Running LAPW2 in single processor mode Modus: TOT no read error RECPR LIST: NOFI -------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = PuC-PM LATTICE = F LATTICE CONSTANTS ARE = 9.3824940 9.3824940 9.3824940 NUMBER OF ATOMS IN UNITCELL = 2 MODE OF CALCULATION IS = RELA TYPE OF COORDINATES IN DSPLIT= generate new recprlist KXMAX,KYMAX,KZMAX 11 11 11 192 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 192 KVEC( 1) = 0 0 0 0.0000 1 KVEC( 2) = -1 -1 -1 1.1599 8 KVEC( 3) = 0 0 -2 1.3393 6 KVEC( 4) = 0 -2 -2 1.8941 12 KVEC( 5) = -1 -1 -3 2.2210 24 KVEC( 6) = -2 -2 -2 2.3198 8 KVEC( 7) = 0 0 -4 2.6787 6 KVEC( 8) = -1 -3 -3 2.9190 24 KVEC( 9) = 0 -2 -4 2.9949 24 KVEC( 10) = -2 -2 -4 3.2807 24 KVEC( 11) = -3 -3 -3 3.4797 8 KVEC( 12) = -1 -1 -5 3.4797 24 KVEC( 13) = 0 -4 -4 3.7882 12 KVEC( 14) = -1 -3 -5 3.9618 48 KVEC( 15) = -2 -4 -4 4.0180 24 KVEC( 16) = 0 0 -6 4.0180 6 KVEC( 17) = 0 -2 -6 4.2354 24 KVEC( 18) = -3 -3 -5 4.3913 24 KVEC( 19) = -2 -2 -6 4.4421 24 KVEC( 20) = -4 -4 -4 4.6396 8 KVEC( 21) = -1 -5 -5 4.7824 24 KVEC( 22) = -1 -1 -7 4.7824 24 KVEC( 23) = 0 -4 -6 4.8291 24 KVEC( 24) = -2 -4 -6 5.0114 48 KVEC( 25) = -3 -5 -5 5.1438 24 KVEC( 26) = -1 -3 -7 5.1438 48 KVEC( 27) = 0 0 -8 5.3574 6 KVEC( 28) = -3 -3 -7 5.4815 24 KVEC( 29) = -4 -4 -6 5.5222 24 KVEC( 30) = 0 -2 -8 5.5222 24 KVEC( 31) = 0 -6 -6 5.6823 12 KVEC( 32) = -2 -2 -8 5.6823 24 KVEC( 33) = -1 -5 -7 5.7995 48 KVEC( 34) = -5 -5 -5 5.7995 8 KVEC( 35) = -2 -6 -6 5.8381 24 KVEC( 36) = 0 -4 -8 5.9897 24 KVEC( 37) = -3 -5 -7 6.1010 48 KVEC( 38) = -1 -1 -9 6.1010 24 KVEC( 39) = -2 -4 -8 6.1376 48 KVEC( 40) = -4 -6 -6 6.2821 24 KVEC( 41) = -1 -3 -9 6.3883 48 KVEC( 42) = -4 -4 -8 6.5614 24 KVEC( 43) = -1 -7 -7 6.6631 24 KVEC( 44) = -5 -5 -7 6.6631 24 KVEC( 45) = -3 -3 -9 6.6631 24 KVEC( 46) = 0 -6 -8 6.6967 24 KVEC( 47) = 0 0 -10 6.6967 6 KVEC( 48) = -2 -6 -8 6.8293 48 KVEC( 49) = 0 -2 -10 6.8293 24 KVEC( 50) = -3 -7 -7 6.9271 24 KVEC( 51) = -1 -5 -9 6.9271 48 KVEC( 52) = -6 -6 -6 6.9594 8 KVEC( 53) = -2 -2 -10 6.9594 24 KVEC( 54) = -3 -5 -9 7.1814 48 KVEC( 55) = -4 -6 -8 7.2126 48 KVEC( 56) = 0 -4 -10 7.2126 24 KVEC( 57) = -2 -4 -10 7.3359 48 KVEC( 58) = -5 -7 -7 7.4270 24 KVEC( 59) = -1 -1 -11 7.4270 24 KVEC( 60) = 0 -8 -8 7.5765 12 KVEC( 61) = -1 -7 -9 7.6647 48 KVEC( 62) = -5 -5 -9 7.6647 24 KVEC( 63) = -1 -3 -11 7.6647 48 KVEC( 64) = -2 -8 -8 7.6939 24 KVEC( 65) = -4 -4 -10 7.6939 24 KVEC( 66) = 0 -6 -10 7.8096 24 KVEC( 67) = -6 -6 -8 7.8096 24 KVEC( 68) = -3 -7 -9 7.8953 48 KVEC( 69) = -3 -3 -11 7.8953 24 KVEC( 70) = -2 -6 -10 7.9237 48 