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 = FeO LATTICE = F LATTICE CONSTANTS ARE = 8.1450000 8.1450000 8.1450000 NUMBER OF ATOMS IN UNITCELL = 2 MODE OF CALCULATION IS = RELA TYPE OF COORDINATES IN DSPLIT= generate new recprlist KXMAX,KYMAX,KZMAX 14 14 14 451 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 451 KVEC( 1) = 0 0 0 0.0000 1 KVEC( 2) = -1 -1 -1 1.3361 8 KVEC( 3) = 0 0 -2 1.5428 6 KVEC( 4) = 0 -2 -2 2.1819 12 KVEC( 5) = -1 -1 -3 2.5585 24 KVEC( 6) = -2 -2 -2 2.6723 8 KVEC( 7) = 0 0 -4 3.0857 6 KVEC( 8) = -1 -3 -3 3.3625 24 KVEC( 9) = 0 -2 -4 3.4499 24 KVEC( 10) = -2 -2 -4 3.7792 24 KVEC( 11) = -3 -3 -3 4.0084 8 KVEC( 12) = -1 -1 -5 4.0084 24 KVEC( 13) = 0 -4 -4 4.3638 12 KVEC( 14) = -1 -3 -5 4.5638 48 KVEC( 15) = -2 -4 -4 4.6285 24 KVEC( 16) = 0 0 -6 4.6285 6 KVEC( 17) = 0 -2 -6 4.8789 24 KVEC( 18) = -3 -3 -5 5.0585 24 KVEC( 19) = -2 -2 -6 5.1170 24 KVEC( 20) = -4 -4 -4 5.3445 8 KVEC( 21) = -1 -5 -5 5.5090 24 KVEC( 22) = -1 -1 -7 5.5090 24 KVEC( 23) = 0 -4 -6 5.5628 24 KVEC( 24) = -2 -4 -6 5.7728 48 KVEC( 25) = -3 -5 -5 5.9254 24 KVEC( 26) = -1 -3 -7 5.9254 48 KVEC( 27) = 0 0 -8 6.1713 6 KVEC( 28) = -3 -3 -7 6.3143 24 KVEC( 29) = -4 -4 -6 6.3613 24 KVEC( 30) = 0 -2 -8 6.3613 24 KVEC( 31) = 0 -6 -6 6.5457 12 KVEC( 32) = -2 -2 -8 6.5457 24 KVEC( 33) = -1 -5 -7 6.6807 48 KVEC( 34) = -5 -5 -5 6.6807 8 KVEC( 35) = -2 -6 -6 6.7251 24 KVEC( 36) = 0 -4 -8 6.8998 24 KVEC( 37) = -3 -5 -7 7.0279 48 KVEC( 38) = -1 -1 -9 7.0279 24 KVEC( 39) = -2 -4 -8 7.0701 48 KVEC( 40) = -4 -6 -6 7.2365 24 KVEC( 41) = -1 -3 -9 7.3588 48 KVEC( 42) = -4 -4 -8 7.5583 24 KVEC( 43) = -1 -7 -7 7.6755 24 KVEC( 44) = -5 -5 -7 7.6755 24 KVEC( 45) = -3 -3 -9 7.6755 24 KVEC( 46) = 0 -6 -8 7.7142 24 KVEC( 47) = 0 0 -10 7.7142 6 KVEC( 48) = -2 -6 -8 7.8669 48 KVEC( 49) = 0 -2 -10 7.8669 24 KVEC( 50) = -3 -7 -7 7.9796 24 KVEC( 51) = -1 -5 -9 7.9796 48 KVEC( 52) = -6 -6 -6 8.0168 8 KVEC( 53) = -2 -2 -10 8.0168 24 KVEC( 54) = -3 -5 -9 8.2725 48 KVEC( 55) = -4 -6 -8 8.3084 48 KVEC( 56) = 0 -4 -10 8.3084 24 KVEC( 57) = -2 -4 -10 8.4504 48 KVEC( 58) = -5 -7 -7 8.5554 24 KVEC( 59) = -1 -1 -11 8.5554 24 KVEC( 60) = 0 -8 -8 8.7276 12 KVEC( 61) = -1 -7 -9 8.8293 48 KVEC( 62) = -5 -5 -9 8.8293 24 KVEC( 63) = -1 -3 -11 8.8293 48 KVEC( 64) = -2 -8 -8 8.8629 24 KVEC( 65) = -4 -4 -10 8.8629 24 KVEC( 66) = 0 -6 -10 8.9962 24 KVEC( 67) = -6 -6 -8 8.9962 24 KVEC( 68) = -3 -7 -9 9.0949 48 KVEC( 69) = -3 -3 -11 9.0949 24 KVEC( 70) = -2 -6 -10 9.1275 48 KVEC( 71) = -4 -8 -8 9.2570 24 KVEC( 72) = 0 0 -12 9.2570 6 KVEC( 73) = -1 -5 -11 9.3529 48 KVEC( 74) = -7 -7 -7 9.3529 8 KVEC( 75) = 0 -2 -12 9.3847 24 KVEC( 76) = -4 -6 -10 9.5107 48 KVEC( 77) = -2 -2 -12 9.5107 24 KVEC( 78) = -5 -7 -9 9.6041 48 KVEC( 79) = -3 -5 -11 9.6041 48 KVEC( 80) = 0 -4 -12 9.7577 24 KVEC( 81) = -1 -9 -9 9.8488 24 KVEC( 82) = 0 -8 -10 9.8789 24 KVEC( 83) = -6 -8 -8 9.8789 24 KVEC( 84) = -2 -4 -12 9.8789 48 KVEC( 85) = -2 -8 -10 9.9987 48 KVEC( 86) = -3 -9 -9 10.0876 24 KVEC( 87) = -1 -7 -11 10.0876 48 KVEC( 88) = -5 -5 -11 10.0876 24 KVEC( 89) = -1 -1 -13 10.0876 24 KVEC( 90) = -6 -6 -10 10.1170 24 KVEC( 91) = -4 -4 -12 10.2340 24 KVEC( 92) = -3 -7 -11 10.3208 48 KVEC( 93) = -7 -7 -9 10.3208 24 KVEC( 94) = -1 -3 -13 10.3208 48 KVEC( 95) = -4 -8 -10 10.3496 48 KVEC( 96) = 0 -6 -12 10.3496 24 KVEC( 97) = -2 -6 -12 10.4640 48 KVEC( 98) = -5 -9 -9 10.5490 24 KVEC( 99) = -3 -3 -13 10.5490 24 KVEC( 100) = -8 -8 -8 10.6891 8 KVEC( 101) = -5 -7 -11 10.7722 48 KVEC( 102) = -1 -5 -13 10.7722 48 KVEC( 103) = -4 -6 -12 10.7998 48 KVEC( 104) = 0 0 -14 10.7998 6 KVEC( 105) = 0 -10 -10 10.9095 12 KVEC( 106) = -6 -8 -10 10.9095 48 KVEC( 107) = 0 -2 -14 10.9095 24 KVEC( 108) = -1 -9 -11 10.9910 48 KVEC( 109) = -3 -5 -13 10.9910 48 KVEC( 110) = -2 -10 -10 11.0180 24 KVEC( 111) = -2 -2 -14 11.0180 24 KVEC( 112) = 0 -8 -12 11.1255 24 KVEC( 113) = -3 -9 -11 11.2055 48 KVEC( 114) = -7 -9 -9 11.2055 24 KVEC( 115) = -2 -8 -12 11.2320 48 KVEC( 116) = 0 -4 -14 11.2320 24 KVEC( 117) = -4 -10 -10 11.3375 24 KVEC( 118) = -6 -6 -12 11.3375 24 KVEC( 119) = -2 -4 -14 11.3375 48 KVEC( 120) = -1 -7 -13 11.4159 48 KVEC( 121) = -7 -7 -11 11.4159 24 KVEC( 122) = -5 -5 -13 11.4159 24 KVEC( 123) = -4 -8 -12 11.5455 48 KVEC( 124) = -5 -9 -11 11.6226 48 KVEC( 125) = -3 -7 -13 11.6226 48 KVEC( 126) = -1 -1 -15 11.6226 24 KVEC( 127) = -8 -8 -10 11.6481 24 KVEC( 128) = -4 -4 -14 11.6481 24 KVEC( 129) = 0 -6 -14 11.7499 24 KVEC( 130) = -1 -3 -15 11.8256 48 KVEC( 131) = -6 -10 -10 11.8507 24 KVEC( 132) = -2 -6 -14 11.8507 48 KVEC( 133) = -1 -11 -11 12.0252 24 KVEC( 134) = -5 -7 -13 12.0252 48 KVEC( 135) = -9 -9 -9 12.0252 8 KVEC( 136) = -3 -3 -15 12.0252 24 KVEC( 137) = 0 -10 -12 12.0499 24 KVEC( 138) = -6 -8 -12 12.0499 48 KVEC( 139) = -2 -10 -12 12.1483 48 KVEC( 140) = -4 -6 -14 12.1483 48 KVEC( 141) = -3 -11 -11 12.2215 24 KVEC( 142) = -1 -9 -13 12.2215 48 KVEC( 143) = -7 -9 -11 12.2215 48 KVEC( 144) = -1 -5 -15 12.2215 48 KVEC( 145) = 0 0 -16 12.3427 6 KVEC( 146) = -3 -9 -13 12.4148 48 KVEC( 147) = -3 -5 -15 12.4148 48 KVEC( 148) = -4 -10 -12 12.4387 48 KVEC( 149) = 0 -8 -14 12.4387 24 KVEC( 150) = 0 -2 -16 12.4387 24 KVEC( 151) = -2 -8 -14 12.5340 48 KVEC( 152) = -8 -10 -10 12.5340 24 KVEC( 153) = -2 -2 -16 12.5340 24 KVEC( 154) = -5 -11 -11 12.6050 24 KVEC( 155) = -7 -7 -13 12.6050 24 KVEC( 156) = -6 -6 -14 12.6286 24 KVEC( 157) = -8 -8 -12 12.7225 24 KVEC( 158) = 0 -4 -16 12.7225 24 KVEC( 159) = -5 -9 -13 12.7925 48 KVEC( 160) = -1 -7 -15 12.7925 48 KVEC( 161) = -5 -5 -15 12.7925 24 KVEC( 162) = -4 -8 -14 12.8157 48 KVEC( 163) = -2 -4 -16 12.8157 48 KVEC( 164) = -6 -10 -12 12.9083 