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 = CmO2 LATTICE = F LATTICE CONSTANTS ARE = 10.1244010 10.1244010 10.1244010 NUMBER OF ATOMS IN UNITCELL = 2 MODE OF CALCULATION IS = RELA TYPE OF COORDINATES IN DSPLIT= generate new recprlist KXMAX,KYMAX,KZMAX 12 12 12 238 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 238 KVEC( 1) = 0 0 0 0.0000 1 KVEC( 2) = -1 -1 -1 1.0749 8 KVEC( 3) = 0 0 -2 1.2412 6 KVEC( 4) = 0 -2 -2 1.7553 12 KVEC( 5) = -1 -1 -3 2.0583 24 KVEC( 6) = -2 -2 -2 2.1498 8 KVEC( 7) = 0 0 -4 2.4824 6 KVEC( 8) = -1 -3 -3 2.7051 24 KVEC( 9) = 0 -2 -4 2.7754 24 KVEC( 10) = -2 -2 -4 3.0403 24 KVEC( 11) = -3 -3 -3 3.2247 8 KVEC( 12) = -1 -1 -5 3.2247 24 KVEC( 13) = 0 -4 -4 3.5106 12 KVEC( 14) = -1 -3 -5 3.6715 48 KVEC( 15) = -2 -4 -4 3.7236 24 KVEC( 16) = 0 0 -6 3.7236 6 KVEC( 17) = 0 -2 -6 3.9250 24 KVEC( 18) = -3 -3 -5 4.0695 24 KVEC( 19) = -2 -2 -6 4.1166 24 KVEC( 20) = -4 -4 -4 4.2996 8 KVEC( 21) = -1 -5 -5 4.4320 24 KVEC( 22) = -1 -1 -7 4.4320 24 KVEC( 23) = 0 -4 -6 4.4752 24 KVEC( 24) = -2 -4 -6 4.6441 48 KVEC( 25) = -3 -5 -5 4.7669 24 KVEC( 26) = -1 -3 -7 4.7669 48 KVEC( 27) = 0 0 -8 4.9648 6 KVEC( 28) = -3 -3 -7 5.0798 24 KVEC( 29) = -4 -4 -6 5.1176 24 KVEC( 30) = 0 -2 -8 5.1176 24 KVEC( 31) = 0 -6 -6 5.2660 12 KVEC( 32) = -2 -2 -8 5.2660 24 KVEC( 33) = -1 -5 -7 5.3745 48 KVEC( 34) = -5 -5 -5 5.3745 8 KVEC( 35) = -2 -6 -6 5.4102 24 KVEC( 36) = 0 -4 -8 5.5508 24 KVEC( 37) = -3 -5 -7 5.6539 48 KVEC( 38) = -1 -1 -9 5.6539 24 KVEC( 39) = -2 -4 -8 5.6879 48 KVEC( 40) = -4 -6 -6 5.8217 24 KVEC( 41) = -1 -3 -9 5.9201 48 KVEC( 42) = -4 -4 -8 6.0806 24 KVEC( 43) = -1 -7 -7 6.1749 24 KVEC( 44) = -5 -5 -7 6.1749 24 KVEC( 45) = -3 -3 -9 6.1749 24 KVEC( 46) = 0 -6 -8 6.2060 24 KVEC( 47) = 0 0 -10 6.2060 6 KVEC( 48) = -2 -6 -8 6.3289 48 KVEC( 49) = 0 -2 -10 6.3289 24 KVEC( 50) = -3 -7 -7 6.4195 24 KVEC( 51) = -1 -5 -9 6.4195 48 KVEC( 52) = -6 -6 -6 6.4494 8 KVEC( 53) = -2 -2 -10 6.4494 24 KVEC( 54) = -3 -5 -9 6.6552 48 KVEC( 55) = -4 -6 -8 6.6840 48 KVEC( 56) = 0 -4 -10 6.6840 24 KVEC( 57) = -2 -4 -10 6.7983 48 KVEC( 58) = -5 -7 -7 6.8828 24 KVEC( 59) = -1 -1 -11 6.8828 24 KVEC( 60) = 0 -8 -8 7.0213 12 KVEC( 61) = -1 -7 -9 7.1031 48 KVEC( 62) = -5 -5 -9 7.1031 24 KVEC( 63) = -1 -3 -11 7.1031 48 KVEC( 64) = -2 -8 -8 7.1301 24 KVEC( 65) = -4 -4 -10 7.1301 24 KVEC( 66) = 0 -6 -10 7.2374 24 KVEC( 67) = -6 -6 -8 7.2374 24 KVEC( 68) = -3 -7 -9 7.3167 48 KVEC( 69) = -3 -3 -11 7.3167 24 KVEC( 70) = -2 -6 -10 7.3430 48 KVEC( 71) = -4 -8 -8 7.4472 24 KVEC( 