Running LAPW2 in single processor mode Modus: TOT no read error RECPR LIST: NOFI -------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = 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: 3.000000000000000E-002 BZ-integration with TETRA-program. icor=: 1 Equal occupancy of degenerate states, tol=: 0.1E-05 call eord... call dos... ILOOP 1 ILOOP 2 FERMI ENERGY AT 0.906903296061877 SUM RULE OF TETRAHEDRON INTEGRATION CHECKED call eweigh... k-pnt spin band energy old/new occ. 49 1 28 0.895951 0.001198/ 0.001275 49 1 28 0.895951 0.001352/ 0.001275 104 1 28 0.907769 0.000417/ 0.000267 104 1 28 0.907769 0.000117/ 0.000267 number of occupied bands: 29 highest energy: 0.936152033081300 Bandranges (emin - emax) and occupancy: band 1 -4.4383877574 -4.4367342627 0.200000D+01 band 2 -4.4367532024 -4.4351514656 0.200000D+01 band 3 -2.3037231518 -2.3017913609 0.200000D+01 band 4 -2.2498261425 -2.2389139615 0.200000D+01 band 5 -2.2488143680 -2.2385599824 0.200000D+01 band 6 -2.2384577096 -2.2304871576 0.200000D+01 band 7 -2.2384350952 -2.2296213092 0.200000D+01 band 8 -2.2321129947 -2.2278399934 0.200000D+01 band 9 -2.2302808979 -2.2278030301 0.200000D+01 band 10 -0.5098630649 -0.4948586358 0.200000D+01 band 11 -0.5024428067 -0.4810198200 0.200000D+01 band 12 -0.4951363827 -0.4783274499 0.200000D+01 band 13 0.0888006980 0.2246448813 0.200000D+01 band 14 0.2429891254 0.3635997437 0.200000D+01 band 15 0.4243767167 0.5387437620 0.200000D+01 band 16 0.4855571739 0.5752602665 0.200000D+01 band 17 0.5512365840 0.6284680328 0.200000D+01 band 18 0.5754636872 0.6697115232 0.200000D+01 band 19 0.6061986994 0.7369576851 0.200000D+01 band 20 0.6203112617 0.7369576851 0.200000D+01 band 21 0.6583984189 0.7624184505 0.200000D+01 band 22 0.6861582124 0.7883170833 0.200000D+01 band 23 0.7093355025 0.8603088405 0.200000D+01 band 24 0.7274869244 0.8716761908 0.200000D+01 band 25 0.7507993770 0.8716761908 0.200000D+01 band 26 0.8027417966 0.9195594686 0.198278D+01 band 27 0.8252000168 0.9318992888 0.180752D+01 band 28 0.8909870912 0.9471197707 0.194156D+00 band 29 0.8912311165 0.9549742690 0.155376D-01 band 30 0.9328965605 0.9643641326 0.000000D+00 band 31 0.9467089660 0.9683648667 0.000000D+00 band 32 0.9488006062 0.9757046529 0.000000D+00 band 33 0.9493230190 1.0211489046 0.000000D+00 band 34 0.9705215632 1.0725321359 0.000000D+00 band 35 0.9732482665 1.0974814683 0.000000D+00 band 36 1.0032227696 1.1538915905 0.000000D+00 band 37 1.1057395066 1.2135184152 0.000000D+00 band 38 1.1391369653 1.2954130820 0.000000D+00 band 39 1.1526197286 1.3107483789 0.000000D+00 band 40 1.2297431348 1.3902868694 0.000000D+00 band 41 1.2899495333 1.4165694944 0.000000D+00 band 42 1.3039124601 1.4299110323 0.000000D+00 band 43 1.3451875556 1.4967552736 0.000000D+00 band 44 1.3515676385 1.5776824272 0.000000D+00 band 45 1.3862261796 1.6547449032 0.000000D+00 band 