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 = URu2Si2 LATTICE = B LATTICE CONSTANTS ARE = 7.7932000 7.7932000 18.0594000 NUMBER OF ATOMS IN UNITCELL = 3 MODE OF CALCULATION IS = RELA TYPE OF COORDINATES IN DSPLIT= generate new recprlist KXMAX,KYMAX,KZMAX 17 17 17 1193 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 1193 KVEC( 1) = 0 0 0 0.0000 1 KVEC( 2) = 0 0 -2 0.6958 2 KVEC( 3) = 0 -1 -1 0.8781 8 KVEC( 4) = 1 -1 0 1.1402 4 KVEC( 5) = 0 -1 -3 1.3189 8 KVEC( 6) = 1 -1 -2 1.3358 8 KVEC( 7) = 0 0 -4 1.3917 2 KVEC( 8) = 0 -2 0 1.6125 4 KVEC( 9) = 0 -2 -2 1.7562 8 KVEC( 10) = 1 -1 -4 1.7991 8 KVEC( 11) = 1 -2 -1 1.8361 16 KVEC( 12) = 0 -1 -5 1.9173 8 KVEC( 13) = 1 -2 -3 2.0832 16 KVEC( 14) = 0 0 -6 2.0875 2 KVEC( 15) = 0 -2 -4 2.1300 8 KVEC( 16) = 2 -2 0 2.2804 4 KVEC( 17) = 1 -1 -6 2.3786 8 KVEC( 18) = 2 -2 -2 2.3842 8 KVEC( 19) = 0 -3 -1 2.4436 8 KVEC( 20) = 1 -2 -5 2.5053 16 KVEC( 21) = 1 -3 0 2.5496 8 KVEC( 22) = 0 -1 -7 2.5654 8 KVEC( 23) = 0 -3 -3 2.6343 8 KVEC( 24) = 0 -2 -6 2.6378 8 KVEC( 25) = 1 -3 -2 2.6428 16 KVEC( 26) = 2 -2 -4 2.6715 8 KVEC( 27) = 0 0 -8 2.7833 2 KVEC( 28) = 1 -3 -4 2.9046 16 KVEC( 29) = 2 -3 -1 2.9277 16 KVEC( 30) = 0 -3 -5 2.9793 8 KVEC( 31) = 1 -1 -8 3.0078 8 KVEC( 32) = 1 -2 -7 3.0301 16 KVEC( 33) = 2 -3 -3 3.0886 16 KVEC( 34) = 2 -2 -6 3.0916 8 KVEC( 35) = 0 -2 -8 3.2167 8 KVEC( 36) = 0 -4 0 3.2250 4 KVEC( 37) = 0 -1 -9 3.2334 8 KVEC( 38) = 1 -3 -6 3.2951 16 KVEC( 39) = 0 -4 -2 3.2992 8 KVEC( 40) = 1 -4 -1 3.3424 16 KVEC( 41) = 2 -3 -5 3.3877 16 KVEC( 42) = 3 -3 0 3.4206 4 KVEC( 43) = 0 -3 -7 3.4324 8 KVEC( 44) = 0 0 -10 3.4792 2 KVEC( 45) = 1 -4 -3 3.4842 16 KVEC( 46) = 3 -3 -2 3.4906 8 KVEC( 47) = 0 -4 -4 3.5124 8 KVEC( 48) = 2 -2 -8 3.5982 8 KVEC( 49) = 2 -4 0 3.6056 8 KVEC( 50) = 1 -2 -9 3.6132 16 KVEC( 51) = 1 -1 -10 3.6612 8 KVEC( 52) = 2 -4 -2 3.6721 16 KVEC( 53) = 3 -3 -4 3.6929 8 KVEC( 54) = 1 -4 -5 3.7519 16 KVEC( 55) = 1 -3 -8 3.7745 16 KVEC( 56) = 2 -3 -7 3.7923 16 KVEC( 57) = 0 -2 -10 3.8347 8 KVEC( 58) = 0 -4 -6 3.8416 8 KVEC( 59) = 2 -4 -4 3.8649 16 KVEC( 60) = 0 -1 -11 3.9111 8 KVEC( 61) = 0 -3 -9 3.9566 8 KVEC( 62) = 3 -3 -6 4.0073 8 KVEC( 63) = 3 -4 -1 4.0462 16 KVEC( 64) = 0 -5 -1 4.0462 8 KVEC( 65) = 1 -5 0 4.1110 8 KVEC( 66) = 1 -4 -7 4.1209 16 KVEC( 67) = 2 -2 -10 4.1599 8 KVEC( 68) = 3 -4 -3 4.1641 16 KVEC( 69) = 0 -5 -3 4.1641 8 KVEC( 70) = 2 -4 -6 4.1663 16 KVEC( 71) = 1 -5 -2 4.1695 16 KVEC( 72) = 0 0 -12 4.1750 2 KVEC( 73) = 1 -2 -11 4.2305 16 KVEC( 74) = 0 -4 -8 4.2600 8 KVEC( 75) = 2 -3 -9 4.2726 16 KVEC( 76) = 1 -3 -10 4.3133 16 KVEC( 77) = 1 -1 -12 4.3279 8 KVEC( 78) = 1 -5 -4 4.3402 16 KVEC( 79) = 2 -5 -1 4.3556 16 KVEC( 80) = 3 -4 -5 4.3905 16 KVEC( 81) = 0 -5 -5 4.3905 8 KVEC( 82) = 3 -3 -8 4.4099 8 KVEC( 83) = 2 -5 -3 4.4654 16 KVEC( 84) = 0 -2 -12 4.4756 8 KVEC( 85) = 0 -3 -11 4.5273 8 KVEC( 86) = 2 -4 -8 4.5549 16 KVEC( 87) = 4 -4 0 4.5608 4 KVEC( 88) = 1 -4 -9 4.5667 16 KVEC( 89) = 0 -1 -13 4.5942 8 KVEC( 90) = 1 -5 -6 4.6107 16 KVEC( 91) = 4 -4 -2 4.6136 8 KVEC( 92) = 2 -5 -5 4.6773 16 KVEC( 93) = 3 -5 0 4.7011 8 KVEC( 94) = 3 -4 -7 4.7098 16 KVEC( 95) = 0 -5 -7 4.7098 8 KVEC( 96) = 0 -4 -10 4.7439 8 KVEC( 97) = 3 -5 -2 4.7524 16 KVEC( 98) = 2 -2 -12 4.7572 8 KVEC( 99) = 4 -4 -4 4.7684 8 KVEC( 100) = 2 -3 -11 4.8059 16 KVEC( 101) = 0 -6 0 4.8374 4 KVEC( 102) = 1 -2 -13 4.8690 16 KVEC( 103) = 0 0 -14 4.8708 2 KVEC( 104) = 3 -3 -10 4.8790 8 KVEC( 105) = 0 -6 -2 4.8872 8 KVEC( 106) = 1 -3 -12 4.8919 16 KVEC( 107) = 3 -5 -4 4.9028 16 KVEC( 108) = 1 -6 -1 4.9165 16 KVEC( 109) = 1 -5 -8 4.9646 16 KVEC( 110) = 2 -5 -7 4.9781 16 KVEC( 111) = 1 -1 -14 5.0025 8 KVEC( 112) = 2 -4 -10 5.0105 16 KVEC( 113) = 1 -6 -3 5.0140 16 KVEC( 114) = 4 -4 -6 5.0158 8 KVEC( 115) = 0 -6 -4 5.0336 8 KVEC( 116) = 1 -4 -11 5.0692 16 KVEC( 117) = 2 -6 0 5.0991 8 KVEC( 118) = 3 -4 -9 5.1044 16 KVEC( 119) = 0 -5 -9 5.1044 8 KVEC( 120) = 0 -3 -13 5.1290 8 KVEC( 121) = 0 -2 -14 5.1308 8 KVEC( 122) = 3 -5 -6 5.1438 16 KVEC( 123) = 2 -6 -2 5.1464 16 KVEC( 124) = 4 -5 -1 5.1742 16 KVEC( 125) = 1 -6 -5 5.2036 16 KVEC( 126) = 4 -5 -3 5.2669 16 KVEC( 127) = 0 -6 -6 5.2686 8 KVEC( 128) = 0 -4 -12 5.2755 8 KVEC( 129) = 0 -1 -15 5.2807 8 KVEC( 130) = 2 -6 -4 5.2856 16 KVEC( 131) = 4 -4 -8 5.3430 8 KVEC( 132) = 2 -5 -9 5.3531 16 KVEC( 133) = 2 -3 -13 5.3765 16 KVEC( 134) = 2 -2 -14 5.3782 8 KVEC( 135) = 1 -5 -10 5.3857 16 KVEC( 136) = 3 -3 -12 5.3973 8 KVEC( 137) = 3 -6 -1 5.4196 16 KVEC( 138) = 4 -5 -5 5.4477 16 KVEC( 139) = 3 -5 -8 5.4633 16 KVEC( 140) = 1 -6 -7 5.4756 16 KVEC( 141) = 1 -3 -14 5.4978 16 KVEC( 142) = 3 -6 -3 5.5082 16 KVEC( 143) = 2 -6 -6 5.5099 16 KVEC( 144) = 2 -4 -12 5.5164 16 KVEC( 145) = 1 -2 -15 5.5214 16 KVEC( 146) = 3 -4 -11 5.5585 16 KVEC( 147) = 0 -5 -11 5.5585 8 KVEC( 148) = 0 0 -16 5.5667 2 KVEC( 149) = 0 -6 -8 5.5810 8 KVEC( 150) = 1 -4 -13 5.6131 16 KVEC( 151) = 0 -7 -1 5.6544 8 KVEC( 152) = 3 -6 -5 5.6813 16 KVEC( 153) = 1 -1 -16 5.6823 8 KVEC( 154) = 5 -5 0 5.7010 4 KVEC( 155) = 1 -7 0 5.7010 8 KVEC( 156) = 4 -5 -7 5.7081 16 KVEC( 157) = 4 -4 -10 5.7363 8 KVEC( 158) = 0 -7 -3 5.7394 8 KVEC( 159) = 5 -5 -2 5.7433 8 KVEC( 160) = 1 -7 -2 5.7433 16 KVEC( 161) = 0 -3 -15 5.7520 8 KVEC( 162) = 2 -5 -11 5.7877 16 KVEC( 163) = 0 -2 -16 5.7955 8 KVEC( 164) = 2 -6 -8 5.8093 16 KVEC( 165) = 4 -6 0 5.8139 8 KVEC( 166) = 1 -6 -9 5.8186 16 KVEC( 167) = 0 -4 -14 5.8417 8 KVEC( 168) = 3 -5 -10 5.8485 16 KVEC( 169) = 4 -6 -2 5.8554 16 KVEC( 170) = 1 -5 -12 5.8593 16 KVEC( 171) = 5 -5 -4 5.8684 8 KVEC( 172) = 1 -7 -4 5.8684 16 KVEC( 173) = 2 -7 -1 5.8798 16 KVEC( 174) = 0 -7 -5 5.9057 8 KVEC( 175) = 3 -6 -7 5.9315 16 KVEC( 176) = 3 -3 -14 5.9519 8 KVEC( 177) = 0 -6 -10 5.9586 8 KVEC( 178) = 2 -7 -3 5.9616 16 KVEC( 179) = 0 -1 -17 5.9693 8 KVEC( 180) = 2 -3 -15 5.9738 16 KVEC( 181) = 4 -6 -4 5.9781 16 KVEC( 182) = 2 -2 -16 6.0157 8 KVEC( 183) = 4 -5 -9 6.0379 16 KVEC( 184) = 3 -4 -13 6.0587 16 KVEC( 185) = 0 -5 -13 6.0587 8 KVEC( 186) = 2 -4 -14 6.0602 16 KVEC( 187) = 5 -5 -6 6.0711 8 KVEC( 188) = 1 -7 -6 6.0711 16 KVEC( 189) = 2 -7 -5 6.1219 16 KVEC( 190) = 1 -3 -16 6.1228 16 KVEC( 191) = 3 -7 0 6.1401 8 KVEC( 192) = 0 -7 -7 6.1467 8 KVEC( 193) = 2 -6 -10 6.1730 16 KVEC( 194) = 4 -6 -6 6.1773 16 KVEC( 195) = 3 -7 -2 6.1794 16 KVEC( 196) = 4 -4 -12 6.1832 8 KVEC( 197) = 1 -2 -17 6.1833 16 KVEC( 198) = 1 -4 -15 6.1876 16 KVEC( 199) = 1 -6 -11 6.2207 16 KVEC( 200) = 3 -6 -9 6.2495 16 KVEC( 201) = 0 0 -18 6.2625 2 KVEC( 202) = 2 -5 -13 6.2696 16 KVEC( 203) = 3 -5 -12 6.2874 16 KVEC( 204) = 3 -7 -4 6.2959 16 KVEC( 205) = 5 -6 -1 6.3065 16 KVEC( 206) = 5 -5 -8 6.3441 8 KVEC( 207) = 1 -7 -8 6.3441 16 KVEC( 208) = 2 -7 -7 6.3547 16 KVEC( 209) = 1 -1 -18 6.3655 8 KVEC( 210) = 1 -5 -14 6.3738 16 KVEC( 211) = 5 -6 -3 6.3828 16 KVEC( 212) = 0 -6 -12 6.3900 8 KVEC( 213) = 0 -3 -17 6.3900 8 KVEC( 214) = 4 -5 -11 6.4263 16 KVEC( 215) = 0 -4 -16 6.4334 8 KVEC( 216) = 4 -6 -8 6.4458 16 KVEC( 217) = 0 -8 0 6.4499 4 KVEC( 218) = 0 -7 -9 6.4541 8 KVEC( 219) = 0 -2 -18 6.4668 8 KVEC( 220) = 3 -7 -6 6.4853 16 KVEC( 221) = 0 -8 -2 6.4873 8 KVEC( 222) = 4 -7 -1 6.5094 16 KVEC( 223) = 1 -8 -1 6.5094 16 KVEC( 224) = 5 -6 -5 6.5328 16 KVEC( 225) = 3 -3 -16 6.5336 8 KVEC( 226) = 4 -7 -3 6.5834 16 KVEC( 227) = 1 -8 -3 6.5834 16 KVEC( 228) = 2 -6 -12 6.5903 16 KVEC( 229) = 2 -3 -17 6.5904 16 KVEC( 230) = 3 -4 -15 6.5944 16 KVEC( 231) = 0 -5 -15 6.5944 8 KVEC( 232) = 0 -8 -4 6.5983 8 KVEC( 233) = 3 -6 -11 6.6255 16 KVEC( 234) = 2 -4 -16 6.6324 16 KVEC( 235) = 2 -8 0 6.6484 8 KVEC( 236) = 2 -7 -9 6.6525 16 KVEC( 237) = 0 -1 -19 6.6594 8 KVEC( 238) = 2 -2 -18 6.6648 8 KVEC( 239) = 1 -6 -13 6.6714 16 KVEC( 240) = 4 -4 -14 6.6728 8 KVEC( 241) = 5 -5 -10 6.6788 8 KVEC( 242) = 1 -7 -10 6.6788 16 KVEC( 243) = 2 -8 -2 6.6847 16 KVEC( 244) = 4 -7 -5 6.7289 16 KVEC( 245) = 1 -8 -5 6.7289 16 KVEC( 246) = 3 -7 -8 6.7415 16 KVEC( 247) = 5 -6 -7 6.7515 16 KVEC( 248) = 1 -3 -18 6.7616 16 KVEC( 249) = 3 -5 -14 6.7695 16 KVEC( 250) = 4 -6 -10 6.7754 16 KVEC( 251) = 0 -8 -6 6.7793 8 KVEC( 252) = 1 -4 -17 6.7848 16 KVEC( 253) = 2 -5 -15 6.7887 16 KVEC( 254) = 2 -8 -4 6.7925 16 KVEC( 255) = 0 -7 -11 6.8189 8 KVEC( 256) = 6 -6 0 6.8412 4 KVEC( 257) = 1 -2 -19 6.8519 16 KVEC( 258) = 4 -5 -13 6.8635 16 KVEC( 259) = 0 -6 -14 6.8648 8 KVEC( 260) = 6 -6 -2 6.8765 8 KVEC( 261) = 3 -8 -1 6.8973 16 KVEC( 262) = 1 -5 -16 6.9202 16 KVEC( 263) = 5 -7 0 6.9355 8 KVEC( 264) = 4 -7 -7 6.9414 16 KVEC( 265) = 1 -8 -7 6.9414 16 KVEC( 266) = 0 0 -20 6.9584 2 KVEC( 267) = 3 -8 -3 6.9671 16 KVEC( 268) = 2 -8 -6 6.9684 16 KVEC( 269) = 5 -7 -2 6.9704 16 KVEC( 270) = 6 -6 -4 6.9813 8 KVEC( 271) = 2 -7 -11 7.0070 16 KVEC( 272) = 0 -8 -8 7.0248 8 KVEC( 273) = 5 -6 -9 7.0325 16 KVEC( 274) = 0 -3 -19 7.0390 8 KVEC( 275) = 0 -4 -18 7.0441 8 KVEC( 276) = 3 -6 -13 7.0504 16 KVEC( 277) = 1 -1 -20 7.0512 8 KVEC( 278) = 2 -6 -14 7.0517 16 KVEC( 279) = 3 -7 -10 7.0573 16 KVEC( 280) = 5 -5 -12 7.0662 8 KVEC( 281) = 1 -7 -12 7.0662 16 KVEC( 282) = 5 -7 -4 7.0738 16 KVEC( 283) = 3 -8 -5 7.1048 16 KVEC( 284) = 3 -3 -18 7.1358 8 KVEC( 285) = 0 -2 -20 7.1427 8 KVEC( 286) = 6 -6 -6 7.1526 8 KVEC( 287) = 4 -6 -12 7.1576 16 KVEC( 288) = 3 -4 -17 7.1577 16 KVEC( 289) = 0 -5 -17 7.1577 8 KVEC( 290) = 1 -6 -15 7.1614 16 KVEC( 291) = 4 -4 -16 7.1964 8 KVEC( 292) = 2 -8 -8 7.2075 16 KVEC( 293) = 4 -8 0 7.2112 8 KVEC( 294) = 4 -7 -9 7.2150 16 KVEC( 295) = 1 -8 -9 7.2150 16 KVEC( 296) = 2 -3 -19 7.2214 16 KVEC( 297) = 2 -4 -18 7.2263 16 KVEC( 298) = 0 -7 -13 7.2324 8 KVEC( 299) = 5 -7 -6 7.2429 16 KVEC( 300) = 4 -8 -2 7.2447 16 KVEC( 301) = 0 -9 -1 7.2645 8 KVEC( 302) = 3 -5 -16 7.2862 16 KVEC( 303) = 1 -9 0 7.3008 8 KVEC( 304) = 3 -8 -7 7.3064 16 KVEC( 305) = 2 -2 -20 7.3225 8 KVEC( 306) = 0 -8 -10 7.3284 8 KVEC( 307) = 0 -9 -3 7.3308 8 KVEC( 308) = 1 -9 -2 7.3339 16 KVEC( 309) = 2 -5 -17 7.3371 16 KVEC( 310) = 4 -5 -15 7.3407 16 KVEC( 311) = 4 -8 -4 7.3443 16 KVEC( 312) = 0 -1 -21 7.3506 8 KVEC( 313) = 5 -6 -11 7.3687 16 KVEC( 314) = 0 -6 -16 7.3749 8 KVEC( 315) = 6 -6 -8 7.3857 8 KVEC( 316) = 1 -4 -19 7.3992 16 KVEC( 317) = 2 -7 -13 7.4100 16 KVEC( 318) = 1 -3 -20 7.4107 16 KVEC( 319) = 3 -7 -12 7.4251 16 KVEC( 320) = 1 -9 -4 7.4323 16 KVEC( 321) = 6 -7 -1 7.4413 16 KVEC( 322) = 2 -9 -1 7.4413 16 KVEC( 323) = 0 -9 -5 7.4618 8 KVEC( 324) = 5 -7 -8 7.4732 16 KVEC( 325) = 1 -5 -18 7.4913 16 KVEC( 326) = 5 -5 -14 7.4984 8 KVEC( 327) = 1 -7 -14 7.4984 16 KVEC( 328) = 2 -8 -10 7.5037 16 KVEC( 329) = 6 -7 -3 7.5061 16 KVEC( 330) = 2 -9 -3 7.5061 16 KVEC( 331) = 4 -8 -6 7.5073 16 KVEC( 332) = 3 -6 -15 7.5158 16 KVEC( 333) = 1 -2 -21 7.5254 16 KVEC( 334) = 4 -7 -11 7.5431 16 KVEC( 335) = 1 -8 -11 7.5431 16 KVEC( 336) = 2 -6 -16 7.5491 16 KVEC( 337) = 3 -8 -9 7.5668 16 KVEC( 338) = 4 -6 -14 7.5846 16 KVEC( 339) = 1 -9 -6 7.5934 16 KVEC( 340) = 5 -8 -1 7.6140 16 KVEC( 341) = 6 -7 -5 7.6340 16 KVEC( 342) = 2 -9 -5 7.6340 16 KVEC( 343) = 3 -9 0 7.6487 8 KVEC( 344) = 0 -9 -7 7.6540 8 KVEC( 345) = 0 0 -22 7.6542 2 KVEC( 346) = 0 -4 -20 7.6694 8 KVEC( 347) = 6 -6 -10 7.6750 8 KVEC( 348) = 5 -8 -3 7.6773 16 KVEC( 349) = 3 -9 -2 7.6802 16 KVEC( 350) = 0 -8 -12 7.6832 8 KVEC( 351) = 1 -6 -17 7.6833 16 KVEC( 352) = 0 -7 -15 7.6868 8 KVEC( 353) = 0 -3 -21 7.6962 8 KVEC( 354) = 4 -8 -8 7.7297 16 KVEC( 355) = 1 -1 -22 7.7386 8 KVEC( 356) = 3 -4 -19 7.7426 16 KVEC( 357) = 0 -5 -19 7.7426 8 KVEC( 358) = 4 -4 -18 7.7472 8 KVEC( 359) = 5 -6 -13 7.7530 16 KVEC( 360) = 3 -3 -20 7.7537 8 KVEC( 361) = 5 -7 -10 7.7593 16 KVEC( 362) = 3 -9 -4 7.7742 16 KVEC( 363) = 5 -8 -5 7.8024 16 KVEC( 364) = 1 -9 -8 7.8134 16 KVEC( 365) = 6 -7 -7 7.8220 16 KVEC( 366) = 2 -9 -7 7.8220 16 KVEC( 367) = 0 -2 -22 7.8222 8 KVEC( 368) = 3 -5 -18 7.8307 16 KVEC( 369) = 2 -4 -20 7.8370 16 KVEC( 370) = 3 -7 -14 7.8375 16 KVEC( 371) = 2 -8 -12 7.8506 16 KVEC( 372) = 4 -5 -17 7.8507 16 KVEC( 373) = 2 -7 -15 7.8541 16 KVEC( 374) = 2 -3 -21 7.8633 16 KVEC( 375) = 3 -8 -11 7.8802 16 KVEC( 376) = 0 -9 -9 7.9029 8 KVEC( 377) = 2 -5 -19 7.9088 16 KVEC( 378) = 0 -6 -18 7.9133 8 KVEC( 379) = 4 -7 -13 7.9189 16 KVEC( 380) = 1 -8 -13 7.9189 16 KVEC( 381) = 3 -9 -6 7.9284 16 KVEC( 382) = 4 -9 -1 7.9482 16 KVEC( 383) = 5 -5 -16 7.9680 8 KVEC( 384) = 1 -7 -16 7.9680 16 KVEC( 385) = 7 -7 0 7.9814 4 KVEC( 386) = 5 -8 -7 7.9864 16 KVEC( 387) = 2 -2 -22 7.9867 8 KVEC( 388) = 4 -8 -10 8.0066 16 KVEC( 389) = 4 -9 -3 8.0088 16 KVEC( 390) = 7 -7 -2 8.0116 8 KVEC( 391) = 6 -6 -12 8.0145 8 KVEC( 392) = 3 -6 -17 8.0146 16 KVEC( 393) = 1 -4 -21 8.0270 16 KVEC( 394) = 0 -1 -23 8.0426 8 KVEC( 395) = 4 -6 -16 8.0492 16 KVEC( 396) = 6 -8 0 8.0624 8 KVEC( 397) = 0 -10 0 8.0624 4 KVEC( 398) = 6 -7 -9 8.0658 16 KVEC( 399) = 2 -9 -9 8.0658 16 KVEC( 