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 = SrVO3 LATTICE = P LATTICE CONSTANTS ARE = 7.2584380 7.2584380 7.2584380 NUMBER OF ATOMS IN UNITCELL = 3 MODE OF CALCULATION IS = RELA TYPE OF COORDINATES IN DSPLIT= generate new recprlist KXMAX,KYMAX,KZMAX 13 13 13 331 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 331 KVEC( 1) = 0 0 0 0.0000 1 KVEC( 2) = -1 0 0 0.8656 6 KVEC( 3) = -1 -1 0 1.2242 12 KVEC( 4) = -1 -1 -1 1.4993 8 KVEC( 5) = -2 0 0 1.7313 6 KVEC( 6) = -2 -1 0 1.9356 24 KVEC( 7) = -2 -1 -1 2.1204 24 KVEC( 8) = -2 -2 0 2.4484 12 KVEC( 9) = -3 0 0 2.5969 6 KVEC( 10) = -2 -2 -1 2.5969 24 KVEC( 11) = -3 -1 0 2.7374 24 KVEC( 12) = -3 -1 -1 2.8710 24 KVEC( 13) = -2 -2 -2 2.9987 8 KVEC( 14) = -3 -2 0 3.1211 24 KVEC( 15) = -3 -2 -1 3.2389 48 KVEC( 16) = -4 0 0 3.4626 6 KVEC( 17) = -4 -1 0 3.5691 24 KVEC( 18) = -3 -2 -2 3.5691 24 KVEC( 19) = -4 -1 -1 3.6726 24 KVEC( 20) = -3 -3 0 3.6726 12 KVEC( 21) = -3 -3 -1 3.7732 24 KVEC( 22) = -4 -2 0 3.8713 24 KVEC( 23) = -4 -2 -1 3.9669 48 KVEC( 24) = -3 -3 -2 4.0602 24 KVEC( 25) = -4 -2 -2 4.2407 24 KVEC( 26) = -5 0 0 4.3282 6 KVEC( 27) = -4 -3 0 4.3282 24 KVEC( 28) = -5 -1 0 4.4139 24 KVEC( 29) = -4 -3 -1 4.4139 48 KVEC( 30) = -5 -1 -1 4.4980 24 KVEC( 31) = -3 -3 -3 4.4980 8 KVEC( 32) = -5 -2 0 4.6616 24 KVEC( 33) = -4 -3 -2 4.6616 48 KVEC( 34) = -5 -2 -1 4.7413 48 KVEC( 35) = -4 -4 0 4.8968 12 KVEC( 36) = -5 -2 -2 4.9727 24 KVEC( 37) = -4 -4 -1 4.9727 24 KVEC( 38) = -5 -3 0 5.0475 24 KVEC( 39) = -4 -3 -3 5.0475 24 KVEC( 40) = -5 -3 -1 5.1212 48 KVEC( 41) = -6 0 0 5.1938 6 KVEC( 42) = -4 -4 -2 5.1938 24 KVEC( 43) = -6 -1 0 5.2655 24 KVEC( 44) = -6 -1 -1 5.3362 24 KVEC( 45) = -5 -3 -2 5.3362 48 KVEC( 46) = -6 -2 0 5.4748 24 KVEC( 47) = -6 -2 -1 5.5428 48 KVEC( 48) = -5 -4 0 5.5428 24 KVEC( 49) = -4 -4 -3 5.5428 24 KVEC( 50) = -5 -4 -1 5.6100 48 KVEC( 51) = -5 -3 -3 5.6764 24 KVEC( 52) = -6 -2 -2 5.7420 24 KVEC( 53) = -6 -3 0 5.8069 24 KVEC( 54) = -5 -4 -2 5.8069 48 KVEC( 55) = -6 -3 -1 5.8710 48 KVEC( 56) = -4 -4 -4 5.9973 8 KVEC( 57) = -7 0 0 6.0595 6 KVEC( 58) = -6 -3 -2 6.0595 48 KVEC( 59) = -7 -1 0 6.1210 24 KVEC( 60) = -5 -5 0 6.1210 12 KVEC( 61) = -5 -4 -3 6.1210 48 KVEC( 62) = -7 -1 -1 6.1819 24 KVEC( 63) = -5 -5 -1 6.1819 24 KVEC( 64) = -6 -4 0 6.2422 24 KVEC( 65) = -7 -2 0 6.3019 24 KVEC( 66) = -6 -4 -1 6.3019 48 KVEC( 67) = -7 -2 -1 6.3611 48 KVEC( 68) = -6 -3 -3 6.3611 24 KVEC( 69) = -5 -5 -2 6.3611 24 KVEC( 70) = -6 -4 -2 6.4778 48 KVEC( 71) = -7 -2 -2 6.5354 24 KVEC( 72) = -5 -4 -4 6.5354 24 KVEC( 73) = -7 -3 0 6.5925 24 KVEC( 74) = -7 -3 -1 6.6491 48 KVEC( 75) = -5 -5 -3 6.6491 24 KVEC( 76) = -6 -5 0 6.7609 24 KVEC( 77) = -6 -4 -3 6.7609 48 KVEC( 78) = -7 -3 -2 6.8160 48 KVEC( 79) = -6 -5 -1 6.8160 48 KVEC( 80) = -8 0 0 6.9251 6 KVEC( 81) = -8 -1 0 6.9790 24 KVEC( 82) = -7 -4 0 6.9790 24 KVEC( 83) = -6 -5 -2 6.9790 48 KVEC( 84) = -8 -1 -1 7.0325 24 KVEC( 85) = -7 -4 -1 7.0325 48 KVEC( 86) = -5 -5 -4 7.0325 24 KVEC( 87) = -7 -3 -3 7.0856 24 KVEC( 88) = -8 -2 0 7.1382 24 KVEC( 89) = -6 -4 -4 7.1382 24 KVEC( 90) = -8 -2 -1 7.1905 48 KVEC( 91) = -7 -4 -2 7.1905 48 KVEC( 92) = -6 -5 -3 7.2425 48 KVEC( 93) = -8 -2 -2 7.3452 24 KVEC( 94) = -6 -6 0 7.3452 12 KVEC( 95) = -8 -3 0 7.3960 24 KVEC( 96) = -6 -6 -1 7.3960 24 KVEC( 97) = -8 -3 -1 7.4465 48 KVEC( 98) = -7 -5 0 7.4465 24 KVEC( 99) = -7 -4 -3 7.4465 48 KVEC( 100) = -7 -5 -1 7.4967 48 KVEC( 101) = -5 -5 -5 7.4967 8 KVEC( 102) = -6 -6 -2 7.5465 24 KVEC( 103) = -8 -3 -2 7.5959 48 KVEC( 104) = -6 -5 -4 7.5959 48 KVEC( 105) = -7 -5 -2 7.6451 48 KVEC( 106) = -8 -4 0 7.7425 24 KVEC( 107) = -9 0 0 7.7907 6 KVEC( 108) = -8 -4 -1 7.7907 48 KVEC( 109) = -7 -4 -4 7.7907 24 KVEC( 110) = -6 -6 -3 7.7907 24 KVEC( 111) = -9 -1 0 7.8387 24 KVEC( 112) = -8 -3 -3 7.8387 24 KVEC( 113) = -9 -1 -1 7.8863 24 KVEC( 114) = -7 -5 -3 7.8863 48 KVEC( 115) = -8 -4 -2 7.9337 48 KVEC( 116) = -9 -2 0 7.9808 24 KVEC( 117) = -7 -6 0 7.9808 24 KVEC( 118) = -9 -2 -1 8.0276 48 KVEC( 119) = -7 -6 -1 8.0276 48 KVEC( 120) = -6 -5 -5 8.0276 24 KVEC( 121) = -6 -6 -4 8.1204 24 KVEC( 122) = -9 -2 -2 8.1664 24 KVEC( 123) = -8 -5 0 8.1664 24 KVEC( 124) = -8 -4 -3 8.1664 48 KVEC( 125) = -7 -6 -2 8.1664 48 KVEC( 126) = -9 -3 0 8.2122 24 KVEC( 127) = -8 -5 -1 8.2122 48 KVEC( 128) = -7 -5 -4 8.2122 48 KVEC( 129) = -9 -3 -1 8.2577 48 KVEC( 130) = -8 -5 -2 8.3479 48 KVEC( 131) = -9 -3 -2 8.3927 48 KVEC( 132) = -7 -6 -3 8.3927 48 KVEC( 133) = -8 -4 -4 8.4815 24 KVEC( 134) = -9 -4 0 8.5256 24 KVEC( 135) = -6 -6 -5 8.5256 24 KVEC( 136) = -9 -4 -1 8.5694 48 KVEC( 137) = -8 -5 -3 8.5694 48 KVEC( 138) = -7 -7 0 8.5694 12 KVEC( 139) = -9 -3 -3 8.6130 24 KVEC( 140) = -7 -7 -1 8.6130 24 KVEC( 141) = -7 -5 -5 8.6130 24 KVEC( 142) = -10 0 0 8.6564 6 KVEC( 143) = -8 -6 0 8.6564 24 KVEC( 144) = -10 -1 0 8.6996 24 KVEC( 145) = -9 -4 -2 8.6996 48 KVEC( 146) = -8 -6 -1 8.6996 48 KVEC( 147) = -7 -6 -4 8.6996 48 KVEC( 148) = -10 -1 -1 8.7425 24 KVEC( 149) = -7 -7 -2 8.7425 24 KVEC( 150) = -10 -2 0 8.8278 24 KVEC( 151) = -8 -6 -2 8.8278 48 KVEC( 152) = -10 -2 -1 8.8702 48 KVEC( 153) = -8 -5 -4 8.8702 48 KVEC( 154) = -9 -5 0 8.9123 24 KVEC( 155) = -9 -4 -3 8.9123 48 KVEC( 156) = -9 -5 -1 8.9542 48 KVEC( 157) = -7 -7 -3 8.9542 24 KVEC( 158) = -10 -2 -2 8.9960 24 KVEC( 159) = -6 -6 -6 8.9960 8 KVEC( 160) = -10 -3 0 9.0375 24 KVEC( 161) = -8 -6 -3 