72) = 0 0 -12 7.4472 6 KVEC( 73) = -1 -5 -11 7.5244 48 KVEC( 74) = -7 -7 -7 7.5244 8 KVEC( 75) = 0 -2 -12 7.5499 24 KVEC( 76) = -4 -6 -10 7.6512 48 KVEC( 77) = -2 -2 -12 7.6512 24 KVEC( 78) = -5 -7 -9 7.7264 48 KVEC( 79) = -3 -5 -11 7.7264 48 KVEC( 80) = 0 -4 -12 7.8500 24 KVEC( 81) = -1 -9 -9 7.9233 24 KVEC( 82) = 0 -8 -10 7.9475 24 KVEC( 83) = -6 -8 -8 7.9475 24 KVEC( 84) = -2 -4 -12 7.9475 48 KVEC( 85) = -2 -8 -10 8.0439 48 KVEC( 86) = -3 -9 -9 8.1154 24 KVEC( 87) = -1 -7 -11 8.1154 48 KVEC( 88) = -5 -5 -11 8.1154 24 KVEC( 89) = -1 -1 -13 8.1154 24 KVEC( 90) = -6 -6 -10 8.1391 24 KVEC( 91) = -4 -4 -12 8.2332 24 KVEC( 92) = -3 -7 -11 8.3030 48 KVEC( 93) = -7 -7 -9 8.3030 24 KVEC( 94) = -1 -3 -13 8.3030 48 KVEC( 95) = -4 -8 -10 8.3262 48 KVEC( 96) = 0 -6 -12 8.3262 24 KVEC( 97) = -2 -6 -12 8.4182 48 KVEC( 98) = -5 -9 -9 8.4866 24 KVEC( 99) = -3 -3 -13 8.4866 24 KVEC( 100) = -8 -8 -8 8.5993 8 KVEC( 101) = -5 -7 -11 8.6662 48 KVEC( 102) = -1 -5 -13 8.6662 48 KVEC( 103) = -4 -6 -12 8.6884 48 KVEC( 104) = 0 0 -14 8.6884 6 KVEC( 105) = 0 -10 -10 8.7766 12 KVEC( 106) = -6 -8 -10 8.7766 48 KVEC( 107) = 0 -2 -14 8.7766 24 KVEC( 108) = -1 -9 -11 8.8422 48 KVEC( 109) = -3 -5 -13 8.8422 48 KVEC( 110) = -2 -10 -10 8.8639 24 KVEC( 111) = -2 -2 -14 8.8639 24 KVEC( 112) = 0 -8 -12 8.9504 24 KVEC( 113) = -3 -9 -11 9.0147 48 KVEC( 114) = -7 -9 -9 9.0147 24 KVEC( 115) = -2 -8 -12 9.0360 48 KVEC( 116) = 0 -4 -14 9.0360 24 KVEC( 117) = -4 -10 -10 9.1209 24 KVEC( 118) = -6 -6 -12 9.1209 24 KVEC( 119) = -2 -4 -14 9.1209 48 KVEC( 120) = -1 -7 -13 9.1840 48 KVEC( 121) = -7 -7 -11 9.1840 24 KVEC( 122) = -5 -5 -13 9.1840 24 KVEC( 123) = -4 -8 -12 9.2883 48 KVEC( 124) = -5 -9 -11 9.3503 48 KVEC( 125) = -3 -7 -13 9.3503 48 KVEC( 126) = -1 -1 -15 9.3503 24 KVEC( 127) = -8 -8 -10 9.3708 24 KVEC( 128) = -4 -4 -14 9.3708 24 KVEC( 129) = 0 -6 -14 9.4527 24 KVEC( 130) = -1 -3 -15 9.5136 48 KVEC( 131) = -6 -10 -10 9.5338 24 KVEC( 132) = -2 -6 -14 9.5338 48 KVEC( 133) = -1 -11 -11 9.6742 24 KVEC( 134) = -5 -7 -13 9.6742 48 KVEC( 135) = -9 -9 -9 9.6742 8 KVEC( 136) = -3 -3 -15 9.6742 24 KVEC( 137) = 0 -10 -12 9.6941 24 KVEC( 138) = -6 -8 -12 9.6941 48 KVEC( 139) = -2 -10 -12 9.7732 48 KVEC( 140) = -4 -6 -14 9.7732 48 KVEC( 141) = -3 -11 -11 9.8321 24 KVEC( 142) = -1 -9 -13 9.8321 48 KVEC( 143) = -7 -9 -11 9.8321 48 KVEC( 144) = -1 -5 -15 9.8321 48 KVEC( 145) = 0 0 -16 9.9296 6 KVEC( 146) = -3 -9 -13 9.9876 48 KVEC( 147) = -3 -5 -15 9.9876 48 KVEC( 148) = -4 -10 -12 10.0068 48 KVEC( 149) = 0 -8 -14 