KVEC( 71) = -4 -8 -8 8.0361 24 KVEC( 72) = 0 0 -12 8.0361 6 KVEC( 73) = -1 -5 -11 8.1193 48 KVEC( 74) = -7 -7 -7 8.1193 8 KVEC( 75) = 0 -2 -12 8.1469 24 KVEC( 76) = -4 -6 -10 8.2563 48 KVEC( 77) = -2 -2 -12 8.2563 24 KVEC( 78) = -5 -7 -9 8.3373 48 KVEC( 79) = -3 -5 -11 8.3373 48 KVEC( 80) = 0 -4 -12 8.4707 24 KVEC( 81) = -1 -9 -9 8.5498 24 KVEC( 82) = 0 -8 -10 8.5760 24 KVEC( 83) = -6 -8 -8 8.5760 24 KVEC( 84) = -2 -4 -12 8.5760 48 KVEC( 85) = -2 -8 -10 8.6799 48 KVEC( 86) = -3 -9 -9 8.7571 24 KVEC( 87) = -1 -7 -11 8.7571 48 KVEC( 88) = -5 -5 -11 8.7571 24 KVEC( 89) = -1 -1 -13 8.7571 24 KVEC( 90) = -6 -6 -10 8.7827 24 KVEC( 91) = -4 -4 -12 8.8842 24 KVEC( 92) = -3 -7 -11 8.9596 48 KVEC( 93) = -7 -7 -9 8.9596 24 KVEC( 94) = -1 -3 -13 8.9596 48 KVEC( 95) = -4 -8 -10 8.9846 48 KVEC( 96) = 0 -6 -12 8.9846 24 KVEC( 97) = -2 -6 -12 9.0839 48 KVEC( 98) = -5 -9 -9 9.1576 24 KVEC( 99) = -3 -3 -13 9.1576 24 KVEC( 100) = -8 -8 -8 9.2792 8 KVEC( 101) = -5 -7 -11 9.3514 48 KVEC( 102) = -1 -5 -13 9.3514 48 KVEC( 103) = -4 -6 -12 9.3754 48 KVEC( 104) = 0 0 -14 9.3754 6 KVEC( 105) = 0 -10 -10 9.4706 12 KVEC( 106) = -6 -8 -10 9.4706 48 KVEC( 107) = 0 -2 -14 9.4706 24 KVEC( 108) = -1 -9 -11 9.5413 48 KVEC( 109) = -3 -5 -13 9.5413 48 KVEC( 110) = -2 -10 -10 9.5648 24 KVEC( 111) = -2 -2 -14 9.5648 24 KVEC( 112) = 0 -8 -12 9.6581 24 KVEC( 113) = -3 -9 -11 9.7275 48 KVEC( 114) = -7 -9 -9 9.7275 24 KVEC( 115) = -2 -8 -12 9.7506 48 KVEC( 116) = 0 -4 -14 9.7506 24 KVEC( 117) = -4 -10 -10 9.8421 24 KVEC( 118) = -6 -6 -12 9.8421 24 KVEC( 119) = -2 -4 -14 9.8421 48 KVEC( 120) = -1 -7 -13 9.9102 48 KVEC( 121) = -7 -7 -11 9.9102 24 KVEC( 122) = -5 -5 -13 9.9102 24 KVEC( 123) = -4 -8 -12 10.0227 48 KVEC( 124) = -5 -9 -11 10.0896 48 KVEC( 125) = -3 -7 -13 10.0896 48 KVEC( 126) = -1 -1 -15 10.0896 24 KVEC( 127) = -8 -8 -10 10.1118 24 KVEC( 128) = -4 -4 -14 10.1118 24 KVEC( 129) = 0 -6 -14 10.2001 24 KVEC( 130) = -1 -3 -15 10.2659 48 KVEC( 131) = -6 -10 -10 10.2877 24 KVEC( 132) = -2 -6 -14 10.2877 48 KVEC( 133) = -1 -11 -11 10.4391 24 KVEC( 134) = -5 -7 -13 10.4391 48 KVEC( 135) = -9 -9 -9 10.4391 8 KVEC( 136) = -3 -3 -15 10.4391 24 KVEC( 137) = 0 -10 -12 10.4606 24 KVEC( 138) = -6 -8 -12 10.4606 48 KVEC( 139) = -2 -10 -12 10.5460 48 KVEC( 140) = -4 -6 -14 10.5460 48 KVEC( 141) = -3 -11 -11 10.6096 24 KVEC( 142) = -1 -9 -13 10.6096 48 KVEC( 143) = -7 -9 -11 10.6096 48 KVEC( 144) = -1 -5 -15 10.6096 48 KVEC( 145) = 0 0 -16 10.7147 6 KVEC( 146) = -3 -9 -13 10.7773 48 KVEC( 147) = -3 -5 -15 10.7773 48 KVEC( 148) = -4 -10 -12 10.7981 48 KVEC( 149) = 