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 = 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 12 12 12 292 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) = -7 -11 -13 12.3424 48 KVEC( 208) = -1 -7 -17 12.3424 48 KVEC( 209) = -5 -5 -17 12.3424 24 KVEC( 210) = 13 -1 -13 12.3424 24 KVEC( 211) = 0 -4 -18 12.3606 24 KVEC( 212) = 12 0 -14 12.3606 24 KVEC( 213) = -10 -10 -12 12.4331 24 KVEC( 214) = -2 -4 -18 12.4331 48 KVEC( 215) = 12 -2 -14 12.4331 48 KVEC( 216) = -3 -7 -17 12.4872 48 KVEC( 217) = 11 -1 -15 12.4872 48 KVEC( 218) = 13 -3 -13 12.4872 24 KVEC( 219) = -8 -12 -12 12.5768 24 KVEC( 220) = -7 -9 -15 12.6303 48 KVEC( 221) = 11 -3 -15 12.6303 48 KVEC( 222) = -6 -8 -16 12.6481 48 KVEC( 223) = -4 -4 -18 12.6481 24 KVEC( 224) = 12 -4 -14 12.6481 48 KVEC( 225) = 10 0 -16 12.6481 24 KVEC( 226) = -8 -10 -14 12.7189 48 KVEC( 227) = 0 -6 -18 12.7189 24 KVEC( 228) = 10 -2 -16 12.7189 48 KVEC( 229) = -5 -7 -17 12.7718 48 KVEC( 230) = -11 -11 -11 12.7718 8 KVEC( 231) = -1 -1 -19 12.7718 24 KVEC( 232) = 13 -5 -13 12.7718 24 KVEC( 233) = -2 -6 -18 12.7894 48 KVEC( 234) = -9 -11 -13 12.9118 48 KVEC( 235) = -1 -3 -19 12.9118 48 KVEC( 236) = 11 -5 -15 12.9118 48 KVEC( 237) = 9 -1 -17 12.9118 48 KVEC( 238) = 10 -4 -16 12.9292 48 KVEC( 239) = -4 -6 -18 12.9985 48 KVEC( 240) = 12 -6 -14 12.9985 48 KVEC( 241) = -3 -3 -19 13.0502 24 KVEC( 242) = 9 -3 -17 13.0502 48 KVEC( 243) = -8 -8 -16 13.1360 24 KVEC( 244) = -9 -9 -15 13.1873 24 KVEC( 245) = -7 -7 -17 13.1873 24 KVEC( 246) = -1 -5 -19 13.1873 48 KVEC( 247) = 13 -7 -13 13.1873 24 KVEC( 248) = -10 -12 -12 13.2043 24 KVEC( 249) = 8 0 -18 13.2043 24 KVEC( 250) = 10 -6 -16 13.2722 48 KVEC( 251) = 8 -2 -18 13.2722 48 KVEC( 252) = 14 0 -14 13.2722 12 KVEC( 253) = -3 -5 -19 13.3229 48 KVEC( 254) = 9 -5 -17 13.3229 48 KVEC( 255) = 11 -7 -15 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) = 0 -2 -20 13.4738 24 KVEC( 264) = 8 -4 -18 13.4738 48 KVEC( 265) = 12 -8 -14 13.4738 48 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) = -11 -11 -13 13.5900 24 KVEC( 270) = -5 -5 -19 13.5900 24 KVEC( 271) = 7 -1 -19 13.5900 48 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) = 9 -7 -17 13.7216 48 KVEC( 276) = 7 -3 -19 13.7216 48 KVEC( 277) = 13 -9 -13 13.7216 24 KVEC( 278) = 11 -3 -17 13.7216 48 KVEC( 279) = 13 -5 -15 13.7216 48 KVEC( 280) = -2 -4 -20 13.7380 48 KVEC( 281) = 10 -8 -16 13.7380 48 KVEC( 282) = 8 -6 -18 13.8033 48 KVEC( 283) = 10 0 -18 13.8033 24 KVEC( 284) = 11 -9 -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) = 7 -5 -19 13.9812 48 KVEC( 290) = 11 -5 -17 13.9812 48 KVEC( 291) = 12 -6 -16 13.9972 48 KVEC( 292) = 6 0 -20 13.9972 24 SIZE INCLUDING STAR MEMBERS = 9577 time in recpr: 8.000000000000000E-002 Energy window: 0.5959 < E < 1.478 Greens function calculation for 1 atoms --------- atom 1 ------------- l= 3 qsplit= 4 No symmetrization over eq. k-points is performed ********** Start Reading Cix file ************* Correlated block number 1 Correlated index= 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 Real part of unitary matrix= 0.9258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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0.0000 0.0000 0.5345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 At least one transformation matrix is not Identity so-dir= 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 LATTICE:F T 9.37304500000000 9.37304500000000 9.37304500000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 Magnetic system with s-o