10.0068 24 KVEC( 150) = 0 -2 -16 10.0068 24 KVEC( 151) = -2 -8 -14 10.0835 48 KVEC( 152) = -8 -10 -10 10.0835 24 KVEC( 153) = -2 -2 -16 10.0835 24 KVEC( 154) = -5 -11 -11 10.1407 24 KVEC( 155) = -7 -7 -13 10.1407 24 KVEC( 156) = -6 -6 -14 10.1596 24 KVEC( 157) = -8 -8 -12 10.2352 24 KVEC( 158) = 0 -4 -16 10.2352 24 KVEC( 159) = -5 -9 -13 10.2915 48 KVEC( 160) = -1 -7 -15 10.2915 48 KVEC( 161) = -5 -5 -15 10.2915 24 KVEC( 162) = -4 -8 -14 10.3102 48 KVEC( 163) = -2 -4 -16 10.3102 48 KVEC( 164) = -6 -10 -12 10.3846 48 KVEC( 165) = -3 -7 -15 10.4401 48 KVEC( 166) = -9 -9 -11 10.4401 24 KVEC( 167) = 0 -12 -12 10.5319 12 KVEC( 168) = -4 -4 -16 10.5319 24 KVEC( 169) = -1 -11 -13 10.5866 48 KVEC( 170) = -7 -11 -11 10.5866 24 KVEC( 171) = -1 -1 -17 10.5866 24 KVEC( 172) = -2 -12 -12 10.6048 24 KVEC( 173) = 0 -6 -16 10.6048 24 KVEC( 174) = 0 -10 -14 10.6772 24 KVEC( 175) = -6 -8 -14 10.6772 48 KVEC( 176) = -2 -6 -16 10.6772 48 KVEC( 177) = -3 -11 -13 10.7311 48 KVEC( 178) = -7 -9 -13 10.7311 48 KVEC( 179) = -5 -7 -15 10.7311 48 KVEC( 180) = -1 -3 -17 10.7311 48 KVEC( 181) = -2 -10 -14 10.7491 48 KVEC( 182) = -10 -10 -10 10.7491 8 KVEC( 183) = -4 -12 -12 10.8205 24 KVEC( 184) = -1 -9 -15 10.8738 48 KVEC( 185) = -3 -3 -17 10.8738 24 KVEC( 186) = -8 -10 -12 10.8915 48 KVEC( 187) = -4 -6 -16 10.8915 48 KVEC( 188) = -4 -10 -14 10.9620 48 KVEC( 189) = -5 -11 -13 11.0145 48 KVEC( 190) = -3 -9 -15 11.0145 48 KVEC( 191) = -1 -5 -17 11.0145 48 KVEC( 192) = 0 -8 -16 11.1016 24 KVEC( 193) = -7 -7 -15 11.1535 24 KVEC( 194) = -9 -11 -11 11.1535 24 KVEC( 195) = -3 -5 -17 11.1535 48 KVEC( 196) = -6 -12 -12 11.1708 24 KVEC( 197) = -2 -8 -16 11.1708 48 KVEC( 198) = -8 -8 -14 11.1708 24 KVEC( 199) = 0 0 -18 11.1708 6 KVEC( 200) = -6 -6 -16 11.2395 24 KVEC( 201) = 0 -2 -18 11.2395 24 KVEC( 202) = -5 -9 -15 11.2908 48 KVEC( 203) = -9 -9 -13 11.2908 24 KVEC( 204) = -6 -10 -14 11.3078 48 KVEC( 205) = -2 -2 -18 11.3078 24 KVEC( 206) = -4 -8 -16 11.3758 48 KVEC( 207) = -7 -11 -13 11.4264 48 KVEC( 208) = -1 -7 -17 11.4264 48 KVEC( 209) = -5 -5 -17 11.4264 24 KVEC( 210) = 13 -1 -13 11.4264 24 KVEC( 211) = 0 -4 -18 11.4433 24 KVEC( 212) = 12 0 -14 11.4433 24 KVEC( 213) = -10 -10 -12 11.5104 24 KVEC( 214) = -2 -4 -18 11.5104 48 KVEC( 215) = 12 -2 -14 11.5104 48 KVEC( 216) = -3 -7 -17 11.5605 48 KVEC( 217) = 11 -1 -15 11.5605 48 KVEC( 218) = 13 -3 -13 11.5605 24 KVEC( 219) = -8 -12 -12 11.6435 24 KVEC( 220) = -7 -9 -15 11.6930 48 KVEC( 221) = 11 -3 -15 11.6930 48 KVEC( 222) = -6 -8 -16 11.7094 48 KVEC( 