400) = 1 -3 -22 8.0676 16 KVEC( 401) = 2 -6 -18 8.0759 16 KVEC( 402) = 1 -5 -20 8.0820 16 KVEC( 403) = 0 -8 -14 8.0825 8 KVEC( 404) = 1 -9 -10 8.0874 16 KVEC( 405) = 6 -8 -2 8.0924 16 KVEC( 406) = 0 -10 -2 8.0924 8 KVEC( 407) = 5 -7 -12 8.0952 16 KVEC( 408) = 7 -7 -4 8.1018 8 KVEC( 409) = 1 -10 -1 8.1101 16 KVEC( 410) = 4 -9 -5 8.1289 16 KVEC( 411) = 3 -9 -8 8.1393 16 KVEC( 412) = 1 -10 -3 8.1696 16 KVEC( 413) = 0 -7 -17 8.1752 8 KVEC( 414) = 5 -6 -15 8.1784 16 KVEC( 415) = 6 -8 -4 8.1816 16 KVEC( 416) = 0 -10 -4 8.1816 8 KVEC( 417) = 1 -2 -23 8.2027 16 KVEC( 418) = 0 -9 -11 8.2036 8 KVEC( 419) = 2 -10 0 8.2221 8 KVEC( 420) = 5 -8 -9 8.2254 16 KVEC( 421) = 1 -6 -19 8.2310 16 KVEC( 422) = 3 -8 -13 8.2407 16 KVEC( 423) = 2 -8 -14 8.2418 16 KVEC( 424) = 7 -7 -6 8.2498 8 KVEC( 425) = 2 -10 -2 8.2515 16 KVEC( 426) = 1 -10 -5 8.2872 16 KVEC( 427) = 3 -7 -16 8.2879 16 KVEC( 428) = 5 -9 0 8.3007 8 KVEC( 429) = 4 -9 -7 8.3056 16 KVEC( 430) = 0 -4 -22 8.3058 8 KVEC( 431) = 4 -4 -20 8.3198 8 KVEC( 432) = 6 -8 -6 8.3283 16 KVEC( 433) = 0 -10 -6 8.3283 8 KVEC( 434) = 5 -9 -2 8.3299 16 KVEC( 435) = 4 -8 -12 8.3326 16 KVEC( 436) = 2 -7 -17 8.3327 16 KVEC( 437) = 4 -7 -15 8.3359 16 KVEC( 438) = 1 -8 -15 8.3359 16 KVEC( 439) = 2 -10 -4 8.3390 16 KVEC( 440) = 3 -4 -21 8.3446 16 KVEC( 441) = 0 -5 -21 8.3446 8 KVEC( 442) = 0 0 -24 8.3500 2 KVEC( 443) = 0 -3 -23 8.3597 8 KVEC( 444) = 6 -7 -11 8.3605 16 KVEC( 445) = 2 -9 -11 8.3605 16 KVEC( 446) = 3 -3 -22 8.3837 8 KVEC( 447) = 4 -5 -19 8.3874 16 KVEC( 448) = 3 -5 -20 8.3976 16 KVEC( 449) = 6 -6 -14 8.3980 8 KVEC( 450) = 3 -9 -10 8.4028 16 KVEC( 451) = 1 -9 -12 8.4103 16 KVEC( 452) = 5 -9 -4 8.4166 16 KVEC( 453) = 3 -10 -1 8.4246 16 KVEC( 454) = 1 -1 -24 8.4275 8 KVEC( 455) = 7 -7 -8 8.4528 8 KVEC( 456) = 1 -10 -7 8.4607 16 KVEC( 457) = 2 -4 -22 8.4609 16 KVEC( 458) = 5 -5 -18 8.4688 8 KVEC( 459) = 1 -7 -18 8.4688 16 KVEC( 460) = 0 -6 -20 8.4746 8 KVEC( 461) = 5 -7 -14 8.4751 16 KVEC( 462) = 3 -10 -3 8.4819 16 KVEC( 463) = 2 -10 -6 8.4829 16 KVEC( 464) = 2 -5 -21 8.4990 16 KVEC( 465) = 0 -2 -24 8.5043 8 KVEC( 466) = 2 -3 -23 8.5138 16 KVEC( 467) = 5 -8 -11 8.5146 16 KVEC( 468) = 0 -8 -16 8.5199 8 KVEC( 469) = 6 -8 -8 8.5293 16 KVEC( 470) = 0 -10 -8 8.5293 8 KVEC( 471) = 4 -9 -9 8.5356 16 KVEC( 472) = 3 -6 -19 8.5410 16 KVEC( 473) = 4 -6 -18 8.5452 16 KVEC( 474) = 0 -9 -13 8.5504 8 KVEC( 475) = 5 -9 -6 8.5592 16 KVEC( 476) = 7 -8 -1 8.5775 16 KVEC( 477) = 3 -10 -5 8.5953 16 KVEC( 478) = 2 -6 -20 8.6267 16 KVEC( 479) = 7 -8 -3 8.6338 16 KVEC( 480) = 5 -6 -17 8.6391 16 KVEC( 481) = 3 -8 -15 8.6422 16 KVEC( 482) = 2 -2 -24 8.6558 8 KVEC( 483) = 1 -4 -23 8.6651 16 KVEC( 484) = 2 -8 -16 8.6712 16 KVEC( 485) = 2 -10 -8 8.6804 16 KVEC( 486) = 4 -10 0 8.6835 8 KVEC( 487) = 1 -10 -9 8.6866 16 KVEC( 488) = 1 -5 -22 8.6883 16 KVEC( 489) = 0 -7 -19 8.6919 8 KVEC( 490) = 6 -7 -13 8.7011 16 KVEC( 491) = 2 -9 -13 8.7011 16 KVEC( 492) = 4 -8 -14 8.7021 16 KVEC( 493) = 7 -7 -10 8.7067 8 KVEC( 494) = 4 -10 -2 8.7113 16 KVEC( 495) = 3 -9 -12 8.7139 16 KVEC( 496) = 6 -9 -1 8.7278 16 KVEC( 497) = 1 -3 -24 8.7306 16 KVEC( 498) = 0 -1 -25 8.7352 8 KVEC( 499) = 7 -8 -5 8.7452 16 KVEC( 500) = 5 -9 -8 8.7550 16 KVEC( 501) = 3 -10 -7 8.7626 16 KVEC( 502) = 3 -7 -18 8.7704 16 KVEC( 503) = 1 -9 -14 8.7765 16 KVEC( 504) = 6 -8 -10 8.7811 16 KVEC( 505) = 0 -10 -10 8.7811 8 KVEC( 506) = 6 -9 -3 8.7831 16 KVEC( 507) = 4 -7 -17 8.7883 16 KVEC( 508) = 1 -8 -17 8.7883 16 KVEC( 509) = 4 -10 -4 8.7943 16 KVEC( 510) = 1 -6 -21 8.7996 16 KVEC( 511) = 4 -9 -11 8.8147 16 KVEC( 512) = 6 -6 -16 8.8198 8 KVEC( 513) = 2 -7 -19 8.8402 16 KVEC( 514) = 5 -8 -13 8.8492 16 KVEC( 515) = 0 -11 -1 8.8755 8 KVEC( 516) = 1 -2 -25 8.8828 16 KVEC( 517) = 6 -9 -5 8.8926 16 KVEC( 518) = 5 -7 -16 8.8932 16 KVEC( 519) = 1 -11 0 8.9052 8 KVEC( 520) = 7 -8 -7 8.9098 16 KVEC( 521) = 4 -4 -22 8.9100 8 KVEC( 522) = 2 -10 -10 8.9279 16 KVEC( 523) = 0 -11 -3 8.9298 8 KVEC( 524) = 4 -10 -6 8.9309 16 KVEC( 525) = 1 -11 -2 8.9324 16 KVEC( 526) = 0 -9 -15 8.9380 8 KVEC( 527) = 4 -5 -21 8.9461 16 KVEC( 528) = 0 -4 -24 8.9512 8 KVEC( 529) = 3 -4 -23 8.9601 16 KVEC( 530) = 0 -5 -23 8.9601 8 KVEC( 531) = 1 -10 -11 8.9610 16 KVEC( 532) = 3 -10 -9 8.9809 16 KVEC( 533) = 3 -5 -22 8.9826 16 KVEC( 534) = 0 -8 -18 8.9900 8 KVEC( 535) = 5 -5 -20 8.9955 8 KVEC( 536) = 1 -7 -20 8.9955 16 KVEC( 537) = 5 -9 -10 9.0004 16 KVEC( 538) = 7 -7 -12 9.0074 8 KVEC( 539) = 1 -11 -4 9.0133 16 KVEC( 540) = 5 -10 -1 9.0207 16 KVEC( 541) = 2 -11 -1 9.0207 16 KVEC( 542) = 3 -3 -24 9.0235 8 KVEC( 543) = 0 -3 -25 9.0280 8 KVEC( 544) = 0 -11 -5 9.0376 8 KVEC( 545) = 0 0 -26 9.0459 2 KVEC( 546) = 6 -9 -7 9.0545 16 KVEC( 547) = 0 -6 -22 9.0547 8 KVEC( 548) = 4 -6 -20 9.0675 16 KVEC( 549) = 3 -9 -14 9.0679 16 KVEC( 550) = 5 -10 -3 9.0743 16 KVEC( 551) = 2 -11 -3 9.0743 16 KVEC( 552) = 6 -8 -12 9.0793 16 KVEC( 553) = 0 -10 -12 9.0793 8 KVEC( 554) = 3 -8 -17 9.0793 16 KVEC( 555) = 6 -7 -15 9.0823 16 KVEC( 556) = 2 -9 -15 9.0823 16 KVEC( 557) = 3 -6 -21 9.0902 16 KVEC( 558) = 2 -4 -24 9.0952 16 KVEC( 559) = 2 -5 -23 9.1041 16 KVEC( 560) = 4 -8 -16 9.1099 16 KVEC( 561) = 1 -1 -26 9.1174 8 KVEC( 562) = 4 -10 -8 9.1186 16 KVEC( 563) = 8 -8 0 9.1216 4 KVEC( 564) = 7 -8 -9 9.1245 16 KVEC( 565) = 5 -6 -19 9.1296 16 KVEC( 566) = 2 -8 -18 9.1335 16 KVEC( 567) = 4 -9 -13 9.1383 16 KVEC( 568) = 1 -11 -6 9.1466 16 KVEC( 569) = 8 -8 -2 9.1481 8 KVEC( 570) = 2 -3 -25 9.1709 16 KVEC( 571) = 5 -10 -5 9.1804 16 KVEC( 572) = 2 -11 -5 9.1804 16 KVEC( 573) = 1 -9 -16 9.1809 16 KVEC( 574) = 0 -2 -26 9.1885 8 KVEC( 575) = 7 -9 0 9.1925 8 KVEC( 576) = 3 -11 0 9.1925 8 KVEC( 577) = 0 -11 -7 9.1970 8 KVEC( 578) = 2 -6 -22 9.1971 16 KVEC( 579) = 7 -9 -2 9.2188 16 KVEC( 580) = 3 -11 -2 9.2188 16 KVEC( 581) = 2 -10 -12 9.2213 16 KVEC( 582) = 5 -8 -15 9.2243 16 KVEC( 583) = 8 -8 -4 9.2271 8 KVEC( 584) = 0 -7 -21 9.2322 8 KVEC( 585) = 3 -10 -11 9.2466 16 KVEC( 586) = 6 -9 -9 9.2659 16 KVEC( 587) = 4 -7 -19 9.2709 16 KVEC( 588) = 1 -8 -19 9.2709 16 KVEC( 589) = 6 -6 -18 9.2747 8 KVEC( 590) = 1 -10 -13 9.2795 16 KVEC( 591) = 3 -7 -20 9.2801 16 KVEC( 592) = 5 -9 -12 9.2916 16 KVEC( 593) = 7 -9 -4 9.2973 16 KVEC( 594) = 3 -11 -4 9.2973 16 KVEC( 595) = 1 -5 -24 9.3072 16 KVEC( 596) = 1 -4 -25 9.3115 16 KVEC( 597) = 2 -2 -26 9.3289 8 KVEC( 598) = 1 -11 -8 9.3300 16 KVEC( 599) = 5 -10 -7 9.3372 16 KVEC( 600) = 2 -11 -7 9.3372 16 KVEC( 601) = 5 -7 -18 9.3446 16 KVEC( 602) = 7 -7 -14 9.3503 8 KVEC( 603) = 4 -10 -10 9.3545 16 KVEC( 604) = 8 -8 -6 9.3574 8 KVEC( 605) = 0 -9 -17 9.3613 8 KVEC( 606) = 2 -7 -21 9.3719 16 KVEC( 607) = 1 -6 -23 9.3853 16 KVEC( 608) = 7 -8 -11 9.3861 16 KVEC( 609) = 1 -3 -26 9.3983 16 KVEC( 610) = 6 -10 0 9.4023 8 KVEC( 611) = 0 -11 -9 9.4052 8 KVEC( 612) = 6 -8 -14 9.4195 16 KVEC( 613) = 0 -10 -14 9.4195 8 KVEC( 614) = 7 -9 -6 9.4266 16 KVEC( 615) = 3 -11 -6 9.4266 16 KVEC( 616) = 6 -10 -2 9.4280 16 KVEC( 617) = 0 -1 -27 9.4283 8 KVEC( 618) = 4 -11 -1 9.4432 16 KVEC( 619) = 3 -9 -16 9.4599 16 KVEC( 620) = 0 -8 -20 9.4879 8 KVEC( 621) = 4 -11 -3 9.4943 16 KVEC( 622) = 6 -7 -17 9.4992 16 KVEC( 623) = 2 -9 -17 9.4992 16 KVEC( 624) = 4 -9 -15 9.5020 16 KVEC( 625) = 6 -10 -4 9.5047 16 KVEC( 626) = 4 -4 -24 9.5144 8 KVEC( 627) = 4 -5 -23 9.5228 16 KVEC( 628) = 6 -9 -11 9.5236 16 KVEC( 629) = 8 -8 -8 9.5368 8 KVEC( 630) = 5 -10 -9 9.5424 16 KVEC( 631) = 2 -11 -9 9.5424 16 KVEC( 632) = 5 -5 -22 9.5440 8 KVEC( 633) = 1 -7 -22 9.5440 16 KVEC( 634) = 3 -8 -19 9.5472 16 KVEC( 635) = 4 -8 -18 9.5510 16 KVEC( 636) = 3 -10 -13 9.5556 16 KVEC( 637) = 2 -10 -14 9.5565 16 KVEC( 638) = 1 -11 -10 9.5607 16 KVEC( 639) = 1 -2 -27 9.5652 16 KVEC( 640) = 3 -5 -24 9.5825 16 KVEC( 641) = 3 -4 -25 9.5867 16 KVEC( 642) = 0 -5 -25 9.5867 8 KVEC( 643) = 4 -11 -5 9.5958 16 KVEC( 644) = 0 -4 -26 9.6035 8 KVEC( 645) = 7 -9 -8 9.6047 16 KVEC( 646) = 3 -11 -8 9.6047 16 KVEC( 647) = 4 -6 -22 9.6119 16 KVEC( 648) = 1 -9 -18 9.6188 16 KVEC( 649) = 2 -8 -20 9.6239 16 KVEC( 650) = 5 -9 -14 9.6243 16 KVEC( 651) = 6 -10 -6 9.6312 16 KVEC( 652) = 4 -10 -12 9.6350 16 KVEC( 653) = 5 -8 -17 9.6351 16 KVEC( 654) = 1 -10 -15 9.6378 16 KVEC( 655) = 5 -6 -21 9.6454 16 KVEC( 656) = 0 -6 -24 9.6501 8 KVEC( 657) = 3 -6 -23 9.6584 16 KVEC( 658) = 0 -11 -11 9.6592 8 KVEC( 659) = 3 -3 -26 9.6710 8 KVEC( 660) = 0 -12 0 9.6749 4 KVEC( 661) = 7 -8 -13 9.6907 16 KVEC( 662) = 0 -12 -2 9.6999 8 KVEC( 663) = 0 -3 -27 9.7002 8 KVEC( 664) = 8 -9 -1 9.7146 16 KVEC( 665) = 1 -12 -1 9.7146 16 KVEC( 666) = 2 -5 -25 9.7214 16 KVEC( 667) = 7 -7 -16 9.7309 8 KVEC( 668) = 2 -4 -26 9.7380 16 KVEC( 669) = 0 0 -28 9.7417 2 KVEC( 670) = 5 -11 0 9.7418 8 KVEC( 671) = 4 -11 -7 9.7460 16 KVEC( 672) = 6 -6 -20 9.7581 8 KVEC( 673) = 8 -8 -10 9.7626 8 KVEC( 674) = 8 -9 -3 9.7644 16 KVEC( 675) = 1 -12 -3 9.7644 16 KVEC( 676) = 5 -11 -2 9.7666 16 KVEC( 677) = 0 -12 -4 9.7745 8 KVEC( 678) = 4 -7 -21 9.7792 16 KVEC( 679) = 1 -8 -21 9.7792 16 KVEC( 680) = 2 -6 -24 9.7839 16 KVEC( 681) = 0 -7 -23 9.7921 8 KVEC( 682) = 5 -10 -11 9.7928 16 KVEC( 683) = 2 -11 -11 9.7928 16 KVEC( 684) = 6 -8 -16 9.7975 16 KVEC( 685) = 0 -10 -16 9.7975 8 KVEC( 686) = 6 -10 -8 9.8056 16 KVEC( 687) = 1 -1 -28 9.8082 8 KVEC( 688) = 2 -12 0 9.8083 8 KVEC( 689) = 3 -7 -22 9.8126 16 KVEC( 690) = 0 -9 -19 9.8158 8 KVEC( 691) = 6 -9 -13 9.8239 16 KVEC( 692) = 5 -7 -20 9.8245 16 KVEC( 693) = 7 -9 -10 9.8289 16 KVEC( 694) = 3 -11 -10 9.8289 16 KVEC( 695) = 2 -12 -2 9.8330 16 KVEC( 696) = 2 -3 -27 9.8333 16 KVEC( 697) = 1 -11 -12 9.8353 16 KVEC( 698) = 5 -11 -4 9.8407 16 KVEC( 699) = 7 -10 -1 9.8476 16 KVEC( 700) = 8 -9 -5 9.8630 16 KVEC( 701) = 1 -12 -5 9.8630 16 KVEC( 702) = 0 -2 -28 9.8742 8 KVEC( 703) = 3 -9 -18 9.8854 16 KVEC( 704) = 7 -10 -3 9.8966 16 KVEC( 705) = 0 -12 -6 9.8975 8 KVEC( 706) = 4 -9 -17 9.9012 16 KVEC( 707) = 3 -10 -15 9.9039 16 KVEC( 708) = 2 -12 -4 9.9066 16 KVEC( 709) = 2 -7 -23 9.9240 16 KVEC( 710) = 2 -10 -16 9.9293 16 KVEC( 711) = 1 -5 -26 9.9362 16 KVEC( 712) = 4 -11 -9 9.9427 16 KVEC( 713) = 6 -7 -19 9.9473 16 KVEC( 714) = 2 -9 -19 9.9473 16 KVEC( 715) = 0 -11 -13 9.9554 8 KVEC( 716) = 4 -10 -14 9.9563 16 KVEC( 717) = 5 -11 -6 9.9630 16 KVEC( 718) = 1 -4 -27 9.9646 16 KVEC( 719) = 3 -12 -1 9.9787 16 KVEC( 720) = 1 -6 -25 9.9852 16 KVEC( 721) = 7 -10 -5 9.9940 16 KVEC( 722) = 5 -9 -16 9.9945 16 KVEC( 723) = 2 -2 -28 10.0050 8 KVEC( 724) = 8 -9 -7 10.0092 16 KVEC( 725) = 1 -12 -7 10.0092 16 KVEC( 726) = 0 -8 -22 10.0094 8 KVEC( 727) = 4 -8 -20 10.0210 16 KVEC( 728) = 6 -10 -10 10.0254 16 KVEC( 729) = 3 -12 -3 10.0271 16 KVEC( 730) = 2 -12 -6 10.0280 16 KVEC( 731) = 8 -8 -12 10.0316 8 KVEC( 732) = 1 -10 -17 10.0317 16 KVEC( 733) = 7 -8 -15 10.0343 16 KVEC( 734) = 3 -8 -21 10.0416 16 KVEC( 735) = 0 -12 -8 10.0673 8 KVEC( 736) = 1 -3 -28 10.0698 16 KVEC( 737) = 5 -8 -19 10.0772 16 KVEC( 738) = 5 -10 -13 10.0851 16 KVEC( 739) = 2 -11 -13 10.0851 16 KVEC( 740) = 1 -9 -20 10.0857 16 KVEC( 741) = 7 -9 -12 10.0962 16 KVEC( 742) = 3 -11 -12 10.0962 16 KVEC( 743) = 6 -11 -1 10.1081 16 KVEC( 744) = 5 -5 -24 10.1106 8 KVEC( 745) = 1 -7 -24 10.1106 16 KVEC( 746) = 4 -5 -25 10.1146 16 KVEC( 747) = 0 -1 -29 10.1218 8 KVEC( 748) = 3 -12 -5 10.1232 16 KVEC( 749) = 4 -4 -26 10.1306 8 KVEC( 750) = 5 -11 -8 10.1316 16 KVEC( 751) = 7 -10 -7 10.1383 16 KVEC( 752) = 2 -8 -22 10.1384 16 KVEC( 753) = 7 -7 -18 10.1450 8 KVEC( 754) = 1 -11 -14 10.1503 16 KVEC( 755) = 6 -11 -3 10.1559 16 KVEC( 756) = 6 -9 -15 10.1631 16 KVEC( 757) = 4 -6 -24 10.1747 16 KVEC( 758) = 5 -6 -23 10.1826 16 KVEC( 759) = 4 -11 -11 10.1833 16 KVEC( 760) = 3 -5 -26 10.1945 16 KVEC( 761) = 2 -12 -8 10.1956 16 KVEC( 762) = 4 -12 0 10.1982 8 KVEC( 763) = 8 -9 -9 10.2009 16 KVEC( 764) = 1 -12 -9 10.2009 16 KVEC( 765) = 6 -8 -18 10.2089 16 KVEC( 766) = 0 -10 -18 10.2089 8 KVEC( 767) = 4 -12 -2 10.2219 16 KVEC( 768) = 3 -4 -27 10.2222 16 KVEC( 769) = 0 -5 -27 10.2222 8 KVEC( 770) = 3 -6 -25 10.2423 16 KVEC( 771) = 1 -2 -29 10.2494 16 KVEC( 772) = 6 -11 -5 10.2508 16 KVEC( 773) = 0 -6 -26 10.2581 8 KVEC( 774) = 0 -4 -28 10.2616 8 KVEC( 775) = 9 -9 0 10.2618 4 KVEC( 776) = 3 -12 -7 10.2657 16 KVEC( 777) = 6 -6 -22 10.2659 8 KVEC( 778) = 0 -12 -10 10.2814 8 KVEC( 779) = 9 -9 -2 10.2853 8 KVEC( 780) = 6 -10 -12 10.2876 16 KVEC( 781) = 3 -10 -17 10.2876 16 KVEC( 782) = 0 -11 -15 10.2902 8 KVEC( 783) = 4 -12 -4 10.2927 16 KVEC( 784) = 0 -9 -21 10.2973 8 KVEC( 785) = 4 -7 -23 10.3095 16 KVEC( 786) = 1 -8 -23 10.3095 16 KVEC( 787) = 4 -10 -16 10.3146 16 KVEC( 788) = 3 -3 -28 10.3248 8 KVEC( 789) = 8 -10 0 10.3249 8 KVEC( 790) = 7 -10 -9 10.3275 16 KVEC( 791) = 5 -7 -22 10.3290 16 KVEC( 792) = 4 -9 -19 10.3320 16 KVEC( 793) = 2 -10 -18 10.3354 16 KVEC( 794) = 3 -9 -20 10.3402 