9.0375 48 KVEC( 162) = -10 -3 -1 9.0789 48 KVEC( 163) = -9 -5 -2 9.0789 48 KVEC( 164) = -7 -6 -5 9.0789 48 KVEC( 165) = -10 -3 -2 9.2019 48 KVEC( 166) = -9 -4 -4 9.2019 24 KVEC( 167) = -8 -7 0 9.2019 24 KVEC( 168) = -8 -7 -1 9.2425 48 KVEC( 169) = -8 -5 -5 9.2425 24 KVEC( 170) = -7 -7 -4 9.2425 24 KVEC( 171) = -9 -5 -3 9.2829 48 KVEC( 172) = -10 -4 0 9.3232 24 KVEC( 173) = -8 -6 -4 9.3232 48 KVEC( 174) = -10 -4 -1 9.3633 48 KVEC( 175) = -9 -6 0 9.3633 24 KVEC( 176) = -8 -7 -2 9.3633 48 KVEC( 177) = -10 -3 -3 9.4032 24 KVEC( 178) = -9 -6 -1 9.4032 48 KVEC( 179) = -10 -4 -2 9.4826 48 KVEC( 180) = -11 0 0 9.5220 6 KVEC( 181) = -9 -6 -2 9.5220 48 KVEC( 182) = -7 -6 -6 9.5220 24 KVEC( 183) = -11 -1 0 9.5613 24 KVEC( 184) = -9 -5 -4 9.5613 48 KVEC( 185) = -8 -7 -3 9.5613 48 KVEC( 186) = -11 -1 -1 9.6004 24 KVEC( 187) = -7 -7 -5 9.6004 24 KVEC( 188) = -11 -2 0 9.6781 24 KVEC( 189) = -10 -5 0 9.6781 24 KVEC( 190) = -10 -4 -3 9.6781 48 KVEC( 191) = -8 -6 -5 9.6781 48 KVEC( 192) = -11 -2 -1 9.7168 48 KVEC( 193) = -10 -5 -1 9.7168 48 KVEC( 194) = -9 -6 -3 9.7168 48 KVEC( 195) = -8 -8 0 9.7936 12 KVEC( 196) = -11 -2 -2 9.8318 24 KVEC( 197) = -10 -5 -2 9.8318 48 KVEC( 198) = -8 -8 -1 9.8318 24 KVEC( 199) = -8 -7 -4 9.8318 48 KVEC( 200) = -11 -3 0 9.8698 24 KVEC( 201) = -9 -7 0 9.8698 24 KVEC( 202) = -11 -3 -1 9.9077 48 KVEC( 203) = -9 -7 -1 9.9077 48 KVEC( 204) = -9 -5 -5 9.9077 24 KVEC( 205) = -10 -4 -4 9.9454 24 KVEC( 206) = -8 -8 -2 9.9454 24 KVEC( 207) = -9 -6 -4 9.9830 48 KVEC( 208) = -11 -3 -2 10.0205 48 KVEC( 209) = -10 -5 -3 10.0205 48 KVEC( 210) = -9 -7 -2 10.0205 48 KVEC( 211) = -7 -7 -6 10.0205 24 KVEC( 212) = -10 -6 0 10.0950 24 KVEC( 213) = -8 -6 -6 10.0950 24 KVEC( 214) = -11 -4 0 10.1320 24 KVEC( 215) = -10 -6 -1 10.1320 48 KVEC( 216) = -8 -8 -3 10.1320 24 KVEC( 217) = -11 -4 -1 10.1690 48 KVEC( 218) = -8 -7 -5 10.1690 48 KVEC( 219) = -11 -3 -3 10.2057 24 KVEC( 220) = -9 -7 -3 10.2057 48 KVEC( 221) = -10 -6 -2 10.2424 48 KVEC( 222) = -11 -4 -2 10.2789 48 KVEC( 223) = -10 -5 -4 10.2789 48 KVEC( 224) = -9 -6 -5 10.3153 48 KVEC( 225) = -12 0 0 10.3877 6 KVEC( 226) = -8 -8 -4 10.3877 24 KVEC( 227) = -12 -1 0 10.4237 24 KVEC( 228) = -10 -6 -3 10.4237 48 KVEC( 229) = -9 -8 0 10.4237 24 KVEC( 230) = -12 -1 -1 10.4596 24 KVEC( 231) = -11 -5 0 10.4596 24 KVEC( 232) = -11 -4 -3 10.4596 48 KVEC( 233) = -9 -8 -1 10.4596 48 KVEC( 234) = -9 -7 -4 10.4596 48 KVEC( 235) = -11 -5 -1 10.4953 48 KVEC( 236) = -7 -7 -7 10.4953 8 KVEC( 237) = -12 -2 0 10.5310 24 KVEC( 238) = -12 -2 -1 10.5665 48 KVEC( 239) = -10 -7 0 10.5665 24 KVEC( 240) = -9 -8 -2 10.5665 48 KVEC( 241) = -8 -7 -6 10.5665 48 KVEC( 242) = -11 -5 -2 10.6019 