214 Ry :2PP001: 2P* -1730.764503482 Ry :2P 001: 2P -1382.219656629 Ry :3S 001: 3S -457.975299797 Ry :3PP001: 3P* -429.734870757 Ry :3P 001: 3P -348.518620041 Ry :3DD001: 3D* -304.797493091 Ry :3D 001: 3D -288.745713657 Ry :4S 001: 4S -118.758408140 Ry :4PP001: 4P* -105.904434480 Ry :4P 001: 4P -84.266611541 Ry :4DD001: 4D* -64.113309986 Ry :4D 001: 4D -60.197823004 Ry :5S 001: 5S -26.035934355 Ry :5PP001: 5P* -20.887298969 Ry :5P 001: 5P -15.483648096 Ry :4FF001: 4F* -33.654105094 Ry :4F 001: 4F -32.596713574 Ry :5DD001: 5D* -7.991510396 Ry :5D 001: 5D -7.185124055 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.576915258 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5622.393345 0.000000 10490750.493493 10496372.886838 :RTO002: 2 5.147539 0.000000 122.805316 127.952856 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7257806 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.0905197 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.1823311 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99863 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7287294 :OTO001: TOTAL CHARGE IN SPHERE 1 = 93.0811533 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.1901173 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0163431 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0069644 :DIS : CHARGE DISTANCE ( 0.0163431 for atom 1 spin 1) 0.0116538 :BIG check (qbig,qrms,qtot) 0.545D-02 0.888D-02 0.117D-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 9.44771 DISTAN 0.0013685 :CHARG: CLM CHARGE TOTAL 17.11814 DISTAN 0.0029751 :REDuction and DMIX in Broyd: 1.0770 0.2000 :INFO : Dynamic rescale 0.607D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.0891 Expected 0.0219 Next 0.5926 All 0.0287 :INFO : Bounds 0.122D+00 0.200D+00 0.169D+00 0.122D+00 :DIRM : MEMORY 8/8 RESCALE 6.070 RED 0.089 PRED 0.022 NEXT 0.593 :INFO : DMIXM and Projections 0.122D+00 0.593D+00 :DIRP : |BROYD|= 0.680D-02 |PRATT|= 0.734D-02 ANGLE= 122.2 DEGREES :DIRB : |BROYD|= 0.778D-01 |PRATT|= 0.177D-01 ANGLE= 88.6 DEGREES MSEC1 MIXING SCHEME WITH 0.122 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7334112 :CTO001: TOTAL CHARGE IN SPHERE 1 = 93.0725262 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.1940627 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.261820 ------- CmC.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54368E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.84313E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9174735E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9174735E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1329434E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1329434E-02 :DEN : DENSITY INTEGRALS = -23058.760736 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.64016 -3.64016 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.01580 -3.64016 -1.37563 v5,v5c,v5x -5.01580 -3.64016 -1.37563 :VZERY:v0,v0c,v0x -0.86984 0.00000 -0.86984 v5,v5c,v5x -0.86984 0.00000 -0.86984 :VZERX:v0,v0c,v0x -0.86984 0.00000 -0.86984 v5,v5c,v5x -0.86984 0.00000 -0.86984 ------- CmC.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)= -2.8070 E(BOTTOM)= -3.037 E(TOP)= -2.577 LOCAL ORBITAL :E1_0001: E( 1)= -0.5740 E(BOTTOM)= -1.210 E(TOP)= 0.062 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6050 E(BOTTOM)= 0.605 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5950 E(BOTTOM)= 0.595 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5320 E(BOTTOM)= -0.532 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7740090 -0.5487479 -0.5487479 -0.5487479 0.0229620 :EIG00006: 0.7017494 0.7017494 0.7017494 0.7872366 0.8625743 :EIG00011: 0.8625743 0.8625743 1.0194545 1.0194545 1.0194545 :EIG00016: 1.0652138 1.0652138 1.0652138 1.2098503 1.2098503 :EIG00021: 1.2146425 1.6924488 2.7871843 2.7871843 2.7871843 :EIG00026: 2.8161483 2.8161483 2.8161483 3.1447746 3.1447746 :EIG00031: 3.2285073 3.3504509 3.3504509 3.3504509 3.7584830 :EIG00036: 3.7584830 3.7584830 3.8360603 3.8360603 4.3833044 :EIG00041: 4.3833044 4.3833044 4.4329497 4.4329497 4.4329497 :EIG00046: 4.5604071 4.6738981 4.6738981 4.6738981 4.9709024 :EIG00051: 4.9709024 4.9787423 4.9787423 4.9787423 5.1447350 :EIG00056: 5.1484808 5.1509168 5.1509168 5.1509168 5.2839086 :EIG00061: 5.2839086 5.2839086 5.4163270 5.4163270 5.4163270 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.28000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.7740090 -2.7740090 -1.2376851 -1.2376851 -0.3490117 -0.3490117 -0.3490117 -0.3490117 0.0229620 0.0229620 0.6872132 0.6872132 0.6872132 0.6872132 0.7113574 0.7113574 0.7610351 0.7610351 0.8706779 0.8706779 0.8706779 0.8706779 0.8729425 0.8729425 1.0063405 1.0063405 1.0063405 1.0063405 1.0374389 1.0374389 1.0657219 1.0657219 1.0657219 1.0657219 1.0780400 1.0780400 1.2124552 1.2124552 1.2124552 1.2124552 1.2146425 1.2146425 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.646695 0.720330 1.00000000 :BAN00015: 15 0.655059 0.775715 1.00000000 :BAN00016: 16 0.655059 0.775715 1.00000000 :BAN00017: 17 0.757979 0.779391 1.00000000 :BAN00018: 18 0.757979 0.779391 1.00000000 :BAN00019: 19 0.772950 0.870678 0.99924684 :BAN00020: 20 0.772950 0.870678 0.99924684 :BAN00021: 21 0.786059 0.870678 0.99786040 :BAN00022: 22 0.786059 0.870678 0.99786040 :BAN00023: 23 0.862876 0.872942 0.00289275 :BAN00024: 24 0.862876 0.872942 0.00289275 :BAN00025: 25 0.874038 1.006340 0.00000000 :BAN00026: 26 0.874038 1.006340 0.00000000 :BAN00027: 27 0.877333 1.006340 0.00000000 :BAN00028: 28 0.877333 1.006340 0.00000000 :BAN00029: 29 0.900170 1.037439 0.00000000 Energy to separate low and high energystates: 0.42028 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.36335 :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 = 22.000 :FER : F E R M I - ENERGY = 0.77878 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.364062 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0999 5.5238 0.6386 7.0941 0.0000 0.0000 0.0000 0.4014 0.2521 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: 2.0040 -2.7156 5.3407 -0.6957 0.0783 0.1478 0.0276 0.1792 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: 0.0960 0.6295 0.1831 0.6675 0.5604 0.6632 7.0665 0.8055 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.014509 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5268 2.3791 0.0759 0.0234 0.0000 0.0000 0.0000 0.0556 0.0369 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4744 0.1263 0.1054 -0.3787 0.0272 -0.5451 0.0088 -0.6531 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: 0.0523 0.6676 2.2738 0.6554 0.0487 0.7635 0.0145 0.7605 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = -0.547671303 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.797970224 Ry :2S 001: 2S -1793.168144024 Ry :2PP001: 2P* -1730.775605002 Ry :2P 001: 2P -1382.230815244 Ry :3S 001: 3S -457.986697575 Ry :3PP001: 3P* -429.746258854 Ry :3P 001: 3P -348.530007791 Ry :3DD001: 3D* -304.808878631 Ry :3D 001: 3D -288.757105072 Ry :4S 001: 4S -118.769479187 Ry :4PP001: 4P* -105.915507824 Ry :4P 001: 4P -84.277592122 Ry :4DD001: 4D* -64.124300702 Ry :4D 001: 4D -60.208787512 Ry :5S 001: 5S -26.046031780 Ry :5PP001: 5P* -20.897287422 Ry :5P 001: 5P -15.493226770 Ry :4FF001: 4F* -33.665137083 Ry :4F 001: 4F -32.607731522 Ry :5DD001: 5D* -8.000638086 Ry :5D 001: 5D -7.194084329 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.573108226 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5622.006989 0.000000 10490751.953978 10496373.960967 :RTO002: 2 5.125499 0.000000 122.804736 127.930236 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.6208733 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.3632483 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.0145089 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99863 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7334112 :OTO001: TOTAL CHARGE IN SPHERE 1 = 93.0725262 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.1940627 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2666908 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1364893 :DIS : CHARGE DISTANCE ( 0.2666908 for atom 1 spin 1) 0.2015900 :BIG check (qbig,qrms,qtot) 0.889D-01 0.150D+00 0.202D+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 9.44921 DISTAN 0.0067525 :CHARG: CLM CHARGE TOTAL 17.11802 DISTAN 0.0601927 :REDuction and DMIX in Broyd: 0.7682 0.1536 :INFO : Dynamic rescale 0.655D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 14.7258 Expected 0.5926 Next 0.0279 All 18.2819 :INFO : Bounds 0.612D-01 0.200D+00 0.359D+01 0.612D-01 :DIRM : MEMORY 8/8 RESCALE 6.553 RED 14.726 PRED 0.593 NEXT 0.028 :INFO : DMIXM and Projections 0.612D-01 0.279D-01 :DIRP : |BROYD|= 0.211D-01 |PRATT|= 0.196D-01 ANGLE= 68.4 DEGREES :DIRB : |BROYD|= 0.688D-01 |PRATT|= 0.164D+00 ANGLE= 47.0 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7263457 :CTO001: TOTAL CHARGE IN SPHERE 1 = 93.0810682 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.1925861 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.334961 ------- CmC.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54345E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.84193E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9077573E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9077573E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1335352E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1335352E-02 :DEN : DENSITY INTEGRALS = -23059.135731 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.63566 -3.63566 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.01164 -3.63566 -1.37599 v5,v5c,v5x -5.01164 -3.63566 -1.37599 :VZERY:v0,v0c,v0x -0.86947 0.00000 -0.86947 v5,v5c,v5x -0.86947 0.00000 -0.86947 :VZERX:v0,v0c,v0x -0.86947 0.00000 -0.86947 v5,v5c,v5x -0.86947 0.00000 -0.86947 ------- CmC.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)= -2.8035 E(BOTTOM)= -3.034 E(TOP)= -2.573 LOCAL ORBITAL :E1_0001: E( 1)= -0.5710 E(BOTTOM)= -1.208 E(TOP)= 0.066 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6100 E(BOTTOM)= 0.610 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5950 E(BOTTOM)= 0.595 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5320 E(BOTTOM)= -0.532 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7705283 -0.5462836 -0.5462836 -0.5462836 0.0222683 :EIG00006: 0.7033402 0.7033402 0.7033402 0.7905128 0.8665454 :EIG00011: 0.8665454 0.8665454 1.0197711 1.0197711 1.0197711 :EIG00016: 1.0667395 1.0667395 1.0667395 1.2105296 1.2105296 :EIG00021: 1.2141316 1.6925620 2.7876963 2.7876963 2.7876963 :EIG00026: 2.8160118 2.8160118 2.8160118 3.1450937 3.1450937 :EIG00031: 3.2285387 3.3504767 3.3504767 3.3504767 3.7579208 :EIG00036: 3.7579208 3.7579208 3.8363138 3.8363138 4.3833816 :EIG00041: 4.3833816 4.3833816 4.4332058 4.4332058 4.4332058 :EIG00046: 4.5605730 4.6738559 4.6738559 4.6738559 4.9704267 :EIG00051: 4.9704267 4.9782308 4.9782308 4.9782308 5.1447613 :EIG00056: 5.1474533 5.1501508 5.1501508 5.1501508 5.2832752 :EIG00061: 5.2832752 5.2832752 5.4156900 5.4156900 5.4156900 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.27500000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.7705283 -2.7705283 -1.2346804 -1.2346804 -0.3467452 -0.3467452 -0.3467452 -0.3467452 0.0222683 0.0222683 0.6892148 0.6892148 0.6892148 0.6892148 0.7124813 0.7124813 0.7645384 0.7645384 0.8742997 0.8742997 0.8742997 0.8742997 0.8766873 0.8766873 1.0066998 1.0066998 1.0066998 1.0066998 1.0377139 1.0377139 1.0672166 1.0672166 1.0672166 1.0672166 1.0799732 1.0799732 1.2131163 1.2131163 1.2131163 1.2131163 1.2141316 1.2141316 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.646236 0.722796 1.00000000 :BAN00015: 15 0.654561 0.779161 1.00000000 :BAN00016: 16 0.654561 0.779161 1.00000000 :BAN00017: 17 0.760932 0.783037 1.00000000 :BAN00018: 18 0.760932 0.783037 1.00000000 :BAN00019: 19 0.776745 0.874300 0.99926719 :BAN00020: 20 0.776745 0.874300 0.99926719 :BAN00021: 21 0.789731 0.874300 0.99798434 :BAN00022: 22 0.789731 0.874300 0.99798434 :BAN00023: 23 0.866501 0.876687 0.00274847 :BAN00024: 24 0.866501 0.876687 0.00274847 :BAN00025: 25 0.877699 1.006700 0.00000000 :BAN00026: 26 0.877699 1.006700 0.00000000 :BAN00027: 27 0.880999 1.006700 0.00000000 :BAN00028: 28 0.880999 1.006700 0.00000000 :BAN00029: 29 0.903950 1.037714 0.00000000 Energy to separate low and high energystates: 0.41985 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.36694 :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 = 22.000 :FER : F E R M I - ENERGY = 0.78691 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.100467 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1013 5.5443 0.6937 6.7533 0.0000 0.0000 0.0000 0.4157 0.2940 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: 2.0038 -2.7122 5.3386 -0.6934 0.0781 0.1470 0.0274 0.1784 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: 0.0975 0.6369 0.2057 0.6799 0.6156 0.6637 6.7259 0.8168 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.171658 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5297 2.5276 0.0815 0.0237 0.0000 0.0000 0.0000 0.0564 0.0424 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: 1.4751 0.1255 0.1059 -0.3771 0.0273 -0.5431 0.0089 -0.6515 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: 0.0545 0.6718 2.4216 0.6568 0.0542 0.7617 0.0148 0.7655 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = -0.449894285 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.795189102 Ry :2S 001: 2S -1793.164897630 Ry :2PP001: 2P* -1730.772474371 Ry :2P 001: 2P -1382.227564572 Ry :3S 001: 3S -457.982785556 Ry :3PP001: 3P* -429.742398443 Ry :3P 001: 3P -348.526055764 Ry :3DD001: 3D* -304.805024372 Ry :3D 001: 3D -288.753217829 Ry :4S 001: 4S -118.765147079 Ry :4PP001: 4P* -105.911184255 Ry :4P 001: 4P -84.273186350 Ry :4DD001: 4D* -64.119905466 Ry :4D 001: 4D -60.204366494 Ry :5S 001: 5S -26.041060322 Ry :5PP001: 5P* -20.892308659 Ry :5P 001: 5P -15.488226892 Ry :4FF001: 4F* -33.660711839 Ry :4F 001: 4F -32.603294873 Ry :5DD001: 5D* -7.995713119 Ry :5D 001: 5D -7.189188936 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.573580797 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5622.804244 0.000000 10490753.547756 10496376.352000 :RTO002: 2 5.140171 0.000000 122.803340 127.943511 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7273303 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.0996518 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.1716574 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99864 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7263457 :OTO001: TOTAL CHARGE IN SPHERE 1 = 93.0810682 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.1925861 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0147391 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0158289 :DIS : CHARGE DISTANCE ( 0.0158289 for atom 2 spin 1) 0.0152840 :BIG check (qbig,qrms,qtot) 0.528D-02 0.108D-01 0.153D-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 9.44149 DISTAN 0.0013512 :CHARG: CLM CHARGE TOTAL 17.11811 DISTAN 0.0038155 :REDuction and DMIX in Broyd: 1.0699 0.2000 :INFO : Dynamic rescale 0.601D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.1484 Expected 0.0279 Next 0.4334 All 0.0667 :INFO : Bounds 0.122D+00 0.200D+00 0.231D+00 0.122D+00 :DIRM : MEMORY 8/8 RESCALE 6.005 RED 0.148 PRED 0.028 NEXT 0.433 :INFO : DMIXM and Projections 0.122D+00 0.433D+00 :DIRP : |BROYD|= 0.189D-01 |PRATT|= 0.717D-02 ANGLE= 122.4 DEGREES :DIRB : |BROYD|= 0.956D-01 |PRATT|= 0.219D-01 ANGLE= 121.1 DEGREES MSEC1 MIXING SCHEME WITH 0.122 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7353509 :CTO001: TOTAL CHARGE IN SPHERE 1 = 93.0693048 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.1953443 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.281653 ------- CmC.