Running DMFT2 in mpi 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 Energy window: -0.1538 < E < 0.949 Greens function calculation for 1 atoms --------- atom 1 ------------- l= 2 qsplit= 7 No symmetrization over eq. k-points is performed The actual position of the atom 1 is: 0.000000 0.000000 0.000000 ********** Start Reading Cix file ************* Correlated block number 1 Correlated index= 1 0 0 0 0 0 1 0 0 0 0 0 2 0 0 0 0 0 2 0 0 0 0 0 2 Real part of unitary matrix= 0.0000 0.0000 1.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.7071 0.0000 0.7071 0.0000 -0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7071 0.0000 0.0000 0.0000 0.7071 Imaginary part of unitary matrix= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 At least one transformation matrix is not Identity 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 0.526987769488654 SUM RULE OF TETRAHEDRON INTEGRATION CHECKED call eweigh... k-pnt spin band energy old/new occ. 2 1 11 0.511272 0.007636/ 0.006192 2 1 11 0.511272 0.004748/ 0.006192 3 1 11 0.579987 -0.001275/-0.000658 3 1 11 0.579987 -0.000041/-0.000658 16 1 10 0.508827 0.006000/ 0.006382 16 1 10 0.508827 0.006765/ 0.006382 23 1 10 0.526362 0.006000/ 0.003327 23 1 10 0.526362 0.000654/ 0.003327 28 1 10 0.524296 0.006000/ 0.004716 28 1 10 0.524296 0.003432/ 0.004716 number of occupied bands: 12 highest energy: 0.585476820604118 Bandranges (emin - emax) and occupancy: band 1 -3.3699553935 -3.3656596494 0.200000D+01 band 2 -3.3683895190 -3.3656596494 0.200000D+01 band 3 -3.3673025371 -3.3656596494 0.200000D+01 band 4 -0.8485066568 -0.7488781662 0.200000D+01 band 5 0.0177174866 0.3936630266 0.200000D+01 band 6 0.1539257957 0.3936630266 0.200000D+01 band 7 0.2004424528 0.3936630266 0.200000D+01 band 8 0.3503035327 0.4991076852 0.200000D+01 band 9 0.4297944787 0.5185061261 0.200000D+01 band 10 0.4297944787 0.5341414488 0.181288D+01 band 11 0.4644876677 0.6980568041 0.171559D+00 band 12 0.4644876677 0.6980568041 0.155627D-01 band 13 0.6617388276 1.2230727462 0.000000D+00 band 14 1.2475028360 1.7421898666 0.000000D+00 band 15 1.3052397023 1.9246616486 0.000000D+00 band 16 1.5452552568 1.9442961855 0.000000D+00 band 17 1.7264774546 1.9985159579 0.000000D+00 eseper below EF 0.500000000000000 eseper minimum gap 5.000000000000000E-002 Energy to separate semicore and valence states: -3.228251340108486E-002 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02699 wmist 19.9999999991980 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 5 1 1 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 5 2 2 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 5 3 3 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 5 4 4 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 5 5 5 cixdim( 1)= 5 noccur( 1, 1)= 2 noccur( 2, 1)= 3 iSx( 1, 1)= 1 iSx( 2, 1)= 2 iSx( 3, 1)= 3 iSx( 4, 1)= 4 iSx( 5, 1)= 5 nindo( 1)= 5 CF for iorb1= 1 iorb2= 1 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 0.00000000 0.00000000 -0.70710679 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 0.00000000 -0.70710679 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 -------------------------------------------------------------------- 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 -------------------------------------------------------------------- atom 1 ncomu 0 lmmax 5 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 atom 2 ncomu 0 lmmax 5 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :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 -0.629459E+00 0.560360E-01 0.972173E-01 0.348184E+00 0.961908E-02 3 3 3 0 -0.629459E+00 0.560360E-01 0.972173E-01 0.348184E+00 0.961908E-02 3 3 3 1 0.707120E+00 0.273042E+00 -0.635499E-01 -0.342203E+00 0.131613E-01 2 2 2 1 0.707120E+00 0.273042E+00 -0.635499E-01 -0.342203E+00 0.131613E-01 2 2 2 2 0.207538E+00 -0.212664E+00 -0.525338E+00 -0.544157E+00 0.389349E+00 0 0 0 2 0.207538E+00 -0.212664E+00 -0.525338E+00 -0.544157E+00 0.389349E+00 0 0 0 3 0.897101E+00 0.102273E+01 -0.581187E-01 -0.316635E+00 0.296024E-02 0 0 0 3 0.897101E+00 0.102273E+01 -0.581187E-01 -0.316635E+00 0.296024E-02 0 0 0 4 0.103448E+01 0.175963E+01 -0.387922E-01 -0.283107E+00 0.104061E-02 0 0 0 4 0.103448E+01 0.175963E+01 -0.387922E-01 -0.283107E+00 0.104061E-02 