48 KVEC( 243) = -10 -7 -1 10.6019 48 KVEC( 244) = -10 -5 -5 10.6019 24 KVEC( 245) = -12 -2 -2 10.6723 24 KVEC( 246) = -10 -6 -4 10.6723 48 KVEC( 247) = -12 -3 0 10.7074 24 KVEC( 248) = -11 -4 -4 10.7074 24 KVEC( 249) = -10 -7 -2 10.7074 48 KVEC( 250) = -9 -6 -6 10.7074 24 KVEC( 251) = -8 -8 -5 10.7074 24 KVEC( 252) = -12 -3 -1 10.7423 48 KVEC( 253) = -9 -8 -3 10.7423 48 KVEC( 254) = -11 -5 -3 10.7771 48 KVEC( 255) = -9 -7 -5 10.7771 48 KVEC( 256) = -12 -3 -2 10.8464 48 KVEC( 257) = -11 -6 0 10.8464 24 KVEC( 258) = -11 -6 -1 10.8809 48 KVEC( 259) = -10 -7 -3 10.8809 48 KVEC( 260) = -12 -4 0 10.9496 24 KVEC( 261) = -12 -4 -1 10.9837 48 KVEC( 262) = -11 -6 -2 10.9837 48 KVEC( 263) = -10 -6 -5 10.9837 48 KVEC( 264) = -9 -8 -4 10.9837 48 KVEC( 265) = -12 -3 -3 11.0178 24 KVEC( 266) = -11 -5 -4 11.0178 48 KVEC( 267) = -9 -9 0 11.0178 12 KVEC( 268) = -8 -7 -7 11.0178 24 KVEC( 269) = -9 -9 -1 11.0517 24 KVEC( 270) = -12 -4 -2 11.0856 48 KVEC( 271) = -10 -8 0 11.0856 24 KVEC( 272) = -8 -8 -6 11.0856 24 KVEC( 273) = -10 -8 -1 11.1193 48 KVEC( 274) = -10 -7 -4 11.1193 48 KVEC( 275) = -11 -6 -3 11.1530 48 KVEC( 276) = -9 -9 -2 11.1530 24 KVEC( 277) = -9 -7 -6 11.1530 48 KVEC( 278) = -10 -8 -2 11.2200 48 KVEC( 279) = -13 0 0 11.2533 6 KVEC( 280) = -12 -5 0 11.2533 24 KVEC( 281) = -12 -4 -3 11.2533 48 KVEC( 282) = -13 -1 0 11.2865 24 KVEC( 283) = -12 -5 -1 11.2865 48 KVEC( 284) = -11 -7 0 11.2865 24 KVEC( 285) = -9 -8 -5 11.2865 48 KVEC( 286) = -13 -1 -1 11.3197 24 KVEC( 287) = -11 -7 -1 11.3197 48 KVEC( 288) = -11 -5 -5 11.3197 24 KVEC( 289) = -9 -9 -3 11.3197 24 KVEC( 290) = -10 -6 -6 11.3527 24 KVEC( 291) = -13 -2 0 11.3857 24 KVEC( 292) = -12 -5 -2 11.3857 48 KVEC( 293) = -11 -6 -4 11.3857 48 KVEC( 294) = -10 -8 -3 11.3857 48 KVEC( 295) = -13 -2 -1 11.4186 48 KVEC( 296) = -11 -7 -2 11.4186 48 KVEC( 297) = -10 -7 -5 11.4186 48 KVEC( 298) = -12 -4 -4 11.4840 24 KVEC( 299) = -13 -2 -2 11.5166 24 KVEC( 300) = -8 -8 -7 11.5166 24 KVEC( 301) = -13 -3 0 11.5491 24 KVEC( 302) = -12 -5 -3 11.5491 48 KVEC( 303) = -9 -9 -4 11.5491 24 KVEC( 304) = -13 -3 -1 11.5815 48 KVEC( 305) = -11 -7 -3 11.5815 48 KVEC( 306) = -9 -7 -7 11.5815 24 KVEC( 307) = -12 -6 0 11.6138 24 KVEC( 308) = -10 -8 -4 11.6138 48 KVEC( 309) = -12 -6 -1 11.6460 48 KVEC( 310) = -10 -9 0 11.6460 24 KVEC( 311) = -9 -8 -6 11.6460 48 KVEC( 312) = -13 -3 -2 11.6781 48 KVEC( 313) = -11 -6 -5 11.6781 48 KVEC( 314) = -10 -9 -1 11.6781 48 KVEC( 315) = -12 -6 -2 11.7421 48 KVEC( 316) = -13 -4 0 11.7740 24 KVEC( 317) = -12 -5 -4 11.7740 48 KVEC( 318) = -11 -8 0 11.7740 24 KVEC( 319) = -10 -9 -2 11.7740 48 KVEC( 320) = -10 -7 -6 11.7740 48 KVEC( 321) = -13 -4 -1 