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 = FeSe LATTICE = P LATTICE CONSTANTS ARE = 7.1288060 7.1288060 10.4345050 NUMBER OF ATOMS IN UNITCELL = 2 MODE OF CALCULATION IS = RELA TYPE OF COORDINATES IN DSPLIT= generate new recprlist KXMAX,KYMAX,KZMAX 13 13 19 1200 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 1200 KVEC( 1) = 0 0 0 0.0000 1 KVEC( 2) = 0 0 -1 0.6022 2 KVEC( 3) = -1 0 0 0.8814 4 KVEC( 4) = -1 0 -1 1.0674 8 KVEC( 5) = 0 0 -2 1.2043 2 KVEC( 6) = -1 -1 0 1.2465 4 KVEC( 7) = -1 -1 -1 1.3843 8 KVEC( 8) = -1 0 -2 1.4924 8 KVEC( 9) = -1 -1 -2 1.7332 8 KVEC( 10) = -2 0 0 1.7628 4 KVEC( 11) = 0 0 -3 1.8065 2 KVEC( 12) = -2 0 -1 1.8628 8 KVEC( 13) = -2 -1 0 1.9708 8 KVEC( 14) = -1 0 -3 2.0100 8 KVEC( 15) = -2 -1 -1 2.0608 16 KVEC( 16) = -2 0 -2 2.1349 8 KVEC( 17) = -1 -1 -3 2.1948 8 KVEC( 18) = -2 -1 -2 2.3097 16 KVEC( 19) = 0 0 -4 2.4086 2 KVEC( 20) = -2 -2 0 2.4929 4 KVEC( 21) = -2 0 -3 2.5240 8 KVEC( 22) = -2 -2 -1 2.5646 8 KVEC( 23) = -1 0 -4 2.5648 8 KVEC( 24) = -3 0 0 2.6441 4 KVEC( 25) = -2 -1 -3 2.6735 16 KVEC( 26) = -3 0 -1 2.7118 8 KVEC( 27) = -1 -1 -4 2.7120 8 KVEC( 28) = -2 -2 -2 2.7686 8 KVEC( 29) = -3 -1 0 2.7872 8 KVEC( 30) = -3 -1 -1 2.8515 16 KVEC( 31) = -3 0 -2 2.9055 8 KVEC( 32) = -2 0 -4 2.9848 8 KVEC( 33) = 0 0 -5 3.0108 2 KVEC( 34) = -3 -1 -2 3.0362 16 KVEC( 35) = -2 -2 -3 3.0786 8 KVEC( 36) = -2 -1 -4 3.1122 16 KVEC( 37) = -1 0 -5 3.1371 8 KVEC( 38) = -3 -2 0 3.1779 8 KVEC( 39) = -3 0 -3 3.2023 8 KVEC( 40) = -3 -2 -1 3.2344 16 KVEC( 41) = -1 -1 -5 3.2586 8 KVEC( 42) = -3 -1 -3 3.3214 16 KVEC( 43) = -3 -2 -2 3.3984 16 KVEC( 44) = -2 -2 -4 3.4664 8 KVEC( 45) = -2 0 -5 3.4889 8 KVEC( 46) = -4 0 0 3.5255 4 KVEC( 47) = -4 0 -1 3.5766 8 KVEC( 48) = -3 0 -4 3.5767 8 KVEC( 49) = -2 -1 -5 3.5985 16 KVEC( 50) = 0 0 -6 3.6129 2 KVEC( 51) = -4 -1 0 3.6340 8 KVEC( 52) = -3 -2 -3 3.6554 16 KVEC( 53) = -4 -1 -1 3.6836 16 KVEC( 54) = -3 -1 -4 3.6837 16 KVEC( 55) = -1 0 -6 3.7189 8 KVEC( 56) = -4 0 -2 3.7255 8 KVEC( 57) = -3 -3 0 3.7394 4 KVEC( 58) = -3 -3 -1 3.7876 8 KVEC( 59) = -1 -1 -6 3.8219 8 KVEC( 60) = -4 -1 -2 3.8284 16 KVEC( 61) = -2 -2 -5 3.9089 8 KVEC( 62) = -3 -3 -2 3.9285 8 KVEC( 63) = -4 -2 0 3.9417 8 KVEC( 64) = -4 0 -3 3.9614 8 KVEC( 65) = -4 -2 -1 3.9874 16 KVEC( 66) = -3 -2 -4 3.9875 16 KVEC( 67) = -3 0 -5 4.0070 8 KVEC( 68) = -2 0 -6 4.0200 8 KVEC( 69) = -4 -1 -3 4.0583 16 KVEC( 70) = -3 -1 -5 4.1028 16 KVEC( 71) = -2 -1 -6 4.1155 16 KVEC( 72) = -4 -2 -2 4.1215 16 KVEC( 73) = -3 -3 -3 4.1529 8 KVEC( 74) = 0 0 -7 4.2151 2 KVEC( 75) = -4 0 -4 4.2697 8 KVEC( 76) = -1 0 -7 4.3062 8 KVEC( 77) = -4 -2 -3 4.3359 16 KVEC( 78) = -4 -1 -4 4.3598 16 KVEC( 79) = -3 -2 -5 4.3776 16 KVEC( 80) = -2 -2 -6 4.3895 8 KVEC( 81) = -1 -1 -7 4.3955 8 KVEC( 82) = -5 0 0 4.4069 4 KVEC( 83) = -4 -3 0 4.4069 8 KVEC( 84) = -5 0 -1 4.4478 8 KVEC( 85) = -4 -3 -1 4.4478 16 KVEC( 86) = -3 -3 -4 4.4480 8 KVEC( 87) = -3 0 -6 4.4771 8 KVEC( 88) = -5 -1 0 4.4942 8 KVEC( 89) = -5 -1 -1 4.5343 16 KVEC( 90) = -3 -1 -6 4.5631 16 KVEC( 91) = -5 0 -2 4.5685 8 KVEC( 92) = -4 -3 -2 4.5685 16 KVEC( 93) = -2 0 -7 4.5688 8 KVEC( 94) = -4 -2 -4 4.6193 16 KVEC( 95) = -4 0 -5 4.6362 8 KVEC( 96) = -5 -1 -2 4.6527 16 KVEC( 97) = -2 -1 -7 4.6531 16 KVEC( 98) = -4 -1 -5 4.7192 16 KVEC( 99) = -5 -2 0 4.7464 8 KVEC( 100) = -5 0 -3 4.7628 8 KVEC( 101) = -4 -3 -3 4.7628 16 KVEC( 102) = -5 -2 -1 4.7844 16 KVEC( 103) = -3 -3 -5 4.8008 8 KVEC( 104) = -3 -2 -6 4.8117 16 KVEC( 105) = 0 0 -8 4.8172 2 KVEC( 106) = -5 -1 -3 4.8436 16 KVEC( 107) = -5 -2 -2 4.8968 16 KVEC( 108) = -2 -2 -7 4.8971 8 KVEC( 109) = -1 0 -8 4.8972 8 KVEC( 110) = -4 -2 -5 4.9600 16 KVEC( 111) = -3 0 -7 4.9758 8 KVEC( 112) = -1 -1 -8 4.9759 8 KVEC( 113) = -4 -4 0 4.9858 4 KVEC( 114) = -4 -4 -1 5.0221 8 KVEC( 115) = -5 0 -4 5.0222 8 KVEC( 116) = -4 -3 -4 5.0222 16 KVEC( 117) = -4 0 -6 5.0480 8 KVEC( 118) = -3 -1 -7 5.0532 16 KVEC( 119) = -5 -2 -3 5.0785 16 KVEC( 120) = -5 -1 -4 5.0989 16 KVEC( 121) = -4 -1 -6 5.1244 16 KVEC( 122) = -4 -4 -2 5.1292 8 KVEC( 123) = -2 0 -8 5.1296 8 KVEC( 124) = -5 -3 0 5.1393 8 KVEC( 125) = -5 -3 -1 5.1744 16 KVEC( 126) = -3 -3 -6 5.1996 8 KVEC( 127) = -2 -1 -8 5.2048 16 KVEC( 128) = -5 -3 -2 5.2785 16 KVEC( 129) = -3 -2 -7 5.2788 16 KVEC( 130) = -6 0 0 5.2883 4 KVEC( 131) = -4 -4 -3 5.3030 8 KVEC( 132) = -6 0 -1 5.3225 8 KVEC( 133) = -5 -2 -4 5.3225 16 KVEC( 134) = -5 0 -5 5.3372 8 KVEC( 135) = -4 -3 -5 5.3372 16 KVEC( 136) = -4 -2 -6 5.3469 16 KVEC( 137) = -6 -1 0 5.3612 8 KVEC( 138) = -6 -1 -1 5.3949 16 KVEC( 139) = -5 -1 -5 5.4095 16 KVEC( 140) = 0 0 -9 5.4194 2 KVEC( 141) = -6 0 -2 5.4237 8 KVEC( 142) = -2 -2 -8 5.4241 8 KVEC( 143) = -5 -3 -3 5.4475 16 KVEC( 144) = -1 0 -9 5.4906 8 KVEC( 145) = -6 -1 -2 5.4948 16 KVEC( 146) = -4 0 -7 5.4951 8 KVEC( 147) = -3 0 -8 5.4952 8 KVEC( 148) = -4 -4 -4 5.5371 8 KVEC( 149) = -1 -1 -9 5.5609 8 KVEC( 150) = -4 -1 -7 5.5653 16 KVEC( 151) = -3 -1 -8 5.5654 16 KVEC( 152) = -6 -2 0 5.5743 8 KVEC( 153) = -6 0 -3 5.5883 8 KVEC( 154) = -6 -2 -1 5.6068 16 KVEC( 155) = -5 -2 -5 5.6208 16 KVEC( 156) = -3 -3 -7 5.6347 8 KVEC( 157) = -5 -4 0 5.6436 8 KVEC( 158) = -6 -1 -3 5.6574 16 KVEC( 159) = -5 -4 -1 5.6756 16 KVEC( 160) = -5 -3 -4 5.6757 16 KVEC( 161) = -5 0 -6 5.6986 8 KVEC( 162) = -4 -3 -6 5.6986 16 KVEC( 163) = -2 0 -9 5.6989 8 KVEC( 164) = -6 -2 -2 5.7029 16 KVEC( 165) = -5 -1 -6 5.7664 16 KVEC( 166) = -2 -1 -9 5.7666 16 KVEC( 167) = -5 -4 -2 5.7707 16 KVEC( 168) = -4 -2 -7 5.7709 16 KVEC( 169) = -3 -2 -8 5.7710 16 KVEC( 170) = -6 0 -4 5.8110 8 KVEC( 171) = -4 -4 -5 5.8244 8 KVEC( 172) = -6 -2 -3 5.8597 16 KVEC( 173) = -6 -1 -4 5.8774 16 KVEC( 174) = -6 -3 0 5.9125 8 KVEC( 175) = -5 -4 -3 5.9257 16 KVEC( 176) = -6 -3 -1 5.9431 16 KVEC( 177) = -5 -3 -5 5.9563 16 KVEC( 178) = -5 -2 -6 5.9650 16 KVEC( 179) = -2 -2 -9 5.9653 8 KVEC( 180) = -4 0 -8 5.9695 8 KVEC( 181) = 0 0 -10 6.0215 2 KVEC( 182) = -3 0 -9 6.0300 8 KVEC( 183) = -6 -3 -2 6.0339 16 KVEC( 184) = -4 -1 -8 6.0342 16 KVEC( 185) = -6 -2 -4 6.0725 16 KVEC( 186) = -6 0 -5 6.0853 8 KVEC( 187) = -1 0 -10 6.0857 8 KVEC( 188) = -3 -1 -9 6.0941 16 KVEC( 189) = -5 0 -7 6.0982 8 KVEC( 190) = -4 -3 -7 6.0982 16 KVEC( 191) = -3 -3 -8 6.0983 8 KVEC( 192) = -5 -4 -4 6.1361 16 KVEC( 193) = -6 -1 -5 6.1488 16 KVEC( 194) = -1 -1 -10 6.1492 8 KVEC( 195) = -4 -4 -6 6.1573 8 KVEC( 196) = -5 -1 -7 6.1615 16 KVEC( 197) = -7 0 0 6.1697 4 KVEC( 198) = -6 -3 -3 6.1823 16 KVEC( 199) = -7 0 -1 6.1990 8 KVEC( 200) = -4 -2 -8 6.2243 16 KVEC( 201) = -7 -1 0 6.2323 8 KVEC( 202) = -5 -5 0 6.2323 4 KVEC( 203) = -7 -1 -1 6.2613 16 KVEC( 204) = -5 -5 -1 6.2613 8 KVEC( 205) = -2 0 -10 6.2743 8 KVEC( 206) = -5 -3 -6 6.2822 16 KVEC( 207) = -3 -2 -9 6.2824 16 KVEC( 208) = -7 0 -2 6.2861 8 KVEC( 209) = -6 -2 -5 6.3355 16 KVEC( 210) = -2 -1 -10 6.3359 16 KVEC( 211) = -7 -1 -2 6.3476 16 KVEC( 212) = -5 -5 -2 6.3476 8 KVEC( 213) = -5 -2 -7 6.3478 16 KVEC( 214) = -6 -4 0 6.3557 8 KVEC( 215) = -6 -4 -1 6.3842 16 KVEC( 216) = -6 -3 -4 6.3843 16 KVEC( 217) = -5 -4 -5 6.3965 16 KVEC( 218) = -6 0 -6 6.4046 8 KVEC( 219) = -7 -2 0 6.4165 8 KVEC( 220) = -7 0 -3 6.4287 8 KVEC( 221) = -7 -2 -1 6.4447 16 KVEC( 222) = -6 -1 -6 6.4650 16 KVEC( 223) = -4 0 -9 6.4652 8 KVEC( 224) = -6 -4 -2 6.4688 16 KVEC( 225) = -7 -1 -3 6.4888 16 KVEC( 226) = -5 -5 -3 6.4888 8 KVEC( 227) = -2 -2 -10 6.5172 8 KVEC( 228) = -4 -1 -9 6.5250 16 KVEC( 229) = -7 -2 -2 6.5286 16 KVEC( 230) = -4 -4 -7 6.5288 8 KVEC( 231) = -5 0 -8 6.5289 8 KVEC( 232) = -4 -3 -8 6.5289 16 KVEC( 233) = -3 0 -10 6.5765 8 KVEC( 234) = -3 -3 -9 6.5843 8 KVEC( 235) = -5 -1 -8 6.5881 16 KVEC( 236) = -6 -4 -3 6.6075 16 KVEC( 237) = -7 0 -4 6.6232 8 KVEC( 238) = 0 0 -11 6.6237 2 KVEC( 239) = -6 -3 -5 6.6349 16 KVEC( 240) = -3 -1 -10 6.6353 16 KVEC( 241) = -6 -2 -6 6.6428 16 KVEC( 242) = -5 -3 -7 6.6467 16 KVEC( 243) = -7 -2 -3 6.6660 16 KVEC( 244) = -7 -1 -4 6.6815 16 KVEC( 245) = -5 -5 -4 6.6815 8 KVEC( 246) = -1 0 -11 6.6821 8 KVEC( 247) = -5 -4 -6 6.7010 16 KVEC( 248) = -4 -2 -9 6.7012 16 KVEC( 249) = -7 -3 0 6.7124 8 KVEC( 250) = -7 -3 -1 6.7393 16 KVEC( 251) = -1 -1 -11 6.7400 8 KVEC( 252) = -6 0 -7 6.7626 8 KVEC( 253) = -5 -2 -8 6.7627 16 KVEC( 254) = -6 -4 -4 6.7968 16 KVEC( 255) = -3 -2 -10 6.8087 16 KVEC( 256) = -7 -3 -2 6.8196 16 KVEC( 257) = -6 -1 -7 6.8198 16 KVEC( 258) = -7 -2 -4 6.8537 16 KVEC( 259) = -2 0 -11 6.8542 8 KVEC( 260) = -7 0 -5 6.8651 8 KVEC( 261) = -6 -5 0 6.8838 8 KVEC( 262) = -6 -5 -1 6.9101 16 KVEC( 263) = -2 -1 -11 6.9107 16 KVEC( 264) = -7 -1 -5 6.9214 16 KVEC( 265) = -5 -5 -5 6.9214 8 KVEC( 266) = -6 -3 -6 6.9290 16 KVEC( 267) = -4 -4 -8 6.9328 8 KVEC( 268) = -7 -3 -3 6.9512 16 KVEC( 269) = -4 0 -10 6.9777 8 KVEC( 270) = -5 0 -9 6.9850 8 KVEC( 271) = -4 -3 -9 6.9850 16 KVEC( 272) = -6 -5 -2 6.9883 16 KVEC( 273) = -6 -2 -7 6.9886 16 KVEC( 274) = -6 -4 -5 7.0328 16 KVEC( 275) = -4 -1 -10 7.0331 16 KVEC( 276) = -5 -1 -9 7.0404 16 KVEC( 277) = -5 -4 -7 7.0439 16 KVEC( 278) = -5 -3 -8 7.0440 16 KVEC( 279) = -8 0 0 7.0510 4 KVEC( 280) = -8 0 -1 7.0767 8 KVEC( 281) = -2 -2 -11 7.0773 8 KVEC( 282) = -7 -2 -5 7.0878 16 KVEC( 283) = -3 -3 -10 7.0882 8 KVEC( 284) = -8 -1 0 7.1059 8 KVEC( 285) = -7 -4 0 7.1059 8 KVEC( 286) = -6 -5 -3 7.1169 16 KVEC( 287) = -8 -1 -1 7.1314 16 KVEC( 288) = -7 -4 -1 7.1314 16 KVEC( 289) = -7 -3 -4 7.1315 16 KVEC( 290) = -3 0 -11 7.1320 8 KVEC( 291) = -7 0 -6 7.1497 8 KVEC( 292) = -8 0 -2 7.1531 8 KVEC( 293) = -6 0 -8 7.1534 8 KVEC( 294) = -3 -1 -11 7.1862 16 KVEC( 295) = -4 -2 -10 7.1969 16 KVEC( 296) = -7 -1 -6 7.2038 16 KVEC( 297) = -5 -5 -6 7.2038 8 KVEC( 298) = -5 -2 -9 7.2040 16 KVEC( 299) = -8 -1 -2 7.2072 16 KVEC( 300) = -7 -4 -2 7.2072 16 KVEC( 301) = -6 -1 -8 7.2075 16 KVEC( 302) = 0 0 -12 7.2259 2 KVEC( 303) = -6 -3 -7 7.2611 16 KVEC( 304) = -8 -2 0 7.2680 8 KVEC( 305) = -8 0 -3 7.2788 8 KVEC( 306) = -1 0 -12 7.2794 8 KVEC( 307) = -8 -2 -1 7.2929 16 KVEC( 308) = -6 -5 -4 7.2930 16 KVEC( 309) = -6 -4 -6 7.3108 16 KVEC( 310) = -8 -1 -3 7.3319 16 KVEC( 311) = -7 -4 -3 7.3319 16 KVEC( 312) = -1 -1 -12 7.3326 8 KVEC( 313) = -3 -2 -11 7.3466 16 KVEC( 314) = -7 -3 -5 7.3567 16 KVEC( 315) = -7 -2 -6 7.3638 16 KVEC( 316) = -4 -4 -9 7.3640 8 KVEC( 317) = -8 -2 -2 7.3671 16 KVEC( 318) = -6 -2 -8 7.3674 16 KVEC( 319) = -5 -4 -8 7.4200 16 KVEC( 320) = -2 0 -12 7.4378 8 KVEC( 321) = -8 0 -4 7.4511 8 KVEC( 322) = -5 0 -10 7.4619 8 KVEC( 323) = -4 -3 -10 7.4619 16 KVEC( 324) = -5 -3 -9 7.4687 16 KVEC( 325) = -7 0 -7 7.4721 8 KVEC( 326) = -6 -6 0 7.4788 4 KVEC( 327) = -8 -2 -3 7.4892 16 KVEC( 328) = -2 -1 -12 7.4898 16 KVEC( 329) = -6 -6 -1 7.5030 8 KVEC( 330) = -8 -1 -4 7.5030 16 KVEC( 331) = -7 -4 -4 7.5030 16 KVEC( 332) = -4 0 -11 7.5035 8 KVEC( 333) = -6 -5 -5 7.5134 16 KVEC( 334) = -5 -1 -10 7.5138 16 KVEC( 335) = -7 -1 -7 7.5239 16 KVEC( 336) = -5 -5 -7 7.5239 8 KVEC( 337) = -8 -3 0 7.5305 8 KVEC( 338) = -8 -3 -1 7.5545 16 KVEC( 339) = -4 -1 -11 7.5551 16 KVEC( 340) = -6 0 -9 7.5720 8 KVEC( 341) = -6 -6 -2 7.5751 8 KVEC( 342) = -7 -5 0 7.5819 8 KVEC( 343) = -7 -5 -1 7.6058 16 KVEC( 344) = -3 -3 -11 7.6063 8 KVEC( 345) = -7 -3 -6 7.6230 16 KVEC( 346) = -6 -1 -9 7.6232 16 KVEC( 347) = -8 -3 -2 7.6262 16 KVEC( 348) = -6 -4 -7 7.6264 16 KVEC( 349) = -6 -3 -8 7.6265 16 KVEC( 350) = -2 -2 -12 7.6438 8 KVEC( 351) = -8 -2 -4 7.6568 16 KVEC( 352) = -8 0 -5 7.6669 8 KVEC( 353) = -5 -2 -10 7.6673 16 KVEC( 354) = -7 -5 -2 7.6770 16 KVEC( 355) = -7 -2 -7 7.6772 16 KVEC( 356) = -6 -6 -3 7.6938 8 KVEC( 357) = -3 0 -12 7.6944 8 KVEC( 358) = -4 -2 -11 7.7078 16 KVEC( 359) = -8 -1 -5 7.7174 16 KVEC( 360) = -7 -4 -5 7.7174 16 KVEC( 361) = -8 -3 -3 7.7442 16 KVEC( 362) = -3 -1 -12 7.7448 16 KVEC( 363) = -6 -5 -6 7.7743 16 KVEC( 364) = -6 -2 -9 7.7745 16 KVEC( 365) = -7 -5 -3 7.7941 16 KVEC( 366) = -4 -4 -10 7.8178 8 KVEC( 367) = -5 -4 -9 7.8243 16 KVEC( 368) = -7 0 -8 7.8275 8 KVEC( 369) = 0 0 -13 