0 -8 -14 10.7981 24 KVEC( 150) = 0 -2 -16 10.7981 24 KVEC( 151) = -2 -8 -14 10.8809 48 KVEC( 152) = -8 -10 -10 10.8809 24 KVEC( 153) = -2 -2 -16 10.8809 24 KVEC( 154) = -5 -11 -11 10.9425 24 KVEC( 155) = -7 -7 -13 10.9425 24 KVEC( 156) = -6 -6 -14 10.9630 24 KVEC( 157) = -8 -8 -12 11.0445 24 KVEC( 158) = 0 -4 -16 11.0445 24 KVEC( 159) = -5 -9 -13 11.1052 48 KVEC( 160) = -1 -7 -15 11.1052 48 KVEC( 161) = -5 -5 -15 11.1052 24 KVEC( 162) = -4 -8 -14 11.1254 48 KVEC( 163) = -2 -4 -16 11.1254 48 KVEC( 164) = -6 -10 -12 11.2057 48 KVEC( 165) = -3 -7 -15 11.2656 48 KVEC( 166) = -9 -9 -11 11.2656 24 KVEC( 167) = -4 -4 -16 11.3647 24 KVEC( 168) = 12 0 -12 11.3647 12 KVEC( 169) = -7 -11 -11 11.4237 24 KVEC( 170) = -1 -1 -17 11.4237 24 KVEC( 171) = 11 -1 -13 11.4237 48 KVEC( 172) = 0 -6 -16 11.4433 24 KVEC( 173) = 12 -2 -12 11.4433 24 KVEC( 174) = -6 -8 -14 11.5215 48 KVEC( 175) = -2 -6 -16 11.5215 48 KVEC( 176) = 10 0 -14 11.5215 24 KVEC( 177) = -7 -9 -13 11.5797 48 KVEC( 178) = -5 -7 -15 11.5797 48 KVEC( 179) = -1 -3 -17 11.5797 48 KVEC( 180) = 11 -3 -13 11.5797 48 KVEC( 181) = -10 -10 -10 11.5990 8 KVEC( 182) = 10 -2 -14 11.5990 48 KVEC( 183) = 12 -4 -12 11.6761 24 KVEC( 184) = -3 -3 -17 11.7336 24 KVEC( 185) = 9 -1 -15 11.7336 48 KVEC( 186) = -8 -10 -12 11.7527 48 KVEC( 187) = -4 -6 -16 11.7527 48 KVEC( 188) = 10 -4 -14 11.8288 48 KVEC( 189) = -1 -5 -17 11.8855 48 KVEC( 190) = 9 -3 -15 11.8855 48 KVEC( 191) = 11 -5 -13 11.8855 48 KVEC( 192) = 8 0 -16 11.9794 24 SIZE INCLUDING STAR MEMBERS = 5985 time in recpr: 4.000000000000000E-002 BZ-integration with TETRA-program. icor=: 1 Equal occupancy of degenerate states, tol=: 0.1E-05 call eord... call dos... ILOOP 1 ILOOP 2 FERMI ENERGY AT 0.900378025162162 SUM RULE OF TETRAHEDRON INTEGRATION CHECKED call eweigh... number of occupied bands: 22 highest energy: 0.944366879246201 Bandranges (emin - emax) and occupancy: band 1 -2.4818023702 -2.4701587825 0.100000D+01 band 2 -2.4818023702 -2.4701587825 0.100000D+01 band 3 -0.9074958029 -0.8672785532 0.100000D+01 band 4 -0.9074958029 -0.8672785532 0.100000D+01 band 5 -0.3710972252 -0.2240502324 0.100000D+01 band 6 -0.3710972252 -0.2240502324 0.100000D+01 band 7 -0.3234867835 -0.2240502173 0.100000D+01 band 8 -0.3234867835 -0.2240502173 0.100000D+01 band 9 0.1224607312 0.4056357361 0.100000D+01 band 10 0.1224607312 0.4056357361 0.100000D+01 band 11 0.5579909797 0.8135368662 0.100000D+01 band 12 0.5579909797 0.8135368662 0.100000D+01 band 13 0.7165407659 0.8334798291 0.100000D+01 band 14 0.7165407659 0.8334798291 0.100000D+01 band 