11.8057 48 KVEC( 322) = -11 -8 -1 11.8057 48 KVEC( 323) = -11 -7 -4 11.8057 48 KVEC( 324) = -13 -3 -3 11.8374 24 KVEC( 325) = -9 -9 -5 11.8374 24 KVEC( 326) = -13 -4 -2 11.9006 48 KVEC( 327) = -12 -6 -3 11.9006 48 KVEC( 328) = -11 -8 -2 11.9006 48 KVEC( 329) = -10 -8 -5 11.9006 48 KVEC( 330) = -10 -9 -3 11.9320 48 KVEC( 331) = -8 -8 -8 11.9946 8 SIZE INCLUDING STAR MEMBERS = 11075 time in recpr: 7.999999999999999E-002 FNAMES= ./SrVO3.vector_1 ./SrVO3.vectordn_1 SrVO3.energy_1 SrVO3.energydn_1 Emin,Emax= -0.1006010579 1.3693719602 imatsubara= 1 gammac= 0.02500 gamma= 0.05000 Energy window: -0.1006 < E < 1.369 Greens function calculation for 1 atoms --------- atom 1 ------------- l= 2 qsplit= 2 No symmetrization over eq. k-points is performed ********** Start Reading Cix file ************* Correlated block number 1 Correlated index= 1 0 0 0 0 0 2 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 Real part of unitary matrix= 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 0.0000 0.0000 1.0000 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 0.7071 0.0000 0.7071 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 At least one transformation matrix is not Identity Found EF.dat and EF is 9.15971541923644 nume= 36 numkpt= 120 sumw= 3375.00000000000 eseper= -0.100601057930403 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 Actual position of atom 1 is: -0.500000 -0.500000 -0.500000 Actual position of atom 2 is: 0.000000 0.000000 0.000000 Actual position of atom 3 is: 0.000000 -0.500000 -0.500000 Actual position of atom 4 is: -0.500000 0.000000 -0.500000 Actual position of atom 5 is: -0.500000 -0.500000 0.000000 Combined transformation (acting on k-point) for correlated atoms including users rotation and internal local rotation catom 1 atom 1 -0.86564 0.00000 0.00000 0.00000 -0.86564 0.00000 0.00000 0.00000 -0.86564 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)= 1 noccur( 2, 1)= 1 noccur( 3, 1)= 1 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 0.70710679 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 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 beta....= 49.9999999999999 n0_om...= 215 -------------------------------------------------------------------- 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 atom 3 ncomu 0 lmmax 6 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 NOT EQUIV ATOM V 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 V ENERGY PARAMETERS ARE 0.43 0.43 0.43 0.43 0.43 0.43 0.43 ENERGY PARAMETERS ARE 0.43 0.43 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.760429E+00 -0.212072E+00 0.510372E-01 0.356554E+00 0.111396E-01 3 