7.8280 2 KVEC( 370) = -6 -6 -4 7.8570 8 KVEC( 371) = -8 -2 -5 7.8670 16 KVEC( 372) = -7 -1 -8 7.8770 16 KVEC( 373) = -5 -5 -8 7.8770 8 KVEC( 374) = -1 0 -13 7.8775 8 KVEC( 375) = -8 -4 0 7.8833 8 KVEC( 376) = -3 -2 -12 7.8938 16 KVEC( 377) = -8 -4 -1 7.9063 16 KVEC( 378) = -8 -3 -4 7.9063 16 KVEC( 379) = -5 -3 -10 7.9165 16 KVEC( 380) = -8 0 -6 7.9228 8 KVEC( 381) = -7 -3 -7 7.9261 16 KVEC( 382) = -1 -1 -13 7.9266 8 KVEC( 383) = -9 0 0 7.9324 4 KVEC( 384) = -9 0 -1 7.9552 8 KVEC( 385) = -7 -5 -4 7.9553 16 KVEC( 386) = -5 0 -11 7.9558 8 KVEC( 387) = -4 -3 -11 7.9558 16 KVEC( 388) = -8 -1 -6 7.9717 16 KVEC( 389) = -7 -4 -6 7.9717 16 KVEC( 390) = -8 -4 -2 7.9748 16 KVEC( 391) = -6 -4 -8 7.9750 16 KVEC( 392) = -9 -1 0 7.9812 8 KVEC( 393) = -9 -1 -1 8.0039 16 KVEC( 394) = -5 -1 -11 8.0044 16 KVEC( 395) = -6 0 -10 8.0140 8 KVEC( 396) = -6 -3 -9 8.0204 16 KVEC( 397) = -9 0 -2 8.0233 8 KVEC( 398) = -7 -2 -8 8.0236 16 KVEC( 399) = -2 0 -13 8.0240 8 KVEC( 400) = -4 0 -12 8.0400 8 KVEC( 401) = -6 -6 -5 8.0620 8 KVEC( 402) = -6 -1 -10 8.0624 16 KVEC( 403) = -9 -1 -2 8.0716 16 KVEC( 404) = -6 -5 -7 8.0718 16 KVEC( 405) = -2 -1 -13 8.0723 16 KVEC( 406) = -8 -4 -3 8.0876 16 KVEC( 407) = -4 -1 -12 8.0882 16 KVEC( 408) = -8 -3 -5 8.1101 16 KVEC( 409) = -8 -2 -6 8.1165 16 KVEC( 410) = -9 -2 0 8.1259 8 KVEC( 411) = -7 -6 0 8.1259 8 KVEC( 412) = -9 0 -3 8.1355 8 KVEC( 413) = -3 -3 -12 8.1361 8 KVEC( 414) = -9 -2 -1 8.1482 16 KVEC( 415) = -7 -6 -1 8.1482 16 KVEC( 416) = -5 -2 -11 8.1487 16 KVEC( 417) = -7 -5 -5 8.1578 16 KVEC( 418) = -9 -1 -3 8.1831 16 KVEC( 419) = -6 -2 -10 8.2056 16 KVEC( 420) = -7 0 -9 8.2119 8 KVEC( 421) = -9 -2 -2 8.2147 16 KVEC( 422) = -7 -6 -2 8.2147 16 KVEC( 423) = -8 0 -7 8.2149 8 KVEC( 424) = -2 -2 -13 8.2154 8 KVEC( 425) = -4 -2 -12 8.2310 16 KVEC( 426) = -8 -4 -4 8.2430 16 KVEC( 427) = -5 -4 -10 8.2528 16 KVEC( 428) = -7 -1 -9 8.2590 16 KVEC( 429) = -5 -5 -9 8.2590 8 KVEC( 430) = -8 -1 -7 8.2620 16 KVEC( 431) = -7 -4 -7 8.2620 16 KVEC( 432) = -7 -3 -8 8.2621 16 KVEC( 433) = -3 0 -13 8.2625 8 KVEC( 434) = -9 0 -4 8.2900 8 KVEC( 435) = -4 -4 -11 8.2905 8 KVEC( 436) = -6 -6 -6 8.3057 8 KVEC( 437) = -3 -1 -13 8.3094 16 KVEC( 438) = -8 -5 0 8.3149 8 KVEC( 439) = -9 -2 -3 8.3243 16 KVEC( 440) = -7 -6 -3 8.3243 16 KVEC( 441) = -8 -5 -1 8.3367 16 KVEC( 442) = -9 -1 -4 8.3368 16 KVEC( 443) = -8 -3 -6 8.3524 16 KVEC( 444) = -6 -4 -9 8.3525 16 KVEC( 445) = -9 -3 0 8.3615 8 KVEC( 446) = -9 -3 -1 8.3832 16 KVEC( 447) = -5 -3 -11 8.3837 16 KVEC( 448) = -7 -5 -6 8.3987 16 KVEC( 449) = -7 -2 -9 8.3989 16 KVEC( 450) = -8 -5 -2 8.4017 16 KVEC( 451) = -8 -2 -7 8.4019 16 KVEC( 452) = -6 -5 -8 8.4019 16 KVEC( 453) = 0 0 -14 8.4302 2 KVEC( 454) = -8 -4 -5 8.4387 16 KVEC( 455) = -6 -3 -10 8.4390 16 KVEC( 456) = -9 -3 -2 8.4478 16 KVEC( 457) = -3 -2 -13 8.4485 16 KVEC( 458) = -5 0 -12 8.4637 8 KVEC( 459) = -4 -3 -12 8.4637 16 KVEC( 460) = -9 -2 -4 8.4754 16 KVEC( 461) = -7 -6 -4 8.4754 16 KVEC( 462) = -6 0 -11 8.4758 8 KVEC( 463) = -1 0 -14 8.4761 8 KVEC( 464) = -9 0 -5 8.4846 8 KVEC( 465) = -8 -5 -3 8.5089 16 KVEC( 466) = -5 -1 -12 8.5094 16 KVEC( 467) = -6 -1 -11 8.5215 16 KVEC( 468) = -1 -1 -14 8.5218 8 KVEC( 469) = -9 -1 -5 8.5302 16 KVEC( 470) = -8 0 -8 8.5395 8 KVEC( 471) = -9 -3 -3 8.5544 16 KVEC( 472) = -6 -6 -7 8.5848 8 KVEC( 473) = -8 -1 -8 8.5849 16 KVEC( 474) = -7 -4 -8 8.5849 16 KVEC( 475) = -4 0 -13 8.5853 8 KVEC( 476) = -2 0 -14 8.6125 8 KVEC( 477) = -7 0 -10 8.6211 8 KVEC( 478) = -7 -3 -9 8.6270 16 KVEC( 479) = -8 -3 -7 8.6299 16 KVEC( 480) = -4 -1 -13 8.6304 16 KVEC( 481) = -5 -2 -12 8.6453 16 KVEC( 482) = -8 -5 -4 8.6568 16 KVEC( 483) = -6 -2 -11 8.6572 16 KVEC( 484) = -2 -1 -14 8.6575 16 KVEC( 485) = -9 -2 -5 8.6658 16 KVEC( 486) = -7 -6 -5 8.6658 16 KVEC( 487) = -7 -1 -10 8.6661 16 KVEC( 488) = -5 -5 -10 8.6661 8 KVEC( 489) = -8 -4 -6 8.6718 16 KVEC( 490) = -7 -5 -7 8.6748 16 KVEC( 491) = -3 -3 -13 8.6753 8 KVEC( 492) = -9 -4 0 8.6806 8 KVEC( 493) = -9 -4 -1 8.7014 16 KVEC( 494) = -9 -3 -4 8.7015 16 KVEC( 495) = -5 -4 -11 8.7019 16 KVEC( 496) = -9 0 -6 8.7164 8 KVEC( 497) = -8 -2 -8 8.7195 16 KVEC( 498) = -7 -7 0 8.7252 4 KVEC( 499) = -7 -7 -1 8.7460 8 KVEC( 500) = -6 -4 -10 8.7552 16 KVEC( 501) = -9 -1 -6 8.7609 16 KVEC( 502) = -6 -5 -9 8.7611 16 KVEC( 503) = -9 -4 -2 8.7637 16 KVEC( 504) = -4 -2 -13 8.7644 16 KVEC( 505) = -4 -4 -12 8.7790 8 KVEC( 506) = -2 -2 -14 8.7910 8 KVEC( 507) = -7 -2 -10 8.7995 16 KVEC( 508) = -7 -7 -2 8.8079 8 KVEC( 509) = -10 0 0 8.8138 4 KVEC( 510) = -8 -6 0 8.8138 8 KVEC( 511) = -10 0 -1 8.8343 8 KVEC( 512) = -8 -6 -1 8.8343 16 KVEC( 513) = -3 0 -14 8.8351 8 KVEC( 514) = -8 -5 -5 8.8432 16 KVEC( 515) = -10 -1 0 8.8578 8 KVEC( 516) = -9 -4 -3 8.8666 16 KVEC( 517) = -5 -3 -12 8.8671 16 KVEC( 518) = -10 -1 -1 8.8782 16 KVEC( 519) = -6 -3 -11 8.8787 16 KVEC( 520) = -3 -1 -14 8.8790 16 KVEC( 521) = -9 -3 -5 8.8870 16 KVEC( 522) = -9 -2 -6 8.8929 16 KVEC( 523) = -7 -6 -6 8.8929 16 KVEC( 524) = -8 0 -9 8.8931 8 KVEC( 525) = -10 0 -2 8.8957 8 KVEC( 526) = -8 -6 -2 8.8957 16 KVEC( 527) = -6 -6 -8 8.8959 8 KVEC( 528) = -7 -7 -3 8.9103 8 KVEC( 529) = -8 -1 -9 8.9367 16 KVEC( 530) = -7 -4 -9 8.9367 16 KVEC( 531) = -10 -1 -2 8.9393 16 KVEC( 532) = -8 -4 -7 8.9394 16 KVEC( 533) = -8 -3 -8 8.9395 16 KVEC( 534) = -6 0 -12 8.9543 8 KVEC( 535) = -9 0 -7 8.9828 8 KVEC( 536) = -7 -5 -8 8.9828 16 KVEC( 537) = -5 0 -13 8.9832 8 KVEC( 538) = -4 -3 -13 8.9832 16 KVEC( 539) = -10 -2 0 8.9883 8 KVEC( 540) = -10 0 -3 8.9970 8 KVEC( 541) = -8 -6 -3 8.9970 16 KVEC( 542) = -6 -1 -12 8.9975 16 KVEC( 543) = -10 -2 -1 9.0085 16 KVEC( 544) = -9 -4 -4 9.0086 16 KVEC( 545) = -3 -2 -14 9.0092 16 KVEC( 546) = -7 -3 -10 9.0175 16 KVEC( 547) = -9 -1 -7 9.0259 16 KVEC( 548) = -5 -1 -13 9.0264 16 KVEC( 549) = 0 0 -15 9.0323 2 KVEC( 550) = -10 -1 -3 9.0401 16 KVEC( 551) = -7 -7 -4 9.0516 8 KVEC( 552) = -7 0 -11 9.0520 8 KVEC( 553) = -8 -5 -6 9.0659 16 KVEC( 554) = -8 -2 -9 9.0661 16 KVEC( 555) = -10 -2 -2 9.0687 16 KVEC( 556) = -9 -5 0 9.0744 8 KVEC( 557) = -1 0 -15 9.0752 8 KVEC( 558) = -9 -5 -1 9.0943 16 KVEC( 559) = -7 -1 -11 9.0948 16 KVEC( 560) = -5 -5 -11 9.0948 8 KVEC( 561) = -9 -3 -6 9.1087 16 KVEC( 562) = -1 -1 -15 9.1179 8 KVEC( 563) = -6 -2 -12 9.1261 16 KVEC( 564) = -10 0 -4 9.1370 8 KVEC( 565) = -8 -6 -4 9.1370 16 KVEC( 566) = -4 0 -14 9.1377 8 KVEC( 567) = -6 -5 -10 9.1458 16 KVEC( 568) = -9 -5 -2 9.1539 16 KVEC( 569) = -9 -2 -7 9.1541 16 KVEC( 570) = -7 -6 -7 9.1541 16 KVEC( 571) = -5 -2 -13 9.1546 16 KVEC( 572) = -10 -2 -3 9.1681 16 KVEC( 573) = -5 -4 -12 9.1686 16 KVEC( 574) = -10 -1 -4 9.1794 16 KVEC( 575) = -6 -4 -11 9.1798 16 KVEC( 576) = -4 -1 -14 9.1801 16 KVEC( 577) = -9 -4 -5 9.1879 16 KVEC( 578) = -10 -3 0 9.2019 8 KVEC( 579) = -2 0 -15 9.2027 8 KVEC( 580) = -10 -3 -1 9.2216 16 KVEC( 581) = -7 -2 -11 9.2220 16 KVEC( 582) = -3 -3 -14 9.2223 8 KVEC( 583) = -7 -7 -5 9.2301 8 KVEC( 584) = -6 -6 -9 9.2359 8 KVEC( 585) = -8 -4 -8 9.2386 16 KVEC( 586) = -2 -1 -15 9.2448 16 KVEC( 587) = -9 -5 -3 9.2524 16 KVEC( 588) = -8 0 -10 9.2723 8 KVEC( 589) = -8 -3 -9 9.2778 16 KVEC( 590) = -10 -3 -2 9.2803 16 KVEC( 591) = -9 0 -8 9.2806 8 KVEC( 592) = -4 -4 -13 9.2810 8 KVEC( 593) = -10 -2 -4 9.3055 16 KVEC( 594) = -4 -2 -14 9.3061 16 KVEC( 595) = -10 0 -5 9.3138 8 KVEC( 596) = -8 -6 -5 9.3138 16 KVEC( 597) = -8 -1 -10 9.3141 16 KVEC( 598) = -7 -4 -10 9.3141 16 KVEC( 599) = -7 -5 -9 9.3196 16 KVEC( 600) = -8 -5 -7 9.3223 16 KVEC( 601) = -9 -1 -8 9.3223 16 KVEC( 602) = -6 -3 -12 9.3365 16 KVEC( 603) = -10 -1 -5 9.3555 16 KVEC( 604) = -9 -3 -7 9.3638 16 KVEC( 605) = -5 -3 -13 9.3643 16 KVEC( 606) = -8 -7 0 9.3692 8 KVEC( 607) = -2 -2 -15 9.3700 8 KVEC( 608) = -10 -3 -3 9.3775 16 KVEC( 609) = -8 -7 -1 9.3885 16 KVEC( 610) = -9 -5 -4 9.3886 16 KVEC( 611) = -9 -4 -6 9.4024 16 KVEC( 612) = -3 0 -15 9.4114 8 KVEC( 613) = -7 -3 -11 9.4302 16 KVEC( 614) = -8 -2 -10 9.4384 16 KVEC( 615) = -7 -7 -6 9.4437 8 KVEC( 616) = -8 -7 -2 9.4463 16 KVEC( 617) = -9 -2 -8 9.4465 16 KVEC( 618) = -7 -6 -8 9.4465 16 KVEC( 619) = -6 0 -13 9.4469 8 KVEC( 620) = -3 -1 -15 9.4526 16 KVEC( 621) = -10 -2 -5 9.4792 16 KVEC( 622) = -6 -1 -13 9.4879 16 KVEC( 623) = -10 -4 0 9.4928 8 KVEC( 624) = -7 0 -12 9.5015 8 KVEC( 625) = -10 -4 -1 9.5118 16 KVEC( 626) = -10 -3 -4 9.5119 16 KVEC( 627) = -5 0 -14 9.5125 8 KVEC( 628) = -4 -3 -14 9.5125 16 KVEC( 629) = -10 0 -6 9.5256 8 KVEC( 630) = -8 -6 -6 9.5256 16 KVEC( 631) = -9 -6 0 9.5336 8 KVEC( 632) = -8 -7 -3 9.5418 16 KVEC( 633) = -7 -1 -12 9.5422 16 KVEC( 634) = -5 -5 -12 9.5422 8 KVEC( 635) = -9 -6 -1 9.5526 16 KVEC( 636) = -6 -5 -11 9.5530 16 KVEC( 637) = -5 -1 -14 9.5533 16 KVEC( 638) = -9 -5 -5 9.5608 16 KVEC( 639) = -10 -1 -6 9.5662 16 KVEC( 640) = -8 -4 -9 9.5664 16 KVEC( 641) = -10 -4 -2 9.5688 16 KVEC( 642) = -3 -2 -15 9.5751 16 KVEC( 643) = -6 -6 -10 9.6016 8 KVEC( 644) = -9 0 -9 9.6069 8 KVEC( 645) = -9 -6 -2 9.6093 16 KVEC( 646) = -8 -5 -8 9.6096 16 KVEC( 647) = -6 -2 -13 9.6099 16 KVEC( 648) = -6 -4 -12 9.6233 16 KVEC( 649) = 0 0 -16 9.6345 2 KVEC( 650) = -8 -3 -10 9.6420 16 KVEC( 651) = -9 -1 -9 9.6473 16 KVEC( 652) = -9 -4 -7 9.6498 16 KVEC( 653) = -9 -3 -8 9.6499 16 KVEC( 654) = -5 -4 -13 9.6503 16 KVEC( 655) = -10 -4 -3 9.6631 16 KVEC( 656) = -7 -2 -12 9.6636 16 KVEC( 657) = -8 -7 -4 9.6738 16 KVEC( 658) = -8 0 -11 9.6742 8 KVEC( 659) = -5 -2 -14 9.6745 16 KVEC( 660) = -1 0 -16 9.6747 8 KVEC( 661) = -10 -3 -5 9.6819 16 KVEC( 662) = -7 -5 -10 9.6822 16 KVEC( 663) = -10 -2 -6 9.6873 16 KVEC( 664) = -7 -7 -7 9.6900 8 KVEC( 665) = -11 0 0 9.6952 4 KVEC( 666) = -4 0 -15 9.6960 8 KVEC( 667) = -9 -6 -3 9.7032 16 KVEC( 668) = -11 0 -1 9.7139 8 KVEC( 669) = -8 -1 -11 9.7143 16 KVEC( 670) = -7 -4 -11 9.7143 16 KVEC( 671) = -1 -1 -16 9.7148 8 KVEC( 672) = -11 -1 0 9.7352 8 KVEC( 673) = -4 -1 -15 9.7360 16 KVEC( 674) = -11 -1 -1 9.7538 16 KVEC( 675) = -9 -5 -6 9.7672 16 KVEC( 676) = -9 -2 -9 9.7673 16 KVEC( 677) = -7 -6 -9 9.7673 16 KVEC( 678) = -11 0 -2 9.7697 8 KVEC( 679) = -10 0 -7 9.7698 8 KVEC( 680) = -8 -6 -7 9.7698 16 KVEC( 681) = -3 -3 -15 9.7758 8 KVEC( 682) = -10 -4 -4 9.7936 16 KVEC( 683) = -4 -4 -14 9.7942 8 KVEC( 684) = -2 0 -16 9.7944 8 KVEC( 685) = -11 -1 -2 9.8094 16 KVEC( 686) = -10 -1 -7 9.8095 16 KVEC( 687) = -6 -3 -13 9.8099 16 KVEC( 688) = -9 -6 -4 9.8331 16 KVEC( 689) = -8 -2 -11 9.8335 16 KVEC( 690) = -2 -1 -16 9.8340 16 KVEC( 691) = -8 -7 -5 9.8411 16 KVEC( 692) = -11 -2 0 9.8541 8 KVEC( 693) = -10 -5 0 9.8541 8 KVEC( 694) = -4 -2 -15 9.8549 16 KVEC( 695) = -11 0 -3 9.8620 8 KVEC( 696) = -7 -3 -12 9.8625 16 KVEC( 697) = -11 -2 -1 9.8725 16 KVEC( 698) = -10 -5 -1 9.8725 16 KVEC( 699) = -5 -3 -14 9.8732 16 KVEC( 700) = -10 -3 -6 9.8857 16 KVEC( 701) = -11 -1 -3 9.9013 16 KVEC( 702) = -8 -4 -10 9.9200 16 KVEC( 703) = -8 -5 -9 9.9251 16 KVEC( 704) = -11 -2 -2 9.9274 16 KVEC( 705) = -10 -5 -2 9.9274 16 KVEC( 706) = -10 -2 -7 9.9276 16 KVEC( 707) = -9 -4 -8 9.9277 16 KVEC( 708) = -6 0 -14 9.9516 8 KVEC( 709) = -2 -2 -16 9.9518 8 KVEC( 710) = -10 -4 -5 9.9588 16 KVEC( 711) = -9 0 -10 9.9590 8 KVEC( 712) = -9 -3 -9 9.9642 16 KVEC( 713) = -7 -7 -8 9.9667 8 KVEC( 714) = -7 0 -13 9.9671 8 KVEC( 715) = -8 -8 0 9.9717 4 KVEC( 716) = -6 -5 -12 9.9800 16 KVEC( 717) = -8 -8 -1 9.9898 8 KVEC( 718) = -11 0 -4 9.9899 8 KVEC( 719) = -6 -6 -11 9.9903 8 KVEC( 720) = -6 -1 -14 9.9905 16 KVEC( 721) = -3 0 -16 9.9907 8 KVEC( 722) = -9 -6 -5 9.9977 16 KVEC( 723) = -9 -1 -10 9.9980 16 KVEC( 724) = -9 -5 -7 10.0055 16 KVEC( 725) = -7 -1 -13 10.0060 16 KVEC( 726) = -5 -5 -13 10.0060 8 KVEC( 727) = -11 -2 -3 10.0183 16 KVEC( 728) = -10 -5 -3 10.0183 16 KVEC( 729) = -11 -1 -4 10.0287 16 KVEC( 730) = -8 -3 -11 10.0291 16 KVEC( 731) = -3 -1 -16 10.0295 16 KVEC( 732) = -8 -7 -6 10.0417 16 KVEC( 733) = -8 -8 -2 10.0441 8 KVEC( 734) = -10 0 -8 10.0443 8 KVEC( 735) = -8 -6 -8 10.0443 16 KVEC( 736) = -11 -3 0 10.0493 8 KVEC( 737) = -9 -7 0 10.0493 8 KVEC( 738) = -5 0 -15 10.0501 8 KVEC( 739) = -4 -3 -15 10.0501 16 KVEC( 740) = -11 -3 -1 10.0673 16 KVEC( 741) = -9 -7 -1 10.0673 16 KVEC( 742) = -7 -5 -11 10.0677 16 KVEC( 743) = -10 -1 -8 10.0829 16 KVEC( 744) = -6 -4 -13 10.0833 16 KVEC( 745) = -5 -1 -15 10.0886 16 KVEC( 746) = -8 0 -12 10.0960 8 KVEC( 747) = -6 -2 -14 10.1065 16 KVEC( 748) = -9 -2 -10 10.1138 16 KVEC( 749) = -7 -6 -10 10.1138 16 KVEC( 750) = -11 -3 -2 10.1212 16 KVEC( 751) = -9 -7 -2 10.1212 16 KVEC( 752) = -10 -3 -7 10.1213 16 KVEC( 753) = -7 -2 -13 10.1217 16 KVEC( 754) = -8 -8 -3 10.1340 8 KVEC( 755) = -8 -1 -12 10.1344 16 KVEC( 756) = -7 -4 -12 10.1344 16 KVEC( 757) = -11 -2 -4 10.1442 16 KVEC( 758) = -10 -5 -4 10.1442 16 KVEC( 759) = -5 -4 -14 10.1448 16 KVEC( 760) = -3 -2 -16 10.1450 16 KVEC( 761) = -11 0 -5 10.1519 8 KVEC( 762) = -10 -4 -6 10.1570 16 KVEC( 763) = -11 -1 -5 10.1901 16 KVEC( 764) = -9 -6 -6 10.1952 16 KVEC( 765) = -10 -2 -8 10.1978 16 KVEC( 766) = -5 -2 -15 10.2035 16 KVEC( 767) = -11 -3 -3 10.2104 16 KVEC( 768) = -9 -7 -3 10.2104 16 KVEC( 769) = -9 -4 -9 10.2334 16 KVEC( 770) = 0 0 -17 10.2366 2 KVEC( 771) = -8 -2 -12 10.2488 16 KVEC( 772) = -8 -8 -4 10.2584 8 KVEC( 773) = -4 0 -16 10.2593 8 KVEC( 774) = -8 -5 -10 10.2663 16 KVEC( 775) = -7 -7 -9 10.2713 8 KVEC( 776) = -8 -7 -7 10.2737 16 KVEC( 777) = -9 -5 -8 10.2737 16 KVEC( 778) = -1 0 -17 10.2745 8 KVEC( 779) = -10 -6 0 10.2786 8 KVEC( 780) = -10 -6 -1 10.2962 16 KVEC( 781) = -8 -4 -11 10.2966 16 KVEC( 782) = -6 -3 -14 10.2968 16 KVEC( 783) = -4 -1 -16 10.2970 16 KVEC( 784) = -11 -2 -5 10.3038 16 KVEC( 785) = -10 -5 -5 10.3038 16 KVEC( 786) = -9 -3 -10 10.3041 16 KVEC( 787) = -7 -3 -13 10.3118 16 KVEC( 788) = -1 -1 -17 10.3122 8 KVEC( 789) = -11 -4 0 10.3163 8 KVEC( 790) = -4 -4 -15 10.3170 8 KVEC( 791) = -11 -4 -1 10.3338 16 KVEC( 792) = -11 -3 -4 10.3339 16 KVEC( 793) = -9 -7 -4 10.3339 16 KVEC( 794) = -9 0 -11 10.3342 8 KVEC( 795) = -3 -3 -16 10.3347 8 KVEC( 796) = -11 0 -6 10.3465 8 KVEC( 797) = -10 0 -9 10.3466 8 KVEC( 798) = -8 -6 -9 10.3466 16 KVEC( 799) = -10 -6 -2 10.3489 16 KVEC( 800) = -9 -1 -11 10.3718 16 KVEC( 801) = -11 -1 -6 10.3840 16 KVEC( 802) = -10 -1 -9 10.3841 16 KVEC( 803) = -11 -4 -2 10.3863 16 KVEC( 804) = -10 -4 -7 10.3865 16 KVEC( 805) = -10 -3 -8 10.3865 16 KVEC( 806) = -2 0 -17 10.3873 8 KVEC( 807) = -5 -3 -15 10.3921 16 KVEC( 808) = -6 -6 -12 10.3993 8 KVEC( 809) = -4 -2 -16 10.4096 16 KVEC( 810) = -8 -8 -5 10.4163 8 KVEC( 811) = -9 -6 -7 10.4238 16 KVEC( 812) = -6 -5 -13 10.4242 16 KVEC( 813) = -2 -1 -17 10.4246 16 KVEC( 814) = -10 -6 -3 10.4361 16 KVEC( 815) = -8 -3 -12 10.4366 16 KVEC( 816) = -7 0 -14 10.4466 8 KVEC( 817) = -6 0 -15 10.4666 8 KVEC( 818) = -11 -4 -3 10.4733 16 KVEC( 819) = -7 -5 -12 10.4737 16 KVEC( 820) = -9 -2 -11 10.4835 16 KVEC( 821) = -7 -6 -11 10.4835 16 KVEC( 822) = -7 -1 -14 10.4838 16 KVEC( 823) = -5 -5 -14 10.4838 8 KVEC( 824) = -11 -3 -5 10.4906 16 KVEC( 825) = -9 -7 -5 10.4906 16 KVEC( 826) = -11 -2 -6 10.4956 16 KVEC( 827) = -10 -5 -6 10.4956 16 KVEC( 828) = -10 -2 -9 10.4957 16 KVEC( 829) = -6 -1 -15 10.5036 16 KVEC( 830) = -8 -7 -8 10.5351 16 KVEC( 831) = -8 0 -13 10.5354 8 KVEC( 832) = -2 -2 -17 10.5358 8 KVEC( 833) = -10 -6 -4 10.5570 16 KVEC( 834) = -6 -4 -14 10.5576 16 KVEC( 835) = -9 -4 -10 10.5646 16 KVEC( 836) = -9 -5 -9 10.5695 16 KVEC( 837) = -11 0 -7 10.5718 8 KVEC( 838) = -8 -1 -13 10.5722 16 KVEC( 839) = -7 -4 -13 10.5722 16 KVEC( 840) = -3 0 -17 10.5726 8 KVEC( 841) = -12 0 0 10.5766 4 KVEC( 842) = -12 0 -1 10.5937 8 KVEC( 843) = -11 -4 -4 10.5937 16 KVEC( 844) = -7 -2 -14 10.5943 16 KVEC( 845) = -5 0 -16 10.5945 8 KVEC( 846) = -4 -3 -16 10.5945 16 KVEC( 847) = -7 -7 -10 10.6013 8 KVEC( 848) = -8 -8 -6 10.6060 8 KVEC( 849) = -11 -1 -7 10.6085 16 KVEC( 850) = -3 -1 -17 10.6093 16 KVEC( 851) = -12 -1 0 10.6132 8 KVEC( 852) = -9 -8 0 10.6132 8 KVEC( 853) = -6 -2 -15 10.6140 16 KVEC( 854) = -12 -1 -1 10.6303 16 KVEC( 855) = -9 -8 -1 10.6303 16 KVEC( 856) = -8 -5 -11 10.6307 16 KVEC( 857) = -5 -1 -16 10.6311 16 KVEC( 858) = -12 0 -2 10.6449 8 KVEC( 859) = -10 -4 -8 10.6451 16 KVEC( 860) = -11 -5 0 10.6498 8 KVEC( 861) = -5 -4 -15 10.6505 16 KVEC( 862) = -11 -5 -1 10.6668 16 KVEC( 863) = -9 -3 -11 10.6672 16 KVEC( 864) = -10 0 -10 10.6744 8 KVEC( 865) = -8 -6 -10 10.6744 16 KVEC( 866) = -11 -3 -6 10.6790 16 KVEC( 867) = -9 -7 -6 10.6790 16 KVEC( 868) = -10 -3 -9 10.6792 16 KVEC( 869) = -12 -1 -2 10.6813 16 KVEC( 870) = -9 -8 -2 10.6813 16 KVEC( 871) = -9 -6 -8 10.6815 16 KVEC( 872) = -8 -2 -13 10.6819 16 KVEC( 873) = -8 -4 -12 10.6939 16 KVEC( 874) = -10 -6 -5 10.7104 16 KVEC( 875) = -10 -1 -10 10.7107 16 KVEC( 876) = -11 -5 -2 10.7176 16 KVEC( 877) = -11 -2 -7 10.7178 16 KVEC( 878) = -10 -5 -7 10.7178 16 KVEC( 879) = -3 -2 -17 10.7186 16 KVEC( 880) = -12 -2 0 10.7224 8 KVEC( 881) = -12 0 -3 10.7297 8 KVEC( 882) = -9 0 -12 10.7302 8 KVEC( 883) = -12 -2 -1 10.7393 16 KVEC( 884) = -5 -2 -16 10.7402 16 KVEC( 885) = -11 -4 -5 10.7467 16 KVEC( 886) = -10 -7 0 10.7586 8 KVEC( 887) = -12 -1 -3 10.7659 16 KVEC( 888) = -9 -8 -3 10.7659 16 KVEC( 889) = -9 -1 -12 10.7663 16 KVEC( 890) = -10 -7 -1 10.7754 16 KVEC( 891) = -7 -3 -14 10.7761 16 KVEC( 892) = -12 -2 -2 10.7899 16 KVEC( 893) = -6 -3 -15 10.7954 16 KVEC( 894) = -11 -5 -3 10.8019 16 KVEC( 895) = -10 -2 -10 10.8189 16 KVEC( 896) = -8 -7 -9 10.8237 16 KVEC( 897) = -10 -7 -2 10.8258 16 KVEC( 898) = -8 -8 -7 10.8260 8 KVEC( 899) = -11 0 -8 10.8260 8 KVEC( 900) = -6 -6 -13 10.8263 8 KVEC( 901) = -4 0 -17 10.8267 8 KVEC( 902) = 0 0 -18 10.8388 2 KVEC( 903) = -12 0 -4 10.8474 8 KVEC( 904) = -4 -4 -16 10.8481 8 KVEC( 905) = -11 -1 -8 10.8618 16 KVEC( 906) = -8 -3 -13 10.8622 16 KVEC( 907) = -4 -1 -17 10.8625 16 KVEC( 908) = -12 -2 -3 10.8736 16 KVEC( 909) = -9 -2 -12 10.8740 16 KVEC( 910) = -7 -6 -12 10.8740 16 KVEC( 911) = -1 0 -18 10.8746 8 KVEC( 912) = -12 -1 -4 10.8831 16 KVEC( 913) = -9 -8 -4 10.8831 16 KVEC( 914) = -6 -5 -14 10.8837 16 KVEC( 915) = -9 -5 -10 10.8905 16 KVEC( 916) = -10 -6 -6 10.8951 16 KVEC( 917) = -11 -3 -7 10.8975 16 KVEC( 918) = -9 -7 -7 10.8975 16 KVEC( 919) = -7 -5 -13 10.8979 16 KVEC( 920) = -3 -3 -17 10.8982 8 KVEC( 921) = -12 -3 0 10.9021 8 KVEC( 922) = -10 -7 -3 10.9092 16 KVEC( 923) = -1 -1 -18 10.9102 8 KVEC( 924) = -12 -3 -1 10.9187 16 KVEC( 925) = -11 -5 -4 10.9187 16 KVEC( 926) = -9 -4 -11 10.9191 16 KVEC( 927) = -5 -3 -16 10.9195 16 KVEC( 928) = -11 -4 -6 10.9306 16 KVEC( 929) = -10 -4 -9 10.9308 16 KVEC( 930) = -7 0 -15 10.9383 8 KVEC( 931) = -7 -7 -11 10.9546 8 KVEC( 932) = -9 -6 -9 10.9663 16 KVEC( 933) = -12 -3 -2 10.9684 16 KVEC( 934) = -11 -2 -8 10.9686 16 KVEC( 935) = -10 -5 -8 10.9686 16 KVEC( 936) = -4 -2 -17 10.9693 16 KVEC( 937) = -7 -1 -15 10.9738 16 KVEC( 938) = -5 -5 -15 10.9738 8 KVEC( 939) = -2 0 -18 10.9812 8 KVEC( 940) = -12 -2 -4 10.9896 16 KVEC( 941) = -8 0 -14 10.9902 8 KVEC( 942) = -6 0 -16 10.9904 8 KVEC( 943) = -12 0 -5 10.9967 8 KVEC( 944) = -10 -3 -10 10.9970 16 KVEC( 945) = -8 -5 -12 11.0159 16 KVEC( 946) = -2 -1 -18 11.0165 16 KVEC( 947) = -10 -7 -4 11.0249 16 KVEC( 948) = -10 0 -11 11.0253 8 KVEC( 949) = -8 -6 -11 11.0253 16 KVEC( 950) = -8 -1 -14 11.0255 16 KVEC( 951) = -7 -4 -14 11.0255 16 KVEC( 952) = -6 -1 -16 11.0257 16 KVEC( 953) = -12 -1 -5 11.0320 16 KVEC( 954) = -9 -8 -5 11.0320 16 KVEC( 955) = -11 -6 0 11.0437 8 KVEC( 956) = -6 -4 -15 11.0444 16 KVEC( 957) = -12 -3 -3 11.0507 16 KVEC( 958) = -9 -3 -12 11.0511 16 KVEC( 959) = -11 -6 -1 11.0601 16 KVEC( 960) = -10 -1 -11 11.0604 16 KVEC( 961) = -11 -5 -5 11.0672 16 KVEC( 962) = -8 -8 -8 11.0743 8 KVEC( 963) = -7 -2 -15 11.0795 16 KVEC( 964) = -11 0 -9 11.1070 8 KVEC( 965) = -11 -6 -2 11.1091 16 KVEC( 966) = -10 -6 -7 11.1093 16 KVEC( 967) = -8 -4 -13 11.1096 16 KVEC( 968) = -2 -2 -18 11.1218 8 KVEC( 969) = -8 -2 -14 11.1307 16 KVEC( 970) = -6 -2 -16 11.1309 16 KVEC( 971) = -12 -2 -5 11.1371 16 KVEC( 972) = -8 -7 -10 11.1374 16 KVEC( 973) = -11 -1 -9 11.1420 16 KVEC( 974) = -11 -4 -7 11.1442 16 KVEC( 975) = -11 -3 -8 11.1442 16 KVEC( 976) = -9 -7 -8 11.1442 16 KVEC( 977) = -9 0 -13 11.1445 8 KVEC( 978) = -5 0 -17 11.1449 8 KVEC( 979) = -4 -3 -17 11.1449 16 KVEC( 980) = -12 -4 0 11.1487 8 KVEC( 981) = -3 0 -18 11.1566 8 KVEC( 982) = -12 -4 -1 11.1649 16 KVEC( 983) = -12 -3 -4 11.1650 16 KVEC( 984) = -10 -2 -11 11.1653 16 KVEC( 985) = -5 -4 -16 11.1657 16 KVEC( 986) = -10 -7 -5 11.1719 16 KVEC( 987) = -12 0 -6 11.1766 8 KVEC( 988) = -9 -1 -13 11.1793 16 KVEC( 989) = -5 -1 -17 11.1797 16 KVEC( 990) = -11 -6 -3 11.1904 16 KVEC( 991) = -3 -1 -18 11.1914 16 KVEC( 992) = -12 -1 -6 11.2113 16 KVEC( 993) = -9 -8 -6 11.2113 16 KVEC( 994) = -12 -4 -2 11.2135 16 KVEC( 995) = -9 -9 0 11.2181 4 KVEC( 996) = -9 -9 -1 11.2343 8 KVEC( 997) = -9 -5 -11 11.2347 16 KVEC( 998) = -10 -4 -10 11.2415 16 KVEC( 999) = -11 -5 -6 11.2459 16 KVEC( 1000) = -11 -2 -9 11.2460 16 KVEC( 1001) = -10 -5 -9 11.2460 16 KVEC( 1002) = -7 -3 -15 11.2534 16 KVEC( 1003) = -6 -6 -14 11.2694 8 KVEC( 1004) = -9 -6 -10 11.2760 16 KVEC( 1005) = -9 -9 -2 11.2826 8 KVEC( 1006) = -9 -2 -13 11.2831 16 KVEC( 1007) = -7 -6 -13 11.2831 16 KVEC( 1008) = -5 -2 -17 11.2835 16 KVEC( 1009) = -10 -8 0 11.2872 8 KVEC( 1010) = -12 -4 -3 11.2941 16 KVEC( 1011) = -9 -4 -12 11.2945 16 KVEC( 1012) = -3 -2 -18 11.2950 16 KVEC( 1013) = -10 -8 -1 11.3032 16 KVEC( 1014) = -11 -6 -4 11.3033 16 KVEC( 1015) = -8 -3 -14 11.3038 16 KVEC( 1016) = -6 -3 -16 11.3040 16 KVEC( 1017) = -12 -3 -5 11.3102 16 KVEC( 1018) = -12 -2 -6 11.3148 16 KVEC( 1019) = -7 -7 -12 11.3288 8 KVEC( 1020) = -10 -3 -11 11.3379 16 KVEC( 1021) = -7 -5 -14 11.3381 16 KVEC( 1022) = -10 -7 -6 11.3491 16 KVEC( 1023) = -8 -8 -9 11.3492 8 KVEC( 1024) = -10 -8 -2 11.3512 16 KVEC( 1025) = -10 -6 -8 11.3514 16 KVEC( 1026) = -6 -5 -15 11.3565 16 KVEC( 1027) = -9 -9 -3 11.3627 8 KVEC( 1028) = -12 0 -7 11.3855 8 KVEC( 1029) = -11 -4 -8 11.3856 16 KVEC( 1030) = -4 -4 -17 11.3863 8 KVEC( 1031) = -10 0 -12 11.3972 8 KVEC( 1032) = -8 -6 -12 11.3972 16 KVEC( 1033) = -4 0 -18 11.3977 8 KVEC( 1034) = -12 -4 -4 11.4059 16 KVEC( 1035) = -11 0 -10 11.4130 8 KVEC( 1036) = -11 -3 -9 11.4174 16 KVEC( 1037) = -9 -7 -9 11.4174 16 KVEC( 1038) = -12 -1 -7 11.4196 16 KVEC( 1039) = -9 -8 -7 11.4196 16 KVEC( 1040) = -8 -5 -13 11.4200 16 KVEC( 1041) = -10 -8 -3 11.4308 16 KVEC( 1042) = -10 -1 -12 11.4312 16 KVEC( 1043) = -4 -1 -18 11.4318 16 KVEC( 1044) = -7 0 -16 11.4406 8 KVEC( 1045) = 0 0 -19 11.4409 2 KVEC( 1046) = -11 -6 -5 11.4467 16 KVEC( 1047) = -11 -1 -10 11.4469 16 KVEC( 1048) = -11 -5 -7 11.4536 16 KVEC( 1049) = -9 -3 -13 11.4539 16 KVEC( 1050) = -5 -3 -17 11.4543 16 KVEC( 1051) = -13 0 0 11.4579 4 KVEC( 1052) = -12 -5 0 11.4579 8 KVEC( 1053) = -8 0 -15 11.4586 8 KVEC( 1054) = -3 -3 -18 11.4657 8 KVEC( 1055) = -13 0 -1 11.4737 8 KVEC( 1056) = -12 -5 -1 11.4737 16 KVEC( 1057) = -9 -9 -4 11.4738 8 KVEC( 1058) = -8 -7 -11 11.4741 16 KVEC( 1059) = -7 -1 -16 11.4745 16 KVEC( 1060) = -5 -5 -16 11.4745 8 KVEC( 1061) = -1 0 -19 11.4748 8 KVEC( 1062) = -12 -3 -6 11.4851 16 KVEC( 1063) = -13 -1 0 11.4918 8 KVEC( 1064) = -11 -7 0 11.4918 8 KVEC( 1065) = -8 -1 -15 11.4925 16 KVEC( 1066) = -7 -4 -15 11.4925 16 KVEC( 1067) = -13 -1 -1 11.5076 16 KVEC( 1068) = -11 -7 -1 11.5076 16 KVEC( 1069) = -1 -1 -19 11.5086 8 KVEC( 1070) = -13 0 -2 11.5211 8 KVEC( 1071) = -12 -5 -2 11.5211 16 KVEC( 1072) = -12 -2 -7 11.5212 16 KVEC( 1073) = -6 0 -17 11.5219 8 KVEC( 1074) = -10 -2 -12 11.5327 16 KVEC( 1075) = -4 -2 -18 11.5332 16 KVEC( 1076) = -10 -8 -4 11.5413 16 KVEC( 1077) = -8 -4 -14 11.5418 16 KVEC( 1078) = -6 -4 -16 11.5420 16 KVEC( 1079) = -12 -4 -5 11.5481 16 KVEC( 1080) = -11 -2 -10 11.5483 16 KVEC( 1081) = -10 -5 -10 11.5483 16 KVEC( 1082) = -13 -1 -2 11.5547 16 KVEC( 1083) = -11 -7 -2 11.5547 16 KVEC( 1084) = -10 -7 -7 11.5549 