48 KVEC( 165) = -3 -7 -15 12.9772 48 KVEC( 166) = -9 -9 -11 12.9772 24 KVEC( 167) = 0 -12 -12 13.0914 12 KVEC( 168) = -4 -4 -16 13.0914 24 KVEC( 169) = -1 -11 -13 13.1594 48 KVEC( 170) = -7 -11 -11 13.1594 24 KVEC( 171) = -1 -1 -17 13.1594 24 KVEC( 172) = -2 -12 -12 13.1820 24 KVEC( 173) = 0 -6 -16 13.1820 24 KVEC( 174) = 0 -10 -14 13.2719 24 KVEC( 175) = -6 -8 -14 13.2719 48 KVEC( 176) = -2 -6 -16 13.2719 48 KVEC( 177) = -3 -11 -13 13.3390 48 KVEC( 178) = -7 -9 -13 13.3390 48 KVEC( 179) = -5 -7 -15 13.3390 48 KVEC( 180) = -1 -3 -17 13.3390 48 KVEC( 181) = -2 -10 -14 13.3613 48 KVEC( 182) = -10 -10 -10 13.3613 8 KVEC( 183) = -4 -12 -12 13.4501 24 KVEC( 184) = -1 -9 -15 13.5163 48 KVEC( 185) = -3 -3 -17 13.5163 24 KVEC( 186) = -8 -10 -12 13.5383 48 KVEC( 187) = -4 -6 -16 13.5383 48 KVEC( 188) = -4 -10 -14 13.6259 48 KVEC( 189) = -5 -11 -13 13.6913 48 KVEC( 190) = -3 -9 -15 13.6913 48 KVEC( 191) = -1 -5 -17 13.6913 48 KVEC( 192) = 0 -8 -16 13.7995 24 KVEC( 193) = -7 -7 -15 13.8640 24 KVEC( 194) = -9 -11 -11 13.8640 24 KVEC( 195) = -3 -5 -17 13.8640 48 KVEC( 196) = -6 -12 -12 13.8855 24 KVEC( 197) = -2 -8 -16 13.8855 48 KVEC( 198) = -8 -8 -14 13.8855 24 KVEC( 199) = 0 0 -18 13.8855 6 KVEC( 200) = -6 -6 -16 13.9709 24 KVEC( 201) = 0 -2 -18 13.9709 24 KVEC( 202) = -5 -9 -15 14.0347 48 KVEC( 203) = -9 -9 -13 14.0347 24 KVEC( 204) = -6 -10 -14 14.0559 48 KVEC( 205) = -2 -2 -18 14.0559 24 KVEC( 206) = -4 -8 -16 14.1403 48 KVEC( 207) = -1 -13 -13 14.2033 24 KVEC( 208) = -7 -11 -13 14.2033 48 KVEC( 209) = -1 -7 -17 14.2033 48 KVEC( 210) = -5 -5 -17 14.2033 24 KVEC( 211) = 0 -12 -14 14.2242 24 KVEC( 212) = 0 -4 -18 14.2242 24 KVEC( 213) = -2 -12 -14 14.3076 48 KVEC( 214) = -10 -10 -12 14.3076 24 KVEC( 215) = -2 -4 -18 14.3076 48 KVEC( 216) = -3 -13 -13 14.3699 24 KVEC( 217) = -1 -11 -15 14.3699 48 KVEC( 218) = -3 -7 -17 14.3699 48 KVEC( 219) = -8 -12 -12 14.4731 24 KVEC( 220) = -3 -11 -15 14.5346 48 KVEC( 221) = -7 -9 -15 14.5346 48 KVEC( 222) = -4 -12 -14 14.5551 48 KVEC( 223) = 0 -10 -16 14.5551 24 KVEC( 224) = -6 -8 -16 14.5551 48 KVEC( 225) = -4 -4 -18 14.5551 24 KVEC( 226) = -2 -10 -16 14.6366 48 KVEC( 227) = -8 -10 -14 14.6366 48 KVEC( 228) = 0 -6 -18 14.6366 24 KVEC( 229) = -5 -13 -13 14.6975 24 KVEC( 230) = -5 -7 -17 14.6975 48 KVEC( 231) = -11 -11 -11 14.6975 8 KVEC( 232) = -1 -1 -19 14.6975 24 KVEC( 233) = -2 -6 -18 14.7177 48 KVEC( 234) = -5 -11 -15 14.8585 48 KVEC( 235) = -1 -9 -17 14.8585 48 KVEC( 236) = -9 -11 -13 14.8585 48 KVEC( 237) = -1 -3 -19 14.8585 48 KVEC( 238) = -4 -10 -16 14.8785 48 KVEC( 239) = -6 -12 -14 14.9583 48 KVEC( 240) = -4 -6 -18 14.9583 48 KVEC( 241) = -3 -9 -17 15.0179 48 KVEC( 242) = -3 -3 -19 15.0179 24 KVEC( 243) = -8 -8 -16 15.1166 24 KVEC( 244) = -7 -13 -13 15.1755 24 KVEC( 245) = -9 -9 -15 15.1755 24 KVEC( 246) = -7 -7 -17 15.1755 24 KVEC( 247) = -1 -5 -19 15.1755 48 KVEC( 248) = 0 -8 -18 15.1951 24 KVEC( 249) = -10 -12 -12 15.1951 24 KVEC( 250) = 0 -14 -14 15.2733 12 KVEC( 251) = -6 -10 -16 15.2733 48 KVEC( 252) = -2 -8 -18 15.2733 48 KVEC( 253) = -1 -13 -15 15.3316 48 KVEC( 254) = -7 -11 -15 15.3316 48 KVEC( 255) = -5 -9 -17 15.3316 48 KVEC( 256) = -3 -5 -19 15.3316 48 KVEC( 257) = -2 -14 -14 15.3510 24 KVEC( 258) = -10 -10 -14 15.3510 24 KVEC( 259) = -6 -6 -18 15.3510 24 KVEC( 260) = 0 -12 -16 15.4283 24 KVEC( 261) = 0 0 -20 15.4283 6 KVEC( 262) = -3 -13 -15 15.4861 48 KVEC( 263) = -2 -12 -16 15.5053 48 KVEC( 264) = -8 -12 -14 15.5053 48 KVEC( 265) = -4 -8 -18 15.5053 48 KVEC( 266) = 0 -2 -20 15.5053 24 KVEC( 267) = -4 -14 -14 15.5818 24 KVEC( 268) = -2 -2 -20 15.5818 24 KVEC( 269) = -1 -11 -17 15.6390 48 KVEC( 270) = -1 -7 -19 15.6390 48 KVEC( 271) = -11 -11 -13 15.6390 24 KVEC( 272) = -5 -5 -19 15.6390 24 KVEC( 273) = -4 -12 -16 15.7339 48 KVEC( 274) = 0 -4 -20 15.7339 24 KVEC( 275) = -5 -13 -15 15.7905 48 KVEC( 276) = -3 -11 -17 15.7905 48 KVEC( 277) = -7 -9 -17 15.7905 48 KVEC( 278) = -9 -13 -13 15.7905 24 KVEC( 279) = -3 -7 -19 15.7905 48 KVEC( 280) = -8 -10 -16 15.8093 48 KVEC( 281) = -2 -4 -20 15.8093 48 KVEC( 282) = 0 -10 -18 15.8844 24 KVEC( 283) = -6 -8 -18 15.8844 48 KVEC( 284) = -9 -11 -15 15.9405 48 KVEC( 285) = -6 -14 -14 15.9592 24 KVEC( 286) = -2 -10 -18 15.9592 48 KVEC( 287) = -12 -12 -12 16.0336 8 KVEC( 288) = -4 -4 -20 16.0336 24 KVEC( 289) = -5 -11 -17 16.0892 48 KVEC( 290) = -5 -7 -19 16.0892 48 KVEC( 291) = -6 -12 -16 16.1076 48 KVEC( 292) = 0 -6 -20 16.1076 24 KVEC( 293) = -4 -10 -18 16.1814 48 KVEC( 294) = -10 -12 -14 16.1814 48 KVEC( 295) = -2 -6 -20 16.1814 48 KVEC( 296) = -7 -13 -15 16.2364 48 KVEC( 297) = -1 -9 -19 16.2364 48 KVEC( 298) = -1 -1 -21 16.2364 24 KVEC( 299) = -3 -9 -19 16.3824 48 KVEC( 300) = -9 -9 -17 16.3824 24 KVEC( 301) = -1 -3 -21 16.3824 48 KVEC( 302) = 15 -1 -15 16.3824 24 KVEC( 303) = -8 -8 -18 16.4005 24 KVEC( 304) = -4 -6 -20 16.4005 48 KVEC( 305) = 14 0 -16 16.4005 24 KVEC( 306) = -8 -14 -14 16.4729 24 KVEC( 307) = -10 -10 -16 16.4729 24 KVEC( 308) = 14 -2 -16 16.4729 48 KVEC( 309) = -7 -11 -17 16.5270 48 KVEC( 310) = -7 -7 -19 16.5270 24 KVEC( 311) = -11 -13 -13 16.5270 24 KVEC( 312) = -3 -3 -21 16.5270 24 KVEC( 313) = 13 -1 -17 16.5270 48 KVEC( 314) = 15 -3 -15 16.5270 24 KVEC( 315) = -6 -10 -18 16.5450 48 KVEC( 316) = -8 -12 -16 16.6168 48 KVEC( 317) = 0 -8 -20 16.6168 24 KVEC( 318) = -5 -9 -19 16.6704 48 KVEC( 319) = -11 -11 -15 16.6704 24 KVEC( 320) = -1 -5 -21 16.6704 48 KVEC( 321) = 13 -3 -17 16.6704 48 KVEC( 322) = -2 -8 -20 16.6883 48 KVEC( 323) = 14 -4 -16 16.6883 48 KVEC( 324) = 12 0 -18 16.6883 24 KVEC( 325) = -6 -6 -20 16.7595 24 KVEC( 326) = 12 -2 -18 16.7595 48 KVEC( 327) = -9 -13 -15 