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54376E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.84368E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9166959E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9166959E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1328224E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1328224E-02 :DEN : DENSITY INTEGRALS = -23058.398857 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.64159 -3.64159 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.01720 -3.64159 -1.37562 v5,v5c,v5x -5.01720 -3.64159 -1.37562 :VZERY:v0,v0c,v0x -0.86996 0.00000 -0.86996 v5,v5c,v5x -0.86996 0.00000 -0.86996 :VZERX:v0,v0c,v0x -0.86996 0.00000 -0.86996 v5,v5c,v5x -0.86996 0.00000 -0.86996 ------- CmC.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)= -2.8095 E(BOTTOM)= -3.039 E(TOP)= -2.580 LOCAL ORBITAL :E1_0001: E( 1)= -0.5760 E(BOTTOM)= -1.212 E(TOP)= 0.060 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6050 E(BOTTOM)= 0.605 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5950 E(BOTTOM)= 0.595 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5300 E(BOTTOM)= -0.530 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7762733 -0.5503223 -0.5503223 -0.5503223 0.0234156 :EIG00006: 0.7006423 0.7006423 0.7006423 0.7848750 0.8597775 :EIG00011: 0.8597775 0.8597775 1.0191398 1.0191398 1.0191398 :EIG00016: 1.0641780 1.0641780 1.0641780 1.2093848 1.2093848 :EIG00021: 1.2149374 1.6919917 2.7867612 2.7867612 2.7867612 :EIG00026: 2.8159517 2.8159517 2.8159517 3.1444884 3.1444884 :EIG00031: 3.2283703 3.3503663 3.3503663 3.3503663 3.7581292 :EIG00036: 3.7581292 3.7581292 3.8359092 3.8359092 4.3831500 :EIG00041: 4.3831500 4.3831500 4.4327389 4.4327389 4.4327389 :EIG00046: 4.5602214 4.6738282 4.6738282 4.6738282 4.9710603 :EIG00051: 4.9710603 4.9789044 4.9789044 4.9789044 5.1446265 :EIG00056: 5.1489135 5.1512690 5.1512690 5.1512690 5.2830768 :EIG00061: 5.2830768 5.2830768 5.4157535 5.4157535 5.4157535 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.28000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.7762733 -2.7762733 -1.2396485 -1.2396485 -0.3504584 -0.3504584 -0.3504584 -0.3504584 0.0234156 0.0234156 0.6858062 0.6858062 0.6858062 0.6858062 0.7105829 0.7105829 0.7585090 0.7585090 0.8681295 0.8681295 0.8681295 0.8681295 0.8703015 0.8703015 1.0060020 1.0060020 1.0060020 1.0060020 1.0371483 1.0371483 1.0647095 1.0647095 1.0647095 1.0647095 1.0767300 1.0767300 1.2119992 1.2119992 1.2119992 1.2119992 1.2149374 1.2149374 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.647018 0.718583 1.00000000 :BAN00015: 15 0.655410 0.773225 1.00000000 :BAN00016: 16 0.655410 0.773225 1.00000000 :BAN00017: 17 0.755808 0.776786 1.00000000 :BAN00018: 18 0.755808 0.776786 1.00000000 :BAN00019: 19 0.770273 0.868130 0.99923340 :BAN00020: 20 0.770273 0.868130 0.99923340 :BAN00021: 21 0.783466 0.868130 0.99778671 :BAN00022: 22 0.783466 0.868130 0.99778671 :BAN00023: 23 0.860333 0.870302 0.00297989 :BAN00024: 24 0.860333 0.870302 0.00297989 :BAN00025: 25 0.871498 1.006002 0.00000000 :BAN00026: 26 0.871498 1.006002 0.00000000 :BAN00027: 27 0.874788 1.006002 0.00000000 :BAN00028: 28 0.874788 1.006002 0.00000000 :BAN00029: 29 0.897530 1.037148 0.00000000 Energy to separate low and high energystates: 0.42049 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.36083 :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 = 22.000 :FER : F E R M I - ENERGY = 0.78776 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.110237 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1006 5.5485 0.6998 6.7534 0.0000 0.0000 0.0000 0.4167 0.2992 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: 2.0041 -2.7177 5.3421 -0.6972 0.0784 0.1483 0.0278 0.1798 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: 0.0965 0.6393 0.2065 0.6696 0.6215 0.6644 6.7256 0.8119 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.163667 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5285 2.5209 0.0815 0.0236 0.0000 0.0000 0.0000 0.0561 0.0425 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: 1.4738 0.1268 0.1050 -0.3798 0.0271 -0.5467 0.0088 -0.6550 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: 0.0547 0.6618 2.4159 0.6576 0.0543 0.7532 0.0147 0.7600 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = -0.589548582 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.802033632 Ry :2S 001: 2S -1793.172336952 Ry :2PP001: 2P* -1730.779763696 Ry :2P 001: 2P -1382.235009749 Ry :3S 001: 3S -457.991105158 Ry :3PP001: 3P* -429.750650838 Ry :3P 001: 3P -348.534426065 Ry :3DD001: 3D* -304.813266492 Ry :3D 001: 3D -288.761503102 Ry :4S 001: 4S -118.773949398 Ry :4PP001: 4P* -105.919975595 Ry :4P 001: 4P -84.282054949 Ry :4DD001: 4D* -64.128760347 Ry :4D 001: 4D -60.213245278 Ry :5S 001: 5S -26.050240514 Ry :5PP001: 5P* -20.901452911 Ry :5P 001: 5P -15.497226979 Ry :4FF001: 4F* -33.669605942 Ry :4F 001: 4F -32.612199142 Ry :5DD001: 5D* -8.004449671 Ry :5D 001: 5D -7.197826057 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.571990597 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5624.903436 0.000000 10490752.204727 10496377.108163 :RTO002: 2 5.133838 0.000000 122.804768 127.938606 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7255533 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.1094252 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.1636667 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99865 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7353509 :OTO001: TOTAL CHARGE IN SPHERE 1 = 93.0693048 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.1953443 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0306315 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0243210 :DIS : CHARGE DISTANCE ( 0.0306315 for atom 1 spin 1) 0.0274762 :BIG check (qbig,qrms,qtot) 0.102D-01 0.196D-01 0.275D-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 9.44823 DISTAN 0.0016297 :CHARG: CLM CHARGE TOTAL 17.11797 DISTAN 0.0072897 :REDuction and DMIX in Broyd: 1.0465 0.2000 :INFO : Dynamic rescale 0.579D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 1.5977 Expected 0.4334 Next 0.2360 All 1.8518 :INFO : Bounds 0.661D-01 0.200D+00 0.424D+00 0.661D-01 :DIRM : MEMORY 8/8 RESCALE 5.787 RED 1.598 PRED 0.433 NEXT 0.236 :INFO : DMIXM and Projections 0.661D-01 0.236D+00 :DIRP : |BROYD|= 0.246D-01 |PRATT|= 0.450D-02 ANGLE= 121.9 DEGREES :DIRB : |BROYD|= 0.117D+00 |PRATT|= 0.218D-01 ANGLE= 141.9 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7465549 :CTO001: TOTAL CHARGE IN SPHERE 1 = 93.0547471 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.1986980 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.346857 ------- CmC.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54412E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.84581E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9370840E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9370840E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1320720E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1320720E-02 :DEN : DENSITY INTEGRALS = -23057.507759 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.64892 -3.64892 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.02404 -3.64892 -1.37512 v5,v5c,v5x -5.02404 -3.64892 -1.37512 :VZERY:v0,v0c,v0x -0.87057 0.00000 -0.87057 v5,v5c,v5x -0.87057 0.00000 -0.87057 :VZERX:v0,v0c,v0x -0.87057 0.00000 -0.87057 v5,v5c,v5x -0.87057 0.00000 -0.87057 ------- CmC.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)= -2.8165 E(BOTTOM)= -3.046 E(TOP)= -2.587 LOCAL ORBITAL :E1_0001: E( 1)= -0.5810 E(BOTTOM)= -1.216 E(TOP)= 0.054 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5900 E(BOTTOM)= 0.590 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5280 E(BOTTOM)= -0.528 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7832320 -0.5552218 -0.5552218 -0.5552218 0.0248108 :EIG00006: 0.6972526 0.6972526 0.6972526 0.7780468 0.8515939 :EIG00011: 0.8515939 0.8515939 1.0183812 1.0183812 1.0183812 :EIG00016: 1.0611984 1.0611984 1.0611984 1.2079943 1.2079943 :EIG00021: 1.2159262 1.6913085 2.7857793 2.7857793 2.7857793 :EIG00026: 2.8158432 2.8158432 2.8158432 3.1438681 3.1438681 :EIG00031: 3.2281758 3.3502105 3.3502105 3.3502105 3.7582208 :EIG00036: 3.7582208 3.7582208 3.8356814 3.8356814 4.3831536 :EIG00041: 4.3831536 4.3831536 4.4321733 4.4321733 4.4321733 :EIG00046: 4.5598127 4.6738139 4.6738139 4.6738139 4.9718398 :EIG00051: 4.9718398 4.9797086 4.9797086 4.9797086 5.1444686 :EIG00056: 5.1506867 5.1526674 5.1526674 5.1526674 5.2825255 :EIG00061: 5.2825255 5.2825255 5.4155786 5.4155786 5.4155786 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.28750000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.7832320 -2.7832320 -1.2456512 -1.2456512 -0.3549667 -0.3549667 -0.3549667 -0.3549667 0.0248108 0.0248108 0.6815478 0.6815478 0.6815478 0.6815478 0.7081654 0.7081654 0.7512012 0.7512012 0.8606677 0.8606677 0.8606677 0.8606677 0.8625845 0.8625845 1.0051665 1.0051665 1.0051665 1.0051665 1.0364664 1.0364664 1.0618050 1.0618050 1.0618050 1.0618050 1.0729235 1.0729235 1.2106424 1.2106424 1.2106424 1.2106424 1.2159262 1.2159262 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.647962 0.713355 1.00000000 :BAN00015: 15 0.656434 0.766773 1.00000000 :BAN00016: 16 0.656434 0.766773 1.00000000 :BAN00017: 17 0.749450 0.769086 1.00000000 :BAN00018: 18 0.749450 0.769086 1.00000000 :BAN00019: 19 0.762504 0.860668 0.99918958 :BAN00020: 20 0.762504 0.860668 0.99918958 :BAN00021: 21 0.775869 0.860668 0.99753691 :BAN00022: 22 0.775869 0.860668 0.99753691 :BAN00023: 23 0.852871 0.862585 0.00327351 :BAN00024: 24 0.852871 0.862585 0.00327351 :BAN00025: 25 0.863969 1.005167 0.00000000 :BAN00026: 26 0.863969 1.005167 0.00000000 :BAN00027: 27 0.867278 1.005167 0.00000000 :BAN00028: 28 0.867278 1.005167 0.00000000 :BAN00029: 29 0.889778 1.036466 0.00000000 Energy to separate low and high energystates: 0.42127 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.35343 :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 = 22.000 :FER : F E R M I - ENERGY = 0.78014 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.360140 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1007 5.5302 0.6503 7.0714 0.0000 0.0000 0.0000 0.4067 0.2587 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: 2.0043 -2.7244 5.3462 -0.7018 0.0786 0.1498 0.0283 0.1815 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: 0.0964 0.6323 0.1839 0.6649 0.5716 0.6593 7.0431 0.7982 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.015052 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5253 2.3818 0.0755 0.0232 0.0000 0.0000 0.0000 0.0552 0.0368 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: 1.4723 0.1284 0.1039 -0.3829 0.0270 -0.5507 0.0088 -0.6587 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: 0.0530 0.6663 2.2779 0.6530 0.0485 0.7548 0.0144 0.7528 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = -0.786011968 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.810402114 Ry :2S 001: 2S -1793.181436978 Ry :2PP001: 2P* -1730.788680277 Ry :2P 001: 2P -1382.244116511 Ry :3S 001: 3S -458.001240586 Ry :3PP001: 3P* -429.760709337 Ry :3P 001: 3P -348.544614843 Ry :3DD001: 3D* -304.823314556 Ry :3D 001: 3D -288.771600308 Ry :4S 001: 4S -118.784555604 Ry :4PP001: 4P* -105.930570377 Ry :4P 001: 4P -84.292726441 Ry :4DD001: 4D* -64.139419933 Ry :4D 001: 4D -60.223929824 Ry :5S 001: 5S -26.061280028 Ry :5PP001: 5P* -20.912451332 Ry :5P 001: 5P -15.508062568 Ry :4FF001: 4F* -33.680321977 Ry :4F 001: 4F -32.622925225 Ry :5DD001: 5D* -8.014976478 Ry :5D 001: 5D -7.208236103 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.570081371 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5629.495015 0.000000 10490750.662754 10496380.157769 :RTO002: 2 5.116649 0.000000 122.806526 127.923175 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.6242544 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.3593316 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.0150522 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99864 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7465549 :OTO001: TOTAL CHARGE IN SPHERE 1 = 93.0547471 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.1986980 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2831440 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1398394 :DIS : CHARGE DISTANCE ( 0.2831440 for atom 1 spin 1) 0.2114917 :BIG check (qbig,qrms,qtot) 0.944D-01 0.158D+00 0.211D+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 9.45779 DISTAN 0.0067299 :CHARG: CLM CHARGE TOTAL 17.11779 DISTAN 0.0634600 :REDuction and DMIX in Broyd: 0.7551 0.1510 :INFO : Dynamic rescale 0.578D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 6.8131 Expected 0.2360 Next 0.0211 All 8.5605 :INFO : Bounds 0.331D-01 0.200D+00 0.473D+01 0.331D-01 :DIRM : MEMORY 8/8 RESCALE 5.777 RED 6.813 PRED 0.236 NEXT 0.021 :INFO : DMIXM and Projections 0.331D-01 0.211D-01 :DIRP : |BROYD|= 0.629D-02 |PRATT|= 0.928D-02 ANGLE= 125.4 DEGREES :DIRB : |BROYD|= 0.538D-01 |PRATT|= 0.932D-01 ANGLE= 153.8 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7508630 :CTO001: TOTAL CHARGE IN SPHERE 1 = 93.0487918 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2003453 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.453443 ------- CmC.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54427E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.84672E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9409673E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9409673E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1318474E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1318474E-02 :DEN : DENSITY INTEGRALS = -23057.012438 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65180 -3.65180 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.02677 -3.65180 -1.37497 v5,v5c,v5x -5.02677 -3.65180 -1.37497 :VZERY:v0,v0c,v0x -0.87081 0.00000 -0.87081 v5,v5c,v5x -0.87081 0.00000 -0.87081 :VZERX:v0,v0c,v0x -0.87081 0.00000 -0.87081 v5,v5c,v5x -0.87081 0.00000 -0.87081 ------- CmC.