15 0.7253198714 0.8794776454 0.100000D+01 band 16 0.7253198714 0.8794776454 0.100000D+01 band 17 0.8383066760 0.8914244929 0.100000D+01 band 18 0.8383066760 0.8914244929 0.100000D+01 band 19 0.8848987100 0.9762686484 0.819657D+00 band 20 0.8848987100 0.9762686484 0.819657D+00 band 21 0.8965605886 0.9796095140 0.180343D+00 band 22 0.8965605886 0.9796095140 0.180343D+00 band 23 0.9598989635 0.9796095147 0.000000D+00 band 24 0.9598989635 0.9796095147 0.000000D+00 band 25 0.9679061092 1.0665708082 0.000000D+00 band 26 0.9679061092 1.0665708082 0.000000D+00 band 27 0.9732655614 1.0821152169 0.000000D+00 band 28 0.9732655614 1.0821152169 0.000000D+00 band 29 1.0026018894 1.1402084713 0.000000D+00 band 30 1.0026018894 1.1402084713 0.000000D+00 band 31 1.0990835312 1.3783857217 0.000000D+00 band 32 1.0990835312 1.3783857217 0.000000D+00 band 33 1.1582427299 1.4965766791 0.000000D+00 band 34 1.1582427299 1.4965766791 0.000000D+00 band 35 1.1995159317 1.4964836309 0.000000D+00 band 36 1.1995159317 1.4964836309 0.000000D+00 band 37 1.2754128353 1.4931985812 0.000000D+00 band 38 1.2754128353 1.4931985812 0.000000D+00 band 39 1.2754128356 1.4941171948 0.000000D+00 band 40 1.2754128356 1.4941171948 0.000000D+00 band 41 1.3213603539 1.4650324416 0.000000D+00 band 42 1.3213603539 1.4650324416 0.000000D+00 eseper below EF 0.500000000000000 eseper minimum gap 5.000000000000000E-002 Energy to separate semicore and valence states: 7.246073115908799E-002 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.90038 wmist 39.9999999964645 FORCE-CALCULATION: F -------------------------------------------------------------------- W A V E F U N C T I O N S AND C H A R G E S IN S P H E R E S -------------------------------------------------------------------- :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 NOT EQUIV ATOM Pu LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.000 0.000 0.000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 ATOMIC PARAMETERS FOR Pu ENERGY PARAMETERS ARE 0.69 -0.43 0.69 0.69 0.69 0.69 0.69 ENERGY PARAMETERS ARE 0.69 0.69 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.561040E+00 0.301575E+00 -0.127373E-01 -0.299000E+00 0.343044E-01 6 6 6 0 0.561040E+00 0.301575E+00 -0.127373E-01 -0.299000E+00 0.343044E-01 6 6 6 1 0.207459E+00 -0.301935E+00 -0.269896E+00 -0.397331E+00 0.118088E+00 4 4 4 1 0.207459E+00 -0.301935E+00 -0.269896E+00 -0.397331E+00 0.118088E+00 4 4 4 2 -0.474927E+00 0.190119E-01 0.125627E+00 0.340128E+00 0.238616E-01 3 3 3 2 -0.474927E+00 0.190119E-01 0.125627E+00 0.340128E+00 