223) = -4 -4 -18 11.7094 24 KVEC( 224) = 12 -4 -14 11.7094 48 KVEC( 225) = 10 0 -16 11.7094 24 KVEC( 226) = -8 -10 -14 11.7750 48 KVEC( 227) = 0 -6 -18 11.7750 24 KVEC( 228) = 10 -2 -16 11.7750 48 KVEC( 229) = -5 -7 -17 11.8240 48 KVEC( 230) = -11 -11 -11 11.8240 8 KVEC( 231) = -1 -1 -19 11.8240 24 KVEC( 232) = 13 -5 -13 11.8240 24 KVEC( 233) = -2 -6 -18 11.8403 48 KVEC( 234) = -9 -11 -13 11.9536 48 KVEC( 235) = -1 -3 -19 11.9536 48 KVEC( 236) = 11 -5 -15 11.9536 48 KVEC( 237) = 9 -1 -17 11.9536 48 KVEC( 238) = 10 -4 -16 11.9697 48 SIZE INCLUDING STAR MEMBERS = 7631 time in recpr: 5.000000000000000E-002 BZ-integration with TETRA-program. icor=: 1 Equal occupancy of degenerate states, tol=: 0.1E-05 call eord... call dos... FERMI ENERGY AT 0.681920512772732 SUM RULE OF TETRAHEDRON INTEGRATION CHECKED call eweigh... number of occupied bands: 30 highest energy: 0.681391657446957 insulator ! EF-inconsistency corrected Bandranges (emin - emax) and occupancy: band 1 -2.9243042278 -2.9197176379 0.100000D+01 band 2 -2.9243042278 -2.9197176379 0.100000D+01 band 3 -1.4117363206 -1.3930920632 0.100000D+01 band 4 -1.4117363206 -1.3930920632 0.100000D+01 band 5 -0.7790830521 -0.6824282017 0.100000D+01 band 6 -0.7790830521 -0.6824282017 0.100000D+01 band 7 -0.6867746253 -0.5560764433 0.100000D+01 band 8 -0.6867746253 -0.5560764433 0.100000D+01 band 9 -0.5640539215 -0.4642964272 0.100000D+01 band 10 -0.5640539215 -0.4642964272 0.100000D+01 band 11 -0.5170066970 -0.3296503038 0.100000D+01 band 12 -0.5170066970 -0.3296503038 0.100000D+01 band 13 0.2417150599 0.3569691858 0.100000D+01 band 14 0.2417150599 0.3569691858 0.100000D+01 band 15 0.2906005600 0.4147680621 0.100000D+01 band 16 0.2906005600 0.4147680621 0.100000D+01 band 17 0.2968561855 0.4764826814 0.100000D+01 band 18 0.2968561855 0.4764826814 0.100000D+01 band 19 0.3950919682 0.4990235734 0.100000D+01 band 20 0.3950919682 0.4990235734 0.100000D+01 band 21 0.4642179363 0.5263785175 0.100000D+01 band 22 0.4642179363 0.5263785175 0.100000D+01 band 23 0.4897615859 0.5559757631 0.100000D+01 band 24 0.4897615859 0.5559757631 0.100000D+01 band 25 0.6170590519 0.6500985116 0.100000D+01 band 26 0.6170590519 0.6500985116 0.100000D+01 band 27 0.6468678393 0.6813916561 0.100000D+01 band 28 0.6468678393 0.6813916561 0.100000D+01 band 29 0.6632272939 0.6813916574 0.100000D+01 band 30 0.6632272939 0.6813916574 0.100000D+01 band 31 0.7167183392 0.7599445645 0.000000D+00 band 32 0.7167183392 0.7599445645 0.000000D+00 band 33 0.7377257831 