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 = UC-PM LATTICE = F LATTICE CONSTANTS ARE = 9.3730450 9.3730450 9.3730450 NUMBER OF ATOMS IN UNITCELL = 2 MODE OF CALCULATION IS = RELA TYPE OF COORDINATES IN DSPLIT= generate new recprlist KXMAX,KYMAX,KZMAX 13 13 13 292 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 292 KVEC( 1) = 0 0 0 0.0000 1 KVEC( 2) = -1 -1 -1 1.1611 8 KVEC( 3) = 0 0 -2 1.3407 6 KVEC( 4) = 0 -2 -2 1.8960 12 KVEC( 5) = -1 -1 -3 2.2233 24 KVEC( 6) = -2 -2 -2 2.3221 8 KVEC( 7) = 0 0 -4 2.6814 6 KVEC( 8) = -1 -3 -3 2.9220 24 KVEC( 9) = 0 -2 -4 2.9979 24 KVEC( 10) = -2 -2 -4 3.2840 24 KVEC( 11) = -3 -3 -3 3.4832 8 KVEC( 12) = -1 -1 -5 3.4832 24 KVEC( 13) = 0 -4 -4 3.7921 12 KVEC( 14) = -1 -3 -5 3.9658 48 KVEC( 15) = -2 -4 -4 4.0221 24 KVEC( 16) = 0 0 -6 4.0221 6 KVEC( 17) = 0 -2 -6 4.2396 24 KVEC( 18) = -3 -3 -5 4.3958 24 KVEC( 19) = -2 -2 -6 4.4466 24 KVEC( 20) = -4 -4 -4 4.6443 8 KVEC( 21) = -1 -5 -5 4.7872 24 KVEC( 22) = -1 -1 -7 4.7872 24 KVEC( 23) = 0 -4 -6 4.8339 24 KVEC( 24) = -2 -4 -6 5.0164 48 KVEC( 25) = -3 -5 -5 5.1490 24 KVEC( 26) = -1 -3 -7 5.1490 48 KVEC( 27) = 0 0 -8 5.3628 6 KVEC( 28) = -3 -3 -7 5.4870 24 KVEC( 29) = -4 -4 -6 5.5278 24 KVEC( 30) = 0 -2 -8 5.5278 24 KVEC( 31) = 0 -6 -6 5.6881 12 KVEC( 32) = -2 -2 -8 5.6881 24 KVEC( 33) = -1 -5 -7 5.8054 48 KVEC( 34) = -5 -5 -5 5.8054 8 KVEC( 35) = -2 -6 -6 5.8439 24 KVEC( 36) = 0 -4 -8 5.9958 24 KVEC( 37) = -3 -5 -7 6.1071 48 KVEC( 38) = -1 -1 -9 6.1071 24 KVEC( 39) = -2 -4 -8 6.1438 48 KVEC( 40) = -4 -6 -6 6.2884 24 KVEC( 41) = -1 -3 -9 6.3947 48 KVEC( 42) = -4 -4 -8 6.5680 24 KVEC( 43) = -1 -7 -7 6.6699 24 KVEC( 44) = -5 -5 -7 6.6699 24 KVEC( 45) = -3 -3 -9 6.6699 24 KVEC( 46) = 0 -6 -8 6.7035 24 KVEC( 47) = 0 0 -10 6.7035 6 KVEC( 48) = -2 -6 -8 6.8362 48 KVEC( 49) = 0 -2 -10 6.8362 24 KVEC( 50) = -3 -7 -7 6.9341 24 KVEC( 51) = -1 -5 -9 6.9341 48 KVEC( 52) = -6 -6 -6 6.9664 8 KVEC( 53) = -2 -2 -10 6.9664 24 KVEC( 54) = -3 -5 -9 7.1887 48 KVEC( 55) = -4 -6 -8 7.2198 48 KVEC( 56) = 0 -4 -10 7.2198 24 KVEC( 57) = -2 -4 -10 7.3433 48 KVEC( 58) = -5 -7 -7 7.4345 24 KVEC( 59) = -1 -1 -11 7.4345 24 KVEC( 60) = 0 -8 -8 7.5841 12 KVEC( 61) = -1 -7 -9 7.6725 48 KVEC( 62) = -5 -5 -9 7.6725 24 KVEC( 63) = -1 -3 -11 7.6725 48 KVEC( 64) = -2 -8 -8 7.7017 24 KVEC( 65) = -4 -4 -10 7.7017 24 KVEC( 66) = 0 -6 -10 7.8175 24 KVEC( 67) = -6 -6 -8 7.8175 24 KVEC( 68) = -3 -7 -9 7.9033 48 KVEC( 69) = -3 -3 -11 7.9033 24 KVEC( 70) = -2 -6 -10 7.9316 48 KVEC( 71) = -4 -8 -8 8.0442 24 KVEC( 72) = 0 0 -12 8.0442 6 KVEC( 73) = -1 -5 -11 8.1275 48 KVEC( 74) = -7 -7 -7 8.1275 8 KVEC( 75) = 0 -2 -12 8.1551 24 KVEC( 76) = -4 -6 -10 8.2646 48 KVEC( 77) = -2 -2 -12 8.2646 24 KVEC( 78) = -5 -7 -9 8.3457 48 KVEC( 79) = -3 -5 -11 8.3457 48 KVEC( 80) = 0 -4 -12 8.4793 24 KVEC( 81) = -1 -9 -9 8.5584 24 KVEC( 82) = 0 -8 -10 8.5846 24 KVEC( 83) = -6 -8 -8 8.5846 24 KVEC( 84) = -2 -4 -12 8.5846 48 KVEC( 85) = -2 -8 -10 8.6887 48 KVEC( 86) = -3 -9 -9 8.7659 24 KVEC( 87) = -1 -7 -11 8.7659 48 KVEC( 88) = -5 -5 -11 8.7659 24 KVEC( 89) = -1 -1 -13 8.7659 24 KVEC( 90) = -6 -6 -10 8.7915 24 KVEC( 91) = -4 -4 -12 8.8931 24 KVEC( 92) = -3 -7 -11 8.9686 48 KVEC( 93) = -7 -7 -9 8.9686 24 KVEC( 94) = -1 -3 -13 8.9686 48 KVEC( 95) = -4 -8 -10 8.9936 48 KVEC( 96) = 0 -6 -12 8.9936 24 KVEC( 97) = -2 -6 -12 9.0930 48 KVEC( 98) = -5 -9 -9 9.1668 24 KVEC( 99) = -3 -3 -13 9.1668 24 KVEC( 100) = -8 -8 -8 9.2886 8 KVEC( 101) = -5 -7 -11 9.3609 48 KVEC( 102) = -1 -5 -13 9.3609 48 KVEC( 103) = -4 -6 -12 9.3848 48 KVEC( 104) = 0 0 -14 9.3848 6 KVEC( 105) = 0 -10 -10 9.4801 12 KVEC( 106) = -6 -8 -10 9.4801 48 KVEC( 107) = 0 -2 -14 9.4801 24 KVEC( 108) = -1 -9 -11 9.5510 48 KVEC( 109) = -3 -5 -13 9.5510 48 KVEC( 110) = -2 -10 -10 9.5745 24 KVEC( 111) = -2 -2 -14 9.5745 24 KVEC( 112) = 0 -8 -12 9.6679 24 KVEC( 113) = -3 -9 -11 9.7373 48 KVEC( 114) = -7 -9 -9 9.7373 24 KVEC( 115) = -2 -8 -12 9.7604 48 KVEC( 116) = 0 -4 -14 9.7604 24 KVEC( 117) = -4 -10 -10 9.8520 24 KVEC( 118) = -6 -6 -12 9.8520 24 KVEC( 119) = -2 -4 -14 9.8520 48 KVEC( 120) = -1 -7 -13 9.9202 48 KVEC( 121) = -7 -7 -11 9.9202 24 KVEC( 122) = -5 -5 -13 9.9202 24 KVEC( 123) = -4 -8 -12 10.0328 48 KVEC( 124) = -5 -9 -11 10.0998 48 KVEC( 125) = -3 -7 -13 10.0998 48 KVEC( 126) = -1 -1 -15 10.0998 24 KVEC( 127) = -8 -8 -10 10.1220 24 KVEC( 128) = -4 -4 -14 10.1220 24 KVEC( 129) = 0 -6 -14 10.2104 24 KVEC( 130) = -1 -3 -15 10.2762 48 KVEC( 131) = -6 -10 -10 10.2981 24 KVEC( 132) = -2 -6 -14 10.2981 48 KVEC( 133) = -1 -11 -11 10.4497 24 KVEC( 134) = -5 -7 -13 10.4497 48 KVEC( 135) = -9 -9 -9 10.4497 8 KVEC( 136) = -3 -3 -15 10.4497 24 KVEC( 137) = 0 -10 -12 10.4711 24 KVEC( 138) = -6 -8 -12 10.4711 48 KVEC( 139) = -2 -10 -12 10.5566 48 KVEC( 140) = -4 -6 -14 10.5566 48 KVEC( 141) = -3 -11 -11 10.6203 24 KVEC( 142) = -1 -9 -13 10.6203 48 KVEC( 143) = -7 -9 -11 10.6203 48 KVEC( 144) = -1 -5 -15 10.6203 48 KVEC( 145) = 0 0 -16 10.7255 6 KVEC( 146) = -3 -9 -13 10.7882 48 KVEC( 147) = -3 -5 -15 10.7882 48 KVEC( 148) = -4 -10 -12 10.8090 48 KVEC( 149) = 0 -8 -14 10.8090 24 KVEC( 150) = 0 -2 -16 10.8090 24 KVEC( 151) = -2 -8 -14 10.8918 48 KVEC( 152) = -8 -10 -10 10.8918 24 KVEC( 153) = -2 -2 -16 10.8918 24 KVEC( 154) = -5 -11 -11 10.9535 24 KVEC( 155) = -7 -7 -13 10.9535 24 KVEC( 156) = -6 -6 -14 10.9740 24 KVEC( 157) = -8 -8 -12 11.0556 24 KVEC( 158) = 0 -4 -16 11.0556 24 KVEC( 159) = -5 -9 -13 11.1164 48 KVEC( 160) = -1 -7 -15 11.1164 48 KVEC( 161) = -5 -5 -15 11.1164 24 KVEC( 162) = -4 -8 -14 11.1366 48 KVEC( 163) = -2 -4 -16 11.1366 48 KVEC( 164) = -6 -10 -12 11.2170 48 KVEC( 165) = -3 -7 -15 11.2770 48 KVEC( 166) = -9 -9 -11 11.2770 24 KVEC( 167) = 0 -12 -12 11.3762 12 KVEC( 168) = -4 -4 -16 11.3762 24 KVEC( 169) = -1 -11 -13 11.4352 48 KVEC( 170) = -7 -11 -11 11.4352 24 KVEC( 171) = -1 -1 -17 11.4352 24 KVEC( 172) = -2 -12 -12 11.4549 24 KVEC( 173) = 0 -6 -16 11.4549 24 KVEC( 174) = 0 -10 -14 11.5331 24 KVEC( 175) = -6 -8 -14 11.5331 48 KVEC( 176) = -2 -6 -16 11.5331 48 KVEC( 177) = -3 -11 -13 11.5914 48 KVEC( 178) = -7 -9 -13 11.5914 48 KVEC( 179) = -5 -7 -15 11.5914 48 KVEC( 180) = -1 -3 -17 11.5914 48 KVEC( 181) = -2 -10 -14 11.6107 48 KVEC( 182) = -10 -10 -10 11.6107 8 KVEC( 183) = -4 -12 -12 11.6879 24 KVEC( 184) = -1 -9 -15 11.7454 48 KVEC( 185) = -3 -3 -17 11.7454 24 KVEC( 186) = -8 -10 -12 11.7645 48 KVEC( 187) = -4 -6 -16 11.7645 48 KVEC( 188) = -4 -10 -14 11.8407 48 KVEC( 189) = -5 -11 -13 11.8975 48 KVEC( 190) = -3 -9 -15 11.8975 48 KVEC( 191) = -1 -5 -17 11.8975 48 KVEC( 192) = 0 -8 -16 11.9915 24 KVEC( 193) = -7 -7 -15 12.0476 24 KVEC( 194) = -9 -11 -11 12.0476 24 KVEC( 195) = -3 -5 -17 12.0476 48 KVEC( 196) = -6 -12 -12 12.0662 24 KVEC( 197) = -2 -8 -16 12.0662 48 KVEC( 198) = -8 -8 -14 12.0662 24 KVEC( 199) = 0 0 -18 12.0662 6 KVEC( 200) = -6 -6 -16 12.1405 24 KVEC( 201) = 0 -2 -18 12.1405 24 KVEC( 202) = -5 -9 -15 12.1959 48 KVEC( 203) = -9 -9 -13 12.1959 24 KVEC( 204) = -6 -10 -14 12.2143 48 KVEC( 205) = -2 -2 -18 12.2143 24 KVEC( 206) = -4 -8 -16 12.2876 48 KVEC( 207) = -1 -13 -13 12.3424 24 KVEC( 208) = -7 -11 -13 12.3424 48 KVEC( 209) = -1 -7 -17 12.3424 48 KVEC( 210) = -5 -5 -17 12.3424 24 KVEC( 211) = 0 -12 -14 12.3606 24 KVEC( 212) = 0 -4 -18 12.3606 24 KVEC( 213) = -2 -12 -14 12.4331 48 KVEC( 214) = -10 -10 -12 12.4331 24 KVEC( 215) = -2 -4 -18 12.4331 48 KVEC( 216) = -3 -13 -13 12.4872 24 KVEC( 217) = -1 -11 -15 12.4872 48 KVEC( 218) = -3 -7 -17 12.4872 48 KVEC( 219) = -8 -12 -12 12.5768 24 KVEC( 220) = -3 -11 -15 12.6303 48 KVEC( 221) = -7 -9 -15 12.6303 48 KVEC( 222) = -4 -12 -14 12.6481 48 