0.238616E-01 3 3 3 3 -0.259471E+00 0.188404E-01 0.474470E+00 0.597419E+00 0.456574E+00 1 1 1 3 -0.259471E+00 0.188404E-01 0.474470E+00 0.597419E+00 0.456574E+00 1 1 1 4 0.762562E+00 0.958008E+00 -0.537893E-01 -0.282524E+00 0.396129E-02 0 0 0 4 0.762562E+00 0.958008E+00 -0.537893E-01 -0.282524E+00 0.396129E-02 0 0 0 5 0.872302E+00 0.153502E+01 -0.356086E-01 -0.250562E+00 0.130566E-02 0 0 0 5 0.872302E+00 0.153502E+01 -0.356086E-01 -0.250562E+00 0.130566E-02 0 0 0 6 0.957205E+00 0.212293E+01 -0.272407E-01 -0.231644E+00 0.648498E-03 0 0 0 6 0.957205E+00 0.212293E+01 -0.272407E-01 -0.231644E+00 0.648498E-03 0 0 0 7 0.103104E+01 0.273984E+01 -0.220334E-01 -0.217511E+00 0.373518E-03 0 0 0 7 0.103104E+01 0.273984E+01 -0.220334E-01 -0.217511E+00 0.373518E-03 0 0 0 8 0.109794E+01 0.338914E+01 -0.184169E-01 -0.206117E+00 0.234440E-03 0 0 0 8 0.109794E+01 0.338914E+01 -0.184169E-01 -0.206117E+00 0.234440E-03 0 0 0 0 -0.130295E+00 0.190826E+00 0 5 0 LO COEFFICIENT: l,A,B,C 0 0.12167 5.35903 0.00000 LO COEFFICIENT: l,A,B,C 0 0.21352 0.00000 0.91940 1 -0.120744E+00 -0.630074E+00 0 5 0 LO COEFFICIENT: l,A,B,C 1 0.96684 0.74317 0.00000 LO COEFFICIENT: l,A,B,C 1 0.37611 0.00000 0.64622 LO COEFFICIENT: l,A,B,C 2 0.86354 3.26456 0.00000 LO COEFFICIENT: l,A,B,C 3 0.93801 0.51296 0.00000 atom 1 ncomu 0 lmmax 5 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 0 TOTAL CHARGE INSIDE SPHERE 1: 12.753344 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0765 5.4187 0.7465 4.5032 0.0000 0.0000 0.0000 0.3860 0.3605 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9573 -2.4695 4.9988 -0.5238 0.0048 -0.3552 0.0019 -0.3804 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: 0.1192 0.5641 0.4199 0.5652 0.7417 0.7205 4.5013 0.8556 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 NOT EQUIV ATOM C LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.500 0.500 0.500 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 ATOMIC PARAMETERS FOR C ENERGY PARAMETERS ARE -0.46 0.69 0.69 0.69 0.69 0.69 0.69 ENERGY PARAMETERS ARE 0.69 0.69 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.476268E+00 0.633056E-03 0.217514E+00 0.437491E+00 0.671633E-01 1 1 1 0 -0.476268E+00 0.633056E-03 0.217514E+00 0.437491E+00 0.671633E-01 1 1 1 1 0.378689E+00 -0.183682E+00 -0.278660E+00 -0.415448E+00 0.121569E+00 0 0 0 1 0.378689E+00 -0.183682E+00 -0.278660E+00 -0.415448E+00 0.121569E+00 0 0 0 2 0.740612E+00 0.471831E+00 -0.804156E-01 -0.332762E+00 0.707789E-02 0 0 0 2 0.740612E+00 0.471831E+00 -0.804156E-01 -0.332762E+00 0.707789E-02 0 0 0 3 