0.7863658640 0.000000D+00 band 34 0.7377257831 0.7863658640 0.000000D+00 band 35 0.7486793991 0.7863658644 0.000000D+00 band 36 0.7486793991 0.7863658644 0.000000D+00 band 37 0.7780263707 0.8225156477 0.000000D+00 band 38 0.7780263707 0.8225156477 0.000000D+00 band 39 1.0062502524 1.1283147831 0.000000D+00 band 40 1.0062502524 1.1283147831 0.000000D+00 band 41 1.0819139476 1.2277270730 0.000000D+00 band 42 1.0819139476 1.2277270730 0.000000D+00 band 43 1.0819139477 1.3419192974 0.000000D+00 band 44 1.0819139477 1.3419192974 0.000000D+00 band 45 1.3177850819 1.5723842219 0.000000D+00 band 46 1.3177850819 1.5723842219 0.000000D+00 band 47 1.4546957120 1.5723842224 0.000000D+00 band 48 1.4546957120 1.5723842224 0.000000D+00 band 49 1.4898543621 1.7210736040 0.000000D+00 band 50 1.4898543621 1.7210736040 0.000000D+00 band 51 1.5586960496 1.7819112212 0.000000D+00 band 52 1.5586960496 1.7819112212 0.000000D+00 band 53 1.7741166025 2.0318169377 0.000000D+00 band 54 1.7741166025 2.0318169377 0.000000D+00 band 55 1.8142917499 2.1399841499 0.000000D+00 band 56 1.8142917499 2.1399841499 0.000000D+00 band 57 1.9266962744 2.3631784497 0.000000D+00 band 58 1.9266962744 2.3631784497 0.000000D+00 band 59 1.9820864996 2.4654039146 0.000000D+00 band 60 1.9820864996 2.4654039146 0.000000D+00 band 61 2.2306162228 2.4970726812 0.000000D+00 band 62 2.2306162228 2.4970726812 0.000000D+00 band 63 2.3403801680 2.4852848011 0.000000D+00 band 64 2.3403801680 2.4852848011 0.000000D+00 band 65 2.3911719265 2.4872023982 0.000000D+00 band 66 2.3911719265 2.4872023982 0.000000D+00 eseper below EF 0.500000000000000 eseper minimum gap 5.000000000000000E-002 Energy to separate semicore and valence states: 0.191715059909593 :NOE : NUMBER OF ELECTRONS = 30.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.68139 wmist 60.0000000000319 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 Cm 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 Cm ENERGY PARAMETERS ARE 0.50 -0.66 0.50 0.65 0.50 0.50 0.50 ENERGY PARAMETERS ARE 0.50 0.50 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.609810E+00 0.415695E+00 0.609287E-02 -0.303159E+00 0.332637E-01 6 6 6 0 0.609810E+00 0.415695E+00 0.609287E-02 -0.303159E+00 0.332637E-01 6 6 6 1 0.238886E+00 -0.377269E+00 -0.246149E+00 -0.395805E+00 0.796832E-01 4 4 4 1 0.238886E+00 -0.377269E+00 -0.246149E+00 -0.395805E+00 0.796832E-01 4 4 4 2 -0.529668E+00 0.251200E-01 0.117861E+00 0.348257E+00 0.169937E-01 3 3 3 2 -0.529668E+00 0.251200E-01 0.117861E+00 