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)= -2.8200 E(BOTTOM)= -3.049 E(TOP)= -2.591 LOCAL ORBITAL :E1_0001: E( 1)= -0.5840 E(BOTTOM)= -1.218 E(TOP)= 0.050 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5950 E(BOTTOM)= 0.595 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5900 E(BOTTOM)= 0.590 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5280 E(BOTTOM)= -0.528 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7867033 -0.5576517 -0.5576517 -0.5576517 0.0254393 :EIG00006: 0.6954424 0.6954424 0.6954424 0.7745158 0.8474141 :EIG00011: 0.8474141 0.8474141 1.0179386 1.0179386 1.0179386 :EIG00016: 1.0597135 1.0597135 1.0597135 1.2072748 1.2072748 :EIG00021: 1.2163494 1.6909524 2.7851527 2.7851527 2.7851527 :EIG00026: 2.8158083 2.8158083 2.8158083 3.1434562 3.1434562 :EIG00031: 3.2280068 3.3501631 3.3501631 3.3501631 3.7585777 :EIG00036: 3.7585777 3.7585777 3.8353973 3.8353973 4.3829428 :EIG00041: 4.3829428 4.3829428 4.4318573 4.4318573 4.4318573 :EIG00046: 4.5595496 4.6737389 4.6737389 4.6737389 4.9721463 :EIG00051: 4.9721463 4.9800804 4.9800804 4.9800804 5.1443357 :EIG00056: 5.1514778 5.1532507 5.1532507 5.1532507 5.2829292 :EIG00061: 5.2829292 5.2829292 5.4160247 5.4160247 5.4160247 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.29000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.7867033 -2.7867033 -1.2486479 -1.2486479 -0.3572026 -0.3572026 -0.3572026 -0.3572026 0.0254393 0.0254393 0.6792989 0.6792989 0.6792989 0.6792989 0.7068458 0.7068458 0.7474385 0.7474385 0.8568518 0.8568518 0.8568518 0.8568518 0.8586320 0.8586320 1.0046854 1.0046854 1.0046854 1.0046854 1.0360619 1.0360619 1.0603621 1.0603621 1.0603621 1.0603621 1.0710133 1.0710133 1.2099388 1.2099388 1.2099388 1.2099388 1.2163494 1.2163494 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.648381 0.710837 1.00000000 :BAN00015: 15 0.656894 0.762743 1.00000000 :BAN00016: 16 0.656894 0.762743 1.00000000 :BAN00017: 17 0.745980 0.765663 1.00000000 :BAN00018: 18 0.745980 0.765663 1.00000000 :BAN00019: 19 0.758556 0.856852 0.99916462 :BAN00020: 20 0.758556 0.856852 0.99916462 :BAN00021: 21 0.771993 0.856852 0.99740591 :BAN00022: 22 0.771993 0.856852 0.99740591 :BAN00023: 23 0.849048 0.858632 0.00342947 :BAN00024: 24 0.849048 0.858632 0.00342947 :BAN00025: 25 0.860117 1.004685 0.00000000 :BAN00026: 26 0.860117 1.004685 0.00000000 :BAN00027: 27 0.863447 1.004685 0.00000000 :BAN00028: 28 0.863447 1.004685 0.00000000 :BAN00029: 29 0.885817 1.036062 0.00000000 Energy to separate low and high energystates: 0.42159 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.34964 :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 = 22.000 :FER : F E R M I - ENERGY = 0.78078 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.371439 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1007 5.5306 0.6530 7.0797 0.0000 0.0000 0.0000 0.4087 0.2595 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: 2.0045 -2.7277 5.3483 -0.7041 0.0788 0.1505 0.0285 0.1823 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: 0.0962 0.6313 0.1823 0.6665 0.5742 0.6586 7.0512 0.7957 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.007347 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5247 2.3750 0.0753 0.0231 0.0000 0.0000 0.0000 0.0550 0.0366 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: 1.4714 0.1291 0.1034 -0.3846 0.0269 -0.5529 0.0088 -0.6610 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: 0.0532 0.6653 2.2716 0.6525 0.0484 0.7520 0.0143 0.7520 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = -0.874049586 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.815406777 Ry :2S 001: 2S -1793.186752776 Ry :2PP001: 2P* -1730.793916502 Ry :2P 001: 2P -1382.249435573 Ry :3S 001: 3S -458.007032961 Ry :3PP001: 3P* -429.766465856 Ry :3P 001: 3P -348.550433595 Ry :3DD001: 3D* -304.829064416 Ry :3D 001: 3D -288.777373306 Ry :4S 001: 4S -118.790573959 Ry :4PP001: 4P* -105.936582906 Ry :4P 001: 4P -84.298765175 Ry :4DD001: 4D* -64.145451132 Ry :4D 001: 4D -60.229968934 Ry :5S 001: 5S -26.067264759 Ry :5PP001: 5P* -20.918393118 Ry :5P 001: 5P -15.513841130 Ry :4FF001: 4F* -33.686373954 Ry :4F 001: 4F -32.628980238 Ry :5DD001: 5D* -8.020533527 Ry :5D 001: 5D -7.213710370 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.568966199 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5631.593237 0.000000 10490750.321287 10496381.914524 :RTO002: 2 5.113093 0.000000 122.807102 127.920196 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.6206650 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.3706324 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.0073465 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99864 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7508630 :OTO001: TOTAL CHARGE IN SPHERE 1 = 93.0487918 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2003453 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2997964 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1469994 :DIS : CHARGE DISTANCE ( 0.2997964 for atom 1 spin 1) 0.2233979 :BIG check (qbig,qrms,qtot) 0.999D-01 0.167D+00 0.223D+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 9.45903 DISTAN 0.0070514 :CHARG: CLM CHARGE TOTAL 17.11771 DISTAN 0.0671073 :REDuction and DMIX in Broyd: 0.7397 0.1479 :INFO : Dynamic rescale 0.577D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 1.0526 Expected 0.0211 Next 0.0206 All 1.0574 :INFO : Bounds 0.313D-01 0.200D+00 0.486D+01 0.313D-01 :DIRM : MEMORY 8/8 RESCALE 5.770 RED 1.053 PRED 0.021 NEXT 0.021 :INFO : DMIXM and Projections 0.313D-01 0.206D-01 :DIRP : |BROYD|= 0.232D-02 |PRATT|= 0.918D-02 ANGLE= 105.5 DEGREES :DIRB : |BROYD|= 0.493D-02 |PRATT|= 0.932D-01 ANGLE= 88.9 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7511863 :CTO001: TOTAL CHARGE IN SPHERE 1 = 93.0483940 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2004197 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.495699 ------- CmC.scf0 -------- --------- :ITE054: 54. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54427E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.84677E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9440778E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9440778E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1318064E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1318064E-02 :DEN : DENSITY INTEGRALS = -23057.024442 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65201 -3.65201 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.02696 -3.65201 -1.37495 v5,v5c,v5x -5.02696 -3.65201 -1.37495 :VZERY:v0,v0c,v0x -0.87082 0.00000 -0.87082 v5,v5c,v5x -0.87082 0.00000 -0.87082 :VZERX:v0,v0c,v0x -0.87082 0.00000 -0.87082 v5,v5c,v5x -0.87082 0.00000 -0.87082 ------- CmC.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)= -2.8200 E(BOTTOM)= -3.049 E(TOP)= -2.591 LOCAL ORBITAL :E1_0001: E( 1)= -0.5840 E(BOTTOM)= -1.218 E(TOP)= 0.050 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5950 E(BOTTOM)= 0.595 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5900 E(BOTTOM)= 0.590 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5280 E(BOTTOM)= -0.528 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7867097 -0.5576611 -0.5576611 -0.5576611 0.0254766 :EIG00006: 0.6954668 0.6954668 0.6954668 0.7745436 0.8474368 :EIG00011: 0.8474368 0.8474368 1.0179553 1.0179553 1.0179553 :EIG00016: 1.0597479 1.0597479 1.0597479 1.2072812 1.2072812 :EIG00021: 1.2163826 1.6909873 2.7851741 2.7851741 2.7851741 :EIG00026: 2.8158376 2.8158376 2.8158376 3.1434683 3.1434683 :EIG00031: 3.2280286 3.3501942 3.3501942 3.3501942 3.7586123 :EIG00036: 3.7586123 3.7586123 3.8354210 3.8354210 4.3829670 :EIG00041: 4.3829670 4.3829670 4.4318674 4.4318674 4.4318674 :EIG00046: 4.5595798 4.6737615 4.6737615 4.6737615 4.9721694 :EIG00051: 4.9721694 4.9801077 4.9801077 4.9801077 5.1443511 :EIG00056: 5.1515194 5.1532844 5.1532844 5.1532844 5.2829625 :EIG00061: 5.2829625 5.2829625 5.4160607 5.4160607 5.4160607 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.29000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.7867097 -2.7867097 -1.2486576 -1.2486576 -0.3572109 -0.3572109 -0.3572109 -0.3572109 0.0254766 0.0254766 0.6793227 0.6793227 0.6793227 0.6793227 0.7068717 0.7068717 0.7474662 0.7474662 0.8568753 0.8568753 0.8568753 0.8568753 0.8586551 0.8586551 1.0047014 1.0047014 1.0047014 1.0047014 1.0360793 1.0360793 1.0603965 1.0603965 1.0603965 1.0603965 1.0710450 1.0710450 1.2099457 1.2099457 1.2099457 1.2099457 1.2163826 1.2163826 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.648411 0.710867 1.00000000 :BAN00015: 15 0.656925 0.762767 1.00000000 :BAN00016: 16 0.656925 0.762767 1.00000000 :BAN00017: 17 0.746007 0.765682 1.00000000 :BAN00018: 18 0.746007 0.765682 1.00000000 :BAN00019: 19 0.758582 0.856875 0.99916420 :BAN00020: 20 0.758582 0.856875 0.99916420 :BAN00021: 21 0.772013 0.856875 0.99740345 :BAN00022: 22 0.772013 0.856875 0.99740345 :BAN00023: 23 0.849069 0.858655 0.00343235 :BAN00024: 24 0.849069 0.858655 0.00343235 :BAN00025: 25 0.860134 1.004701 0.00000000 :BAN00026: 26 0.860134 1.004701 0.00000000 :BAN00027: 27 0.863464 1.004701 0.00000000 :BAN00028: 28 0.863464 1.004701 0.00000000 :BAN00029: 29 0.885838 1.036079 0.00000000 Energy to separate low and high energystates: 0.42162 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.34966 :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 = 22.000 :FER : F E R M I - ENERGY = 0.78150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.360227 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1015 5.5318 0.6546 7.0649 0.0000 0.0000 0.0000 0.4075 0.2622 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: 2.0045 -2.7278 5.3483 -0.7042 0.0788 0.1505 0.0285 0.1823 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: 0.0970 0.6196 0.1835 0.6678 0.5758 0.6613 7.0363 0.7960 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.012091 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5247 2.3794 0.0755 0.0231 0.0000 0.0000 0.0000 0.0550 0.0369 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: 1.4714 0.1292 0.1034 -0.3846 0.0269 -0.5529 0.0088 -0.6610 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: 0.0533 0.6625 2.2761 0.6539 0.0486 0.7522 0.0144 0.7521 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = -0.875484294 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.815232096 Ry :2S 001: 2S -1793.186590553 Ry :2PP001: 2P* -1730.793751726 Ry :2P 001: 2P -1382.249273315 Ry :3S 001: 3S -458.006872670 Ry :3PP001: 3P* -429.766305833 Ry :3P 001: 3P -348.550272057 Ry :3DD001: 3D* -304.828905076 Ry :3D 001: 3D -288.777213697 Ry :4S 001: 4S -118.790398052 Ry :4PP001: 4P* -105.936407333 Ry :4P 001: 4P -84.298589790 Ry :4DD001: 4D* -64.145276849 Ry :4D 001: 4D -60.229795073 Ry :5S 001: 5S -26.067143224 Ry :5PP001: 5P* -20.918277425 Ry :5P 001: 5P -15.513746775 Ry :4FF001: 4F* -33.686202542 Ry :4F 001: 4F -32.628808938 Ry :5DD001: 5D* -8.020457168 Ry :5D 001: 5D -7.213640486 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.568949596 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5633.227212 0.000000 10490750.236935 10496383.464147 :RTO002: 2 5.113366 0.000000 122.807166 127.920532 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.6271340 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.3594197 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.0120905 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99864 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7511863 :OTO001: TOTAL CHARGE IN SPHERE 1 = 93.0483940 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2004197 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2892395 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1434412 :DIS : CHARGE DISTANCE ( 0.2892395 for atom 1 spin 1) 0.2163404 :BIG check (qbig,qrms,qtot) 0.964D-01 0.161D+00 0.216D+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 9.46019 DISTAN 0.0068668 :CHARG: CLM CHARGE TOTAL 17.11771 DISTAN 0.0648220 :REDuction and DMIX in Broyd: 0.7488 0.1498 :INFO : Dynamic rescale 0.576D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.9699 Expected 0.0206 Next 0.0209 All 0.9660 :INFO : Bounds 0.324D-01 0.200D+00 0.478D+01 0.324D-01 :DIRM : MEMORY 8/8 RESCALE 5.756 RED 0.970 PRED 0.021 NEXT 0.021 :INFO : DMIXM and Projections 0.324D-01 0.209D-01 :DIRP : |BROYD|= 0.716D-02 |PRATT|= 0.924D-02 ANGLE= 64.1 DEGREES :DIRB : |BROYD|= 0.341D-01 |PRATT|= 0.932D-01 ANGLE= 34.4 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7480147 :CTO001: TOTAL CHARGE IN SPHERE 1 = 93.0525756 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.1994096 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.497450 ------- CmC.scf0 -------- --------- :ITE055: 55. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54418E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.84616E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9365975E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9365975E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1320368E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1320368E-02 :DEN : DENSITY INTEGRALS = -23057.292735 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.64994 -3.64994 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.02503 -3.64994 -1.37508 v5,v5c,v5x -5.02503 -3.64994 -1.37508 :VZERY:v0,v0c,v0x -0.87065 0.00000 -0.87065 v5,v5c,v5x -0.87065 0.00000 -0.87065 :VZERX:v0,v0c,v0x -0.87065 0.00000 -0.87065 v5,v5c,v5x -0.87065 0.00000 -0.87065 ------- CmC.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)= -2.8180 E(BOTTOM)= -3.047 E(TOP)= -2.589 LOCAL ORBITAL :E1_0001: E( 1)= -0.5830 E(BOTTOM)= -1.218 E(TOP)= 0.052 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5950 E(BOTTOM)= 0.595 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5900 E(BOTTOM)= 0.590 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5280 E(BOTTOM)= -0.528 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7846651 -0.5562213 -0.5562213 -0.5562213 0.0250734 :EIG00006: 0.6965051 0.6965051 0.6965051 0.7765669 0.8498559 :EIG00011: 0.8498559 0.8498559 1.0181871 1.0181871 1.0181871 :EIG00016: 1.0606103 1.0606103 1.0606103 1.2076963 1.2076963 :EIG00021: 1.2160991 1.6912559 2.7855114 2.7855114 2.7855114 :EIG00026: 2.8159463 2.8159463 2.8159463 3.1436909 3.1436909 :EIG00031: 3.2280948 3.3502914 3.3502914 3.3502914 3.7588437 :EIG00036: 3.7588437 3.7588437 3.8355676 3.8355676 4.3830563 :EIG00041: 4.3830563 4.3830563 4.4320393 4.4320393 4.4320393 :EIG00046: 4.5596999 4.6737722 4.6737722 4.6737722 4.9719507 :EIG00051: 4.9719507 4.9799091 4.9799091 4.9799091 5.1444051 :EIG00056: 5.1510310 5.1528935 5.1528935 5.1528935 5.2836028 :EIG00061: 5.2836028 5.2836028 5.4164995 5.4164995 5.4164995 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.28750000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.7846651 -2.7846651 -1.2468992 -1.2468992 -0.3558847 -0.3558847 -0.3558847 -0.3558847 0.0250734 0.0250734 0.6806211 0.6806211 0.6806211 0.6806211 0.7076221 0.7076221 0.7496367 0.7496367 0.8590822 0.8590822 0.8590822 0.8590822 0.8609333 0.8609333 1.0049570 1.0049570 1.0049570 1.0049570 1.0362877 1.0362877 1.0612345 1.0612345 1.0612345 1.0612345 1.0721465 1.0721465 1.2103507 1.2103507 1.2103507 1.2103507 1.2160991 1.2160991 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.648141 0.712225 1.00000000 :BAN00015: 15 0.656631 0.765106 1.00000000 :BAN00016: 16 0.656631 0.765106 1.00000000 :BAN00017: 17 0.748065 0.767455 1.00000000 :BAN00018: 18 0.748065 0.767455 1.00000000 :BAN00019: 19 0.760868 0.859082 0.99917741 :BAN00020: 20 0.760868 0.859082 0.99917741 :BAN00021: 21 0.774268 0.859082 0.99747619 :BAN00022: 22 0.774268 0.859082 0.99747619 :BAN00023: 23 0.851272 0.860933 0.00334639 :BAN00024: 24 0.851272 0.860933 0.00334639 :BAN00025: 25 0.862361 1.004957 0.00000000 :BAN00026: 26 0.862361 1.004957 0.00000000 :BAN00027: 27 0.865679 1.004957 0.00000000 :BAN00028: 28 0.865679 1.004957 0.00000000 :BAN00029: 29 0.888122 1.036288 0.00000000 Energy to separate low and high energystates: 0.42140 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.35184 :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 = 22.000 :FER : F E R M I - ENERGY = 0.78128 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.366459 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1007 5.5305 0.6516 7.0761 0.0000 0.0000 0.0000 0.4065 0.2603 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: 2.0044 -2.7258 5.3471 -0.7028 0.0787 0.1501 0.0284 0.1818 