16 KVEC( 795) = 8 -8 -14 10.3406 8 KVEC( 796) = 5 -11 -10 10.3445 16 KVEC( 797) = 8 -10 -2 10.3483 16 KVEC( 798) = 2 -5 -27 10.3486 16 KVEC( 799) = 9 -9 -4 10.3557 8 KVEC( 800) = 3 -7 -24 10.3646 16 KVEC( 801) = 0 -7 -25 10.3685 8 KVEC( 802) = 0 -3 -29 10.3755 8 KVEC( 803) = 2 -6 -26 10.3840 16 KVEC( 804) = 2 -4 -28 10.3875 16 KVEC( 805) = 6 -11 -7 10.3916 16 KVEC( 806) = 5 -9 -18 10.3981 16 KVEC( 807) = 7 -9 -14 10.4033 16 KVEC( 808) = 3 -11 -14 10.4033 16 KVEC( 809) = 2 -12 -10 10.4071 16 KVEC( 810) = 4 -12 -6 10.4097 16 KVEC( 811) = 7 -8 -17 10.4132 16 KVEC( 812) = 5 -10 -15 10.4158 16 KVEC( 813) = 2 -11 -15 10.4158 16 KVEC( 814) = 8 -10 -4 10.4183 16 KVEC( 815) = 6 -7 -21 10.4227 16 KVEC( 816) = 2 -9 -21 10.4227 16 KVEC( 817) = 8 -9 -11 10.4355 16 KVEC( 818) = 1 -12 -11 10.4355 16 KVEC( 819) = 0 0 -30 10.4375 2 KVEC( 820) = 3 -12 -9 10.4527 16 KVEC( 821) = 1 -10 -19 10.4571 16 KVEC( 822) = 4 -11 -13 10.4647 16 KVEC( 823) = 9 -9 -6 10.4719 8 KVEC( 824) = 5 -12 -1 10.4869 16 KVEC( 825) = 0 -13 -1 10.4869 8 KVEC( 826) = 2 -7 -25 10.4931 16 KVEC( 827) = 1 -1 -30 10.4996 8 KVEC( 828) = 2 -3 -29 10.5000 16 KVEC( 829) = 1 -11 -16 10.5019 16 KVEC( 830) = 7 -11 0 10.5121 8 KVEC( 831) = 1 -13 0 10.5121 8 KVEC( 832) = 4 -8 -22 10.5161 16 KVEC( 833) = 5 -12 -3 10.5330 16 KVEC( 834) = 0 -13 -3 10.5330 8 KVEC( 835) = 8 -10 -6 10.5338 16 KVEC( 836) = 7 -11 -2 10.5351 16 KVEC( 837) = 1 -13 -2 10.5351 16 KVEC( 838) = 0 -12 -12 10.5373 8 KVEC( 839) = 6 -9 -17 10.5373 16 KVEC( 840) = 5 -8 -21 10.5467 16 KVEC( 841) = 0 -8 -24 10.5510 8 KVEC( 842) = 3 -8 -23 10.5587 16 KVEC( 843) = 7 -10 -11 10.5594 16 KVEC( 844) = 0 -2 -30 10.5614 8 KVEC( 845) = 4 -12 -8 10.5712 16 KVEC( 846) = 1 -5 -28 10.5736 16 KVEC( 847) = 6 -11 -9 10.5763 16 KVEC( 848) = 1 -9 -22 10.5777 16 KVEC( 849) = 7 -7 -20 10.5887 8 KVEC( 850) = 6 -10 -14 10.5891 16 KVEC( 851) = 1 -6 -27 10.5969 16 KVEC( 852) = 5 -11 -12 10.5988 16 KVEC( 853) = 7 -11 -4 10.6038 16 KVEC( 854) = 1 -13 -4 10.6038 16 KVEC( 855) = 2 -13 -1 10.6101 16 KVEC( 856) = 1 -4 -29 10.6231 16 KVEC( 857) = 5 -12 -5 10.6245 16 KVEC( 858) = 0 -13 -5 10.6245 8 KVEC( 859) = 9 -9 -8 10.6325 8 KVEC( 860) = 6 -8 -20 10.6499 16 KVEC( 861) = 0 -10 -20 10.6499 8 KVEC( 862) = 2 -13 -3 10.6557 16 KVEC( 863) = 2 -12 -12 10.6599 16 KVEC( 864) = 0 -11 -17 10.6600 8 KVEC( 865) = 2 -8 -24 10.6735 16 KVEC( 866) = 3 -12 -11 10.6818 16 KVEC( 867) = 2 -2 -30 10.6837 8 KVEC( 868) = 8 -8 -16 10.6860 8 KVEC( 869) = 1 -7 -26 10.6925 16 KVEC( 870) = -5 -5 -26 10.6925 8 KVEC( 871) = 8 -10 -8 10.6935 16 KVEC( 872) = 3 -10 -19 10.7028 16 KVEC( 873) = 4 -10 -18 10.7062 16 KVEC( 874) = 8 -9 -13 10.7103 16 KVEC( 875) = 1 -12 -13 10.7103 16 KVEC( 876) = 7 -11 -6 10.7173 16 KVEC( 877) = 1 -13 -6 10.7173 16 KVEC( 878) = -4 -5 -27 10.7189 16 KVEC( 879) = -5 -6 -25 10.7380 16 KVEC( 880) = 1 -3 -30 10.7444 16 KVEC( 881) = 2 -13 -5 10.7462 16 KVEC( 882) = 7 -9 -16 10.7467 16 KVEC( 883) = 3 -11 -16 10.7467 16 KVEC( 884) = -4 -6 -26 10.7531 16 KVEC( 885) = -4 -4 -28 10.7565 8 KVEC( 886) = 3 -13 0 10.7566 8 KVEC( 887) = 5 -12 -7 10.7603 16 KVEC( 888) = 0 -13 -7 10.7603 8 KVEC( 889) = 2 -10 -20 10.7713 16 KVEC( 890) = 4 -12 -10 10.7754 16 KVEC( 891) = 3 -13 -2 10.7791 16 KVEC( 892) = 5 -10 -17 10.7812 16 KVEC( 893) = 2 -11 -17 10.7812 16 KVEC( 894) = 4 -11 -15 10.7837 16 KVEC( 895) = 4 -9 -21 10.7904 16 KVEC( 896) = -6 -6 -24 10.7947 8 KVEC( 897) = 0 -9 -23 10.8021 8 KVEC( 898) = 6 -11 -11 10.8028 16 KVEC( 899) = 0 -1 -31 10.8155 8 KVEC( 900) = -3 -5 -28 10.8167 16 KVEC( 901) = 6 -12 0 10.8168 8 KVEC( 902) = 3 -9 -22 10.8207 16 KVEC( 903) = 7 -8 -19 10.8236 16 KVEC( 904) = 7 -10 -13 10.8310 16 KVEC( 905) = 5 -9 -20 10.8315 16 KVEC( 906) = 0 -12 -14 10.8318 8 KVEC( 907) = 9 -9 -10 10.8355 8 KVEC( 908) = 6 -12 -2 10.8392 16 KVEC( 909) = -3 -6 -27 10.8395 16 KVEC( 910) = 3 -13 -4 10.8462 16 KVEC( 911) = 9 -10 -1 10.8524 16 KVEC( 912) = -5 -7 -24 10.8547 16 KVEC( 913) = 1 -8 -25 10.8584 16 KVEC( 914) = -4 -7 -25 10.8584 16 KVEC( 915) = 0 -5 -29 10.8651 8 KVEC( 916) = -3 -4 -29 10.8651 16 KVEC( 917) = 7 -11 -8 10.8743 16 KVEC( 918) = 1 -13 -8 10.8743 16 KVEC( 919) = 0 -6 -28 10.8766 8 KVEC( 920) = 2 -13 -7 10.8805 16 KVEC( 921) = 1 -11 -18 10.8868 16 KVEC( 922) = 5 -11 -14 10.8917 16 KVEC( 923) = 8 -10 -10 10.8953 16 KVEC( 924) = 9 -10 -3 10.8969 16 KVEC( 925) = 6 -12 -4 10.9060 16 KVEC( 926) = 1 -10 -21 10.9103 16 KVEC( 927) = 2 -9 -23 10.9218 16 KVEC( 928) = -6 -7 -23 10.9218 16 KVEC( 929) = 0 -4 -30 10.9244 8 KVEC( 930) = 6 -10 -16 10.9266 16 KVEC( 931) = -3 -7 -26 10.9329 16 KVEC( 932) = 1 -2 -31 10.9351 16 KVEC( 933) = 5 -12 -9 10.9389 16 KVEC( 934) = 0 -13 -9 10.9389 8 KVEC( 935) = 6 -9 -19 10.9431 16 KVEC( 936) = 3 -12 -13 10.9504 16 KVEC( 937) = 2 -12 -14 10.9512 16 KVEC( 938) = 3 -13 -6 10.9573 16 KVEC( 939) = 0 -7 -27 10.9587 8 KVEC( 940) = 8 -11 -1 10.9716 16 KVEC( 941) = 4 -13 -1 10.9716 16 KVEC( 942) = -3 -3 -30 10.9837 8 KVEC( 943) = -2 -5 -29 10.9841 16 KVEC( 944) = 9 -10 -5 10.9855 16 KVEC( 945) = -2 -6 -28 10.9955 16 KVEC( 946) = 8 -11 -3 11.0156 16 KVEC( 947) = 4 -13 -3 11.0156 16 KVEC( 948) = 6 -12 -6 11.0164 16 KVEC( 949) = 4 -12 -12 11.0197 16 KVEC( 950) = 8 -9 -15 11.0222 16 KVEC( 951) = 1 -12 -15 11.0222 16 KVEC( 952) = -4 -8 -24 11.0329 16 KVEC( 953) = -5 -8 -23 11.0402 16 KVEC( 954) = -2 -4 -30 11.0428 16 KVEC( 955) = 0 -3 -31 11.0533 8 KVEC( 956) = 2 -13 -9 11.0571 16 KVEC( 957) = -7 -7 -22 11.0584 8 KVEC( 958) = 0 -11 -19 11.0612 8 KVEC( 959) = 8 -8 -18 11.0644 8 KVEC( 960) = 6 -11 -13 11.0684 16 KVEC( 961) = 7 -11 -10 11.0729 16 KVEC( 962) = 1 -13 -10 11.0729 16 KVEC( 963) = -2 -7 -27 11.0767 16 KVEC( 964) = 9 -9 -12 11.0786 8 KVEC( 965) = 1 -9 -24 11.0917 16 KVEC( 966) = -3 -8 -25 11.0953 16 KVEC( 967) = 8 -11 -5 11.1032 16 KVEC( 968) = 4 -13 -5 11.1032 16 KVEC( 969) = 0 -8 -26 11.1099 8 KVEC( 970) = 3 -13 -8 11.1108 16 KVEC( 971) = 9 -10 -7 11.1169 16 KVEC( 972) = 0 -10 -22 11.1171 8 KVEC( 973) = -6 -8 -22 11.1171 16 KVEC( 974) = 7 -9 -18 11.1230 16 KVEC( 975) = 3 -11 -18 11.1230 16 KVEC( 976) = 4 -10 -20 11.1275 16 KVEC( 977) = 0 0 -32 11.1334 2 KVEC( 978) = 8 -10 -12 11.1371 16 KVEC( 979) = 4 -11 -17 11.1371 16 KVEC( 980) = 7 -10 -15 11.1395 16 KVEC( 981) = 3 -10 -21 11.1460 16 KVEC( 982) = 5 -12 -11 11.1580 16 KVEC( 983) = 0 -13 -11 11.1580 8 KVEC( 984) = 0 -12 -16 