46 1.4442547916 1.7001678103 0.000000D+00 band 47 1.5490620428 1.7407044942 0.000000D+00 band 48 1.6191096143 1.7866359225 0.000000D+00 band 49 1.7002638047 1.8815538125 0.000000D+00 band 50 1.7092826580 1.9564413749 0.000000D+00 band 51 1.7770498101 1.9928694963 0.000000D+00 band 52 1.8306170833 1.9971457601 0.000000D+00 band 53 1.8923250215 1.9997948576 0.000000D+00 band 54 1.9678309960 1.9990449942 0.000000D+00 eseper below EF 0.500000000000000 eseper minimum gap 5.000000000000000E-002 Energy to separate semicore and valence states: 0.374376716695638 :NOE : NUMBER OF ELECTRONS = 54.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.90690 wmist 53.9999999996739 FORCE-CALCULATION: F -------------------------------------------------------------------- W A V E F U N C T I O N S AND C H A R G E S IN S P H E R E S -------------------------------------------------------------------- :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 NOT EQUIV ATOM 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 0.538618E+00 0.358030E+00 0.116605E-01 -0.289304E+00 0.482177E-01 6 6 6 0 0.538618E+00 0.358030E+00 0.116605E-01 -0.289304E+00 0.482177E-01 6 6 6 1 -0.102468E+00 -0.628802E+00 -0.278267E+00 -0.145985E+00 0.159083E+00 5 5 5 1 -0.102468E+00 -0.628802E+00 -0.278267E+00 -0.145985E+00 0.159083E+00 5 5 5 2 -0.456320E+00 0.591278E-01 0.125794E+00 0.334363E+00 0.245082E-01 3 3 3 2 -0.456320E+00 0.591278E-01 0.125794E+00 0.334363E+00 0.245082E-01 3 3 3 3 -0.209629E+00 0.107571E+00 0.458690E+00 0.528066E+00 0.437285E+00 1 1 1 3 -0.209629E+00 0.107571E+00 0.458690E+00 0.528066E+00 0.437285E+00 1 1 1 4 0.738536E+00 0.884191E+00 -0.561640E-01 -0.283889E+00 0.453502E-02 0 0 0 4 0.738536E+00 0.884191E+00 -0.561640E-01 -0.283889E+00 0.453502E-02 0 0 0 5 0.850318E+00 0.145199E+01 -0.365709E-01 -0.250610E+00 0.144166E-02 0 0 0 5 0.850318E+00 0.145199E+01 -0.365709E-01 -0.250610E+00 0.144166E-02 0 0 0 6 0.935471E+00 0.202696E+01 -0.277897E-01 -0.231243E+00 0.704659E-03 0 0 0 6 0.935471E+00 0.202696E+01 -0.277897E-01 -0.231243E+00 0.704659E-03 0 0 0 7 0.100902E+01 0.262871E+01 -0.223941E-01 -0.216897E+00 0.402145E-03 0 0 0 7 0.100902E+01 0.262871E+01 -0.223941E-01 -0.216897E+00 0.402145E-03 0 0 0 8 0.107541E+01 0.326114E+01 -0.186748E-01 -0.205392E+00 0.250895E-03 0 0 0 8 0.107541E+01 0.326114E+01 -0.186748E-01 -0.205392E+00 0.250895E-03 0 0 0 0 -0.125976E+00 0.224469E+00 0 5 0 LO COEFFICIENT: l,A,B,C 0 0.09811 -4.53207 0.00000 LO COEFFICIENT: l,A,B,C 0 0.21159 0.00000 0.90468 1 0.232549E+00 -0.276684E+00 0 4 0 LO COEFFICIENT: l,A,B,C 1 0.98939 -0.36433 0.00000 LO COEFFICIENT: l,A,B,C 1 0.70910 0.00000 0.31245 LO COEFFICIENT: l,A,B,C 2 0.86957 3.15436 0.00000 LO COEFFICIENT: l,A,B,C 3 0.95724 0.43748 0.00000 atom 1 ncomu 0 lmmax 6 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 0 TOTAL CHARGE INSIDE SPHERE 1: 9.662983 