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: 0.0963 0.6219 0.1834 0.6680 0.5729 0.6615 7.0477 0.7977 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.009504 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5250 2.3764 0.0756 0.0232 0.0000 0.0000 0.0000 0.0551 0.0369 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: 1.4719 0.1287 0.1037 -0.3836 0.0269 -0.5518 0.0088 -0.6600 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: 0.0531 0.6613 2.2728 0.6541 0.0487 0.7543 0.0144 0.7540 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = -0.817601419 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.812643615 Ry :2S 001: 2S -1793.183790250 Ry :2PP001: 2P* -1730.791004314 Ry :2P 001: 2P -1382.246471076 Ry :3S 001: 3S -458.003780746 Ry :3PP001: 3P* -429.763235066 Ry :3P 001: 3P -348.547166528 Ry :3DD001: 3D* -304.825837027 Ry :3D 001: 3D -288.774132172 Ry :4S 001: 4S -118.787198216 Ry :4PP001: 4P* -105.933210392 Ry :4P 001: 4P -84.295376275 Ry :4DD001: 4D* -64.142065832 Ry :4D 001: 4D -60.226578360 Ry :5S 001: 5S -26.063856117 Ry :5PP001: 5P* -20.915004837 Ry :5P 001: 5P -15.510530363 Ry :4FF001: 4F* -33.682973584 Ry :4F 001: 4F -32.625577880 Ry :5DD001: 5D* -8.017337876 Ry :5D 001: 5D -7.210557786 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.569513497 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5630.309332 0.000000 10490750.611984 10496380.921315 :RTO002: 2 5.114899 0.000000 122.806653 127.921552 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.6234927 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.3656513 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.0095037 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99865 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7480147 :OTO001: TOTAL CHARGE IN SPHERE 1 = 93.0525756 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.1994096 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2904866 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1446119 :DIS : CHARGE DISTANCE ( 0.2904866 for atom 1 spin 1) 0.2175492 :BIG check (qbig,qrms,qtot) 0.968D-01 0.162D+00 0.218D+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 9.45747 DISTAN 0.0069518 :CHARG: CLM CHARGE TOTAL 17.11776 DISTAN 0.0651505 :REDuction and DMIX in Broyd: 0.7472 0.1494 :INFO : Dynamic rescale 0.574D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 1.0087 Expected 0.0209 Next 0.0202 All 1.0051 :INFO : Bounds 0.322D-01 0.200D+00 0.495D+01 0.322D-01 :DIRM : MEMORY 8/8 RESCALE 5.743 RED 1.009 PRED 0.021 NEXT 0.020 :INFO : DMIXM and Projections 0.322D-01 0.202D-01 :DIRP : |BROYD|= 0.601D-02 |PRATT|= 0.928D-02 ANGLE= 119.7 DEGREES :DIRB : |BROYD|= 0.331D-01 |PRATT|= 0.932D-01 ANGLE= 150.6 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7507972 :CTO001: TOTAL CHARGE IN SPHERE 1 = 93.0487772 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2004256 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.466025 ------- CmC.scf0 -------- --------- :ITE056: 56. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54426E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.84673E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9416932E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9416932E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1318159E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1318159E-02 :DEN : DENSITY INTEGRALS = -23057.005218 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65176 -3.65176 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.02674 -3.65176 -1.37499 v5,v5c,v5x -5.02674 -3.65176 -1.37499 :VZERY:v0,v0c,v0x -0.87080 0.00000 -0.87080 v5,v5c,v5x -0.87080 0.00000 -0.87080 :VZERX:v0,v0c,v0x -0.87080 0.00000 -0.87080 v5,v5c,v5x -0.87080 0.00000 -0.87080 ------- CmC.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)= -2.8200 E(BOTTOM)= -3.049 E(TOP)= -2.591 LOCAL ORBITAL :E1_0001: E( 1)= -0.5840 E(BOTTOM)= -1.218 E(TOP)= 0.050 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5950 E(BOTTOM)= 0.595 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5900 E(BOTTOM)= 0.590 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5280 E(BOTTOM)= -0.528 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7867181 -0.5576620 -0.5576620 -0.5576620 0.0254506 :EIG00006: 0.6954374 0.6954374 0.6954374 0.7744981 0.8473928 :EIG00011: 0.8473928 0.8473928 1.0179332 1.0179332 1.0179332 :EIG00016: 1.0597142 1.0597142 1.0597142 1.2072712 1.2072712 :EIG00021: 1.2163548 1.6909405 2.7851493 2.7851493 2.7851493 :EIG00026: 2.8158033 2.8158033 2.8158033 3.1434500 3.1434500 :EIG00031: 3.2280013 3.3501686 3.3501686 3.3501686 3.7585727 :EIG00036: 3.7585727 3.7585727 3.8354039 3.8354039 4.3829398 :EIG00041: 4.3829398 4.3829398 4.4318547 4.4318547 4.4318547 :EIG00046: 4.5595517 4.6737380 4.6737380 4.6737380 4.9721404 :EIG00051: 4.9721404 4.9800797 4.9800797 4.9800797 5.1443304 :EIG00056: 5.1514763 5.1532494 5.1532494 5.1532494 5.2829196 :EIG00061: 5.2829196 5.2829196 5.4160200 5.4160200 5.4160200 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.29000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.7867181 -2.7867181 -1.2486605 -1.2486605 -0.3572121 -0.3572121 -0.3572121 -0.3572121 0.0254506 0.0254506 0.6792906 0.6792906 0.6792906 0.6792906 0.7068447 0.7068447 0.7474194 0.7474194 0.8568332 0.8568332 0.8568332 0.8568332 0.8586119 0.8586119 1.0046800 1.0046800 1.0046800 1.0046800 1.0360567 1.0360567 1.0603631 1.0603631 1.0603631 1.0603631 1.0710106 1.0710106 1.2099353 1.2099353 1.2099353 1.2099353 1.2163548 1.2163548 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.648391 0.710839 1.00000000 :BAN00015: 15 0.656905 0.762723 1.00000000 :BAN00016: 16 0.656905 0.762723 1.00000000 :BAN00017: 17 0.745961 0.765642 1.00000000 :BAN00018: 18 0.745961 0.765642 1.00000000 :BAN00019: 19 0.758536 0.856833 0.99916429 :BAN00020: 20 0.758536 0.856833 0.99916429 :BAN00021: 21 0.771972 0.856833 0.99740470 :BAN00022: 22 0.771972 0.856833 0.99740470 :BAN00023: 23 0.849029 0.858612 0.00343101 :BAN00024: 24 0.849029 0.858612 0.00343101 :BAN00025: 25 0.860097 1.004680 0.00000000 :BAN00026: 26 0.860097 1.004680 0.00000000 :BAN00027: 27 0.863427 1.004680 0.00000000 :BAN00028: 28 0.863427 1.004680 0.00000000 :BAN00029: 29 0.885797 1.036057 0.00000000 Energy to separate low and high energystates: 0.42159 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.34962 :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 = 22.000 :FER : F E R M I - ENERGY = 0.78159 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.356978 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1016 5.5321 0.6550 7.0607 0.0000 0.0000 0.0000 0.4075 0.2627 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: 2.0045 -2.7278 5.3483 -0.7042 0.0788 0.1505 0.0285 0.1823 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: 0.0971 0.6172 0.1838 0.6677 0.5762 0.6619 7.0322 0.7960 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.013814 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5248 2.3811 0.0756 0.0232 0.0000 0.0000 0.0000 0.0550 0.0369 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: 1.4714 0.1292 0.1034 -0.3846 0.0269 -0.5529 0.0088 -0.6610 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: 0.0534 0.6609 2.2777 0.6541 0.0486 0.7523 0.0144 0.7524 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = -0.877182139 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.815551465 Ry :2S 001: 2S -1793.186901297 Ry :2PP001: 2P* -1730.794064569 Ry :2P 001: 2P -1382.249584042 Ry :3S 001: 3S -458.007168364 Ry :3PP001: 3P* -429.766603238 Ry :3P 001: 3P -348.550565472 Ry :3DD001: 3D* -304.829202519 Ry :3D 001: 3D -288.777510054 Ry :4S 001: 4S -118.790657076 Ry :4PP001: 4P* -105.936666835 Ry :4P 001: 4P -84.298840216 Ry :4DD001: 4D* -64.145528186 Ry :4D 001: 4D -60.230043687 Ry :5S 001: 5S -26.067310280 Ry :5PP001: 5P* -20.918437393 Ry :5P 001: 5P -15.513880610 Ry :4FF001: 4F* -33.686454674 Ry :4F 001: 4F -32.629059718 Ry :5DD001: 5D* -8.020569134 Ry :5D 001: 5D -7.213744511 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.568935268 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5633.588206 0.000000 10490750.400148 10496383.988354 :RTO002: 2 5.113591 0.000000 122.807108 127.920699 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.6286588 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.3561714 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.0138142 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99864 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7507972 :OTO001: TOTAL CHARGE IN SPHERE 1 = 93.0487772 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2004256 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2862438 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1421231 :DIS : CHARGE DISTANCE ( 0.2862438 for atom 1 spin 1) 0.2141834 :BIG check (qbig,qrms,qtot) 0.954D-01 0.160D+00 0.214D+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 9.45959 DISTAN 0.0067925 :CHARG: CLM CHARGE TOTAL 17.11771 DISTAN 0.0641892 :REDuction and DMIX in Broyd: 0.7516 0.1503 :INFO : Dynamic rescale 0.573D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.9812 Expected 0.0202 Next 0.0171 All 0.9852 :INFO : Bounds 0.327D-01 0.200D+00 0.585D+01 0.327D-01 :DIRM : MEMORY 8/8 RESCALE 5.730 RED 0.981 PRED 0.020 NEXT 0.017 :INFO : DMIXM and Projections 0.327D-01 0.171D-01 :DIRP : |BROYD|= 0.202D-01 |PRATT|= 0.918D-02 ANGLE= 70.8 DEGREES :DIRB : |BROYD|= 0.674D-01 |PRATT|= 0.932D-01 ANGLE= 58.0 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7435433 :CTO001: TOTAL CHARGE IN SPHERE 1 = 93.0579879 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.1984688 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.498668 ------- CmC.scf0 -------- --------- :ITE057: 57. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54405E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.84545E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9162942E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9162942E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1322485E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1322485E-02 :DEN : DENSITY INTEGRALS = -23057.274856 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.64694 -3.64694 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.02235 -3.64694 -1.37540 v5,v5c,v5x -5.02235 -3.64694 -1.37540 :VZERY:v0,v0c,v0x -0.87042 0.00000 -0.87042 v5,v5c,v5x -0.87042 0.00000 -0.87042 :VZERX:v0,v0c,v0x -0.87042 0.00000 -0.87042 v5,v5c,v5x -0.87042 0.00000 -0.87042 ------- CmC.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)= -2.8170 E(BOTTOM)= -3.046 E(TOP)= -2.588 LOCAL ORBITAL :E1_0001: E( 1)= -0.5810 E(BOTTOM)= -1.216 E(TOP)= 0.054 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5950 E(BOTTOM)= 0.595 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5900 E(BOTTOM)= 0.590 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5280 E(BOTTOM)= -0.528 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7837648 -0.5555420 -0.5555420 -0.5555420 0.0244921 :EIG00006: 0.6966522 0.6966522 0.6966522 0.7771410 0.8506277 :EIG00011: 0.8506277 0.8506277 1.0181039 1.0181039 1.0181039 :EIG00016: 1.0605784 1.0605784 1.0605784 1.2077866 1.2077866 :EIG00021: 1.2156048 1.6909933 2.7854186 2.7854186 2.7854186 :EIG00026: 2.8156639 2.8156639 2.8156639 3.1436346 3.1436346 :EIG00031: 3.2278694 3.3499452 3.3499452 3.3499452 3.7585712 :EIG00036: 3.7585712 3.7585712 3.8353704 3.8353704 4.3828261 :EIG00041: 4.3828261 4.3828261 4.4319937 4.4319937 4.4319937 :EIG00046: 4.5594117 4.6735434 4.6735434 4.6735434 4.9716007 :EIG00051: 4.9716007 4.9795256 4.9795256 4.9795256 5.1442443 :EIG00056: 5.1503790 5.1523606 5.1523606 5.1523606 5.2835218 :EIG00061: 5.2835218 5.2835218 5.4162923 5.4162923 5.4162923 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.28750000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.7837648 -2.7837648 -1.2460664 -1.2460664 -0.3552661 -0.3552661 -0.3552661 -0.3552661 0.0244921 0.0244921 0.6808863 0.6808863 0.6808863 0.6808863 0.7076319 0.7076319 0.7502681 0.7502681 0.8597534 0.8597534 0.8597534 0.8597534 0.8616462 0.8616462 1.0048912 1.0048912 1.0048912 1.0048912 1.0361881 1.0361881 1.0611926 1.0611926 1.0611926 1.0611926 1.0722438 1.0722438 1.2104331 1.2104331 1.2104331 1.2104331 1.2156048 1.2156048 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.647693 0.712614 1.00000000 :BAN00015: 15 0.656164 0.765833 1.00000000 :BAN00016: 16 0.656164 0.765833 1.00000000 :BAN00017: 17 0.748603 0.768190 1.00000000 :BAN00018: 18 0.748603 0.768190 1.00000000 :BAN00019: 19 0.761560 0.859753 0.99918752 :BAN00020: 20 0.761560 0.859753 0.99918752 :BAN00021: 21 0.774983 0.859753 0.99752853 :BAN00022: 22 0.774983 0.859753 0.99752853 :BAN00023: 23 0.851971 0.861646 0.00328395 :BAN00024: 24 0.851971 0.861646 0.00328395 :BAN00025: 25 0.863095 1.004891 0.00000000 :BAN00026: 26 0.863095 1.004891 0.00000000 :BAN00027: 27 0.866407 1.004891 0.00000000 :BAN00028: 28 0.866407 1.004891 0.00000000 :BAN00029: 29 0.888852 1.036188 0.00000000 Energy to separate low and high energystates: 0.42097 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.35253 :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 = 22.000 :FER : F E R M I - ENERGY = 0.77955 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.384482 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0995 5.5286 0.6468 7.1020 0.0000 0.0000 0.0000 0.4063 0.2556 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: 2.0044 -2.7249 5.3463 -0.7022 0.0786 0.1495 0.0283 0.1812 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: 0.0951 0.6508 0.1823 0.6627 0.5682 0.6567 7.0737 0.7975 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.001939 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5252 2.3690 0.0753 0.0232 0.0000 0.0000 0.0000 0.0552 0.0365 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: 1.4723 0.1281 0.1039 -0.3833 0.0270 -0.5510 0.0088 -0.6591 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: 0.0529 0.6607 2.2651 0.6511 0.0483 0.7550 0.0144 0.7532 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = -0.799054665 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.813497552 Ry :2S 001: 2S -1793.184543857 Ry :2PP001: 2P* -1730.791781881 Ry :2P 001: 2P -1382.247224617 Ry :3S 001: 3S -458.004409071 Ry :3PP001: 3P* -429.763875212 Ry :3P 001: 3P -348.547782913 Ry :3DD001: 3D* -304.826476320 Ry :3D 001: 3D -288.774764204 Ry :4S 001: 4S -118.787642269 Ry :4PP001: 4P* -105.933656736 Ry :4P 001: 4P -84.295770629 Ry :4DD001: 4D* -64.142463100 Ry :4D 001: 4D -60.226959066 Ry :5S 001: 5S -26.063670422 Ry :5PP001: 5P* -20.914770873 Ry :5P 001: 5P -15.510121604 Ry :4FF001: 4F* -33.683366572 Ry :4F 001: 4F -32.625962932 Ry :5DD001: 5D* -8.016798692 Ry :5D 001: 5D -7.209971970 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.570309430 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5627.627455 0.000000 10490751.722010 10496379.349464 :RTO002: 2 5.116124 0.000000 122.806278 127.922402 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.6130270 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.3836741 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.0019389 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99864 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7435433 :OTO001: TOTAL CHARGE IN SPHERE 1 = 93.0579879 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.1984688 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.3065481 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1496879 :DIS : CHARGE DISTANCE ( 0.3065481 for atom 1 spin 1) 0.2281180 :BIG check (qbig,qrms,qtot) 0.102D+00 0.171D+00 0.228D+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 9.45046 DISTAN 0.0071629 :CHARG: CLM CHARGE TOTAL 17.11778 DISTAN 0.0688029 :REDuction and DMIX in Broyd: 0.7337 0.1467 :INFO : Dynamic rescale 0.645D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 1.0632 Expected 0.0171 Next 0.0191 All 1.0717 :INFO : Bounds 0.305D-01 0.200D+00 0.523D+01 0.305D-01 :DIRM : MEMORY 8/8 RESCALE 6.453 RED 1.063 PRED 0.017 NEXT 0.019 :INFO : DMIXM and Projections 0.305D-01 0.191D-01 :DIRP : |BROYD|= 0.753D-02 |PRATT|= 0.102D-01 ANGLE= 114.2 DEGREES :DIRB : |BROYD|= 0.325D-01 |PRATT|= 0.933D-01 ANGLE= 139.1 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7468024 :CTO001: TOTAL CHARGE IN SPHERE 1 = 93.0532441 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.1999535 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.454851 ------- CmC.scf0 -------- --------- :ITE058: 58. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54415E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.84615E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9239538E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9239538E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1321757E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1321757E-02 :DEN : DENSITY INTEGRALS = -23057.015858 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.64925 -3.64925 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.02449 -3.64925 -1.37524 v5,v5c,v5x -5.02449 -3.64925 -1.37524 :VZERY:v0,v0c,v0x -0.87060 0.00000 -0.87060 v5,v5c,v5x -0.87060 0.00000 -0.87060 :VZERX:v0,v0c,v0x -0.87060 0.00000 -0.87060 v5,v5c,v5x -0.87060 0.00000 -0.87060 ------- CmC.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)= -2.8190 E(BOTTOM)= -3.048 E(TOP)= -2.590 LOCAL ORBITAL :E1_0001: E( 1)= -0.5830 E(BOTTOM)= -1.218 E(TOP)= 0.052 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5950 E(BOTTOM)= 0.595 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5900 E(BOTTOM)= 0.590 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5280 E(BOTTOM)= -0.528 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7857480 -0.5569472 -0.5569472 -0.5569472 0.0251320 :EIG00006: 0.6957998 0.6957998 0.6957998 0.7752253 0.8483277 :EIG00011: 0.8483277 0.8483277 1.0179205 1.0179205 1.0179205 :EIG00016: 1.0599762 1.0599762 1.0599762 1.2074247 1.2074247 :EIG00021: 1.2160812 1.6907950 2.7851786 2.7851786 2.7851786 :EIG00026: 2.8156663 2.8156663 2.8156663 3.1434579 3.1434579 :EIG00031: 3.2278827 3.3501122 3.3501122 3.3501122 3.7584594 :EIG00036: 3.7584594 3.7584594 3.8353953 3.8353953 4.3828324 :EIG00041: 4.3828324 4.3828324 4.4318724 4.4318724 4.4318724 :EIG00046: 4.5594715 4.6736108 4.6736108 4.6736108 4.9718645 :EIG00051: 4.9718645 4.9798253 4.9798253 4.9798253 5.1442417 :EIG00056: 5.1509895 5.1528604 5.1528604 5.1528604 5.2829844 :EIG00061: 5.2829844 5.2829844 5.4160081 5.4160081 5.4160081 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.29000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.7857480 -2.7857480 -1.2477839 -1.2477839 -0.3565575 -0.3565575 -0.3565575 -0.3565575 0.0251320 0.0251320 0.6797615 0.6797615 0.6797615 0.6797615 0.7070836 0.7070836 0.7482116 0.7482116 0.8576781 0.8576781 0.8576781 0.8576781 0.8594816 0.8594816 1.0046833 1.0046833 1.0046833 1.0046833 1.0360291 1.0360291 1.0606149 1.0606149 1.0606149 1.0606149 1.0713816 1.0713816 1.2100815 1.2100815 1.2100815 1.2100815 1.2160812 1.2160812 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.648174 0.711190 1.00000000 :BAN00015: 15 0.656675 0.763614 1.00000000 :BAN00016: 16 0.656675 0.763614 1.00000000 :BAN00017: 17 0.746707 0.766009 1.00000000 :BAN00018: 18 0.746707 0.766009 1.00000000 :BAN00019: 19 0.759392 0.857678 0.99917085 :BAN00020: 20 0.759392 0.857678 0.99917085 :BAN00021: 21 0.772847 0.857678 0.99744724 :BAN00022: 22 0.772847 0.857678 0.99744724 :BAN00023: 23 0.849879 0.859482 0.00338191 :BAN00024: 24 0.849879 0.859482 0.00338191 :BAN00025: 25 0.860982 1.004683 0.00000000 :BAN00026: 26 0.860982 1.004683 0.00000000 :BAN00027: 27 0.864304 1.004683 0.00000000 :BAN00028: 28 0.864304 1.004683 0.00000000 :BAN00029: 29 0.886686 1.036029 0.00000000 Energy to separate low and high energystates: 0.42134 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.35046 :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 = 22.000 :FER : F E R M I - ENERGY = 0.77967 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.393115 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0996 5.5287 0.6481 7.1092 0.0000 0.0000 0.0000 0.4077 0.2555 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: 2.0045 -2.7268 5.3476 -0.7035 0.0787 0.1502 0.0285 0.1820 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: 0.0952 0.6382 0.1812 0.6697 0.5693 0.6574 7.0807 0.7958 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.995472 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5246 2.3634 0.0751 0.0231 0.0000 0.0000 0.0000 0.0551 0.0364 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: 1.4716 0.1288 0.1035 -0.3841 0.0269 -0.5522 0.0088 -0.6602 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: 0.0530 0.6625 2.2598 0.6510 0.0482 0.7556 0.0143 0.7537 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = -0.848018304 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.816397976 Ry :2S 001: 2S -1793.187538681 Ry :2PP001: 2P* -1730.794752791 Ry :2P 001: 2P -1382.250219883 Ry :3S 001: 3S -458.007519662 Ry :3PP001: 3P* -429.766978245 Ry :3P 001: 3P -348.550896060 Ry :3DD001: 3D* -304.829578737 Ry :3D 001: 3D -288.777871270 Ry :4S 001: 4S -118.790743276 Ry :4PP001: 4P* -105.936757323 Ry :4P 001: 4P -84.298866376 Ry :4DD001: 4D* -64.145559993 Ry :4D 001: 4D -60.230055286 Ry :5S 001: 5S -26.066735023 Ry :5PP001: 5P* -20.917822306 Ry :5P 001: 5P -15.513121067 Ry :4FF001: 4F* -33.686475539 Ry :4F 001: 4F -32.629071176 Ry :5DD001: 5D* -8.019716812 Ry :5D 001: 5D -7.212859247 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.568857454 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5629.072762 0.000000 10490751.714768 10496380.787530 :RTO002: 2 5.112384 0.000000 122.806230 127.918614 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.6108599 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.3923078 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9954715 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99864 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7468024 :OTO001: TOTAL CHARGE IN SPHERE 1 = 93.0532441 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.1999535 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.3181155 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1556436 :DIS : CHARGE DISTANCE ( 0.3181155 for atom 1 spin 1) 0.2368795 :BIG check (qbig,qrms,qtot) 0.106D+00 0.177D+00 0.237D+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 9.45340 DISTAN 0.0074366 :CHARG: CLM CHARGE TOTAL 17.11774 DISTAN 0.0713957 :REDuction and DMIX in Broyd: 0.7227 0.1445 :INFO : Dynamic rescale 0.647D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 1.0379 Expected 0.0191 Next 0.0214 All 1.0377 :INFO : Bounds 0.294D-01 0.200D+00 0.467D+01 0.294D-01 :DIRM : MEMORY 8/8 RESCALE 6.473 RED 1.038 PRED 0.019 NEXT 0.021 :INFO : DMIXM and Projections 0.294D-01 0.214D-01 :DIRP : |BROYD|= 0.220D-01 |PRATT|= 0.102D-01 ANGLE= 65.5 DEGREES :DIRB : |BROYD|= 0.934D-01 |PRATT|= 0.933D-01 ANGLE= 40.0 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7378057 :CTO001: TOTAL CHARGE IN SPHERE 1 = 93.0669753 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.1952190 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.480055 ------- CmC.scf0 -------- --------- :ITE059: 59. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54390E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.84407E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9067928E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9067928E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1323453E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1323453E-02 :DEN : DENSITY INTEGRALS = -23057.793032 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.64271 -3.64271 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.01834 -3.64271 -1.37564 v5,v5c,v5x -5.01834 -3.64271 -1.37564 :VZERY:v0,v0c,v0x -0.87008 0.00000 -0.87008 v5,v5c,v5x -0.87008 0.00000 -0.87008 :VZERX:v0,v0c,v0x -0.87008 0.00000 -0.87008 v5,v5c,v5x -0.87008 0.00000 -0.87008 ------- CmC.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)= -2.8135 E(BOTTOM)= -3.043 E(TOP)= -2.584 LOCAL ORBITAL :E1_0001: E( 1)= -0.5780 E(BOTTOM)= -1.214 E(TOP)= 0.058 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5900 E(BOTTOM)= 0.590 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5300 E(BOTTOM)= -0.530 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7799835 -0.5528657 -0.5528657 -0.5528657 0.0231298 :EIG00006: 0.6981640 0.6981640 0.6981640 0.7808053 0.8550105 :EIG00011: 0.8550105 0.8550105 1.0184523 1.0184523 1.0184523 :EIG00016: 1.0615860 1.0615860 1.0615860 1.2084535 1.2084535 :EIG00021: 1.2145966 1.6911922 2.7858464 2.7858464 2.7858464 :EIG00026: 2.8154086 2.8154086 2.8154086 3.1439669 3.1439669 :EIG00031: 3.2278304 3.3493313 3.3493313 3.3493313 3.7579164 :EIG00036: 3.7579164 3.7579164 3.8352201 3.8352201 4.3827841 :EIG00041: 4.3827841 4.3827841 4.4322060 4.4322060 4.4322060 :EIG00046: 4.5592391 4.6733932 4.6733932 4.6733932 4.9711056 :EIG00051: 4.9711056 4.9788228 4.9788228 4.9788228 5.1442439 :EIG00056: 5.1491169 5.1513740 5.1513740 5.1513740 5.2829533 :EIG00061: 5.2829533 5.2829533 5.4155118 5.4155118 5.4155118 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.28500000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.7799835 -2.7799835 -1.2427735 -1.2427735 -0.3528089 -0.3528089 -0.3528089 -0.3528089 0.0231298 0.0231298 0.6829246 0.6829246 0.6829246 0.6829246 0.7085470 0.7085470 0.7541806 0.7541806 0.8636923 0.8636923 0.8636923 0.8636923 0.8657839 0.8657839 1.0052862 1.0052862 1.0052862 1.0052862 1.0364899 1.0364899 1.0621549 1.0621549 1.0621549 1.0621549 1.0737847 1.0737847 1.2110807 1.2110807 1.2110807 1.2110807 1.2145966 1.2145966 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.646642 0.715235 1.00000000 :BAN00015: 15 0.655053 0.769341 1.00000000 :BAN00016: 16 0.655053 0.769341 1.00000000 :BAN00017: 17 0.752022 0.772307 1.00000000 :BAN00018: 18 0.752022 0.772307 1.00000000 :BAN00019: 19 0.765712 0.863692 0.99922318 :BAN00020: 20 0.765712 0.863692 0.99922318 :BAN00021: 21 0.779027 0.863692 0.99769725 :BAN00022: 22 0.779027 0.863692 0.99769725 :BAN00023: 23 0.855970 0.865784 0.00307956 :BAN00024: 24 0.855970 0.865784 0.00307956 :BAN00025: 25 0.867124 1.005286 0.00000000 :BAN00026: 26 0.867124 1.005286 0.00000000 :BAN00027: 27 0.870424 1.005286 0.00000000 :BAN00028: 28 0.870424 1.005286 0.00000000 :BAN00029: 29 0.892993 1.036490 0.00000000 Energy to separate low and high energystates: 0.42018 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.35649 :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 = 22.000 :FER : F E R M I - ENERGY = 0.77227 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.501170 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1000 5.5141 0.6138 7.2659 0.0000 0.0000 0.0000 0.3954 0.2328 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: 2.0041 -2.7214 5.3439 -0.6997 0.0784 0.1479 0.0280 0.1796 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: 0.0959 0.6286 0.1702 0.6649 0.5354 0.6602 7.2379 0.7954 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.932162 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5248 2.3021 0.0728 0.0231 0.0000 0.0000 0.0000 0.0549 0.0341 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.4737 0.1265 0.1046 -0.3818 0.0271 -0.5487 0.0088 -0.6566 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: 0.0511 0.6703 2.1975 0.6528 0.0458 0.7609 0.0143 0.7549 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = -0.732711094 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.807281105 Ry :2S 001: 2S -1793.178216414 Ry :2PP001: 2P* -1730.785482458 Ry :2P 001: 2P -1382.240897184 Ry :3S 001: 3S -457.997987326 Ry :3PP001: 3P* -429.757456396 Ry :3P 001: 3P -348.541368755 Ry :3DD001: 3D* -304.820056727 Ry :3D 001: 3D -288.768343246 Ry :4S 001: 4S -118.781401421 Ry :4PP001: 4P* -105.927413910 Ry :4P 001: 4P -84.289568417 Ry :4DD001: 4D* -64.136253435 Ry :4D 001: 4D -60.220759688 Ry :5S 001: 5S -26.057706167 Ry :5PP001: 5P* -20.908840250 Ry :5P 001: 5P -15.504321009 Ry :4FF001: 4F* -33.677132057 Ry :4F 001: 4F -32.619734184 Ry :5DD001: 5D* -8.011172448 Ry :5D 001: 5D -7.204411925 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.573688827 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5626.503312 0.000000 10490751.274148 10496377.777459 :RTO002: 2 5.115718 0.000000 122.806778 127.922496 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5661104 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.5003600 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9321622 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99863 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7378057 :OTO001: TOTAL CHARGE IN SPHERE 1 = 93.0669753 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.1952190 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.4121492 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.2002237 :DIS : CHARGE DISTANCE ( 0.4121492 for atom 1 spin 1) 0.3061864 :BIG check (qbig,qrms,qtot) 0.137D+00 0.229D+00 0.306D+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 9.44424 DISTAN 0.0096328 :CHARG: CLM CHARGE TOTAL 17.11787 DISTAN 0.0926103 :REDuction and DMIX in Broyd: 0.6421 0.1284 :INFO : Dynamic rescale 0.719D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 1.2962 Expected 0.0214 Next 0.0266 All 1.2971 :INFO : Bounds 0.227D-01 0.200D+00 0.375D+01 0.227D-01 :DIRM : MEMORY 8/8 RESCALE 7.192 RED 1.296 PRED 0.021 NEXT 0.027 :INFO : DMIXM and Projections 0.227D-01 0.266D-01 :DIRP : |BROYD|= 0.178D-01 |PRATT|= 0.113D-01 ANGLE= 101.2 DEGREES :DIRB : |BROYD|= 0.499D-01 |PRATT|= 0.934D-01 ANGLE= 101.2 DEGREES MSEC1 MIXING SCHEME WITH 0.023 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7397402 :CTO001: TOTAL CHARGE IN SPHERE 1 = 93.0616229 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.1986369 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.432999 ------- CmC.scf0 -------- --------- :ITE060: 60. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54390E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.84496E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9165571E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9165571E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1328788E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1328788E-02 :DEN : DENSITY INTEGRALS = -23057.558558 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.64494 -3.64494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.02050 -3.64494 -1.37556 v5,v5c,v5x -5.02050 -3.64494 -1.37556 :VZERY:v0,v0c,v0x -0.87024 0.00000 -0.87024 v5,v5c,v5x -0.87024 0.00000 -0.87024 :VZERX:v0,v0c,v0x -0.87024 0.00000 -0.87024 v5,v5c,v5x -0.87024 0.00000 -0.87024 ------- CmC.