11.1620 8 KVEC( 985) = 6 -12 -8 11.1692 16 KVEC( 986) = -2 -3 -31 11.1703 16 KVEC( 987) = 5 -10 -19 11.1781 16 KVEC( 988) = 2 -11 -19 11.1781 16 KVEC( 989) = 1 -1 -32 11.1916 8 KVEC( 990) = 7 -12 -1 11.2060 16 KVEC( 991) = -1 -5 -30 11.2180 16 KVEC( 992) = -1 -6 -29 11.2183 16 KVEC( 993) = 5 -11 -16 11.2201 16 KVEC( 994) = -2 -8 -26 11.2263 16 KVEC( 995) = 5 -13 0 11.2296 8 KVEC( 996) = 8 -11 -7 11.2332 16 KVEC( 997) = 4 -13 -7 11.2332 16 KVEC( 998) = 2 -10 -22 11.2334 16 KVEC( 999) = 7 -12 -3 11.2492 16 KVEC( 1000) = 0 -2 -32 11.2495 8 KVEC( 1001) = 5 -13 -2 11.2512 16 KVEC( 1002) = 3 -12 -15 11.2556 16 KVEC( 1003) = -7 -8 -21 11.2621 16 KVEC( 1004) = -4 -9 -23 11.2732 16 KVEC( 1005) = 2 -13 -11 11.2739 16 KVEC( 1006) = 2 -12 -16 11.2779 16 KVEC( 1007) = -1 -4 -31 11.2861 16 KVEC( 1008) = -1 -7 -28 11.2872 16 KVEC( 1009) = -5 -5 -28 11.2872 8 KVEC( 1010) = 0 -14 0 11.2874 4 KVEC( 1011) = 9 -10 -9 11.2898 16 KVEC( 1012) = -5 -9 -22 11.2911 16 KVEC( 1013) = 6 -10 -18 11.2970 16 KVEC( 1014) = 1 -11 -20 11.3014 16 KVEC( 1015) = 4 -12 -14 11.3017 16 KVEC( 1016) = 3 -13 -10 11.3052 16 KVEC( 1017) = 0 -14 -2 11.3088 8 KVEC( 1018) = -5 -6 -27 11.3090 16 KVEC( 1019) = 7 -11 -12 11.3108 16 KVEC( 1020) = 1 -13 -12 11.3108 16 KVEC( 1021) = 5 -13 -4 11.3155 16 KVEC( 1022) = 1 -14 -1 11.3215 16 KVEC( 1023) = -3 -9 -24 11.3236 16 KVEC( 1024) = 0 -9 -25 11.3272 8 KVEC( 1025) = -4 -5 -29 11.3336 16 KVEC( 1026) = 7 -12 -5 11.3349 16 KVEC( 1027) = -6 -6 -26 11.3415 8 KVEC( 1028) = -4 -6 -28 11.3447 16 KVEC( 1029) = 9 -9 -14 11.3591 8 KVEC( 1030) = 6 -12 -10 11.3626 16 KVEC( 1031) = 1 -14 -3 11.3641 16 KVEC( 1032) = -2 -2 -32 11.3645 8 KVEC( 1033) = 8 -9 -17 11.3682 16 KVEC( 1034) = 1 -12 -17 11.3682 16 KVEC( 1035) = 6 -11 -15 11.3705 16 KVEC( 1036) = 0 -14 -4 11.3728 8 KVEC( 1037) = -6 -9 -21 11.3769 16 KVEC( 1038) = 1 -10 -23 11.3880 16 KVEC( 1039) = -4 -4 -30 11.3905 8 KVEC( 1040) = -5 -7 -26 11.3987 16 KVEC( 1041) = 10 -10 0 11.4019 4 KVEC( 1042) = 2 -14 0 11.4019 8 KVEC( 1043) = 8 -11 -9 11.4043 16 KVEC( 1044) = 4 -13 -9 11.4043 16 KVEC( 1045) = 5 -12 -13 11.4154 16 KVEC( 1046) = 0 -13 -13 11.4154 8 KVEC( 1047) = 8 -10 -14 11.4162 16 KVEC( 1048) = -1 -3 -32 11.4216 16 KVEC( 1049) = 5 -13 -6 11.4220 16 KVEC( 1050) = 10 -10 -2 11.4232 8 KVEC( 1051) = 2 -14 -2 11.4232 16 KVEC( 1052) = -1 -8 -27 11.4234 16 KVEC( 1053) = -4 -7 -27 11.4234 16 KVEC( 1054) = -2 -9 -25 11.4414 16 KVEC( 1055) = -6 -7 -25 11.4414 16 KVEC( 1056) = -3 -5 -30 11.4474 16 KVEC( 1057) = -3 -6 -29 11.4478 16 KVEC( 1058) = 1 -14 -5 11.4490 16 KVEC( 1059) = 9 -11 0 11.4588 8 KVEC( 1060) = 7 -12 -7 11.4624 16 KVEC( 1061) = -8 -8 -20 11.4726 8 KVEC( 1062) = 0 -14 -6 11.4788 8 KVEC( 1063) = 9 -11 -2 11.4799 16 KVEC( 1064) = 7 -10 -17 11.4820 16 KVEC( 1065) = 10 -10 -4 11.4866 8 KVEC( 1066) = 2 -14 -4 11.4866 16 KVEC( 1067) = 0 -11 -21 11.4906 8 KVEC( 1068) = 9 -10 -11 11.5022 16 KVEC( 1069) = 0 -1 -33 11.5096 8 KVEC( 1070) = -3 -4 -31 11.5142 16 KVEC( 1071) = -3 -7 -28 11.5153 16 KVEC( 1072) = 4 -11 -19 11.5218 16 KVEC( 1073) = 0 -12 -18 11.5249 8 KVEC( 1074) = 2 -13 -13 11.5287 16 KVEC( 1075) = 3 -11 -20 11.5292 16 KVEC( 1076) = -7 -9 -20 11.5292 16 KVEC( 1077) = 3 -13 -12 11.5384 16 KVEC( 1078) = 9 -11 -4 11.5430 16 KVEC( 1079) = 6 -13 -1 11.5488 16 KVEC( 1080) = 3 -14 -1 11.5488 16 KVEC( 1081) = -7 -7 -24 11.5510 8 KVEC( 1082) = -5 -8 -25 11.5545 16 KVEC( 1083) = -4 -8 -26 11.5685 16 KVEC( 1084) = 5 -13 -8 11.5694 16 KVEC( 1085) = 1 -14 -7 11.5752 16 KVEC( 1086) = -4 -10 -22 11.5754 16 KVEC( 1087) = 5 -11 -18 11.5811 16 KVEC( 1088) = 7 -11 -14 11.5857 16 KVEC( 1089) = 1 -13 -14 11.5857 16 KVEC( 1090) = 6 -13 -3 11.5907 16 KVEC( 1091) = 3 -14 -3 11.5907 16 KVEC( 1092) = 10 -10 -6 11.5915 8 KVEC( 1093) = 2 -14 -6 11.5915 16 KVEC( 1094) = 6 -12 -12 11.5946 16 KVEC( 1095) = 3 -12 -17 11.5946 16 KVEC( 1096) = 2 -11 -21 11.6032 16 KVEC( 1097) = -5 -10 -21 11.6032 16 KVEC( 1098) = 0 -10 -24 11.6071 8 KVEC( 1099) = -6 -8 -24 11.6071 16 KVEC( 1100) = -3 -10 -23 11.6140 16 KVEC( 1101) = 8 -11 -11 11.6147 16 KVEC( 1102) = 4 -13 -11 11.6147 16 KVEC( 1103) = -2 -6 -30 11.6165 16 KVEC( 1104) = 4 -12 -16 11.6186 16 KVEC( 1105) = -1 -2 -33 11.6220 16 KVEC( 1106) = -1 -9 -26 11.6245 16 KVEC( 1107) = 0 -14 -8 11.6255 8 KVEC( 1108) = -2 -5 -31 11.6265 16 KVEC( 1109) = 8 -12 0 11.6278 8 KVEC( 1110) = 7 -12 -9 11.6301 16 KVEC( 1111) = 2 -12 -18 11.6371 16 KVEC( 1112) = -3 -3 -32 11.6470 8 KVEC( 1113) = 9 -11 -6 11.6474 16 KVEC( 1114) = 8 -12 -2 11.6486 16 KVEC( 1115) = -3 -8 -27 11.6488 16 KVEC( 1116) = -2 -7 -29 11.6727 16 KVEC( 1117) = 6 -13 -5 11.6739 16 KVEC( 1118) = 3 -14 -5 11.6739 16 KVEC( 1119) = 9 -9 -16 11.6744 8 KVEC( 1120) = -6 -10 -20 11.6971 16 KVEC( 1121) = -2 -4 -32 11.7027 16 KVEC( 1122) = 6 -11 -17 11.7062 16 KVEC( 1123) = 5 -12 -15 11.7085 16 KVEC( 1124) = 0 -13 -15 11.7085 8 KVEC( 1125) = 8 -12 -4 11.7107 16 KVEC( 1126) = -2 -10 -24 11.7186 16 KVEC( 1127) = -7 -8 -23 11.7255 16 KVEC( 1128) = 8 -10 -16 11.7299 16 KVEC( 1129) = 10 -10 -8 11.7368 8 KVEC( 1130) = 2 -14 -8 11.7368 16 KVEC( 1131) = 4 -14 0 11.7390 8 KVEC( 1132) = 1 -14 -9 11.7413 16 KVEC( 1133) = 1 -11 -22 11.7426 16 KVEC( 1134) = 1 -12 -19 11.7453 16 KVEC( 1135) = -8 -9 -19 11.7453 16 KVEC( 1136) = 9 -10 -13 11.7521 16 KVEC( 1137) = 5 -13 -10 11.7562 16 KVEC( 1138) = 4 -14 -2 11.7596 16 KVEC( 1139) = -5 -9 -24 11.7739 16 KVEC( 1140) = -4 -9 -25 11.7774 16 KVEC( 1141) = 9 -11 -8 11.7920 16 KVEC( 1142) = -2 -8 -28 11.7942 16 KVEC( 1143) = 6 -13 -7 11.7977 16 KVEC( 1144) = 3 -14 -7 11.7977 16 KVEC( 1145) = 3 -13 -14 11.8080 16 KVEC( 1146) = 0 -14 -10 11.8114 8 KVEC( 1147) = 8 -12 -6 11.8136 16 KVEC( 1148) = 2 -13 -15 11.8190 16 KVEC( 1149) = 4 -14 -4 11.8212 16 KVEC( 1150) = 0 0 -34 11.8292 2 KVEC( 1151) = -6 -9 -23 11.8358 16 KVEC( 1152) = 7 -12 -11 11.8364 16 KVEC( 1153) = -2 -3 -33 11.8436 16 KVEC( 1154) = -3 -9 -26 11.8461 16 KVEC( 1155) = -7 -10 -19 11.8554 16 KVEC( 1156) = 8 -11 -13 11.8622 16 KVEC( 1157) = 4 -13 -13 11.8622 16 KVEC( 1158) = 6 -12 -14 11.8629 16 KVEC( 1159) = -1 -1 -34 11.8840 8 KVEC( 1160) = -1 -10 -25 11.8872 16 KVEC( 1161) = -5 -5 -30 11.8930 8 KVEC( 1162) = -5 -6 -29 11.8933 16 KVEC( 1163) = 7 -11 -16 11.8950 16 KVEC( 1164) = 1 -13 -16 11.8950 16 KVEC( 1165) = -6 -6 -28 11.9039 8 KVEC( 1166) = 7 -13 0 11.9040 8 KVEC( 1167) = -8 -8 -22 11.9075 8 KVEC( 1168) = 0 -12 -20 11.9173 8 KVEC( 1169) = 10 -10 -10 11.9210 8 KVEC( 1170) = 2 -14 -10 11.9210 16 KVEC( 1171) = 4 -14 -6 11.9232 16 KVEC( 1172) = 7 -13 -2 11.9243 16 KVEC( 1173) = -4 -11 -21 11.9346 16 KVEC( 1174) = 0 -11 -23 11.9451 8 KVEC( 1175) = 1 -14 -11 11.9458 16 KVEC( 1176) = -4 -6 -30 11.9475 16 KVEC( 1177) = 8 -12 -8 11.9562 16 KVEC( 1178) = -4 -5 -31 11.9573 16 KVEC( 1179) = -5 -7 -28 11.9584 16 KVEC( 1180) = 6 -13 -9 11.9607 16 KVEC( 1181) = 3 -14 -9 11.9607 16 KVEC( 1182) = -3 -11 -22 11.9620 16 KVEC( 1183) = -7 -9 -22 11.9620 16 KVEC( 1184) = 3 -12 -19 11.9646 16 KVEC( 1185) = 4 -12 -18 11.9676 16 KVEC( 1186) = -5 -11 -20 11.9717 16 KVEC( 1187) = 9 -11 -10 11.9754 16 KVEC( 1188) = -2 -9 -27 11.9789 16 KVEC( 1189) = -6 -7 -27 11.9789 16 KVEC( 1190) = 5 -13 -12 11.9806 16 KVEC( 1191) = 7 -13 -4 11.9851 16 KVEC( 1192) = 10 -11 -1 11.9907 16 KVEC( 1193) = 5 -14 -1 11.9907 16 SIZE INCLUDING STAR MEMBERS = 15879 time in recpr: 2.000000000000000E-002 Energy window: 0.4371 < E < 1.319 Greens function calculation for 1 atoms --------- atom 1 ------------- l= 3 qsplit= 1 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 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 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 0.0000 -0.5345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5345 0.0000 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 0.3780 0.0000 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 1.0000 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 0.0000 0.9258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5345 0.0000 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 0.6547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6547 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 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:B T 7.79320000000000 7.79320000000000 18.0594000000000 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 0.889969804433725 SUM RULE OF TETRAHEDRON INTEGRATION CHECKED call eweigh... number of occupied bands: 58 highest energy: 0.909479285148391 Bandranges (emin - emax) and occupancy: band 1 -4.4380796148 -4.4364268309 0.100000D+01 band 2 -4.4380796148 -4.4364268309 0.100000D+01 band 3 -4.4364457643 -4.4348447042 0.100000D+01 band 4 -4.4364457643 -4.4348447042 0.100000D+01 band 5 -2.3997722267 -2.3951898175 0.100000D+01 band 6 -2.3997722267 -2.3951898175 0.100000D+01 band 7 -2.3954376913 -2.3905479688 0.100000D+01 band 8 -2.3954376913 -2.3905479688 0.100000D+01 band 9 -2.3101623280 -2.3090864152 0.100000D+01 band 10 -2.3101623280 -2.3090864152 0.100000D+01 band 11 -2.1684471076 -2.1592428859 0.100000D+01 band 12 -2.1684471076 -2.1592428859 0.100000D+01 band 13 -2.1634351293 -2.1544516309 0.100000D+01 band 14 -2.1634351293 -2.1544516273 0.100000D+01 band 15 -2.1543251950 -2.1491176106 0.100000D+01 band 16 -2.1543251950 -2.1491176106 0.100000D+01 band 17 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1.9925635500 0.000000D+00 band 102 1.7792358621 1.9925635500 0.000000D+00 band 103 1.8348129798 1.9983731660 0.000000D+00 band 104 1.8348129798 1.9983731660 0.000000D+00 band 105 1.8937580643 1.9998646037 0.000000D+00 band 106 1.8937580643 1.9998646037 0.000000D+00 band 107 1.9696995650 1.9984670952 0.000000D+00 band 108 1.9696995650 1.9984670952 0.000000D+00 eseper below EF 0.500000000000000 eseper minimum gap 5.000000000000000E-002 Energy to separate semicore and valence states: 0.374681951891032 :NLDA : NUMBER OF ELECTRONS = 54.000 :FLDA : F E R M I - ENERGY = 1.38997 wmist 107.999999999456 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)= 2 noccur( 2, 1)= 2 noccur( 3, 1)= 2 noccur( 4, 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 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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 6 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 atom 2 ncomu 0 lmmax 8 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 atom 3 ncomu 0 lmmax 10 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 NOT EQUIV ATOM U 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: 0.000 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 1 ENERGY PARAMETERS ARE 0.59 0.69 0.71 0.82 0.67 0.67 0.67 ENERGY PARAMETERS ARE 0.67 0.67 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.538983E+00 0.356311E+00 0.109323E-01 -0.289627E+00 0.477999E-01 6 6 6 0 0.538983E+00 0.356311E+00 0.109323E-01 -0.289627E+00 0.477999E-01 6 6 6 1 -0.104788E+00 -0.629736E+00 -0.278064E+00 -0.144011E+00 0.159306E+00 5 5 5 1 -0.104788E+00 -0.629736E+00 -0.278064E+00 -0.144011E+00 0.159306E+00 5 5 5 2 -0.455579E+00 0.605731E-01 0.126062E+00 0.334472E+00 0.246151E-01 3 3 3 2 -0.455579E+00 0.605731E-01 0.126062E+00 0.334472E+00 0.246151E-01 3 3 3 3 -0.205046E+00 0.111986E+00 0.462162E+00 0.528100E+00 0.443406E+00 1 1 1 3 -0.205046E+00 0.111986E+00 0.462162E+00 0.528100E+00 0.443406E+00 1 1 1 4 0.738311E+00 0.883374E+00 -0.562241E-01 -0.283985E+00 0.454808E-02 0 0 0 4 0.738311E+00 0.883374E+00 -0.562241E-01 -0.283985E+00 0.454808E-02 0 0 0 5 0.850206E+00 0.145141E+01 -0.365873E-01 -0.250646E+00 0.144339E-02 0 0 0 5 0.850206E+00 0.145141E+01 -0.365873E-01 -0.250646E+00 0.144339E-02 0 0 0 6 0.935397E+00 0.202647E+01 -0.277971E-01 -0.231263E+00 0.705171E-03 0 0 0 6 0.935397E+00 0.202647E+01 -0.277971E-01 -0.231263E+00 0.705171E-03 0 0 0 7 0.100897E+01 0.262828E+01 -0.223982E-01 -0.216910E+00 0.402344E-03 0 0 0 7 0.100897E+01 0.262828E+01 -0.223982E-01 -0.216910E+00 0.402344E-03 0 0 0 8 0.107537E+01 0.326076E+01 -0.186772E-01 -0.205401E+00 0.250985E-03 0 0 0 8 0.107537E+01 0.326076E+01 -0.186772E-01 -0.205401E+00 0.250985E-03 0 0 0 0 -0.122503E+00 0.228856E+00 0 5 0 LO COEFFICIENT: l,A,B,C 0 0.09238 -4.55434 0.00000 LO COEFFICIENT: l,A,B,C 0 0.20619 0.00000 0.90720 1 0.230686E+00 -0.278983E+00 0 4 0 LO COEFFICIENT: l,A,B,C 1 0.98888 -0.37266 0.00000 LO COEFFICIENT: l,A,B,C 1 0.70270 0.00000 0.31920 LO COEFFICIENT: l,A,B,C 2 0.86990 3.14376 0.00000 LO COEFFICIENT: l,A,B,C 3 0.95902 0.42549 0.00000 :POS002: AT.NR. -2 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 2 NOT EQUIV ATOM Ru1 LOCAL ROTATION MATRIX 0.70711 -0.70711 0.00000 0.70711 0.70711 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.000 0.500 0.250 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 0.250 0.00000 -1.