KVEC( 223) = 0 -10 -16 12.6481 24 KVEC( 224) = -6 -8 -16 12.6481 48 KVEC( 225) = -4 -4 -18 12.6481 24 KVEC( 226) = -2 -10 -16 12.7189 48 KVEC( 227) = -8 -10 -14 12.7189 48 KVEC( 228) = 0 -6 -18 12.7189 24 KVEC( 229) = -5 -13 -13 12.7718 24 KVEC( 230) = -5 -7 -17 12.7718 48 KVEC( 231) = -11 -11 -11 12.7718 8 KVEC( 232) = -1 -1 -19 12.7718 24 KVEC( 233) = -2 -6 -18 12.7894 48 KVEC( 234) = -5 -11 -15 12.9118 48 KVEC( 235) = -1 -9 -17 12.9118 48 KVEC( 236) = -9 -11 -13 12.9118 48 KVEC( 237) = -1 -3 -19 12.9118 48 KVEC( 238) = -4 -10 -16 12.9292 48 KVEC( 239) = -6 -12 -14 12.9985 48 KVEC( 240) = -4 -6 -18 12.9985 48 KVEC( 241) = -3 -9 -17 13.0502 48 KVEC( 242) = -3 -3 -19 13.0502 24 KVEC( 243) = -8 -8 -16 13.1360 24 KVEC( 244) = -7 -13 -13 13.1873 24 KVEC( 245) = -9 -9 -15 13.1873 24 KVEC( 246) = -7 -7 -17 13.1873 24 KVEC( 247) = -1 -5 -19 13.1873 48 KVEC( 248) = 0 -8 -18 13.2043 24 KVEC( 249) = -10 -12 -12 13.2043 24 KVEC( 250) = -6 -10 -16 13.2722 48 KVEC( 251) = -2 -8 -18 13.2722 48 KVEC( 252) = 14 0 -14 13.2722 12 KVEC( 253) = -7 -11 -15 13.3229 48 KVEC( 254) = -5 -9 -17 13.3229 48 KVEC( 255) = -3 -5 -19 13.3229 48 KVEC( 256) = 13 -1 -15 13.3229 48 KVEC( 257) = -10 -10 -14 13.3397 24 KVEC( 258) = -6 -6 -18 13.3397 24 KVEC( 259) = 14 -2 -14 13.3397 24 KVEC( 260) = 0 0 -20 13.4069 6 KVEC( 261) = 12 0 -16 13.4069 24 KVEC( 262) = 13 -3 -15 13.4571 48 KVEC( 263) = -8 -12 -14 13.4738 48 KVEC( 264) = -4 -8 -18 13.4738 48 KVEC( 265) = 0 -2 -20 13.4738 24 KVEC( 266) = 12 -2 -16 13.4738 48 KVEC( 267) = -2 -2 -20 13.5403 24 KVEC( 268) = 14 -4 -14 13.5403 24 KVEC( 269) = -1 -7 -19 13.5900 48 KVEC( 270) = -11 -11 -13 13.5900 24 KVEC( 271) = -5 -5 -19 13.5900 24 KVEC( 272) = 11 -1 -17 13.5900 48 KVEC( 273) = 0 -4 -20 13.6724 24 KVEC( 274) = 12 -4 -16 13.6724 48 KVEC( 275) = -7 -9 -17 13.7216 48 KVEC( 276) = -9 -13 -13 13.7216 24 KVEC( 277) = -3 -7 -19 13.7216 48 KVEC( 278) = 11 -3 -17 13.7216 48 KVEC( 279) = 13 -5 -15 13.7216 48 KVEC( 280) = -8 -10 -16 13.7380 48 KVEC( 281) = -2 -4 -20 13.7380 48 KVEC( 282) = -6 -8 -18 13.8033 48 KVEC( 283) = 10 0 -18 13.8033 24 KVEC( 284) = -9 -11 -15 13.8520 48 KVEC( 285) = 10 -2 -18 13.8682 48 KVEC( 286) = 14 -6 -14 13.8682 24 KVEC( 287) = -12 -12 -12 13.9329 8 KVEC( 288) = -4 -4 -20 13.9329 24 KVEC( 289) = -5 -7 -19 13.9812 48 KVEC( 290) = 11 -5 -17 13.9812 48 KVEC( 291) = 0 -6 -20 13.9972 24 KVEC( 292) = 12 -6 -16 13.9972 48 SIZE INCLUDING STAR MEMBERS = 9577 time in recpr: 6.000000000000000E-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 