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)= -2.8145 E(BOTTOM)= -3.044 E(TOP)= -2.585 LOCAL ORBITAL :E1_0001: E( 1)= -0.5800 E(BOTTOM)= -1.216 E(TOP)= 0.056 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5900 E(BOTTOM)= 0.590 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5280 E(BOTTOM)= -0.528 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7813711 -0.5538706 -0.5538706 -0.5538706 0.0246030 :EIG00006: 0.6981838 0.6981838 0.6981838 0.7795661 0.8535084 :EIG00011: 0.8535084 0.8535084 1.0184496 1.0184496 1.0184496 :EIG00016: 1.0621087 1.0621087 1.0621087 1.2083623 1.2083623 :EIG00021: 1.2157338 1.6911922 2.7859990 2.7859990 2.7859990 :EIG00026: 2.8157852 2.8157852 2.8157852 3.1439657 3.1439657 :EIG00031: 3.2280981 3.3505107 3.3505107 3.3505107 3.7582284 :EIG00036: 3.7582284 3.7582284 3.8359407 3.8359407 4.3831237 :EIG00041: 4.3831237 4.3831237 4.4322934 4.4322934 4.4322934 :EIG00046: 4.5599533 4.6737239 4.6737239 4.6737239 4.9714286 :EIG00051: 4.9714286 4.9794207 4.9794207 4.9794207 5.1444001 :EIG00056: 5.1500178 5.1521503 5.1521503 5.1521503 5.2828381 :EIG00061: 5.2828381 5.2828381 5.4158222 5.4158222 5.4158222 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.28500000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.7813711 -2.7813711 -1.2440192 -1.2440192 -0.3537227 -0.3537227 -0.3537227 -0.3537227 0.0246030 0.0246030 0.6826597 0.6826597 0.6826597 0.6826597 0.7088940 0.7088940 0.7528483 0.7528483 0.8624343 0.8624343 0.8624343 0.8624343 0.8643722 0.8643722 1.0052622 1.0052622 1.0052622 1.0052622 1.0365096 1.0365096 1.0626983 1.0626983 1.0626983 1.0626983 1.0740010 1.0740010 1.2109978 1.2109978 1.2109978 1.2109978 1.2157338 1.2157338 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.647893 0.714664 1.00000000 :BAN00015: 15 0.656352 0.768180 1.00000000 :BAN00016: 16 0.656352 0.768180 1.00000000 :BAN00017: 17 0.750882 0.770914 1.00000000 :BAN00018: 18 0.750882 0.770914 1.00000000 :BAN00019: 19 0.764284 0.862434 0.99919558 :BAN00020: 20 0.764284 0.862434 0.99919558 :BAN00021: 21 0.777667 0.862434 0.99759712 :BAN00022: 22 0.777667 0.862434 0.99759712 :BAN00023: 23 0.854615 0.864372 0.00320730 :BAN00024: 24 0.854615 0.864372 0.00320730 :BAN00025: 25 0.865774 1.005262 0.00000000 :BAN00026: 26 0.865774 1.005262 0.00000000 :BAN00027: 27 0.869068 1.005262 0.00000000 :BAN00028: 28 0.869068 1.005262 0.00000000 :BAN00029: 29 0.891606 1.036510 0.00000000 Energy to separate low and high energystates: 0.42107 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.35516 :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 = 22.000 :FER : F E R M I - ENERGY = 0.75883 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.741775 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0992 5.4933 0.5763 7.5660 0.0000 0.0000 0.0000 0.3839 0.2063 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: 2.0043 -2.7226 5.3451 -0.7006 0.0786 0.1496 0.0282 0.1814 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: 0.0949 0.6267 0.1482 0.6666 0.4977 0.6576 7.5378 0.7881 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.774970 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5221 2.1502 0.0704 0.0229 0.0000 0.0000 0.0000 0.0543 0.0319 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: 1.4723 0.1283 0.1042 -0.3819 0.0270 -0.5496 0.0088 -0.6579 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: 0.0497 0.6672 2.0460 0.6505 0.0434 0.7645 0.0140 0.7552 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = -0.740393703 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.812070404 Ry :2S 001: 2S -1793.182607927 Ry :2PP001: 2P* -1730.789973743 Ry :2P 001: 2P -1382.245282750 Ry :3S 001: 3S -458.001674436 Ry :3PP001: 3P* -429.761204476 Ry :3P 001: 3P -348.544993139 Ry :3DD001: 3D* -304.823816081 Ry :3D 001: 3D -288.772062544 Ry :4S 001: 4S -118.784302164 Ry :4PP001: 4P* -105.930328846 Ry :4P 001: 4P -84.292335937 Ry :4DD001: 4D* -64.139047380 Ry :4D 001: 4D -60.223511852 Ry :5S 001: 5S -26.059737029 Ry :5PP001: 5P* -20.910845966 Ry :5P 001: 5P -15.506231617 Ry :4FF001: 4F* -33.679929951 Ry :4F 001: 4F -32.622511963 Ry :5DD001: 5D* -8.013023602 Ry :5D 001: 5D -7.206240250 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.568758297 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5625.456044 0.000000 10490753.411439 10496378.867483 :RTO002: 2 5.099476 0.000000 122.804326 127.903802 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4827041 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.7409660 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.7749699 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99864 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7397402 :OTO001: TOTAL CHARGE IN SPHERE 1 = 93.0616229 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.1986369 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.6367929 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.3217414 :DIS : CHARGE DISTANCE ( 0.6367929 for atom 1 spin 1) 0.4792672 :BIG check (qbig,qrms,qtot) 0.212D+00 0.357D+00 0.479D+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 9.44964 DISTAN 0.0155066 :CHARG: CLM CHARGE TOTAL 17.11785 DISTAN 0.1439983 :REDuction and DMIX in Broyd: 0.4835 0.0967 :INFO : Dynamic rescale 0.762D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 1.5826 Expected 0.0266 Next 0.0192 All 1.5558 :INFO : Bounds 0.146D-01 0.200D+00 0.522D+01 0.146D-01 :DIRM : MEMORY 8/8 RESCALE 7.618 RED 1.583 PRED 0.027 NEXT 0.019 :INFO : DMIXM and Projections 0.146D-01 0.192D-01 :DIRP : |BROYD|= 0.466D-01 |PRATT|= 0.124D-01 ANGLE= 105.9 DEGREES :DIRB : |BROYD|= 0.140D+00 |PRATT|= 0.935D-01 ANGLE= 130.0 DEGREES MSEC1 MIXING SCHEME WITH 0.015 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7533023 :CTO001: TOTAL CHARGE IN SPHERE 1 = 93.0467045 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.1999932 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.431444 ------- CmC.scf0 -------- --------- :ITE061: 61. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54436E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.84698E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9417151E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9417151E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1314528E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1314528E-02 :DEN : DENSITY INTEGRALS = -23056.900110 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65299 -3.65299 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.02784 -3.65299 -1.37485 v5,v5c,v5x -5.02784 -3.65299 -1.37485 :VZERY:v0,v0c,v0x -0.87091 0.00000 -0.87091 v5,v5c,v5x -0.87091 0.00000 -0.87091 :VZERX:v0,v0c,v0x -0.87091 0.00000 -0.87091 v5,v5c,v5x -0.87091 0.00000 -0.87091 ------- CmC.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)= -2.8210 E(BOTTOM)= -3.050 E(TOP)= -2.592 LOCAL ORBITAL :E1_0001: E( 1)= -0.5850 E(BOTTOM)= -1.220 E(TOP)= 0.050 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5950 E(BOTTOM)= 0.595 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5900 E(BOTTOM)= 0.590 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5280 E(BOTTOM)= -0.528 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7879364 -0.5585193 -0.5585193 -0.5585193 0.0252692 :EIG00006: 0.6945895 0.6945895 0.6945895 0.7732936 0.8459510 :EIG00011: 0.8459510 0.8459510 1.0177589 1.0177589 1.0177589 :EIG00016: 1.0588140 1.0588140 1.0588140 1.2069593 1.2069593 :EIG00021: 1.2161985 1.6907709 2.7848302 2.7848302 2.7848302 :EIG00026: 2.8156111 2.8156111 2.8156111 3.1432796 3.1432796 :EIG00031: 3.2278759 3.3496698 3.3496698 3.3496698 3.7583061 :EIG00036: 3.7583061 3.7583061 3.8350243 3.8350243 4.3827669 :EIG00041: 4.3827669 4.3827669 4.4316847 4.4316847 4.4316847 :EIG00046: 4.5591980 4.6736257 4.6736257 4.6736257 4.9722390 :EIG00051: 4.9722390 4.9800573 4.9800573 4.9800573 5.1442473 :EIG00056: 5.1516073 5.1533326 5.1533326 5.1533326 5.2824683 :EIG00061: 5.2824683 5.2824683 5.4155788 5.4155788 5.4155788 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.29250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.7879364 -2.7879364 -1.2496963 -1.2496963 -0.3580055 -0.3580055 -0.3580055 -0.3580055 0.0252692 0.0252692 0.6783322 0.6783322 0.6783322 0.6783322 0.7061154 0.7061154 0.7461274 0.7461274 0.8554785 0.8554785 0.8554785 0.8554785 0.8572540 0.8572540 1.0044924 1.0044924 1.0044924 1.0044924 1.0358948 1.0358948 1.0594745 1.0594745 1.0594745 1.0594745 1.0700232 1.0700232 1.2096293 1.2096293 1.2096293 1.2096293 1.2161985 1.2161985 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.648172 0.710360 1.00000000 :BAN00015: 15 0.656688 0.761327 1.00000000 :BAN00016: 16 0.656688 0.761327 1.00000000 :BAN00017: 17 0.744731 0.764243 1.00000000 :BAN00018: 18 0.744731 0.764243 1.00000000 :BAN00019: 19 0.757172 0.855478 0.99916393 :BAN00020: 20 0.757172 0.855478 0.99916393 :BAN00021: 21 0.770614 0.855478 0.99738070 :BAN00022: 22 0.770614 0.855478 0.99738070 :BAN00023: 23 0.847711 0.857254 0.00345536 :BAN00024: 24 0.847711 0.857254 0.00345536 :BAN00025: 25 0.858755 1.004492 0.00000000 :BAN00026: 26 0.858755 1.004492 0.00000000 :BAN00027: 27 0.862096 1.004492 0.00000000 :BAN00028: 28 0.862096 1.004492 0.00000000 :BAN00029: 29 0.884422 1.035895 0.00000000 Energy to separate low and high energystates: 0.42148 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.34831 :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 = 22.000 :FER : F E R M I - ENERGY = 0.77739 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.466911 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0982 5.5240 0.6358 7.2015 0.0000 0.0000 0.0000 0.4042 0.2464 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: 2.0045 -2.7290 5.3489 -0.7050 0.0788 0.1502 0.0286 0.1821 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: 0.0937 0.6356 0.1751 0.6686 0.5570 0.6568 7.1729 0.7927 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.951721 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5239 2.3215 0.0739 0.0231 0.0000 0.0000 0.0000 0.0548 0.0353 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: 1.4715 0.1289 0.1032 -0.3853 0.0269 -0.5535 0.0088 -0.6614 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: 0.0524 0.6569 2.2183 0.6510 0.0471 0.7551 0.0143 0.7526 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = -0.893255840 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.815260199 Ry :2S 001: 2S -1793.186974175 Ry :2PP001: 2P* -1730.794046157 Ry :2P 001: 2P -1382.249661188 Ry :3S 001: 3S -458.007824765 Ry :3PP001: 3P* -429.767211522 Ry :3P 001: 3P -348.551266014 Ry :3DD001: 3D* -304.829803184 Ry :3D 001: 3D -288.778141936 Ry :4S 001: 4S -118.791829765 Ry :4PP001: 4P* -105.937829746 Ry :4P 001: 4P -84.300099465 Ry :4DD001: 4D* -64.146771404 Ry :4D 001: 4D -60.231315163 Ry :5S 001: 5S -26.069089705 Ry :5PP001: 5P* -20.920227026 Ry :5P 001: 5P -15.515703788 Ry :4FF001: 4F* -33.687708259 Ry :4F 001: 4F -32.630326497 Ry :5DD001: 5D* -8.022367789 Ry :5D 001: 5D -7.215533627 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.570352933 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5627.278848 0.000000 10490748.872818 10496376.151666 :RTO002: 2 5.110133 0.000000 122.808573 127.918706 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5808127 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.4661045 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9517209 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99864 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7533023 :OTO001: TOTAL CHARGE IN SPHERE 1 = 93.0467045 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.1999932 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.3928548 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1893565 :DIS : CHARGE DISTANCE ( 0.3928548 for atom 1 spin 1) 0.2911057 :BIG check (qbig,qrms,qtot) 0.131D+00 0.218D+00 0.291D+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 9.46043 DISTAN 0.0091882 :CHARG: CLM CHARGE TOTAL 17.11767 DISTAN 0.0876866 :REDuction and DMIX in Broyd: 0.6587 0.1317 :INFO : Dynamic rescale 0.762D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.6008 Expected 0.0192 Next 0.0129 All 0.6087 :INFO : Bounds 0.239D-01 0.200D+00 0.778D+01 0.239D-01 :DIRM : MEMORY 8/8 RESCALE 7.623 RED 0.601 PRED 0.019 NEXT 0.013 :INFO : DMIXM and Projections 0.239D-01 0.129D-01 :DIRP : |BROYD|= 0.457D-01 |PRATT|= 0.121D-01 ANGLE= 70.6 DEGREES :DIRB : |BROYD|= 0.124D+00 |PRATT|= 0.935D-01 ANGLE= 52.8 DEGREES MSEC1 MIXING SCHEME WITH 0.024 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7409016 :CTO001: TOTAL CHARGE IN SPHERE 1 = 93.0606044 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.1984940 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.496155 ------- CmC.scf0 -------- --------- :ITE062: 62. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54396E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.84510E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9132745E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9132745E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1326695E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1326695E-02 :DEN : DENSITY INTEGRALS = -23057.390488 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.64550 -3.64550 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.02103 -3.64550 -1.37552 v5,v5c,v5x -5.02103 -3.64550 -1.37552 :VZERY:v0,v0c,v0x -0.87029 0.00000 -0.87029 v5,v5c,v5x -0.87029 0.00000 -0.87029 :VZERX:v0,v0c,v0x -0.87029 0.00000 -0.87029 v5,v5c,v5x -0.87029 0.00000 -0.87029 ------- CmC.