16 KVEC( 1085) = -6 -1 -17 11.5556 16 KVEC( 1086) = -10 -4 -11 11.5752 16 KVEC( 1087) = -9 0 -14 11.5754 8 KVEC( 1088) = -7 -2 -16 11.5756 16 KVEC( 1089) = -2 0 -19 11.5759 8 KVEC( 1090) = -13 -2 0 11.5927 8 KVEC( 1091) = -8 -2 -15 11.5934 16 KVEC( 1092) = -13 0 -3 11.5995 8 KVEC( 1093) = -12 -5 -3 11.5995 16 KVEC( 1094) = -9 -5 -12 11.5999 16 KVEC( 1095) = -13 -2 -1 11.6084 16 KVEC( 1096) = -9 -6 -11 11.6087 16 KVEC( 1097) = -9 -1 -14 11.6090 16 KVEC( 1098) = -2 -1 -19 11.6094 16 KVEC( 1099) = -9 -9 -5 11.6151 8 KVEC( 1100) = -11 -6 -6 11.6196 16 KVEC( 1101) = -10 -6 -9 11.6198 16 KVEC( 1102) = -12 0 -8 11.6219 8 KVEC( 1103) = -13 -1 -3 11.6329 16 KVEC( 1104) = -11 -7 -3 11.6329 16 KVEC( 1105) = -8 -8 -10 11.6487 8 KVEC( 1106) = -11 -4 -9 11.6531 16 KVEC( 1107) = -13 -2 -2 11.6551 16 KVEC( 1108) = -12 -1 -8 11.6553 16 KVEC( 1109) = -9 -8 -8 11.6553 16 KVEC( 1110) = -6 -2 -17 11.6560 16 KVEC( 1111) = -10 -8 -5 11.6818 16 KVEC( 1112) = -12 -3 -7 11.6885 16 KVEC( 1113) = -11 -5 -8 11.6886 16 KVEC( 1114) = -9 -4 -13 11.6889 16 KVEC( 1115) = -5 -4 -17 11.6893 16 KVEC( 1116) = -10 -3 -12 11.6999 16 KVEC( 1117) = -5 0 -18 11.7004 8 KVEC( 1118) = -4 -3 -18 11.7004 16 KVEC( 1119) = -13 0 -4 11.7084 8 KVEC( 1120) = -12 -5 -4 11.7084 16 KVEC( 1121) = -9 -2 -14 11.7089 16 KVEC( 1122) = -7 -6 -14 11.7089 16 KVEC( 1123) = -2 -2 -19 11.7094 8 KVEC( 1124) = -11 -3 -10 11.7152 16 KVEC( 1125) = -9 -7 -10 11.7152 16 KVEC( 1126) = -12 -4 -6 11.7195 16 KVEC( 1127) = -7 -7 -13 11.7221 8 KVEC( 1128) = -6 -6 -15 11.7267 8 KVEC( 1129) = -13 -2 -3 11.7326 16 KVEC( 1130) = -5 -1 -18 11.7336 16 KVEC( 1131) = -13 -1 -4 11.7415 16 KVEC( 1132) = -11 -7 -4 11.7415 16 KVEC( 1133) = -11 0 -11 11.7418 8 KVEC( 1134) = -7 -3 -16 11.7422 16 KVEC( 1135) = -3 0 -19 11.7425 8 KVEC( 1136) = -12 -2 -8 11.7549 16 KVEC( 1137) = -13 -3 0 11.7591 8 KVEC( 1138) = -8 -3 -15 11.7597 16 KVEC( 1139) = -13 -3 -1 11.7745 16 KVEC( 1140) = -11 -1 -11 11.7748 16 KVEC( 1141) = -3 -1 -19 11.7755 16 KVEC( 1142) = -9 -9 -6 11.7856 8 KVEC( 1143) = -10 -7 -8 11.7879 16 KVEC( 1144) = -10 0 -13 11.7882 8 KVEC( 1145) = -8 -6 -13 11.7882 16 KVEC( 1146) = -7 -5 -15 11.7927 16 KVEC( 1147) = -13 -3 -2 11.8206 16 KVEC( 1148) = -11 -6 -7 11.8207 16 KVEC( 1149) = -10 -1 -13 11.8211 16 KVEC( 1150) = -6 -3 -17 11.8214 16 KVEC( 1151) = -12 -6 0 11.8250 8 KVEC( 1152) = -8 -7 -12 11.8319 16 KVEC( 1153) = -5 -2 -18 11.8325 16 KVEC( 1154) = -12 -6 -1 11.8403 16 KVEC( 1155) = -13 -2 -4 11.8403 16 KVEC( 1156) = -8 -5 -14 11.8408 16 KVEC( 1157) = -6 -5 -16 11.8410 16 KVEC( 1158) = -13 0 -5 11.8469 8 KVEC( 1159) = -12 -5 -5 11.8469 16 KVEC( 1160) = -10 -8 -6 11.8513 16 KVEC( 1161) = -10 -9 0 11.8578 8 KVEC( 1162) = -10 -9 -1 11.8730 16 KVEC( 1163) = -11 -2 -11 11.8734 16 KVEC( 1164) = -10 -5 -11 11.8734 16 KVEC( 1165) = -9 -3 -14 11.8736 16 KVEC( 1166) = -3 -2 -19 11.8741 16 KVEC( 1167) = -13 -1 -5 11.8796 16 KVEC( 1168) = -11 -7 -5 11.8796 16 KVEC( 1169) = -12 0 -9 11.8842 8 KVEC( 1170) = -12 -6 -2 11.8861 16 KVEC( 1171) = -13 -3 -3 11.8970 16 KVEC( 1172) = -10 -6 -10 11.9125 16 KVEC( 1173) = -12 -1 -9 11.9168 16 KVEC( 1174) = -9 -8 -9 11.9168 16 KVEC( 1175) = -10 -9 -2 11.9188 16 KVEC( 1176) = -12 -4 -7 11.9189 16 KVEC( 1177) = -12 -3 -8 11.9189 16 KVEC( 1178) = -10 -2 -13 11.9192 16 KVEC( 1179) = -10 -4 -12 11.9300 16 KVEC( 1180) = -4 -4 -18 11.9305 8 KVEC( 1181) = -8 0 -16 11.9390 8 KVEC( 1182) = -11 -4 -10 11.9451 16 KVEC( 1183) = -11 -5 -9 11.9494 16 KVEC( 1184) = -7 0 -17 11.9521 8 KVEC( 1185) = -12 -6 -3 11.9621 16 KVEC( 1186) = -9 -6 -12 11.9625 16 KVEC( 1187) = -8 -8 -11 11.9711 8 KVEC( 1188) = -8 -1 -16 11.9715 16 KVEC( 1189) = -7 -4 -16 11.9715 16 KVEC( 1190) = -4 0 -19 11.9718 8 KVEC( 1191) = -13 -2 -5 11.9773 16 KVEC( 1192) = -9 -9 -7 11.9839 8 KVEC( 1193) = -9 -5 -13 11.9842 16 KVEC( 1194) = -7 -1 -17 11.9846 16 KVEC( 1195) = -5 -5 -17 11.9846 8 KVEC( 1196) = -13 -4 0 11.9881 8 KVEC( 1197) = -11 -8 0 11.9881 8 KVEC( 1198) = -8 -4 -15 11.9887 16 KVEC( 1199) = -10 -9 -3 11.9946 16 KVEC( 1200) = -5 -3 -18 11.9955 16 SIZE INCLUDING STAR MEMBERS = 15487 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 0.391981824455786 SUM RULE OF TETRAHEDRON INTEGRATION CHECKED call eweigh... k-pnt spin band energy old/new occ. 312 1 31 0.403789 -0.000048/-0.000037 312 1 31 0.403789 -0.000026/-0.000037 313 1 31 0.401068 -0.000102/-0.000091 313 1 31 0.401068 -0.000080/-0.000091 314 1 31 0.399223 -0.000063/-0.000067 314 1 31 0.399223 -0.000070/-0.000067 315 1 31 0.398574 -0.000008/-0.000012 315 1 31 0.398574 -0.000015/-0.000012 337 1 31 0.400594 -0.000052/-0.000039 337 1 31 0.400594 -0.000026/-0.000039 338 1 31 0.399368 -0.000049/-0.000053 338 1 31 0.399368 -0.000057/-0.000053 339 1 31 0.396355 0.000185/ 0.000118 339 1 31 0.396355 0.000051/ 0.000118 340 1 31 0.392800 0.000765/ 0.000688 340 1 31 0.392800 0.000612/ 0.000688 341 1 31 0.389684 0.001502/ 0.001436 341 1 31 0.389684 0.001370/ 0.001436 342 1 31 0.387615 0.001855/ 0.001796 342 1 31 0.387615 0.001737/ 0.001796 343 1 31 0.386895 0.000968/ 0.000936 343 1 31 0.386895 0.000904/ 0.000936 358 1 31 0.390119 0.000794/ 0.000694 358 1 31 0.390119 0.000594/ 0.000694 359 1 31 0.389018 0.001736/ 0.001595 359 1 31 0.389018 0.001454/ 0.001595 360 1 31 0.386416 0.002022/ 0.001999 360 1 31 0.386416 0.001976/ 0.001999 361 1 31 0.383623 0.002142/ 0.002152 361 1 31 0.383623 0.002162/ 0.002152 362 1 31 0.381524 0.002093/ 0.002106 362 1 31 0.381524 0.002118/ 0.002106 363 1 31 0.380324 0.002058/ 0.002058 363 1 31 0.380324 0.002059/ 0.002058 372 1 31 0.381335 0.001029/ 0.001055 372 1 31 0.381335 0.001082/ 0.001055 373 1 31 0.380787 0.002058/ 0.002096 373 1 31 0.380787 0.002135/ 0.002096 374 1 31 0.379686 0.002058/ 0.002069 374 1 31 0.379686 0.002081/ 0.002069 number of occupied bands: 32 highest energy: 0.416196522804443 Bandranges (emin - emax) and occupancy: band 1 -3.4935474611 -3.4882285710 0.200000D+01 