0 0 0 5 0.114363E+01 0.253771E+01 -0.293181E-01 -0.261449E+00 0.505722E-03 0 0 0 5 0.114363E+01 0.253771E+01 -0.293181E-01 -0.261449E+00 0.505722E-03 0 0 0 6 0.123920E+01 0.337094E+01 -0.234271E-01 -0.244966E+00 0.283591E-03 0 0 0 6 0.123920E+01 0.337094E+01 -0.234271E-01 -0.244966E+00 0.283591E-03 0 0 0 7 0.132604E+01 0.426049E+01 -0.193700E-01 -0.231596E+00 0.173534E-03 0 0 0 7 0.132604E+01 0.426049E+01 -0.193700E-01 -0.231596E+00 0.173534E-03 0 0 0 8 0.140652E+01 0.520495E+01 -0.164028E-01 -0.220362E+00 0.112872E-03 0 0 0 8 0.140652E+01 0.520495E+01 -0.164028E-01 -0.220362E+00 0.112872E-03 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.84417 5.46582 0.00000 1 -0.885557E-01 0.134757E+00 0 1 0 LO COEFFICIENT: l,A,B,C 1 0.61669 6.86186 0.00000 LO COEFFICIENT: l,A,B,C 1 0.12211 0.00000 0.97508 LO COEFFICIENT: l,A,B,C 2 0.97094 0.38357 0.00000 :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 -0.358370E+00 0.571354E+00 0.300499E+00 0.486454E+00 0.596976E-01 1 1 1 0 -0.358370E+00 0.571354E+00 0.300499E+00 0.486454E+00 0.596976E-01 1 1 1 1 0.430001E+00 -0.432776E+00 -0.312599E+00 -0.490139E+00 0.721095E-01 0 0 0 1 0.430001E+00 -0.432776E+00 -0.312599E+00 -0.490139E+00 0.721095E-01 0 0 0 2 0.108591E+01 0.941425E+00 -0.716641E-01 -0.380778E+00 0.266637E-02 0 0 0 2 0.108591E+01 0.941425E+00 -0.716641E-01 -0.380778E+00 0.266637E-02 0 0 0 3 0.129755E+01 0.204043E+01 -0.447130E-01 -0.336979E+00 0.816324E-03 0 0 0 3 0.129755E+01 0.204043E+01 -0.447130E-01 -0.336979E+00 0.816324E-03 0 0 0 4 0.146024E+01 0.322984E+01 -0.324971E-01 -0.308827E+00 0.362761E-03 0 0 0 4 0.146024E+01 0.322984E+01 -0.324971E-01 -0.308827E+00 0.362761E-03 0 0 0 5 0.160079E+01 0.452912E+01 -0.252714E-01 -0.287633E+00 0.190740E-03 0 0 0 5 0.160079E+01 0.452912E+01 -0.252714E-01 -0.287633E+00 0.190740E-03 0 0 0 6 0.172751E+01 0.593672E+01 -0.204704E-01 -0.270614E+00 0.111073E-03 0 0 0 6 0.172751E+01 0.593672E+01 -0.204704E-01 -0.270614E+00 0.111073E-03 0 0 0 7 0.184430E+01 0.744771E+01 -0.170552E-01 -0.256445E+00 0.694326E-04 0 0 0 7 0.184430E+01 0.744771E+01 -0.170552E-01 -0.256445E+00 0.694326E-04 0 0 0 8 0.195339E+01 0.905683E+01 -0.145109E-01 -0.244362E+00 0.457661E-04 0 0 0 8 0.195339E+01 0.905683E+01 -0.145109E-01 -0.244362E+00 0.457661E-04 0 0 0 0 -0.411100E-01 0.974975E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.96007 1.14496 0.00000 LO COEFFICIENT: l,A,B,C 0 0.12894 0.00000 -1.12400 LO COEFFICIENT: l,A,B,C 1 0.93805 1.29035 0.00000 pr_proc= 1 tot-k= 47 pr_proc= 1 tot-k= 47 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60592 max k indices: 6 6 6 n,iff1,iff2,iff3 331 30 30 30 pr_proc= 1 tot-k= 47 0 TOTAL CHARGE INSIDE SPHERE 1: 12.108847 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7226 0.0269 0.0000 0.0000 0.0000 2.0449 3.6776 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 -0.7943 5.9897 -3.3567 0.0268 -0.7586 0.0032 -0.7672 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: 0.1679 0.1533 0.1751 0.2006 5.6958 0.5047 0.0237 0.2614 0 TOTAL CHARGE INSIDE SPHERE 2: 5.476132 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6456 3.8063 0.0198 0.0035 0.0000 0.0000 0.0000 0.0091 0.0107 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 -0.7690 0.0017 -1.9307 0.0004 -2.9284 0.0002 -3.1532 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: 0.0618 0.3809 3.8045 0.2187 0.0194 0.4591 0.0033 0.4925 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): 0.0 0.0 reduced (cpu): 0.0 0.0 ilm-tot loop (cpu): 0.0 0.0 ilm-1 loop (cpu): 0.0 ilm-2 loop (cpu): 0.0 ilm-3 loop (cpu): 0.0 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 dmft renorm-overlap(cpu,wall): 0.0 0.0 dmft chemical pot (cpu,wall): 0.1 0.2 dmft transformation(cpu,wall): 0.0 0.0 dmft exact-diag (cpu,wall): 0.0 0.0 interstitial charge(cpu,wall): 0.0 0.0 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.031761 SUM OF EIGENVALUES: -17.368668 451 FOURIER COEFFICIENTS CALCULATED LARGEST COMPONENTS: 7 7 7 =====>>> CPU TIME SUMMARY TOTAL : 0.4 ... 100. PERCENT PART FERMI : 0.1 ... 24. PERCENT PART CLM : 0.3 ... 73. PERCENT PART FOURIR : 0.0 ... 3. PERCENT =====>>> WALL TIME SUMMARY TOTAL : ******** ... 100. PERCENT PART FERMI : 0.1 ... 0. PERCENT PART CLM : ******** ... 100. PERCENT PART FOURIR : 0.0 ... 0. PERCENT