3 3 0 -0.760429E+00 -0.212072E+00 0.510372E-01 0.356554E+00 0.111396E-01 3 3 3 1 0.710519E+00 0.621989E+00 0.603065E-01 -0.313611E+00 0.527475E-01 2 2 2 1 0.710519E+00 0.621989E+00 0.603065E-01 -0.313611E+00 0.527475E-01 2 2 2 2 0.312857E+00 -0.283445E+00 -0.371748E+00 -0.495356E+00 0.150907E+00 0 0 0 2 0.312857E+00 -0.283445E+00 -0.371748E+00 -0.495356E+00 0.150907E+00 0 0 0 3 0.965300E+00 0.104953E+01 -0.614984E-01 -0.336537E+00 0.275155E-02 0 0 0 3 0.965300E+00 0.104953E+01 -0.614984E-01 -0.336537E+00 0.275155E-02 0 0 0 4 0.113386E+01 0.196692E+01 -0.392908E-01 -0.297732E+00 0.876684E-03 0 0 0 4 0.113386E+01 0.196692E+01 -0.392908E-01 -0.297732E+00 0.876684E-03 0 0 0 5 0.126219E+01 0.291978E+01 -0.291782E-01 -0.273721E+00 0.408383E-03 0 0 0 5 0.126219E+01 0.291978E+01 -0.291782E-01 -0.273721E+00 0.408383E-03 0 0 0 6 0.137255E+01 0.393343E+01 -0.230998E-01 -0.255834E+00 0.223822E-03 0 0 0 6 0.137255E+01 0.393343E+01 -0.230998E-01 -0.255834E+00 0.223822E-03 0 0 0 7 0.147186E+01 0.501184E+01 -0.189919E-01 -0.241499E+00 0.135048E-03 0 0 0 7 0.147186E+01 0.501184E+01 -0.189919E-01 -0.241499E+00 0.135048E-03 0 0 0 8 0.156336E+01 0.615442E+01 -0.160226E-01 -0.229546E+00 0.870216E-04 0 0 0 8 0.156336E+01 0.615442E+01 -0.160226E-01 -0.229546E+00 0.870216E-04 0 0 0 0 0.142298E+00 -0.232980E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.53660 7.99509 0.00000 LO COEFFICIENT: l,A,B,C 0 0.17863 0.00000 0.95461 1 -0.189050E+00 0.275626E+00 0 1 0 LO COEFFICIENT: l,A,B,C 1 0.34665 -4.08413 0.00000 LO COEFFICIENT: l,A,B,C 1 0.23388 0.00000 0.87900 LO COEFFICIENT: l,A,B,C 2 0.95049 0.79992 0.00000 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 NOT EQUIV ATOM Sr 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 Sr ENERGY PARAMETERS ARE 0.43 -0.58 0.43 0.43 0.43 0.43 0.43 ENERGY PARAMETERS ARE 0.43 0.43 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.525417E+00 0.332268E+00 0.190851E-01 -0.292448E+00 0.713003E-01 4 4 4 0 0.525417E+00 0.332268E+00 0.190851E-01 -0.292448E+00 0.713003E-01 4 4 4 1 0.178030E+00 -0.220142E+00 -0.361622E+00 -0.451610E+00 0.244257E+00 2 2 2 1 0.178030E+00 -0.220142E+00 -0.361622E+00 -0.451610E+00 0.244257E+00 2 2 2 2 -0.452551E+00 -0.460437E-01 0.162259E+00 0.370079E+00 0.492528E-01 1 1 1 2 -0.452551E+00 -0.460437E-01 0.162259E+00 0.370079E+00 0.492528E-01 1 1 1 3 0.661972E+00 0.572546E+00 -0.746361E-01 -0.306258E+00 0.898454E-02 0 0 0 3 0.661972E+00 0.572546E+00 -0.746361E-01 -0.306258E+00 0.898454E-02 0 0 0 4 0.786759E+00 0.108769E+01 -0.450764E-01 -0.265681E+00 0.243934E-02 0 0 0 4 0.786759E+00 0.108769E+01 -0.450764E-01 -0.265681E+00 0.243934E-02 0 0 0 5 0.877222E+00 