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0435 5.3832 0.7338 1.4976 1.8038 3.5794 0.0000 0.0943 0.1067 0.1709 0.3619 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: 1.9549 -2.2854 5.1367 -0.4846 0.0339 0.2498 0.0092 0.2771 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: 0.0886 0.5963 0.2465 0.6989 0.6999 0.7248 1.4883 0.8333 EFG INSIDE SPHERE 1: -36.042670 UP TO R = 2.5000000 :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 0.554560E+00 -0.138509E-01 -0.901203E-01 -0.321516E+00 0.121684E-01 4 4 4 0 0.554560E+00 -0.138509E-01 -0.901203E-01 -0.321516E+00 0.121684E-01 4 4 4 1 -0.606608E+00 -0.271987E+00 0.389882E-01 0.313485E+00 0.269769E-01 3 3 3 1 -0.606608E+00 -0.271987E+00 0.389882E-01 0.313485E+00 0.269769E-01 3 3 3 2 -0.261399E+00 0.190011E+00 0.337676E+00 0.441496E+00 0.195122E+00 1 1 1 2 -0.261399E+00 0.190011E+00 0.337676E+00 0.441496E+00 0.195122E+00 1 1 1 3 0.714060E+00 0.634712E+00 -0.773511E-01 -0.320205E+00 0.890368E-02 0 0 0 3 0.714060E+00 0.634712E+00 -0.773511E-01 -0.320205E+00 0.890368E-02 0 0 0 4 0.856995E+00 0.123906E+01 -0.438391E-01 -0.272888E+00 0.196004E-02 0 0 0 4 0.856995E+00 0.123906E+01 -0.438391E-01 -0.272888E+00 0.196004E-02 0 0 0 5 0.955686E+00 0.184204E+01 -0.321357E-01 -0.249804E+00 0.873050E-03 0 0 0 5 0.955686E+00 0.184204E+01 -0.321357E-01 -0.249804E+00 0.873050E-03 0 0 0 6 0.103951E+01 0.248023E+01 -0.253594E-01 -0.233216E+00 0.472582E-03 0 0 0 6 0.103951E+01 0.248023E+01 -0.253594E-01 -0.233216E+00 0.472582E-03 0 0 0 7 0.111471E+01 0.315830E+01 -0.208299E-01 -0.220069E+00 0.283880E-03 0 0 0 7 0.111471E+01 0.315830E+01 -0.208299E-01 -0.220069E+00 0.283880E-03 0 0 0 8 0.118393E+01 0.387644E+01 -0.175690E-01 -0.209155E+00 0.182603E-03 0 0 0 8 0.118393E+01 0.387644E+01 -0.175690E-01 -0.209155E+00 0.182603E-03 0 0 0 0 -0.582720E-01 0.951494E-01 0 3 0 LO COEFFICIENT: l,A,B,C 0 0.82739 5.09137 0.00000 LO COEFFICIENT: l,A,B,C 0 0.10388 0.00000 0.98863 1 0.717545E-01 -0.182029E+00 0 2 0 LO COEFFICIENT: l,A,B,C 1 0.36441 5.66976 0.00000 LO COEFFICIENT: l,A,B,C 1 0.11422 0.00000 0.96562 2 -0.391314E+00 -0.461288E-02 0 1 0 LO COEFFICIENT: l,A,B,C 2 0.94621 0.73247 0.00000 LO COEFFICIENT: l,A,B,C 2 2.77728 0.00000 -1.85523 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 0 TOTAL CHARGE INSIDE SPHERE 2: 14.561659 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.3020 6.2869 5.9377 0.0296 2.0917 4.1952 0.0000 1.1187 1.3561 0.9547 2.5082 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: 2.0943 -4.2147 5.9897 -2.2095 0.1890 0.2642 0.0049 0.1307 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: 0.2077 0.5894 0.2972 0.7216 5.7487 0.6979 0.0247 0.6920 EFG INSIDE SPHERE 2: -1.582697 UP TO R = 2.3600000 :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 0.434857E+00 -0.434188E+00 -0.164968E+00 -0.361752E+00 0.275634E-01 2 2 2 0 0.434857E+00 -0.434188E+00 -0.164968E+00 -0.361752E+00 0.275634E-01 2 2 2 1 -0.576088E+00 0.125574E+00 0.129470E+00 0.369191E+00 0.172920E-01 1 1 1 1 -0.576088E+00 0.125574E+00 0.129470E+00 0.369191E+00 0.172920E-01 1 1 1 2 0.698090E+00 0.256045E+00 -0.107923E+00 -0.367537E+00 0.127273E-01 0 0 0 2 0.698090E+00 0.256045E+00 -0.107923E+00 -0.367537E+00 0.127273E-01 0 0 0 3 0.910130E+00 0.100351E+01 -0.553974E-01 -0.312622E+00 0.244935E-02 0 0 0 3 0.910130E+00 0.100351E+01 -0.553974E-01 -0.312622E+00 0.244935E-02 0 0 0 4 0.104406E+01 0.174328E+01 -0.384801E-01 -0.283518E+00 0.974662E-03 0 0 0 4 0.104406E+01 0.174328E+01 -0.384801E-01 -0.283518E+00 0.974662E-03 0 0 0 5 0.115449E+01 0.253759E+01 -0.293079E-01 -0.262706E+00 0.487120E-03 0 0 0 5 0.115449E+01 0.253759E+01 -0.293079E-01 -0.262706E+00 0.487120E-03 0 0 0 6 0.125191E+01 0.339137E+01 -0.234593E-01 -0.246400E+00 0.275492E-03 0 0 0 6 0.125191E+01 0.339137E+01 -0.234593E-01 -0.246400E+00 0.275492E-03 0 0 0 7 0.134057E+01 0.430380E+01 -0.193979E-01 -0.233024E+00 0.168990E-03 0 0 0 7 0.134057E+01 0.430380E+01 -0.193979E-01 -0.233024E+00 0.168990E-03 0 0 0 8 0.142274E+01 0.527276E+01 -0.164192E-01 -0.221730E+00 0.109941E-03 0 0 0 8 0.142274E+01 0.527276E+01 -0.164192E-01 -0.221730E+00 0.109941E-03 0 0 0 0 0.503266E+00 -0.274020E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.91611 2.41488 0.00000 LO COEFFICIENT: l,A,B,C 0 6.65835 0.00000 -5.75328 LO COEFFICIENT: l,A,B,C 1 0.86311 3.84046 0.00000 LO COEFFICIENT: l,A,B,C 2 0.80779 5.22510 0.00000 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 0 TOTAL CHARGE INSIDE SPHERE 3: 2.182753 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.8471 1.1229 0.1866 0.0209 0.3602 0.7627 0.0000 0.0422 0.0310 0.0447 0.0688 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: 0.7798 0.2347 0.0480 0.0624 0.0065 -0.6859 0.0016 -1.2645 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: 0.0673 0.6768 1.0749 0.6299 0.1801 0.7359 0.0193 0.7340 EFG INSIDE SPHERE 3: 1.307807 UP TO R = 2.0900000 atpar (cpu,wall): 0.0 0.0 readvec (cpu,wall): 0.1 0.2 readvec, read only (cpu,wall): 0.0 0.1 blocked loop (cpu): 2.2 2.1 reduced (cpu): 0.1 0.1 ilm-tot loop (cpu): 5.6 6.0 ilm-1 loop (cpu): 1.1 ilm-2 loop (cpu): 2.0 ilm-3 loop (cpu): 2.3 write-clm (cpu,wall): 0.0 0.0 write-scf (cpu,wall): 0.0 0.0 write-efg (cpu,wakk): 0.0 0.0 write (cpu,wall): 0.0 0.0 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 54.000000 SUM OF EIGENVALUES: -33.132625 max k indices: 4 4 9 n,iff1,iff2,iff3 353 24 24 45 FORCE-CALCULATION: F 1193 FOURIER COEFFICIENTS CALCULATED LARGEST COMPONENTS: 5 5 10 =====>>> CPU TIME SUMMARY TOTAL : 15.3 ... 100. PERCENT PART FERMI : 0.1 ... 1. PERCENT PART CLM : 8.1 ... 53. PERCENT PART FOURIR : 7.1 ... 46. PERCENT =====>>> WALL TIME SUMMARY TOTAL : 15.8 ... 100. PERCENT PART FERMI : 0.1 ... 1. PERCENT PART CLM : 8.6 ... 54. PERCENT PART FOURIR : 7.1 ... 45. PERCENT