coupling; M theta, phi: 0.0000 0.0000 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 1.09838225714933 SUM RULE OF TETRAHEDRON INTEGRATION CHECKED call eweigh... number of occupied bands: 20 highest energy: 1.11870901434577 Bandranges (emin - emax) and occupancy: band 1 -2.0841551479 -2.0646541916 0.100000D+01 band 2 -2.0841551479 -2.0646541916 0.100000D+01 band 3 -0.6615664724 -0.6032835797 0.100000D+01 band 4 -0.6615664724 -0.6032835797 0.100000D+01 band 5 -0.2156032054 -0.0344946628 0.100000D+01 band 6 -0.2156032054 -0.0344946628 0.100000D+01 band 7 -0.1651117639 -0.0344946510 0.100000D+01 band 8 -0.1651117639 -0.0344946510 0.100000D+01 band 9 0.2265601345 0.5252681839 0.100000D+01 band 10 0.2265601345 0.5252681839 0.100000D+01 band 11 0.6502916911 0.9061847442 0.100000D+01 band 12 0.6502916911 0.9061847442 0.100000D+01 band 13 0.7908276614 0.9565456434 0.100000D+01 band 14 0.7908276614 0.9565456434 0.100000D+01 band 15 0.7994199307 1.0412195982 0.100000D+01 band 16 0.7994199307 1.0412195982 0.100000D+01 band 17 0.9571419483 1.1142811243 0.959618D+00 band 18 0.9571419483 1.1142811243 0.959618D+00 band 19 1.0777169852 1.1460815247 0.403823D-01 band 20 1.0777169852 1.1460815247 0.403823D-01 band 21 1.1209741732 1.1474522586 0.000000D+00 band 22 1.1209741732 1.1474522586 0.000000D+00 band 23 1.1748089059 1.2064152965 0.000000D+00 band 24 1.1748089059 1.2064152965 0.000000D+00 band 25 1.1947505435 1.2295354777 0.000000D+00 band 26 1.1947505435 1.2295354777 0.000000D+00 band 27 1.2060745775 1.2539286308 0.000000D+00 band 28 1.2060745775 1.2539286308 0.000000D+00 band 29 1.2320817711 1.3549440427 0.000000D+00 band 30 1.2320817711 1.3549440427 0.000000D+00 band 31 1.2882245244 1.4746872725 0.000000D+00 band 32 1.2882245244 1.4746872725 0.000000D+00 band 33 1.3347610105 1.4996328135 0.000000D+00 band 34 1.3347610105 1.4996328135 0.000000D+00 band 35 1.4031902518 1.4983927687 0.000000D+00 band 36 1.4031902518 1.4983927687 0.000000D+00 band 37 1.4080685070 1.4951293978 0.000000D+00 band 38 1.4080685070 1.4951293978 0.000000D+00 band 39 1.4224806452 1.4913637069 0.000000D+00 band 40 1.4224806452 1.4913637069 0.000000D+00 band 41 1.4243813944 1.4865055791 0.000000D+00 band 42 1.4243813944 1.4865055791 0.000000D+00 eseper below EF 0.500000000000000 eseper minimum gap 5.000000000000000E-002 Energy to separate semicore and valence states: 0.600291691131848 :NLDA : NUMBER OF ELECTRONS = 18.000 :FLDA : F E R M I - ENERGY = 1.59838 wmist 35.9999999997995 Actual position of atom 1 is: 0.000000 0.000000 0.000000 Actual position of atom 2 is: 0.500000 0.500000 0.500000 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 1 1 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 2 2 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 3 3 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 4 4 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 5 5 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 6 6 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 7 7 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 8 8 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 9 9 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 10 10 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 11 11 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 12 12 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 13 13 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 14 14 cixdim( 1)=14 noccur( 1, 1)= 6 noccur( 2, 1)= 8 iSx( 1, 1)= 1 iSx( 2, 1)= 2 iSx( 