0.161088E+01 -0.331306E-01 -0.243225E+00 0.110217E-02 0 0 0 5 0.877222E+00 0.161088E+01 -0.331306E-01 -0.243225E+00 0.110217E-02 0 0 0 6 0.954237E+00 0.216469E+01 -0.261330E-01 -0.226943E+00 0.597237E-03 0 0 0 6 0.954237E+00 0.216469E+01 -0.261330E-01 -0.226943E+00 0.597237E-03 0 0 0 7 0.102329E+01 0.275273E+01 -0.214517E-01 -0.214046E+00 0.358469E-03 0 0 0 7 0.102329E+01 0.275273E+01 -0.214517E-01 -0.214046E+00 0.358469E-03 0 0 0 8 0.108681E+01 0.337518E+01 -0.180844E-01 -0.203357E+00 0.230375E-03 0 0 0 8 0.108681E+01 0.337518E+01 -0.180844E-01 -0.203357E+00 0.230375E-03 0 0 0 0 -0.129823E+00 0.167875E+00 0 3 0 LO COEFFICIENT: l,A,B,C 0 0.13479 -3.71084 0.00000 LO COEFFICIENT: l,A,B,C 0 0.22250 0.00000 0.90048 1 -0.208417E+00 -0.517094E+00 0 3 0 LO COEFFICIENT: l,A,B,C 1 0.97165 0.47835 0.00000 LO COEFFICIENT: l,A,B,C 1 0.56105 0.00000 0.47925 :POS003: AT.NR. -3 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 3 NOT EQUIV ATOM O LOCAL ROTATION MATRIX 0.00000 0.00000 1.00000 0.00000 1.00000 0.00000 -1.00000 0.00000 0.00000 EQUIV ATOM 1 POSITION: 0.000 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 EQUIV ATOM 2 POSITION: 0.500 0.000 0.500 0.00000 -1.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 EQUIV ATOM 3 POSITION: 0.500 0.500 0.000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.63 0.43 0.43 0.43 0.43 0.43 0.43 ENERGY PARAMETERS ARE 0.43 0.43 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.382961E+00 0.635563E+00 0.285997E+00 0.484494E+00 0.491719E-01 1 1 1 0 -0.382961E+00 0.635563E+00 0.285997E+00 0.484494E+00 0.491719E-01 1 1 1 1 0.425523E+00 -0.525175E+00 -0.308150E+00 -0.482948E+00 0.637735E-01 0 0 0 1 0.425523E+00 -0.525175E+00 -0.308150E+00 -0.482948E+00 0.637735E-01 0 0 0 2 0.112357E+01 0.950793E+00 -0.719866E-01 -0.387835E+00 0.246680E-02 0 0 0 2 0.112357E+01 0.950793E+00 -0.719866E-01 -0.387835E+00 0.246680E-02 0 0 0 3 0.134949E+01 0.214295E+01 -0.445752E-01 -0.342965E+00 0.744442E-03 0 0 0 3 0.134949E+01 0.214295E+01 -0.445752E-01 -0.342965E+00 0.744442E-03 0 0 0 4 0.152176E+01 0.342984E+01 -0.322746E-01 -0.314100E+00 0.328155E-03 0 0 0 4 0.152176E+01 0.342984E+01 -0.322746E-01 -0.314100E+00 0.328155E-03 0 0 0 5 0.167000E+01 0.483374E+01 -0.250436E-01 -0.292409E+00 0.171704E-03 0 0 0 5 0.167000E+01 0.483374E+01 -0.250436E-01 -0.292409E+00 0.171704E-03 0 0 0 6 0.180334E+01 0.635350E+01 -0.202576E-01 -0.275019E+00 0.996702E-04 0 0 0 6 0.180334E+01 0.635350E+01 -0.202576E-01 -0.275019E+00 0.996702E-04 0 0 0 7 0.192605E+01 0.798408E+01 -0.168619E-01 -0.260558E+00 0.621679E-04 0 0 0 7 0.192605E+01 0.798408E+01 -0.168619E-01 -0.260558E+00 0.621679E-04 0 0 0 8 