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)= -2.8160 E(BOTTOM)= -3.045 E(TOP)= -2.587 LOCAL ORBITAL :E1_0001: E( 1)= -0.5810 E(BOTTOM)= -1.216 E(TOP)= 0.054 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5900 E(BOTTOM)= 0.590 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5280 E(BOTTOM)= -0.528 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7825119 -0.5546578 -0.5546578 -0.5546578 0.0245070 :EIG00006: 0.6974132 0.6974132 0.6974132 0.7783447 0.8520667 :EIG00011: 0.8520667 0.8520667 1.0182527 1.0182527 1.0182527 :EIG00016: 1.0613048 1.0613048 1.0613048 1.2080748 1.2080748 :EIG00021: 1.2156302 1.6909268 2.7856861 2.7856861 2.7856861 :EIG00026: 2.8155705 2.8155705 2.8155705 3.1437828 3.1437828 :EIG00031: 3.2279501 3.3501354 3.3501354 3.3501354 3.7579285 :EIG00036: 3.7579285 3.7579285 3.8356393 3.8356393 4.3829408 :EIG00041: 4.3829408 4.3829408 4.4321334 4.4321334 4.4321334 :EIG00046: 4.5596553 4.6736009 4.6736009 4.6736009 4.9714674 :EIG00051: 4.9714674 4.9793809 4.9793809 4.9793809 5.1442970 :EIG00056: 5.1500897 5.1521955 5.1521955 5.1521955 5.2823399 :EIG00061: 5.2823399 5.2823399 5.4153747 5.4153747 5.4153747 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.28500000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.7825119 -2.7825119 -1.2450002 -1.2450002 -0.3544485 -0.3544485 -0.3544485 -0.3544485 0.0245070 0.0245070 0.6817666 0.6817666 0.6817666 0.6817666 0.7082554 0.7082554 0.7515417 0.7515417 0.8610904 0.8610904 0.8610904 0.8610904 0.8630110 0.8630110 1.0050545 1.0050545 1.0050545 1.0050545 1.0363232 1.0363232 1.0619064 1.0619064 1.0619064 1.0619064 1.0730973 1.0730973 1.2107149 1.2107149 1.2107149 1.2107149 1.2156302 1.2156302 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.647766 0.713631 1.00000000 :BAN00015: 15 0.656230 0.767080 1.00000000 :BAN00016: 16 0.656230 0.767080 1.00000000 :BAN00017: 17 0.749726 0.769544 1.00000000 :BAN00018: 18 0.749726 0.769544 1.00000000 :BAN00019: 19 0.762903 0.861090 0.99919341 :BAN00020: 20 0.762903 0.861090 0.99919341 :BAN00021: 21 0.776316 0.861090 0.99757236 :BAN00022: 22 0.776316 0.861090 0.99757236 :BAN00023: 23 0.853300 0.863011 0.00323423 :BAN00024: 24 0.853300 0.863011 0.00323423 :BAN00025: 25 0.864449 1.005055 0.00000000 :BAN00026: 26 0.864449 1.005055 0.00000000 :BAN00027: 27 0.867750 1.005055 0.00000000 :BAN00028: 28 0.867750 1.005055 0.00000000 :BAN00029: 29 0.890238 1.036323 0.00000000 Energy to separate low and high energystates: 0.42098 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.35385 :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 = 22.000 :FER : F E R M I - ENERGY = 0.77454 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.478885 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0998 5.5191 0.6230 7.2295 0.0000 0.0000 0.0000 0.3994 0.2382 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: 2.0043 -2.7237 5.3457 -0.7013 0.0786 0.1495 0.0283 0.1813 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: 0.0955 0.6336 0.1734 0.6634 0.5444 0.6594 7.2013 0.7951 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.943911 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5240 2.3144 0.0731 0.0231 0.0000 0.0000 0.0000 0.0548 0.0344 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: 1.4723 0.1281 0.1041 -0.3826 0.0270 -0.5505 0.0088 -0.6588 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: 0.0518 0.6600 2.2103 0.6527 0.0461 0.7587 0.0143 0.7548 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = -0.781819451 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.813331615 Ry :2S 001: 2S -1793.184067805 Ry :2PP001: 2P* -1730.791382940 Ry :2P 001: 2P -1382.246745274 Ry :3S 001: 3S -458.003469144 Ry :3PP001: 3P* -429.762972160 Ry :3P 001: 3P -348.546812006 Ry :3DD001: 3D* -304.825578277 Ry :3D 001: 3D -288.773842398 Ry :4S 001: 4S -118.786355484 Ry :4PP001: 4P* -105.932376718 Ry :4P 001: 4P -84.294423038 Ry :4DD001: 4D* -64.141125343 Ry :4D 001: 4D -60.225600823 Ry :5S 001: 5S -26.061898747 Ry :5PP001: 5P* -20.912989702 Ry :5P 001: 5P -15.508307792 Ry :4FF001: 4F* -33.682013578 Ry :4F 001: 4F -32.624600637 Ry :5DD001: 5D* -8.015004272 Ry :5D 001: 5D -7.208185638 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.569407299 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5627.527880 0.000000 10490752.923789 10496380.451669 :RTO002: 2 5.109805 0.000000 122.805058 127.914863 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5766598 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.4780768 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9439110 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99865 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7409016 :OTO001: TOTAL CHARGE IN SPHERE 1 = 93.0606044 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.1984940 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.3937306 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1934303 :DIS : CHARGE DISTANCE ( 0.3937306 for atom 1 spin 1) 0.2935805 :BIG check (qbig,qrms,qtot) 0.131D+00 0.219D+00 0.294D+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 9.44806 DISTAN 0.0092106 :CHARG: CLM CHARGE TOTAL 17.11782 DISTAN 0.0886337 :REDuction and DMIX in Broyd: 0.6559 0.1312 :INFO : Dynamic rescale 0.763D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 1.0066 Expected 0.0129 Next 0.0129 All 1.0107 :INFO : Bounds 0.237D-01 0.200D+00 0.778D+01 0.237D-01 :DIRM : MEMORY 8/8 RESCALE 7.627 RED 1.007 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.237D-01 0.129D-01 :DIRP : |BROYD|= 0.175D-02 |PRATT|= 0.120D-01 ANGLE= 61.3 DEGREES :DIRB : |BROYD|= 0.784D-02 |PRATT|= 0.935D-01 ANGLE= 41.6 DEGREES MSEC1 MIXING SCHEME WITH 0.024 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7401964 :CTO001: TOTAL CHARGE IN SPHERE 1 = 93.0617776 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.1980260 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.455454 ------- CmC.scf0 -------- --------- :ITE063: 63. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54394E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.84492E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9119706E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9119706E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1326533E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1326533E-02 :DEN : DENSITY INTEGRALS = -23057.461598 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.64496 -3.64496 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.02052 -3.64496 -1.37556 v5,v5c,v5x -5.02052 -3.64496 -1.37556 :VZERY:v0,v0c,v0x -0.87025 0.00000 -0.87025 v5,v5c,v5x -0.87025 0.00000 -0.87025 :VZERX:v0,v0c,v0x -0.87025 0.00000 -0.87025 v5,v5c,v5x -0.87025 0.00000 -0.87025 ------- CmC.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)= -2.8155 E(BOTTOM)= -3.045 E(TOP)= -2.586 LOCAL ORBITAL :E1_0001: E( 1)= -0.5800 E(BOTTOM)= -1.216 E(TOP)= 0.056 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5900 E(BOTTOM)= 0.590 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5300 E(BOTTOM)= -0.530 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7820140 -0.5543053 -0.5543053 -0.5543053 0.0243077 :EIG00006: 0.6976030 0.6976030 0.6976030 0.7788305 0.8526476 :EIG00011: 0.8526476 0.8526476 1.0182983 1.0182983 1.0182983 :EIG00016: 1.0614237 1.0614237 1.0614237 1.2081602 1.2081602 :EIG00021: 1.2154820 1.6909815 2.7857379 2.7857379 2.7857379 :EIG00026: 2.8155607 2.8155607 2.8155607 3.1438254 3.1438254 :EIG00031: 3.2279432 3.3500507 3.3500507 3.3500507 3.7579486 :EIG00036: 3.7579486 3.7579486 3.8356064 3.8356064 4.3829307 :EIG00041: 4.3829307 4.3829307 4.4321590 4.4321590 4.4321590 :EIG00046: 4.5596415 4.6735778 4.6735778 4.6735778 4.9714018 :EIG00051: 4.9714018 4.9792947 4.9792947 4.9792947 5.1442959 :EIG00056: 5.1499259 5.1520594 5.1520594 5.1520594 5.2824732 :EIG00061: 5.2824732 5.2824732 5.4154320 5.4154320 5.4154320 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.28500000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.7820140 -2.7820140 -1.2445612 -1.2445612 -0.3541260 -0.3541260 -0.3541260 -0.3541260 0.0243077 0.0243077 0.6820291 0.6820291 0.6820291 0.6820291 0.7083637 0.7083637 0.7520626 0.7520626 0.8616108 0.8616108 0.8616108 0.8616108 0.8635583 0.8635583 1.0051063 1.0051063 1.0051063 1.0051063 1.0363627 1.0363627 1.0620191 1.0620191 1.0620191 1.0620191 1.0732869 1.0732869 1.2107978 1.2107978 1.2107978 1.2107978 1.2154820 1.2154820 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.647609 0.713974 1.00000000 :BAN00015: 15 0.656065 0.767503 1.00000000 :BAN00016: 16 0.656065 0.767503 1.00000000 :BAN00017: 17 0.750182 0.770092 1.00000000 :BAN00018: 18 0.750182 0.770092 1.00000000 :BAN00019: 19 0.763454 0.861611 0.99919818 :BAN00020: 20 0.763454 0.861611 0.99919818 :BAN00021: 21 0.776853 0.861611 0.99759398 :BAN00022: 22 0.776853 0.861611 0.99759398 :BAN00023: 23 0.853828 0.863558 0.00320783 :BAN00024: 24 0.853828 0.863558 0.00320783 :BAN00025: 25 0.864980 1.005106 0.00000000 :BAN00026: 26 0.864980 1.005106 0.00000000 :BAN00027: 27 0.868279 1.005106 0.00000000 :BAN00028: 28 0.868279 1.005106 0.00000000 :BAN00029: 29 0.890783 1.036363 0.00000000 Energy to separate low and high energystates: 0.42086 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.35437 :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 = 22.000 :FER : F E R M I - ENERGY = 0.78433 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.254103 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1008 5.5383 0.6742 6.9332 0.0000 0.0000 0.0000 0.4111 0.2787 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: 2.0043 -2.7232 5.3453 -0.7010 0.0786 0.1493 0.0282 0.1810 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: 0.0965 0.6374 0.1929 0.6705 0.5956 0.6614 6.9050 0.8025 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.074828 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5259 2.4381 0.0783 0.0233 0.0000 0.0000 0.0000 0.0555 0.0396 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: 1.4725 0.1279 0.1041 -0.3824 0.0270 -0.5501 0.0088 -0.6583 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: 0.0534 0.6717 2.3339 0.6537 0.0513 0.7550 0.0145 0.7566 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = -0.750166659 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.812424514 Ry :2S 001: 2S -1793.183163045 Ry :2PP001: 2P* -1730.790477817 Ry :2P 001: 2P -1382.245840671 Ry :3S 001: 3S -458.002572262 Ry :3PP001: 3P* -429.762074260 Ry :3P 001: 3P -348.545916884 Ry :3DD001: 3D* -304.824680234 Ry :3D 001: 3D -288.772945060 Ry :4S 001: 4S -118.785489185 Ry :4PP001: 4P* -105.931510003 Ry :4P 001: 4P -84.293563782 Ry :4DD001: 4D* -64.140265079 Ry :4D 001: 4D -60.224742657 Ry :5S 001: 5S -26.061096251 Ry :5PP001: 5P* -20.912193045 Ry :5P 001: 5P -15.507533380 Ry :4FF001: 4F* -33.681151686 Ry :4F 001: 4F -32.623739802 Ry :5DD001: 5D* -8.014255794 Ry :5D 001: 5D -7.207446910 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.569954473 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5629.221571 0.000000 10490752.802751 10496382.024323 :RTO002: 2 5.119582 0.000000 122.805202 127.924784 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.6705241 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.2532938 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.0748281 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99865 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7401964 :OTO001: TOTAL CHARGE IN SPHERE 1 = 93.0617776 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.1980260 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1767677 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0936934 :DIS : CHARGE DISTANCE ( 0.1767677 for atom 1 spin 1) 0.1352306 :BIG check (qbig,qrms,qtot) 0.589D-01 0.100D+00 0.135D+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 9.44756 DISTAN 0.0045432 :CHARG: CLM CHARGE TOTAL 17.11783 DISTAN 0.0402794 :REDuction and DMIX in Broyd: 0.8630 0.1726 :INFO : Dynamic rescale 0.760D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.4743 Expected 0.0129 Next 0.0304 All 0.4551 :INFO : Bounds 0.474D-01 0.200D+00 0.329D+01 0.474D-01 :DIRM : MEMORY 8/8 RESCALE 7.600 RED 0.474 PRED 0.013 NEXT 0.030 :INFO : DMIXM and Projections 0.474D-01 0.304D-01 :DIRP : |BROYD|= 0.353D-02 |PRATT|= 0.118D-01 ANGLE= 79.3 DEGREES :DIRB : |BROYD|= 0.142D-01 |PRATT|= 0.851D-01 ANGLE= 112.9 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7402420 :CTO001: TOTAL CHARGE IN SPHERE 1 = 93.0622331 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.1975249 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.429534 ------- CmC.scf0 -------- --------- :ITE064: 64. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54396E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.84482E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9086133E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9086133E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1327376E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1327376E-02 :DEN : DENSITY INTEGRALS = -23057.413882 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.64486 -3.64486 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.02039 -3.64486 -1.37553 v5,v5c,v5x -5.02039 -3.64486 -1.37553 :VZERY:v0,v0c,v0x -0.87024 0.00000 -0.87024 v5,v5c,v5x -0.87024 0.00000 -0.87024 :VZERX:v0,v0c,v0x -0.87024 0.00000 -0.87024 v5,v5c,v5x -0.87024 0.00000 -0.87024 ------- CmC.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)= -2.8155 E(BOTTOM)= -3.045 E(TOP)= -2.586 LOCAL ORBITAL :E1_0001: E( 1)= -0.5800 E(BOTTOM)= -1.216 E(TOP)= 0.056 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5900 E(BOTTOM)= 0.590 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5300 E(BOTTOM)= -0.530 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7822931 -0.5544885 -0.5544885 -0.5544885 0.0240918 :EIG00006: 0.6972950 0.6972950 0.6972950 0.7784792 0.8522443 :EIG00011: 0.8522443 0.8522443 1.0182154 1.0182154 1.0182154 :EIG00016: 1.0610418 1.0610418 1.0610418 1.2080582 1.2080582 :EIG00021: 1.2153043 1.6908576 2.7855893 2.7855893 2.7855893 :EIG00026: 2.8154226 2.8154226 2.8154226 3.1437501 3.1437501 :EIG00031: 3.2278462 3.3497705 3.3497705 3.3497705 3.7577793 :EIG00036: 3.7577793 3.7577793 3.8353980 3.8353980 4.3828099 :EIG00041: 4.3828099 4.3828099 4.4320854 4.4320854 4.4320854 :EIG00046: 4.5594322 4.6734834 4.6734834 4.6734834 4.9713696 :EIG00051: 4.9713696 4.9791987 4.9791987 4.9791987 5.1442313 :EIG00056: 5.1498296 5.1519717 5.1519717 5.1519717 5.2822772 :EIG00061: 5.2822772 5.2822772 5.4152080 5.4152080 5.4152080 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.28500000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.7822931 -2.7822931 -1.2447917 -1.2447917 -0.3542966 -0.3542966 -0.3542966 -0.3542966 0.0240918 0.0240918 0.6817050 0.6817050 0.6817050 0.6817050 0.7080703 0.7080703 0.7516888 0.7516888 0.8612185 0.8612185 0.8612185 0.8612185 0.8631757 0.8631757 1.0050221 1.0050221 1.0050221 1.0050221 1.0362809 1.0362809 1.0616394 1.0616394 1.0616394 1.0616394 1.0729012 1.0729012 1.2106963 1.2106963 1.2106963 1.2106963 1.2153043 1.2153043 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.647411 0.713629 1.00000000 :BAN00015: 15 0.655863 0.767181 1.00000000 :BAN00016: 16 0.655863 0.767181 1.00000000 :BAN00017: 17 0.749847 0.769707 1.00000000 :BAN00018: 18 0.749847 0.769707 1.00000000 :BAN00019: 19 0.763066 0.861219 0.99920062 :BAN00020: 20 0.763066 0.861219 0.99920062 :BAN00021: 21 0.776472 0.861219 0.99759704 :BAN00022: 22 0.776472 0.861219 0.99759704 :BAN00023: 23 0.853458 0.863176 0.00320234 :BAN00024: 24 0.853458 0.863176 0.00320234 :BAN00025: 25 0.864610 1.005022 0.00000000 :BAN00026: 26 0.864610 1.005022 0.00000000 :BAN00027: 27 0.867911 1.005022 0.00000000 :BAN00028: 28 0.867911 1.005022 0.00000000 :BAN00029: 29 0.890397 1.036281 0.00000000 Energy to separate low and high energystates: 0.42072 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.35401 :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 = 22.000 :FER : F E R M I - ENERGY = 0.78137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.330872 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1009 5.5315 0.6547 7.0362 0.0000 0.0000 0.0000 0.4079 0.2620 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: 2.0043 -2.7235 5.3454 -0.7012 0.0786 0.1490 0.0282 0.1808 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: 0.0966 0.6275 0.1860 0.6689 0.5761 0.6609 7.0080 0.7998 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.033959 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5260 2.3994 0.0761 0.0232 0.0000 0.0000 0.0000 0.0553 0.0372 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: 1.4726 0.1277 0.1041 -0.3826 0.0270 -0.5503 0.0088 -0.6585 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: 0.0534 0.6608 2.2953 0.6533 0.0490 0.7569 0.0144 0.7557 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = -0.770770803 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.812523589 Ry :2S 001: 2S -1793.183376783 Ry :2PP001: 2P* -1730.790662050 Ry :2P 001: 2P -1382.246056000 Ry :3S 001: 3S -458.002989412 Ry :3PP001: 3P* -429.762474515 Ry :3P 001: 3P -348.546350136 Ry :3DD001: 3D* -304.825076927 Ry :3D 001: 3D -288.773352844 Ry :4S 001: 4S -118.786089112 Ry :4PP001: 4P* -105.932106246 Ry :4P 001: 4P -84.294188998 Ry :4DD001: 4D* -64.140883690 Ry :4D 001: 4D -60.225369263 Ry :5S 001: 5S -26.061789566 Ry :5PP001: 5P* -20.912878022 Ry :5P 001: 5P -15.508187480 Ry :4FF001: 4F* -33.681771272 Ry :4F 001: 4F -32.624363159 Ry :5DD001: 5D* -8.014866625 Ry :5D 001: 5D -7.208041968 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.570673625 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5629.901497 0.000000 10490752.454043 10496382.355540 :RTO002: 2 5.120373 0.000000 122.805620 127.925993 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.6346234 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.3300633 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.0339588 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99865 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7402420 :OTO001: TOTAL CHARGE IN SPHERE 1 = 93.0622331 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.1975249 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2541040 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1244858 :DIS : CHARGE DISTANCE ( 0.2541040 for atom 1 spin 1) 0.1892949 :BIG check (qbig,qrms,qtot) 0.847D-01 0.141D+00 0.189D+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 9.44629 DISTAN 0.0059072 :CHARG: CLM CHARGE TOTAL 17.11782 DISTAN 0.0572284 :REDuction and DMIX in Broyd: 0.7848 0.1570 :INFO : Dynamic rescale 0.761D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 1.3618 Expected 0.0304 Next 0.0173 All 1.4186 :INFO : Bounds 0.334D-01 0.200D+00 0.576D+01 0.334D-01 :DIRM : MEMORY 8/8 RESCALE 7.614 RED 1.362 PRED 0.030 NEXT 0.017 :INFO : DMIXM and Projections 0.334D-01 0.173D-01 :DIRP : |BROYD|= 0.775D-02 |PRATT|= 0.108D-01 ANGLE= 111.2 DEGREES :DIRB : |BROYD|= 0.286D-01 |PRATT|= 0.851D-01 ANGLE= 139.5 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7432437 :CTO001: TOTAL CHARGE IN SPHERE 1 = 93.0584253 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.1983310 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.444335 ------- CmC.scf0 -------- --------- :ITE065: 65. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54404E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.84532E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9105462E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9105462E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1328571E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1328571E-02 :DEN : DENSITY INTEGRALS = -23057.206153 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.64687 -3.64687 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.02220 -3.64687 -1.37533 v5,v5c,v5x -5.02220 -3.64687 -1.37533 :VZERY:v0,v0c,v0x -0.87041 0.00000 -0.87041 v5,v5c,v5x -0.87041 0.00000 -0.87041 :VZERX:v0,v0c,v0x -0.87041 0.00000 -0.87041 v5,v5c,v5x -0.87041 0.00000 -0.87041 ------- CmC.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)= -2.8170 E(BOTTOM)= -3.046 E(TOP)= -2.588 LOCAL ORBITAL :E1_0001: E( 1)= -0.5810 E(BOTTOM)= -1.216 E(TOP)= 0.054 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5950 E(BOTTOM)= 0.595 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5900 E(BOTTOM)= 0.590 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5280 E(BOTTOM)= -0.528 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7839962 -0.5556942 -0.5556942 -0.5556942 0.0244779 :EIG00006: 0.6964815 0.6964815 0.6964815 0.7768319 0.8502765 :EIG00011: 0.8502765 0.8502765 1.0180403 1.0180403 1.0180403 :EIG00016: 1.0604154 1.0604154 1.0604154 1.2077192 1.2077192 :EIG00021: 1.2155898 1.6908806 2.7853325 2.7853325 2.7853325 :EIG00026: 2.8155943 2.8155943 2.8155943 3.1435795 3.1435795 :EIG00031: 3.2278198 3.3499068 3.3499068 3.3499068 3.7584648 :EIG00036: 3.7584648 3.7584648 3.8352985 3.8352985 4.3827627 :EIG00041: 4.3827627 4.3827627 4.4319540 4.4319540 4.4319540 :EIG00046: 4.5593506 4.6734948 4.6734948 4.6734948 4.9715793 :EIG00051: 4.9715793 4.9794904 4.9794904 4.9794904 5.1442044 :EIG00056: 5.1503487 5.1523357 5.1523357 5.1523357 5.2833686 :EIG00061: 5.2833686 5.2833686 5.4161644 5.4161644 5.4161644 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.28750000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.7839962 -2.7839962 -1.2462578 -1.2462578 -0.3554073 -0.3554073 -0.3554073 -0.3554073 0.0244779 0.0244779 0.6806821 0.6806821 0.6806821 0.6806821 0.7074964 0.7074964 0.7499393 0.7499393 0.8594291 0.8594291 0.8594291 0.8594291 0.8613128 0.8613128 1.0048263 1.0048263 1.0048263 1.0048263 1.0361258 1.0361258 1.0610328 1.0610328 1.0610328 1.0610328 1.0720538 1.0720538 1.2103662 1.2103662 1.2103662 1.2103662 1.2155898 1.2155898 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.647679 0.712372 1.00000000 :BAN00015: 15 0.656152 0.765489 1.00000000 :BAN00016: 16 0.656152 0.765489 1.00000000 :BAN00017: 17 0.748309 0.767857 1.00000000 :BAN00018: 18 0.748309 0.767857 1.00000000 :BAN00019: 19 0.761220 0.859429 0.99918651 :BAN00020: 20 0.761220 0.859429 0.99918651 :BAN00021: 21 0.774656 0.859429 0.99752355 :BAN00022: 22 0.774656 0.859429 0.99752355 :BAN00023: 23 0.851651 0.861313 0.00328994 :BAN00024: 24 0.851651 0.861313 0.00328994 :BAN00025: 25 0.862780 1.004826 0.00000000 :BAN00026: 26 0.862780 1.004826 0.00000000 :BAN00027: 27 0.866092 1.004826 0.00000000 :BAN00028: 28 0.866092 1.004826 0.00000000 :BAN00029: 29 0.888522 1.036126 0.00000000 Energy to separate low and high energystates: 0.42094 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.35222 :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 = 22.000 :FER : F E R M I - ENERGY = 0.78011 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.377176 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0999 5.5289 0.6486 7.0922 0.0000 0.0000 0.0000 0.4064 0.2573 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: 2.0044 -2.7252 5.3464 -0.7023 0.0786 0.1494 0.0283 0.1813 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: 0.0955 0.6360 0.1825 0.6624 0.5700 0.6592 7.0639 0.7975 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.005402 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5252 2.3724 0.0754 0.0232 0.0000 0.0000 0.0000 0.0551 0.0367 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: 1.4722 0.1281 0.1039 -0.3834 0.0270 -0.5512 0.0088 -0.6592 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: 0.0530 0.6603 2.2685 0.6527 0.0484 0.7538 0.0144 0.7528 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = -0.808760905 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.814432879 Ry :2S 001: 2S -1793.185445288 Ry :2PP001: 2P* -1730.792690116 Ry :2P 001: 2P -1382.248125968 Ry :3S 001: 3S -458.005301259 Ry :3PP001: 3P* -429.764767071 Ry :3P 001: 3P -348.548677796 Ry :3DD001: 3D* -304.827366571 Ry :3D 001: 3D -288.775654874 Ry :4S 001: 4S -118.788565201 Ry :4PP001: 4P* -105.934578890 Ry :4P 001: 4P -84.296688993 Ry :4DD001: 4D* -64.143378822 Ry :4D 001: 4D -60.227872668 Ry :5S 001: 5S -26.064410201 Ry :5PP001: 5P* -20.915491199 Ry :5P 001: 5P -15.510770581 Ry :4FF001: 4F* -33.684274786 Ry :4F 001: 4F -32.626870362 Ry :5DD001: 5D* -8.017384129 Ry :5D 001: 5D -7.210534356 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.569961139 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5628.774083 0.000000 10490752.017481 10496380.791563 :RTO002: 2 5.115995 0.000000 122.805831 127.921826 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.6168712 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.3763680 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.0054014 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99864 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7432437 :OTO001: TOTAL CHARGE IN SPHERE 1 = 93.0584253 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.1983310 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2999655 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1468271 :DIS : CHARGE DISTANCE ( 0.2999655 for atom 1 spin 1) 0.2233963 :BIG check (qbig,qrms,qtot) 0.100D+00 0.167D+00 0.223D+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 9.44856 DISTAN 0.0069978 :CHARG: CLM CHARGE TOTAL 17.11777 DISTAN 0.0674260 :REDuction and DMIX in Broyd: 0.7397 0.1479 :INFO : Dynamic rescale 0.762D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 1.1814 Expected 0.0173 Next 0.0132 All 1.1783 :INFO : Bounds 0.283D-01 0.200D+00 0.759D+01 0.283D-01 :DIRM : MEMORY 8/8 RESCALE 7.622 RED 1.181 PRED 0.017 NEXT 0.013 :INFO : DMIXM and Projections 0.283D-01 0.132D-01 :DIRP : |BROYD|= 0.605D-02 |PRATT|= 0.109D-01 ANGLE= 105.2 DEGREES :DIRB : |BROYD|= 0.311D-01 |PRATT|= 0.851D-01 ANGLE= 151.3 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7460443 :CTO001: TOTAL CHARGE IN SPHERE 1 = 93.0548282 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.1991275 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.460755 ------- CmC.scf0 -------- --------- :ITE066: 66. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 208.36520 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54413E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.84579E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9091426E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9091426E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1332812E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1332812E-02 :DEN : DENSITY INTEGRALS = -23056.909511 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.64884 -3.64884 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.02395 -3.64884 -1.37512 v5,v5c,v5x -5.02395 -3.64884 -1.37512 :VZERY:v0,v0c,v0x -0.87056 0.00000 -0.87056 v5,v5c,v5x -0.87056 0.00000 -0.87056 :VZERX:v0,v0c,v0x -0.87056 0.00000 -0.87056 v5,v5c,v5x -0.87056 0.00000 -0.87056 ------- CmC.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)= -2.8190 E(BOTTOM)= -3.048 E(TOP)= -2.590 LOCAL ORBITAL :E1_0001: E( 1)= -0.5830 E(BOTTOM)= -1.218 E(TOP)= 0.052 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5950 E(BOTTOM)= 0.595 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5900 E(BOTTOM)= 0.590 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5280 E(BOTTOM)= -0.528 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.81 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7860733 -0.5571495 -0.5571495 -0.5571495 0.0248660 :EIG00006: 0.6954055 0.6954055 0.6954055 0.7747203 0.8477659 :EIG00011: 0.8477659 0.8477659 1.0177839 1.0177839 1.0177839 :EIG00016: 1.0595108 1.0595108 1.0595108 1.2072869 1.2072869 :EIG00021: 1.2158661 1.6905593 2.7849635 2.7849635 2.7849635 :EIG00026: 2.8154583 2.8154583 2.8154583 3.1433394 3.1433394 :EIG00031: 3.2277353 3.3498227 3.3498227 3.3498227 3.7581834 :EIG00036: 3.7581834 3.7581834 3.8351187 3.8351187 4.3826439 :EIG00041: 4.3826439 4.3826439 4.4317706 4.4317706 4.4317706 :EIG00046: 4.5592133 4.6734561 4.6734561 4.6734561 4.9717792 :EIG00051: 4.9717792 4.9796633 4.9796633 4.9796633 5.1441345 :EIG00056: 5.1507989 5.1526972 5.1526972 5.1526972 5.2826692 :EIG00061: 5.2826692 5.2826692 5.4156786 5.4156786 5.4156786 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- CmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.29000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.7860733 -2.7860733 -1.2480424 -1.2480424 -0.3567472 -0.3567472 -0.3567472 -0.3567472 0.0248660 0.0248660 0.6793372 0.6793372 0.6793372 0.6793372 0.7067169 0.7067169 0.7476766 0.7476766 0.8571382 0.8571382 0.8571382 0.8571382 0.8589463 0.8589463 1.0045467 1.0045467 1.0045467 1.0045467 1.0358925 1.0358925 1.0601531 1.0601531 1.0601531 1.0601531 1.0709040 1.0709040 1.2099436 1.2099436 1.2099436 1.2099436 1.2158661 1.2158661 ******************************************************** ------- CmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.647942 0.710730 1.00000000 :BAN00015: 15 0.656439 0.763060 1.00000000 :BAN00016: 16 0.656439 0.763060 1.00000000 :BAN00017: 17 0.746194 0.765608 1.00000000 :BAN00018: 18 0.746194 0.765608 1.00000000 :BAN00019: 19 0.758841 0.857138 0.99917326 :BAN00020: 20 0.758841 0.857138 0.99917326 :BAN00021: 21 0.772318 0.857138 0.99745209 :BAN00022: 22 0.772318 0.857138 0.99745209 :BAN00023: 23 0.849366 0.858946 0.00337466 :BAN00024: 24 0.849366 0.858946 0.00337466 :BAN00025: 25 0.860477 1.004547 0.00000000 :BAN00026: 26 0.860477 1.004547 0.00000000 :BAN00027: 27 0.863801 1.004547 0.00000000 :BAN00028: 28 0.863801 1.004547 0.00000000 :BAN00029: 29 0.886154 1.035893 0.00000000 Energy to separate low and high energystates: 0.42114 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.34995 :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 = 22.000 :FER : F E R M I - ENERGY = 0.78067 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.369564 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1007 5.5302 0.6521 7.0790 0.0000 0.0000 0.0000 0.4078 0.2594 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: 2.0045 -2.7272 5.3477 -0.7037 0.0787 0.1499 0.0285 0.1817 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: 0.0963 0.6220 0.1825 0.6657 0.5734 0.6604 7.0505 0.7959 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.008684 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5249 2.3760 0.0754 0.0231 0.0000 0.0000 0.0000 0.0551 0.0367 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: 1.4717 0.1286 0.1035 -0.3843 0.0269 -0.5524 0.0088 -0.6604 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: 0.0532 0.6594 2.2725 0.6532 0.0485 0.7522 0.0144 0.7523 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000000 :SUM : SUM OF EIGENVALUES = -0.867695437 ---------- Eorb.dat -------------- :EORB 0.0 ------- CmC.scfc -------- 1.ATOM Cm 21 CORE STATES :1S 001: 1S -9450.817467977 Ry :2S 001: 2S -1793.188630588 Ry :2PP001: 2P* -1730.795835730 Ry :2P 001: 2P -1382.251312871 Ry :3S 001: 3S -458.008748124 Ry :3PP001: 3P* -429.768192818 Ry :3P 001: 3P -348.552143111 Ry :3DD001: 3D* -304.830787712 Ry :3D 001: 3D -288.779089750 Ry :4S 001: 4S -118.792196267 Ry :4PP001: 4P* -105.938205784 Ry :4P 001: 4P -84.300337967 Ry :4DD001: 4D* -64.147020924 Ry :4D 001: 4D -60.231520770 Ry :5S 001: 5S -26.068006418 Ry :5PP001: 5P* -20.919061697 Ry :5P 001: 5P -15.514236552 Ry :4FF001: 4F* -33.687921665 Ry :4F 001: 4F -32.630519929 Ry :5DD001: 5D* -8.020713856 Ry :5D 001: 5D -7.213813469 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.569022356 Ry ------- CmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5631.838174 0.000000 10490751.851801 10496383.689974 :RTO002: 2 5.114122 0.000000 122.805823 127.919945 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.6211986 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.3687573 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.0086843 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 101.99864 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7460443 :OTO001: TOTAL CHARGE IN SPHERE 1 = 93.0548282 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.1991275 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2972369 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1448472 :DIS : CHARGE DISTANCE ( 0.2972369 for atom 1 spin 1) 0.2210421 :BIG check (qbig,qrms,qtot) 0.991D-01 0.165D+00 0.221D+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 9.44893 DISTAN 0.0068612 :CHARG: CLM CHARGE TOTAL 17.11772 DISTAN 0.0668011 :REDuction and DMIX in Broyd: 0.7427 0.1485 :INFO : Dynamic rescale 0.763D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.9856 Expected 0.0132 Next 0.0140 All 0.9906 :INFO : Bounds 0.286D-01 0.200D+00 0.715D+01 0.286D-01 :DIRM : MEMORY 8/8 RESCALE 7.628 RED 0.986 PRED 0.013 NEXT 0.014 :INFO : DMIXM and Projections 0.286D-01 0.140D-01 :DIRP : |BROYD|= 0.283D-02 |PRATT|= 0.108D-01 ANGLE= 104.2 DEGREES :DIRB : |BROYD|= 0.666D-02 |PRATT|= 0.851D-01 ANGLE= 127.2 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7464651 :CTO001: TOTAL CHARGE IN SPHERE 1 = 93.0542647 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.1992702 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62794.492387