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 ATOMIC PARAMETERS FOR Ru1 ENERGY PARAMETERS ARE 0.58 0.71 0.69 0.67 0.67 0.67 0.67 ENERGY PARAMETERS ARE 0.67 0.67 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.554617E+00 -0.136312E-01 -0.901104E-01 -0.321518E+00 0.121665E-01 4 4 4 0 0.554617E+00 -0.136312E-01 -0.901104E-01 -0.321518E+00 0.121665E-01 4 4 4 1 -0.606644E+00 -0.272187E+00 0.389711E-01 0.313471E+00 0.269819E-01 3 3 3 1 -0.606644E+00 -0.272187E+00 0.389711E-01 0.313471E+00 0.269819E-01 3 3 3 2 -0.261542E+00 0.189777E+00 0.337634E+00 0.441587E+00 0.195072E+00 1 1 1 2 -0.261542E+00 0.189777E+00 0.337634E+00 0.441587E+00 0.195072E+00 1 1 1 3 0.714110E+00 0.634945E+00 -0.773412E-01 -0.320198E+00 0.890129E-02 0 0 0 3 0.714110E+00 0.634945E+00 -0.773412E-01 -0.320198E+00 0.890129E-02 0 0 0 4 0.857027E+00 0.123927E+01 -0.438358E-01 -0.272884E+00 0.195972E-02 0 0 0 4 0.857027E+00 0.123927E+01 -0.438358E-01 -0.272884E+00 0.195972E-02 0 0 0 5 0.955710E+00 0.184223E+01 -0.321339E-01 -0.249801E+00 0.872939E-03 0 0 0 5 0.955710E+00 0.184223E+01 -0.321339E-01 -0.249801E+00 0.872939E-03 0 0 0 6 0.103953E+01 0.248042E+01 -0.253583E-01 -0.233213E+00 0.472534E-03 0 0 0 6 0.103953E+01 0.248042E+01 -0.253583E-01 -0.233213E+00 0.472534E-03 0 0 0 7 0.111473E+01 0.315848E+01 -0.208291E-01 -0.220067E+00 0.283857E-03 0 0 0 7 0.111473E+01 0.315848E+01 -0.208291E-01 -0.220067E+00 0.283857E-03 0 0 0 8 0.118394E+01 0.387661E+01 -0.175685E-01 -0.209153E+00 0.182590E-03 0 0 0 8 0.118394E+01 0.387661E+01 -0.175685E-01 -0.209153E+00 0.182590E-03 0 0 0 0 -0.576288E-01 0.962237E-01 0 3 0 LO COEFFICIENT: l,A,B,C 0 0.82735 5.09224 0.00000 LO COEFFICIENT: l,A,B,C 0 0.10274 0.00000 0.98875 1 0.719701E-01 -0.181713E+00 0 2 0 LO COEFFICIENT: l,A,B,C 1 0.36422 5.66968 0.00000 LO COEFFICIENT: l,A,B,C 1 0.11455 0.00000 0.96553 2 -0.391437E+00 -0.487284E-02 0 1 0 LO COEFFICIENT: l,A,B,C 2 0.94616 0.73292 0.00000 LO COEFFICIENT: l,A,B,C 2 2.77840 0.00000 -1.85642 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.62730 MULTIPLICITY = 2 NOT EQUIV ATOM Si1 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 0.627 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: 0.000 0.000 0.373 -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 Si1 ENERGY PARAMETERS ARE 0.67 0.62 0.72 0.67 0.67 0.67 0.67 ENERGY PARAMETERS ARE 0.67 0.67 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.434993E+00 -0.433877E+00 -0.164940E+00 -0.361785E+00 0.275538E-01 2 2 2 0 0.434993E+00 -0.433877E+00 -0.164940E+00 -0.361785E+00 0.275538E-01 2 2 2 1 -0.576195E+00 0.125255E+00 0.129447E+00 0.369199E+00 0.172858E-01 1 1 1 1 -0.576195E+00 0.125255E+00 0.129447E+00 0.369199E+00 0.172858E-01 1 1 1 2 0.698180E+00 0.256365E+00 -0.107902E+00 -0.367531E+00 0.127221E-01 0 0 0 2 0.698180E+00 0.256365E+00 -0.107902E+00 -0.367531E+00 0.127221E-01 0 0 0 3 0.910178E+00 0.100378E+01 -0.553918E-01 -0.312616E+00 0.244879E-02 0 0 0 3 0.910178E+00 0.100378E+01 -0.553918E-01 -0.312616E+00 0.244879E-02 0 0 0 4 0.104410E+01 0.174353E+01 -0.384775E-01 -0.283513E+00 0.974507E-03 0 0 0 4 0.104410E+01 0.174353E+01 -0.384775E-01 -0.283513E+00 0.974507E-03 0 0 0 5 0.115452E+01 0.253783E+01 -0.293064E-01 -0.262702E+00 0.487062E-03 0 0 0 5 0.115452E+01 0.253783E+01 -0.293064E-01 -0.262702E+00 0.487062E-03 0 0 0 6 0.125193E+01 0.339160E+01 -0.234584E-01 -0.246398E+00 0.275466E-03 0 0 0 6 0.125193E+01 0.339160E+01 -0.234584E-01 -0.246398E+00 0.275466E-03 0 0 0 7 0.134059E+01 0.430401E+01 -0.193973E-01 -0.233022E+00 0.168977E-03 0 0 0 7 0.134059E+01 0.430401E+01 -0.193973E-01 -0.233022E+00 0.168977E-03 0 0 0 8 0.142275E+01 0.527296E+01 -0.164188E-01 -0.221728E+00 0.109934E-03 0 0 0 8 0.142275E+01 0.527296E+01 -0.164188E-01 -0.221728E+00 0.109934E-03 0 0 0 0 0.503390E+00 -0.273698E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.91607 2.41592 0.00000 LO COEFFICIENT: l,A,B,C 0 6.66081 0.00000 -5.75579 LO COEFFICIENT: l,A,B,C 1 0.86307 3.84169 0.00000 LO COEFFICIENT: l,A,B,C 2 0.80776 5.22659 0.00000 pr_proc= 4 tot-k=163 pr_proc= 4 tot-k=163 :NOE : NUMBER OF ELECTRONS = 54.000 :FER : F E R M I - ENERGY = 0.86961 max k indices: 4 4 9 n,iff1,iff2,iff3 353 24 24 45 pr_proc= 4 tot-k=163 0 TOTAL CHARGE INSIDE SPHERE 1: 10.512657 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0426 5.3402 0.6663 2.4588 0.9502 1.8452 0.0000 0.0929 0.0890 0.1458 0.3465 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: 1.9553 -2.2934 5.0932 -0.5072 0.0344 0.2484 0.0096 0.2726 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: 0.0873 0.6276 0.2469 0.6762 0.6319 0.6744 2.4493 0.8763 EFG INSIDE SPHERE 1: -40.802449 UP TO R = 2.5000000 0 TOTAL CHARGE INSIDE SPHERE 2: 14.396137 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.2964 6.2575 5.8076 0.0291 1.0846 2.2121 0.0000 1.0075 1.4118 0.8231 2.4526 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: 2.0945 -4.2139 5.9900 -2.2093 0.1919 0.2640 0.0051 0.1263 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: 0.2019 0.6323 0.2676 0.6991 5.6157 0.6812 0.0241 0.6796 EFG INSIDE SPHERE 2: 4.735487 UP TO R = 2.3600000 0 TOTAL CHARGE INSIDE SPHERE 3: 2.136726 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.8445 1.0952 0.1716 0.0203 0.3588 0.7539 0.0000 0.0410 0.0322 0.0429 0.0632 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: 0.7791 0.2355 0.0495 0.0575 0.0075 -0.6206 0.0017 -1.2329 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: 0.0653 0.6896 1.0458 0.6560 0.1642 0.6997 0.0186 0.6979 EFG INSIDE SPHERE 3: 1.196817 UP TO R = 2.0900000 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): 0.2 0.2 reduced (cpu): 0.1 0.1 ilm-tot loop (cpu): 0.8 0.8 ilm-1 loop (cpu): 0.0 ilm-2 loop (cpu): 0.8 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): 0.7 0.9 dmft chemical pot (cpu,wall): 62.5 63.8 dmft transformation(cpu,wall): 0.0 0.0 dmft exact-diag (cpu,wall): 9.8 9.8 interstitial charge(cpu,wall): 0.8 0.8 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 53.999975 SUM OF EIGENVALUES: -66.299602 1193 FOURIER COEFFICIENTS CALCULATED LARGEST COMPONENTS: 5 5 10 =====>>> CPU TIME SUMMARY TOTAL : 84.2 ... 100. PERCENT PART FERMI : 0.1 ... 0. PERCENT PART CLM : 84.1 ... 100. 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