0.204055E+01 0.971998E+01 -0.143366E-01 -0.248237E+00 0.409129E-04 0 0 0 8 0.204055E+01 0.971998E+01 -0.143366E-01 -0.248237E+00 0.409129E-04 0 0 0 0 -0.519990E-01 0.107497E+01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.95863 1.28365 0.00000 LO COEFFICIENT: l,A,B,C 0 0.15616 0.00000 -1.15010 LO COEFFICIENT: l,A,B,C 1 0.94423 1.30389 0.00000 pr_proc= 2 tot-k=120 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.67320 max k indices: 4 4 4 n,iff1,iff2,iff3 476 24 24 24 pr_proc= 2 tot-k= 2 0 TOTAL CHARGE INSIDE SPHERE 1: 10.394137 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1089 6.0444 2.1800 0.0499 0.0000 0.0000 0.0000 1.1551 1.0248 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: 2.0059 -4.2415 5.8610 -2.3515 0.0851 -0.7165 0.0074 -0.7140 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: 0.1030 0.1797 0.1833 0.2441 2.0948 0.3714 0.0424 0.2885 0 TOTAL CHARGE INSIDE SPHERE 2: 7.882169 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9972 5.6439 0.2094 0.0255 0.0000 0.0000 0.0000 0.0642 0.1452 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: 1.9536 -1.8741 5.4599 -0.5616 0.0082 -0.7238 0.0020 -0.7141 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: 0.0436 0.3556 0.1839 0.3666 0.2012 0.3348 0.0236 0.3140 0 TOTAL CHARGE INSIDE SPHERE 3: 5.376776 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6212 3.7386 0.0129 0.0032 1.1781 2.5605 0.0000 0.0055 0.0006 0.0008 0.0060 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 :EPL003: 1.5961 -0.7355 0.0186 -1.2797 0.0037 -1.8795 0.0010 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0251 0.2770 3.7200 0.2917 0.0092 0.4025 0.0022 0.3132 EFG INSIDE SPHERE 3: 6.223884 UP TO R = 1.6500000 atpar (cpu,wall): 0.0 0.0 readvec (cpu,wall): 0.0 0.0 readvec, read only (cpu,wall): 0.0 0.0 cmp_MT_density (cpu,wall): 0.1 0.1 blocked+lo (cpu): 0.1 0.0 blocked loop (cpu): 0.1 0.0 local orbit loop (cpu): 0.0 0.0 ilm-tot loop (cpu): 0.0 0.1 ilm-1 loop (cpu): 0.0 0.0 ilm-2 loop (cpu): 0.0 0.1 ilm-3 loop (cpu): 0.0 0.0 cmp_dmft_weights (cpu): 0.3 0.4 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): 0.1 0.1 dmft chemical pot (cpu,wall): 1.4 1.5 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 = 40.977126 SUM OF EIGENVALUES: -28.423798 Tr(log(G)) : -35.808252 331 FOURIER COEFFICIENTS CALCULATED LARGEST COMPONENTS: 5 5 5 =====>>> CPU TIME SUMMARY TOTAL : 2.2 ... 100. PERCENT PART FERMI : 0.2 ... 8. PERCENT PART CLM : 2.0 ... 92. PERCENT PART FOURIR : 0.0 ... 0. PERCENT =====>>> WALL TIME SUMMARY TOTAL : 2.5 ... 100. PERCENT PART FERMI : 0.2 ... 8. PERCENT PART CLM : 2.3 ... 92. PERCENT PART FOURIR : 0.0 ... 0. PERCENT