1.03692396329235 SUM RULE OF TETRAHEDRON INTEGRATION CHECKED call eweigh... number of occupied bands: 20 highest energy: 1.04943183725264 Bandranges (emin - emax) and occupancy: band 1 -2.1591523723 -2.1413223227 0.100000D+01 band 2 -2.1591523723 -2.1413223227 0.100000D+01 band 3 -0.7163566280 -0.6641471411 0.100000D+01 band 4 -0.7163566280 -0.6641471411 0.100000D+01 band 5 -0.2484400446 -0.0819398890 0.100000D+01 band 6 -0.2484400446 -0.0819398890 0.100000D+01 band 7 -0.1992662637 -0.0819398767 0.100000D+01 band 8 -0.1992662637 -0.0819398767 0.100000D+01 band 9 0.2447844711 0.5324259158 0.100000D+01 band 10 0.2447844711 0.5324259158 0.100000D+01 band 11 0.6609594974 0.8980788334 0.100000D+01 band 12 0.6609594974 0.8980788334 0.100000D+01 band 13 0.8038687523 0.9586015570 0.100000D+01 band 14 0.8038687523 0.9586015570 0.100000D+01 band 15 0.8133823952 1.0127638551 0.100000D+01 band 16 0.8133823952 1.0127638551 0.100000D+01 band 17 0.9432817581 1.0481324066 0.940927D+00 band 18 0.9432817581 1.0481324066 0.940927D+00 band 19 1.0298603923 1.1350422035 0.590731D-01 band 20 1.0298603923 1.1350422035 0.590731D-01 band 21 1.0480452628 1.1392559141 0.000000D+00 band 22 1.0480452628 1.1392559141 0.000000D+00 band 23 1.1053578029 1.1395671330 0.000000D+00 band 24 1.1053578029 1.1395671330 0.000000D+00 band 25 1.1141283471 1.1571265593 0.000000D+00 band 26 1.1141283471 1.1571265593 0.000000D+00 band 27 1.1220810598 1.1927014637 0.000000D+00 band 28 1.1220810598 1.1927014637 0.000000D+00 band 29 1.1557972655 1.3057529763 0.000000D+00 band 30 1.1557972655 1.3057529763 0.000000D+00 band 31 1.2262870901 1.4741026216 0.000000D+00 band 32 1.2262870901 1.4741026216 0.000000D+00 band 33 1.2894375325 1.4977838262 0.000000D+00 band 34 1.2894375325 1.4977838262 0.000000D+00 band 35 1.3564339312 1.4978275483 0.000000D+00 band 36 1.3564339312 1.4978275483 0.000000D+00 band 37 1.3564801768 1.4789259318 0.000000D+00 band 38 1.3564801768 1.4789259318 0.000000D+00 band 39 1.3662018433 1.4969339215 0.000000D+00 band 40 1.3662018433 1.4969339215 0.000000D+00 band 41 1.4376689456 1.4741401451 0.000000D+00 band 42 1.4376689456 1.4741401451 0.000000D+00 eseper below EF 0.500000000000000 eseper minimum gap 5.000000000000000E-002 Energy to separate semicore and valence states: 0.610959497356195 :NOE : NUMBER OF ELECTRONS = 18.