0.883896E+00 0.105019E+01 -0.508120E-01 -0.296260E+00 0.224264E-02 0 0 0 3 0.883896E+00 0.105019E+01 -0.508120E-01 -0.296260E+00 0.224264E-02 0 0 0 4 0.995349E+00 0.168053E+01 -0.370094E-01 -0.271956E+00 0.100356E-02 0 0 0 4 0.995349E+00 0.168053E+01 -0.370094E-01 -0.271956E+00 0.100356E-02 0 0 0 5 0.109184E+01 0.237027E+01 -0.287906E-01 -0.253455E+00 0.528545E-03 0 0 0 5 0.109184E+01 0.237027E+01 -0.287906E-01 -0.253455E+00 0.528545E-03 0 0 0 6 0.117885E+01 0.311793E+01 -0.233188E-01 -0.238527E+00 0.307825E-03 0 0 0 6 0.117885E+01 0.311793E+01 -0.233188E-01 -0.238527E+00 0.307825E-03 0 0 0 7 0.125903E+01 0.392070E+01 -0.194243E-01 -0.226070E+00 0.192347E-03 0 0 0 7 0.125903E+01 0.392070E+01 -0.194243E-01 -0.226070E+00 0.192347E-03 0 0 0 8 0.133391E+01 0.477567E+01 -0.165230E-01 -0.215434E+00 0.126711E-03 0 0 0 8 0.133391E+01 0.477567E+01 -0.165230E-01 -0.215434E+00 0.126711E-03 0 0 0 0 -0.221015E+00 0.399801E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.86973 1.90436 0.00000 LO COEFFICIENT: l,A,B,C 0 0.80854 0.00000 -1.74234 LO COEFFICIENT: l,A,B,C 1 0.90369 1.22808 0.00000 atom 2 ncomu 0 lmmax 5 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 0 TOTAL CHARGE INSIDE SPHERE 2: 4.247762 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5142 2.6059 0.0951 0.0237 0.0000 0.0000 0.0000 0.0395 0.0556 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: 0.1452 -0.4139 0.1009 -0.4395 0.0296 -0.4805 0.0096 -0.5120 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: 1.3690 0.2977 2.5050 0.7496 0.0655 0.8269 0.0141 0.8184 atpar (cpu,wall): 0.0 0.0 readvec (cpu,wall): 0.1 0.1 readvec, read only (cpu,wall): 0.1 0.1 blocked loop (cpu): 0.3 0.3 reduced (cpu): 0.0 0.0 ilm-tot loop (cpu): 0.4 0.4 ilm-1 loop (cpu): 0.1 ilm-2 loop (cpu): 0.1 ilm-3 loop (cpu): 0.1 write-clm (cpu,wall): 0.0 0.0 write-scf (cpu,wall): 0.0 0.0 write-efg (cpu,wakk): 0.0 0.0 write (cpu,wall): 0.0 0.0 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 20.000000 SUM OF EIGENVALUES: 0.666936 QTL-B VALUE .EQ. 2.39692 in Band of energy 0.89138 ATOM= 1 L= 3 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L max k indices: 6 6 6 n,iff1,iff2,iff3 259 30 30 30 FORCE-CALCULATION: F 192 FOURIER COEFFICIENTS CALCULATED LARGEST COMPONENTS: 7 7 7 =====>>> CPU TIME SUMMARY TOTAL : 3.1 ... 100. PERCENT PART FERMI : 0.1 ... 2. PERCENT PART CLM : 0.8 ... 26. PERCENT PART FOURIR : 2.2 ... 73. PERCENT =====>>> WALL TIME SUMMARY TOTAL : 3.2 ... 100. PERCENT PART FERMI : 0.1 ... 2. PERCENT PART CLM : 0.8 ... 27. PERCENT PART FOURIR : 2.3 ... 71. PERCENT