16.8126 48 KVEC( 328) = -3 -5 -21 16.8126 48 KVEC( 329) = 15 -5 -15 16.8126 24 KVEC( 330) = -4 -8 -20 16.9009 48 KVEC( 331) = 13 -5 -17 16.9536 48 KVEC( 332) = 11 -1 -19 16.9536 48 KVEC( 333) = -12 -12 -14 16.9712 24 KVEC( 334) = 0 0 -22 16.9712 6 KVEC( 335) = 12 -4 -18 16.9712 48 KVEC( 336) = -8 -10 -18 17.0411 48 KVEC( 337) = 0 -2 -22 17.0411 24 KVEC( 338) = 14 -6 -16 17.0411 48 KVEC( 339) = -9 -11 -17 17.0934 48 KVEC( 340) = -7 -9 -19 17.0934 48 KVEC( 341) = -1 -7 -21 17.0934 48 KVEC( 342) = -5 -5 -21 17.0934 24 KVEC( 343) = 11 -3 -19 17.0934 48 KVEC( 344) = -10 -14 -14 17.1108 24 KVEC( 345) = -2 -2 -22 17.1108 24 KVEC( 346) = -3 -7 -21 17.2321 48 KVEC( 347) = 15 -7 -15 17.2321 24 KVEC( 348) = -10 -12 -16 17.2494 48 KVEC( 349) = -6 -8 -20 17.2494 48 KVEC( 350) = 0 -4 -22 17.2494 24 KVEC( 351) = 10 0 -20 17.2494 24 KVEC( 352) = -2 -4 -22 17.3183 48 KVEC( 353) = 12 -6 -18 17.3183 48 KVEC( 354) = 10 -2 -20 17.3183 48 KVEC( 355) = -13 -13 -13 17.3697 8 KVEC( 356) = 11 -5 -19 17.3697 48 KVEC( 357) = 13 -7 -17 17.3697 48 KVEC( 358) = 16 0 -16 17.4552 12 KVEC( 359) = -11 -13 -15 17.5062 48 KVEC( 360) = -5 -7 -21 17.5062 48 KVEC( 361) = 15 -1 -17 17.5062 48 KVEC( 362) = -4 -4 -22 17.5232 24 KVEC( 363) = 10 -4 -20 17.5232 48 KVEC( 364) = 14 -8 -16 17.5232 48 KVEC( 365) = 16 -2 -16 17.5232 24 KVEC( 366) = 0 -6 -22 17.5910 24 KVEC( 367) = 14 0 -18 17.5910 24 KVEC( 368) = -9 -9 -19 17.6417 24 KVEC( 369) = 9 -1 -21 17.6417 48 KVEC( 370) = 15 -3 -17 17.6417 48 KVEC( 371) = -10 -10 -18 17.6585 24 KVEC( 372) = -2 -6 -22 17.6585 48 KVEC( 373) = 14 -2 -18 17.6585 48 KVEC( 374) = -8 -8 -20 17.7258 24 KVEC( 375) = 16 -4 -16 17.7258 24 KVEC( 376) = -11 -11 -17 17.7761 24 KVEC( 377) = 11 -7 -19 17.7761 48 KVEC( 378) = -1 -1 -23 17.7761 24 KVEC( 379) = 9 -3 -21 17.7761 48 KVEC( 380) = 15 -9 -15 17.7761 24 KVEC( 381) = 13 -1 -19 17.7761 48 KVEC( 382) = 12 -8 -18 17.7928 48 KVEC( 383) = -12 -14 -14 17.8596 24 KVEC( 384) = -4 -6 -22 17.8596 48 KVEC( 385) = 10 -6 -20 17.8596 48 KVEC( 386) = 14 -4 -18 17.8596 48 KVEC( 387) = -7 -7 -21 17.9095 24 KVEC( 388) = -1 -3 -23 17.9095 48 KVEC( 389) = 13 -9 -17 17.9095 48 KVEC( 390) = 13 -3 -19 17.9095 48 KVEC( 391) = 15 -5 -17 17.9095 48 KVEC( 392) = -12 -12 -16 17.9924 24 KVEC( 393) = 12 0 -20 17.9924 24 KVEC( 394) = -3 -3 -23 18.0419 24 KVEC( 395) = 9 -5 -21 18.0419 48 KVEC( 396) = 8 0 -22 18.0584 24 KVEC( 397) = 12 -2 -20 18.0584 48 KVEC( 398) = 16 -6 -16 18.0584 24 KVEC( 399) = 14 -10 -16 18.1242 48 KVEC( 400) = 8 -2 -22 18.1242 48 KVEC( 401) = -1 -5 -23 18.1734 48 KVEC( 402) = 13 -5 -19 18.1734 48 KVEC( 403) = -6 -6 -22 18.1897 24 KVEC( 404) = 14 -6 -18 18.1897 48 KVEC( 405) = 12 -4 -20 18.2550 48 KVEC( 406) = -13 -13 -15 18.3039 24 KVEC( 407) = -3 -5 -23 18.3039 48 KVEC( 408) = 11 -9 -19 18.3039 48 KVEC( 409) = 15 -7 -17 