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 1.03692 wmist 35.9999999994200 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 U 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 U ENERGY PARAMETERS ARE 0.84 -0.25 0.84 0.84 0.84 0.84 0.84 ENERGY PARAMETERS ARE 0.84 0.84 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.545880E+00 0.367047E+00 0.135776E-01 -0.291137E+00 0.464846E-01 6 6 6 0 0.545880E+00 0.367047E+00 0.135776E-01 -0.291137E+00 0.464846E-01 6 6 6 1 0.216940E+00 -0.324420E+00 -0.250934E+00 -0.380349E+00 0.100670E+00 4 4 4 1 0.216940E+00 -0.324420E+00 -0.250934E+00 -0.380349E+00 0.100670E+00 4 4 4 2 -0.474080E+00 0.412814E-01 0.121780E+00 0.335172E+00 0.221124E-01 3 3 3 2 -0.474080E+00 0.412814E-01 0.121780E+00 0.335172E+00 0.221124E-01 3 3 3 3 -0.269044E+00 0.407956E-01 0.420811E+00 0.545562E+00 0.357223E+00 1 1 1 3 -0.269044E+00 0.407956E-01 0.420811E+00 0.545562E+00 0.357223E+00 1 1 1 4 0.751602E+00 0.908950E+00 -0.560434E-01 -0.285861E+00 0.438251E-02 0 0 0 4 0.751602E+00 0.908950E+00 -0.560434E-01 -0.285861E+00 0.438251E-02 0 0 0 5 0.865790E+00 0.149468E+01 -0.363635E-01 -0.252093E+00 0.137667E-02 0 0 0 5 0.865790E+00 0.149468E+01 -0.363635E-01 -0.252093E+00 0.137667E-02 0 0 0 6 0.952525E+00 0.208719E+01 -0.276199E-01 -0.232593E+00 0.671646E-03 0 0 0 6 0.952525E+00 0.208719E+01 -0.276199E-01 -0.232593E+00 0.671646E-03 0 0 0 7 0.102741E+01 0.270723E+01 -0.222558E-01 -0.218168E+00 0.383125E-03 0 0 0 7 0.102741E+01 0.270723E+01 -0.222558E-01 -0.218168E+00 0.383125E-03 0 0 0 8 0.109501E+01 0.335891E+01 -0.185597E-01 -0.206602E+00 0.239004E-03 0 0 0 8 0.109501E+01 0.335891E+01 -0.185597E-01 -0.206602E+00 0.239004E-03 0 0 0 0 -0.146440E+00 0.214291E+00 0 5 0 LO COEFFICIENT: l,A,B,C 0 0.11460 -4.60760 0.00000 LO COEFFICIENT: l,A,B,C 0 0.23933 0.00000 0.89215 1 -0.785389E-01 -0.639954E+00 0 5 0 LO COEFFICIENT: l,A,B,C 1 0.96438 0.83374 0.00000 LO COEFFICIENT: l,A,B,C 1 0.26970 0.00000 0.74497 LO COEFFICIENT: l,A,B,C 2 0.86545 3.36913 0.00000 LO COEFFICIENT: l,A,B,C 3 0.93412 0.59723 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: 10.367120 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0544 5.3385 0.8847 2.0802 0.0000 0.0000 0.0000 0.4127 0.4720 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: 1.9701 -2.1031 5.0554 -0.3396 0.0987 0.3453 0.0382 0.3854 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: 0.0842 0.7842 0.2830 0.9172 0.7860 0.8888 2.0420 0.9610 :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 -0.36 0.84 0.84 0.84 0.84 0.84 0.84 ENERGY PARAMETERS ARE 0.84 0.84 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.478817E+00 0.290735E-03 0.215358E+00 0.435320E+00 0.658812E-01 1 1 1 0 -0.478817E+00 0.290735E-03 0.215358E+00 0.435320E+00 0.658812E-01 1 1 1 1 0.371465E+00 -0.199520E+00 -0.280587E+00 -0.410611E+00 0.123319E+00 0 0 0 1 0.371465E+00 -0.199520E+00 -0.280587E+00 -0.410611E+00 0.123319E+00 0 0 0 2 0.737064E+00 0.454134E+00 -0.809297E-01 -0.332750E+00 0.717154E-02 0 0 0 2 0.737064E+00 0.454134E+00 -0.809297E-01 -0.332750E+00 0.717154E-02 0 0 0 3 0.881346E+00 0.103318E+01 -0.510501E-01 -0.296417E+00 0.226526E-02 0 0 0 3 0.881346E+00 0.103318E+01 -0.510501E-01 -0.296417E+00 0.226526E-02 0 0 0 4 0.993358E+00 0.166425E+01 -0.371435E-01 -0.272120E+00 0.101159E-02 0 0 0 4 0.993358E+00 0.166425E+01 -0.371435E-01 -0.272120E+00 0.101159E-02 0 0 0 5 0.109021E+01 0.235466E+01 -0.288739E-01 -0.253600E+00 0.531992E-03 0 0 0 5 0.109021E+01 0.235466E+01 -0.288739E-01 -0.253600E+00 0.531992E-03 0 0 0 6 0.117749E+01 0.310294E+01 -0.233740E-01 -0.238652E+00 0.309494E-03 0 0 0 6 0.117749E+01 0.310294E+01 -0.233740E-01 -0.238652E+00 0.309494E-03 0 0 0 7 0.125787E+01 0.390626E+01 -0.194627E-01 -0.226175E+00 0.193228E-03 0 0 0 7 0.125787E+01 0.390626E+01 -0.194627E-01 -0.226175E+00 0.193228E-03 0 0 0 8 0.133291E+01 0.476175E+01 -0.165506E-01 -0.215524E+00 0.127208E-03 0 0 0 8 0.133291E+01 0.476175E+01 -0.165506E-01 -0.215524E+00 0.127208E-03 0 0 0 0 -0.226128E+00 0.397878E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.86852 1.93104 0.00000 LO COEFFICIENT: l,A,B,C 0 0.83406 0.00000 -1.76609 LO COEFFICIENT: l,A,B,C 1 0.90679 1.20049 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: 4.364718 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5109 2.7090 0.1122 0.0238 0.0000 0.0000 0.0000 0.0432 0.0691 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: 1.4561 0.3163 0.1594 -0.1419 0.0391 -0.2740 0.0115 -0.3570 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: 0.0548 0.8637 2.5496 0.8671 0.0731 0.9624 0.0123 0.9280 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): 0.2 0.2 reduced (cpu): 0.0 0.0 ilm-tot loop (cpu): 0.3 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 = 18.000000 SUM OF EIGENVALUES: 1.574156 max k indices: 6 6 6 n,iff1,iff2,iff3 259 30 30 30 FORCE-CALCULATION: F 292 FOURIER COEFFICIENTS CALCULATED LARGEST COMPONENTS: 7 7 7 =====>>> CPU TIME SUMMARY TOTAL : 2.7 ... 100. PERCENT PART FERMI : 0.1 ... 3. PERCENT PART CLM : 0.7 ... 27. PERCENT PART FOURIR : 1.9 ... 71. PERCENT =====>>> WALL TIME SUMMARY TOTAL : 2.8 ... 100. PERCENT PART FERMI : 0.1 ... 3. PERCENT PART CLM : 0.8 ... 28. PERCENT PART FOURIR : 1.9 ... 69. PERCENT