0.348257E+00 0.169937E-01 3 3 3 3 -0.158615E+00 0.177216E+00 0.528183E+00 0.591787E+00 0.451796E+00 1 1 1 3 -0.158615E+00 0.177216E+00 0.528183E+00 0.591787E+00 0.451796E+00 1 1 1 4 0.838337E+00 0.111023E+01 -0.529318E-01 -0.293643E+00 0.317736E-02 0 0 0 4 0.838337E+00 0.111023E+01 -0.529318E-01 -0.293643E+00 0.317736E-02 0 0 0 5 0.961668E+00 0.179667E+01 -0.347112E-01 -0.259719E+00 0.101869E-02 0 0 0 5 0.961668E+00 0.179667E+01 -0.347112E-01 -0.259719E+00 0.101869E-02 0 0 0 6 0.105631E+01 0.249386E+01 -0.264863E-01 -0.239935E+00 0.502740E-03 0 0 0 6 0.105631E+01 0.249386E+01 -0.264863E-01 -0.239935E+00 0.502740E-03 0 0 0 7 0.113840E+01 0.322471E+01 -0.213936E-01 -0.225205E+00 0.288569E-03 0 0 0 7 0.113840E+01 0.322471E+01 -0.213936E-01 -0.225205E+00 0.288569E-03 0 0 0 8 0.121267E+01 0.399353E+01 -0.178665E-01 -0.213352E+00 0.180707E-03 0 0 0 8 0.121267E+01 0.399353E+01 -0.178665E-01 -0.213352E+00 0.180707E-03 0 0 0 0 -0.155612E+00 0.242547E+00 0 5 0 LO COEFFICIENT: l,A,B,C 0 0.05470 -5.47475 0.00000 LO COEFFICIENT: l,A,B,C 0 0.22995 0.00000 0.90112 1 -0.712303E-01 -0.736372E+00 0 5 0 1 0.195894E+00 -0.346707E+00 0** 0 LO COEFFICIENT: l,A,B,C 1 0.96446 0.93601 0.00000 LO COEFFICIENT: l,A,B,C 1 0.23243 0.00000 0.77951 LO COEFFICIENT: l,A,B,C 1 3.29101 0.00000 -4.01329 LO COEFFICIENT: l,A,B,C 2 0.86284 3.87761 0.00000 LO COEFFICIENT: l,A,B,C 3 0.98023 0.29437 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: 14.345154 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0236 5.3686 0.4374 6.5018 0.0000 0.0000 0.0000 0.0862 0.3512 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: 1.9580 -2.9032 5.0701 -0.8460 0.0333 -0.5714 0.0147 -0.5474 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: 0.0656 0.3721 0.2985 0.4601 0.4042 0.4088 6.4871 0.6149 :POS002: AT.NR. 2 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 2 NOT EQUIV ATOM O 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: 0.250 0.250 0.250 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 EQUIV ATOM 2 POSITION: 0.750 0.750 0.750 -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 O ENERGY PARAMETERS ARE -0.66 0.50 0.50 0.50 0.50 0.50 0.50 ENERGY PARAMETERS ARE 0.50 0.50 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.234676E+00 0.288223E+00 0.411286E+00 0.508830E+00 0.201216E+00 1 1 1 0 -0.234676E+00 0.288223E+00 0.411286E+00 0.508830E+00 0.201216E+00 1 1 1 1 0.255914E+00 -0.301560E+00 -0.411238E+00 -0.445286E+00 0.224779E+00 0 0 0 1 0.255914E+00 -0.301560E+00 -0.411238E+00 -0.445286E+00 0.224779E+00 0 0 0 2 0.826592E+00 0.604353E+00 -0.770677E-01 -0.344223E+00 0.539221E-02 0 0 0 2 0.826592E+00 0.604353E+00 -0.770677E-01 -0.344223E+00 0.539221E-02 0 0 0 3 0.982970E+00 0.128538E+01 -0.485394E-01 -0.305545E+00 0.167709E-02 0 0 0 3 0.982970E+00 0.128538E+01 -0.485394E-01 -0.305545E+00 0.167709E-02 0 0 0 4 0.110437E+01 0.202606E+01 -0.354536E-01 -0.280499E+00 0.753522E-03 0 0 0 4 0.110437E+01 0.202606E+01 -0.354536E-01 -0.280499E+00 0.753522E-03 0 0 0 5 0.120980E+01 0.283712E+01 -0.276425E-01 -0.261499E+00 0.398673E-03 0 0 0 5 0.120980E+01 0.283712E+01 -0.276425E-01 -0.261499E+00 0.398673E-03 0 0 0 6 0.130511E+01 0.371690E+01 -0.224245E-01 -0.246167E+00 0.233006E-03 0 0 0 6 0.130511E+01 0.371690E+01 -0.224245E-01 -0.246167E+00 0.233006E-03 0 0 0 7 0.139308E+01 0.466197E+01 -0.187005E-01 -0.233364E+00 0.145978E-03 0 0 0 7 0.139308E+01 0.466197E+01 -0.187005E-01 -0.233364E+00 0.145978E-03 0 0 0 8 0.147534E+01 0.566887E+01 -0.159205E-01 -0.222424E+00 0.963560E-04 0 0 0 8 0.147534E+01 0.566887E+01 -0.159205E-01 -0.222424E+00 0.963560E-04 0 0 0 0 0.268668E+00 0.651635E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.96877 0.55277 0.00000 LO COEFFICIENT: l,A,B,C 0 0.55696 0.00000 0.48649 LO COEFFICIENT: l,A,B,C 1 0.95913 0.59687 0.00000 atom 2 ncomu 0 lmmax 6 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 0 TOTAL CHARGE INSIDE SPHERE 2: 6.325797 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8494 4.3963 0.0555 0.0171 0.0000 0.0000 0.0000 0.0192 0.0363 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: 1.8284 -0.6118 0.1080 -0.6375 0.0223 -0.7860 0.0075 -0.8718 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: 0.0211 0.4669 4.2883 0.4451 0.0333 0.5143 0.0096 0.5407 atpar (cpu,wall): 0.0 0.0 readvec (cpu,wall): 0.2 0.3 readvec, read only (cpu,wall): 0.2 0.2 blocked loop (cpu): 0.7 0.7 reduced (cpu): 0.0 0.0 ilm-tot loop (cpu): 0.7 0.7 ilm-1 loop (cpu): 0.1 ilm-2 loop (cpu): 0.2 ilm-3 loop (cpu): 0.3 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 = 30.000000 SUM OF EIGENVALUES: -4.143759 max k indices: 6 6 6 n,iff1,iff2,iff3 339 30 30 30 FORCE-CALCULATION: F 238 FOURIER COEFFICIENTS CALCULATED LARGEST COMPONENTS: 7 7 7 =====>>> CPU TIME SUMMARY TOTAL : 5.0 ... 100. PERCENT PART FERMI : 0.1 ... 1. PERCENT PART CLM : 1.7 ... 34. PERCENT PART FOURIR : 3.2 ... 65. PERCENT =====>>> WALL TIME SUMMARY TOTAL : 5.1 ... 100. PERCENT PART FERMI : 0.1 ... 1. PERCENT PART CLM : 1.8 ... 35. PERCENT PART FOURIR : 3.3 ... 63. PERCENT