18.3039 48 KVEC( 410) = 11 -1 -21 18.3039 48 KVEC( 411) = 10 -8 -20 18.3201 48 KVEC( 412) = 8 -4 -22 18.3201 48 KVEC( 413) = 12 -10 -18 18.3850 48 KVEC( 414) = 9 -7 -21 18.4335 48 KVEC( 415) = 15 -11 -15 18.4335 24 KVEC( 416) = 11 -3 -21 18.4335 48 KVEC( 417) = 0 0 -24 18.5140 6 KVEC( 418) = 16 -8 -16 18.5140 24 KVEC( 419) = -5 -5 -23 18.5621 24 KVEC( 420) = 13 -11 -17 18.5621 48 KVEC( 421) = 13 -7 -19 18.5621 48 KVEC( 422) = 7 -1 -23 18.5621 48 KVEC( 423) = 17 -1 -17 18.5621 24 KVEC( 424) = 0 -2 -24 18.5782 24 KVEC( 425) = 12 -6 -20 18.5782 48 KVEC( 426) = 16 0 -18 18.5782 24 KVEC( 427) = 8 -6 -22 18.6421 48 KVEC( 428) = -2 -2 -24 18.6421 24 KVEC( 429) = 14 -8 -18 18.6421 48 KVEC( 430) = 10 0 -22 18.6421 24 KVEC( 431) = 16 -2 -18 18.6421 48 KVEC( 432) = 7 -3 -23 18.6899 48 KVEC( 433) = 11 -5 -21 18.6899 48 KVEC( 434) = 15 -1 -19 18.6899 48 KVEC( 435) = 17 -3 -17 18.6899 24 KVEC( 436) = -14 -14 -14 18.7058 8 KVEC( 437) = 10 -2 -22 18.7058 48 KVEC( 438) = 0 -4 -24 18.7694 24 KVEC( 439) = 15 -9 -17 18.8169 48 KVEC( 440) = 15 -3 -19 18.8169 48 KVEC( 441) = -2 -4 -24 18.8327 48 KVEC( 442) = 14 -12 -16 18.8327 48 KVEC( 443) = 16 -4 -18 18.8327 48 KVEC( 444) = 14 0 -20 18.8327 24 KVEC( 445) = 10 -4 -22 18.8958 48 KVEC( 446) = 14 -2 -20 18.8958 48 KVEC( 447) = 20 -10 -10 18.8958 24 KVEC( 448) = 7 -5 -23 18.9429 48 KVEC( 449) = 17 -5 -17 18.9429 24 KVEC( 450) = 19 -11 -11 18.9429 24 KVEC( 451) = 21 -9 -9 18.9429 24 SIZE INCLUDING STAR MEMBERS = 15593 time in recpr: 8.000000000000000E-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 0.529987757484981 SUM RULE OF TETRAHEDRON INTEGRATION CHECKED call eweigh... k-pnt spin band energy old/new occ. 2 1 11 0.513222 0.007683/ 0.006305 2 1 11 0.513222 0.004928/ 0.006305 3 1 11 0.581595 -0.001208/-0.000627 3 1 11 0.581595 -0.000046/-0.000627 16 1 10 0.511062 0.006000/ 0.006410 16 1 10 0.511062 0.006821/ 0.006410 23 1 10 0.529327 0.006000/ 0.003329 23 1 10 0.529327 0.000657/ 0.003329 28 1 10 0.527915 0.006000/ 0.004510 28 1 10 0.527915 0.003021/ 0.004510 number of occupied bands: 12 highest energy: 0.587249211722348 Bandranges (emin - emax) and occupancy: band 1 -3.3649630693 -3.3606351802 0.200000D+01 band 2 -3.3633848292 -3.3606351802 0.200000D+01 band 3 -3.3622896643 -3.3606351802 0.200000D+01 band 4 -0.8514552828 -0.7517396913 0.200000D+01 band 5 0.0153662899 0.3908394523 0.200000D+01 band 6 0.1514866681 0.3908394523 0.200000D+01 band 7 0.1987978267 0.3908394523 0.200000D+01 band 8 0.3522549639 0.5027764077 0.200000D+01 band 9 0.4327816086 0.5221965701 0.200000D+01 band 10 0.4327816086 0.5370406186 0.181304D+01 band 11 0.4679593658 0.6999015828 0.170810D+00 band 12 0.4679593658 0.6999015828 0.161502D-01 band 13 0.6592051707 1.2212975858 0.000000D+00 band 14 1.2455217652 1.7383692160 0.000000D+00 band 15 