3, 1)= 3 iSx( 4, 1)= 4 iSx( 5, 1)= 5 iSx( 6, 1)= 6 iSx( 7, 1)= 7 iSx( 8, 1)= 8 iSx( 9, 1)= 9 iSx(10, 1)= 10 iSx(11, 1)= 11 iSx(12, 1)= 12 iSx(13, 1)= 13 iSx(14, 1)= 14 nindo( 1)= 14 CF for iorb1= 1 iorb2= 1 0.92582010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.37796447 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.84515425 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.53452248 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.75592895 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.65465367 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.65465367 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.75592895 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.53452248 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.84515425 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.37796447 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.92582010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.37796447 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.92582010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.53452248 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.84515425 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.65465367 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.75592895 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.75592895 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.65465367 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.84515425 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.53452248 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.92582010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.37796447 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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 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 0.30 -0.19 0.75 0.84 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 0.516385E+00 0.525699E+00 0.762634E-01 -0.239774E+00 0.824273E-01 6 6 6 0 0.516385E+00 0.525699E+00 0.762634E-01 -0.239774E+00 0.824273E-01 6 6 6 1 0.219110E+00 -0.328115E+00 -0.248204E+00 -0.376441E+00 0.986046E-01 4 4 4 1 0.219110E+00 -0.328115E+00 -0.248204E+00 -0.376441E+00 0.986046E-01 4 4 4 2 -0.490912E+00 0.259505E-04 0.116701E+00 0.333912E+00 0.202863E-01 3 3 3 2 -0.490912E+00 0.259505E-04 0.116701E+00 0.333912E+00 0.202863E-01 3 3 3 3 -0.306260E+00 0.214072E-02 0.386583E+00 0.532609E+00 0.307097E+00 1 1 1 3 -0.306260E+00 0.214072E-02 0.386583E+00 0.532609E+00 0.307097E+00 1 1 1 4 0.781679E+00 0.106464E+01 -0.507943E-01 -0.278870E+00 0.344758E-02 0 0 0 4 0.781679E+00 0.106464E+01 -0.507943E-01 -0.278870E+00 0.344758E-02 0 0 0 5 0.885387E+00 0.163127E+01 -0.344357E-01 -0.248568E+00 0.120619E-02 0 0 0 5 0.885387E+00 0.163127E+01 -0.344357E-01 -0.248568E+00 0.120619E-02 0 0 0 6 0.967410E+00 0.221284E+01 -0.265829E-01 -0.230226E+00 0.611685E-03 0 0 0 6 0.967410E+00 0.221284E+01 -0.265829E-01 -0.230226E+00 0.611685E-03 0 0 0 7 0.103940E+01 0.282486E+01 -0.216176E-01 -0.216432E+00 0.356666E-03 0 0 0 7 0.103940E+01 0.282486E+01 -0.216176E-01 -0.216432E+00 0.356666E-03 0 0 0 8 0.110500E+01 0.347014E+01 -0.181355E-01 -0.205267E+00 0.225721E-03 0 0 0 8 0.110500E+01 0.347014E+01 -0.181355E-01 -0.205267E+00 0.225721E-03 0 0 0 0 -0.149018E+00 0.217068E+00 0 5 0 LO COEFFICIENT: l,A,B,C 0 0.45743 -3.09731 0.00000 LO COEFFICIENT: l,A,B,C 0 0.24739 0.00000 0.85729 1 0.920520E-01 -0.495934E+00 0 4 0 LO COEFFICIENT: l,A,B,C 1 0.96366 0.85070 0.00000 LO COEFFICIENT: l,A,B,C 1 0.71291 0.00000 -1.69692 LO COEFFICIENT: l,A,B,C 2 0.85782 3.60848 0.00000 LO COEFFICIENT: l,A,B,C 3 0.91565 0.72540 0.00000 :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 -0.38 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 -0.477844E+00 0.705751E-03 0.216132E+00 0.436018E+00 0.663478E-01 1 1 1 0 -0.477844E+00 0.705751E-03 0.216132E+00 0.436018E+00 0.663478E-01 1 1 1 1 0.496103E+00 0.140846E-01 -0.217847E+00 -0.426475E+00 0.750696E-01 0 0 0 1 0.496103E+00 0.140846E-01 -0.217847E+00 -0.426475E+00 0.750696E-01 0 0 0 2 0.776263E+00 0.622885E+00 -0.735379E-01 -0.327605E+00 0.579648E-02 0 0 0 2 0.776263E+00 0.622885E+00 -0.735379E-01 -0.327605E+00 0.579648E-02 0 0 0 3 0.906630E+00 0.118412E+01 -0.481690E-01 -0.292882E+00 0.198188E-02 0 0 0 3 0.906630E+00 0.118412E+01 -0.481690E-01 -0.292882E+00 0.198188E-02 0 0 0 4 0.101195E+01 0.180320E+01 -0.356688E-01 -0.269588E+00 0.919848E-03 0 0 0 4 0.101195E+01 0.180320E+01 -0.356688E-01 -0.269588E+00 0.919848E-03 0 0 0 5 0.110477E+01 0.248441E+01 -0.280137E-01 -0.251713E+00 0.495041E-03 0 0 0 5 0.110477E+01 0.248441E+01 -0.280137E-01 -0.251713E+00 0.495041E-03 0 0 0 6 0.118933E+01 0.322523E+01 -0.228295E-01 -0.237200E+00 0.292429E-03 0 0 0 6 0.118933E+01 0.322523E+01 -0.228295E-01 -0.237200E+00 0.292429E-03 0 0 0 7 0.126776E+01 0.402229E+01 -0.190975E-01 -0.225031E+00 0.184547E-03 0 0 0 7 0.126776E+01 0.402229E+01 -0.190975E-01 -0.225031E+00 0.184547E-03 0 0 0 8 0.134133E+01 0.487242E+01 -0.162949E-01 -0.214603E+00 0.122456E-03 0 0 0 8 0.134133E+01 0.487242E+01 -0.162949E-01 -0.214603E+00 0.122456E-03 0 0 0 0 -0.215384E+00 0.409044E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.86897 1.92120 0.00000 LO COEFFICIENT: l,A,B,C 0 0.76738 0.00000 -1.70248 LO COEFFICIENT: l,A,B,C 1 0.84840 1.93206 0.00000 pr_proc= 5 tot-k= 72 pr_proc= 5 tot-k= 72 :NOE : NUMBER OF ELECTRONS = 18.000 :FER : F E R M I - ENERGY = 1.00445 max k indices: 6 6 6 n,iff1,iff2,iff3 259 30 30 30 pr_proc= 5 tot-k= 72 0 TOTAL CHARGE INSIDE SPHERE 1: 10.489427 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0472 5.2614 0.7749 2.3964 0.0000 0.0000 0.0000 0.4036 0.3916 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: 1.9652 -2.0293 4.9874 -0.2930 0.0948 0.3260 0.0325 0.3637 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: 0.0820 0.7831 0.2739 0.8891 0.6801 0.8795 2.3638 1.0546 0 TOTAL CHARGE INSIDE SPHERE 2: 4.372940 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5331 2.6977 0.1076 0.0254 0.0000 0.0000 0.0000 0.0664 0.0701 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: 1.4760 0.2946 0.1779 -0.1068 0.0415 -0.2302 0.0118 -0.3160 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: 0.0570 0.8739 2.5197 0.8630 0.0661 0.9856 0.0136 0.9728 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): 0.1 0.1 ilm-1 loop (cpu): 0.0 ilm-2 loop (cpu): 0.1 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): 0.1 0.2 dmft chemical pot (cpu,wall): 5.6 5.7 dmft transformation(cpu,wall): 0.0 0.0 dmft exact-diag (cpu,wall): 2.4 2.4 interstitial charge(cpu,wall): 0.5 0.5 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.000000 SUM OF EIGENVALUES: 4.480834 292 FOURIER COEFFICIENTS CALCULATED LARGEST COMPONENTS: 7 7 7 =====>>> CPU TIME SUMMARY TOTAL : 8.9 ... 100. PERCENT PART FERMI : 0.1 ... 1. PERCENT PART CLM : 8.8 ... 99. PERCENT PART FOURIR : 0.0 ... 0. PERCENT =====>>> WALL TIME SUMMARY TOTAL : ******** ... 100. PERCENT PART FERMI : 0.1 ... 0. PERCENT PART CLM : ******** ... 100. PERCENT PART FOURIR : 0.0 ... 0. PERCENT