1.3028164091 1.9228789936 0.000000D+00 band 16 1.5431536785 1.9426758745 0.000000D+00 band 17 1.7242776561 1.9985775033 0.000000D+00 eseper below EF 0.500000000000000 eseper minimum gap 5.000000000000000E-002 Energy to separate semicore and valence states: -3.463371006561218E-002 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.52999 wmist 19.9999999989846 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 Fe1 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 Fe1 ENERGY PARAMETERS ARE 0.30 0.30 0.44 0.30 0.30 0.30 0.30 ENERGY PARAMETERS ARE 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.629486E+00 0.563593E-01 0.971725E-01 0.348123E+00 0.961509E-02 3 3 3 0 -0.629486E+00 0.563593E-01 0.971725E-01 0.348123E+00 0.961509E-02 3 3 3 1 0.707040E+00 0.272824E+00 -0.634331E-01 -0.342177E+00 0.132055E-01 2 2 2 1 0.707040E+00 0.272824E+00 -0.634331E-01 -0.342177E+00 0.132055E-01 2 2 2 2 0.207339E+00 -0.213676E+00 -0.524810E+00 -0.542657E+00 0.388785E+00 0 0 0 2 0.207339E+00 -0.213676E+00 -0.524810E+00 -0.542657E+00 0.388785E+00 0 0 0 3 0.897041E+00 0.102205E+01 -0.581126E-01 -0.316605E+00 0.295901E-02 0 0 0 3 0.897041E+00 0.102205E+01 -0.581126E-01 -0.316605E+00 0.295901E-02 0 0 0 4 0.103440E+01 0.175888E+01 -0.387936E-01 -0.283101E+00 0.104059E-02 0 0 0 4 0.103440E+01 0.175888E+01 -0.387936E-01 -0.283101E+00 0.104059E-02 0 0 0 5 0.114356E+01 0.253695E+01 -0.293201E-01 -0.261449E+00 0.505768E-03 0 0 0 5 0.114356E+01 0.253695E+01 -0.293201E-01 -0.261449E+00 0.505768E-03 0 0 0 6 0.123914E+01 0.337018E+01 -0.234288E-01 -0.244968E+00 0.283626E-03 0 0 0 6 0.123914E+01 0.337018E+01 -0.234288E-01 -0.244968E+00 0.283626E-03 0 0 0 7 0.132599E+01 0.425975E+01 -0.193713E-01 -0.231599E+00 0.173557E-03 0 0 0 7 0.132599E+01 0.425975E+01 -0.193713E-01 -0.231599E+00 0.173557E-03 0 0 0 8 0.140647E+01 0.520422E+01 -0.164038E-01 -0.220364E+00 0.112887E-03 0 0 0 8 0.140647E+01 0.520422E+01 -0.164038E-01 -0.220364E+00 0.112887E-03 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.84410 5.46811 0.00000 1 -0.865959E-01 0.138132E+00 0 1 0 LO COEFFICIENT: l,A,B,C 1 0.61538 6.85922 0.00000 LO COEFFICIENT: l,A,B,C 1 0.11947 0.00000 0.97548 LO COEFFICIENT: l,A,B,C 2 0.97097 0.38361 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: 12.709779 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1714 6.1414 6.3679 0.0241 0.0000 0.0000 0.0000 1.4236 4.9443 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: 0.0205 -0.7972 5.9895 -3.3518 0.0267 -0.7615 0.0032 -0.7701 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: 0.1509 0.1586 0.1518 0.1973 6.3412 0.4397 0.0209 0.3005 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 NOT EQUIV ATOM O 1 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 O 1 ENERGY PARAMETERS ARE -0.68 0.30 0.30 0.30 0.30 0.30 0.30 ENERGY PARAMETERS ARE 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.359073E+00 0.570519E+00 0.300290E+00 0.486533E+00 0.596153E-01 1 1 1 0 -0.359073E+00 0.570519E+00 0.300290E+00 0.486533E+00 0.596153E-01 1 1 1 1 0.429215E+00 -0.434372E+00 -0.312752E+00 -0.489719E+00 0.721837E-01 0 0 0 1 0.429215E+00 -0.434372E+00 -0.312752E+00 -0.489719E+00 0.721837E-01 0 0 0 2 0.108563E+01 0.939743E+00 -0.716925E-01 -0.380790E+00 0.266859E-02 0 0 0 2 0.108563E+01 0.939743E+00 -0.716925E-01 -0.380790E+00 0.266859E-02 0 0 0 3 0.129736E+01 0.203886E+01 -0.447249E-01 -0.336994E+00 0.816802E-03 0 0 0 3 0.129736E+01 0.203886E+01 -0.447249E-01 -0.336994E+00 0.816802E-03 0 0 0 4 0.146009E+01 0.322836E+01 -0.325035E-01 -0.308839E+00 0.362922E-03 0 0 0 4 0.146009E+01 0.322836E+01 -0.325035E-01 -0.308839E+00 0.362922E-03 0 0 0 5 0.160067E+01 0.452772E+01 -0.252753E-01 -0.287643E+00 0.190807E-03 0 0 0 5 0.160067E+01 0.452772E+01 -0.252753E-01 -0.287643E+00 0.190807E-03 0 0 0 6 0.172742E+01 0.593539E+01 -0.204729E-01 -0.270622E+00 0.111105E-03 0 0 0 6 0.172742E+01 0.593539E+01 -0.204729E-01 -0.270622E+00 0.111105E-03 0 0 0 7 0.184422E+01 0.744644E+01 -0.170569E-01 -0.256451E+00 0.694491E-04 0 0 0 7 0.184422E+01 0.744644E+01 -0.170569E-01 -0.256451E+00 0.694491E-04 0 0 0 8 0.195332E+01 0.905561E+01 -0.145121E-01 -0.244367E+00 0.457752E-04 0 0 0 8 0.195332E+01 0.905561E+01 -0.145121E-01 -0.244367E+00 0.457752E-04 0 0 0 0 -0.402657E-01 0.975967E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.95992 1.14783 0.00000 LO COEFFICIENT: l,A,B,C 0 0.12569 0.00000 -1.12084 LO COEFFICIENT: l,A,B,C 1 0.93825 1.28764 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: 4.844496 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6176 3.2017 0.0203 0.0040 0.0000 0.0000 0.0000 0.0062 0.0141 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: 1.5838 -0.7719 0.0017 -1.9345 0.0004 -2.9270 0.0002 -3.1502 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: 0.0338 0.2822 3.1999 0.2264 0.0199 0.3998 0.0038 0.4306 atpar (cpu,wall): 0.0 0.0 readvec (cpu,wall): 0.0 0.0 readvec, read only (cpu,wall): 0.0 0.0 blocked loop (cpu): 0.1 0.1 reduced (cpu): 0.0 0.0 ilm-tot loop (cpu): 0.3 0.3 ilm-1 loop (cpu): 0.1 ilm-2 loop (cpu): 0.0 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 CHARGE INSIDE UNIT CELL = 20.000000 SUM OF EIGENVALUES: -17.625104 max k indices: 6 6 6 n,iff1,iff2,iff3 331 30 30 30 FORCE-CALCULATION: F 451 FOURIER COEFFICIENTS CALCULATED LARGEST COMPONENTS: 7 7 7 =====>>> CPU TIME SUMMARY TOTAL : 1.2 ... 100. PERCENT PART FERMI : 0.1 ... 7. PERCENT PART CLM : 0.4 ... 35. PERCENT PART FOURIR : 0.7 ... 59. PERCENT =====>>> WALL TIME SUMMARY TOTAL : 1.3 ... 100. PERCENT PART FERMI : 0.1 ... 8. PERCENT PART CLM : 0.4 ... 35. PERCENT PART FOURIR : 0.7 ... 58. PERCENT