band 2 -3.4935474611 -3.4882285710 0.200000D+01 band 3 -3.4880548824 -3.4829130734 0.200000D+01 band 4 -3.4880548824 -3.4829130734 0.200000D+01 band 5 -3.4781394535 -3.4771418141 0.200000D+01 band 6 -3.4771534322 -3.4761933845 0.200000D+01 band 7 -3.1593477286 -3.1591836060 0.200000D+01 band 8 -3.1592500818 -3.1591224762 0.200000D+01 band 9 -3.1589315390 -3.1587862882 0.200000D+01 band 10 -3.1589315390 -3.1587862882 0.200000D+01 band 11 -3.1579831519 -3.1577297196 0.200000D+01 band 12 -3.1579831519 -3.1577238343 0.200000D+01 band 13 -3.1577909371 -3.1577065222 0.200000D+01 band 14 -3.1577847238 -3.1576990647 0.200000D+01 band 15 -3.1569815651 -3.1568643214 0.200000D+01 band 16 -3.1569480299 -3.1568643214 0.200000D+01 band 17 -0.6717234598 -0.5782196875 0.200000D+01 band 18 -0.6227366716 -0.5782196875 0.200000D+01 band 19 -0.0339979581 0.0380061581 0.200000D+01 band 20 -0.0263976336 0.1124598970 0.200000D+01 band 21 0.0481612194 0.1518092738 0.200000D+01 band 22 0.0835285864 0.1518092738 0.200000D+01 band 23 0.1245274613 0.1919111142 0.200000D+01 band 24 0.1442500630 0.1919111142 0.200000D+01 band 25 0.2160115091 0.3062966800 0.200000D+01 band 26 0.2605898569 0.3429729312 0.200000D+01 band 27 0.2756102303 0.3516894494 0.200000D+01 band 28 0.2798331374 0.4019299908 0.199128D+01 band 29 0.3362765948 0.4050935924 0.186598D+01 band 30 0.3362765948 0.4140984190 0.182305D+01 band 31 0.3769797739 0.4866643216 0.178016D+00 band 32 0.3775265761 0.4866643216 0.141676D+00 band 33 0.4561392822 0.5507541498 0.000000D+00 band 34 0.4562936139 0.5507541498 0.000000D+00 band 35 0.5886122363 0.8659492289 0.000000D+00 band 36 0.7116056710 0.8723041202 0.000000D+00 band 37 0.7812178717 0.9832389439 0.000000D+00 band 38 0.7812178717 0.9960398207 0.000000D+00 band 39 0.8998353996 1.3219628966 0.000000D+00 band 40 0.9162776010 1.3219628966 0.000000D+00 band 41 0.9876595913 1.3317501372 0.000000D+00 band 42 0.9971889207 1.3460197070 0.000000D+00 band 43 1.1203659230 1.4425368094 0.000000D+00 band 44 1.1569066131 1.4425368094 0.000000D+00 band 45 1.2752252102 1.5686537240 0.000000D+00 band 46 1.3206568148 1.5686537240 0.000000D+00 band 47 1.3737960005 1.6387200208 0.000000D+00 band 48 1.4197609941 1.6899342442 0.000000D+00 band 49 1.4471136836 1.7162744561 0.000000D+00 band 50 1.4585065352 1.7411780558 0.000000D+00 band 51 1.5778496749 1.8350447721 0.000000D+00 band 52 1.5778496749 1.8359090556 0.000000D+00 band 53 1.6796686441 1.9981338335 0.000000D+00 band 54 1.7040167541 1.9981338335 0.000000D+00 band 55 1.8062592198 1.9985136922 0.000000D+00 band 56 1.8394502971 1.9998610322 0.000000D+00 band 57 1.8845695332 1.9999276330 0.000000D+00 band 58 1.8865994325 1.9988443912 0.000000D+00 eseper below EF 0.500000000000000 eseper minimum gap 5.000000000000000E-002 Energy to separate semicore and valence states: -8.399795810981708E-002 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.39198 wmist 59.9999999996297 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 = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 NOT EQUIV ATOM Fe 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: 0.250 0.750 0.000 0.00000 -1.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 EQUIV ATOM 2 POSITION: 0.750 0.250 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 Fe ENERGY PARAMETERS ARE 0.30 0.30 0.31 0.30 0.30 0.30 0.30 ENERGY PARAMETERS ARE 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.471367E+00 0.161664E+00 0.124732E+00 0.331757E+00 0.214367E-01 3 3 3 0 -0.471367E+00 0.161664E+00 0.124732E+00 0.331757E+00 0.214367E-01 3 3 3 1 0.566788E+00 0.819189E-01 -0.919924E-01 -0.324786E+00 0.146200E-01 2 2 2 1 0.566788E+00 0.819189E-01 -0.919924E-01 -0.324786E+00 0.146200E-01 2 2 2 2 0.166773E+00 -0.140144E+00 -0.622652E+00 -0.535512E+00 0.802186E+00 0 0 0 2 0.166773E+00 -0.140144E+00 -0.622652E+00 -0.535512E+00 0.802186E+00 0 0 0 3 0.749300E+00 0.738101E+00 -0.606025E-01 -0.295306E+00 0.455021E-02 0 0 0 3 0.749300E+00 0.738101E+00 -0.606025E-01 -0.295306E+00 0.455021E-02 0 0 0 4 0.861983E+00 0.127757E+01 -0.409861E-01 -0.265551E+00 0.165289E-02 0 0 0 4 0.861983E+00 0.127757E+01 -0.409861E-01 -0.265551E+00 0.165289E-02 0 0 0 5 0.952644E+00 0.185104E+01 -0.311101E-01 -0.245758E+00 0.812834E-03 0 0 0 5 0.952644E+00 0.185104E+01 -0.311101E-01 -0.245758E+00 0.812834E-03 0 0 0 6 0.103236E+01 0.246665E+01 -0.249041E-01 -0.230498E+00 0.458276E-03 0 0 0 6 0.103236E+01 0.246665E+01 -0.249041E-01 -0.230498E+00 0.458276E-03 0 0 0 7 0.110493E+01 0.312461E+01 -0.206080E-01 -0.218035E+00 0.281181E-03 0 0 0 7 0.110493E+01 0.312461E+01 -0.206080E-01 -0.218035E+00 0.281181E-03 0 0 0 8 0.117224E+01 0.382356E+01 -0.174574E-01 -0.207521E+00 0.183135E-03 0 0 0 8 0.117224E+01 0.382356E+01 -0.174574E-01 -0.207521E+00 0.183135E-03 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.87499 3.30664 0.00000 1 -0.448900E-01 0.753140E-01 0 1 0 LO COEFFICIENT: l,A,B,C 1 0.80193 4.94089 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07853 0.00000 0.99149 LO COEFFICIENT: l,A,B,C 2 0.97241 0.26045 0.00000 atom 1 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 1: 13.143186 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3548 6.3954 6.3500 0.0333 2.1118 4.2837 0.0000 1.4305 1.3176 1.2042 2.3977 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0552 -0.6340 6.0416 -3.4582 0.0487 -0.6346 0.0063 -0.7663 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: 0.2996 0.0414 0.3538 0.1567 6.3013 0.2822 0.0270 0.1649 EFG INSIDE SPHERE 1: 0.197140 UP TO R = 2.3800000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 MULTIPLICITY = 2 NOT EQUIV ATOM Se 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: 0.250 0.250 0.267 0.00000 1.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 EQUIV ATOM 2 POSITION: 0.750 0.750 0.733 -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 Se ENERGY PARAMETERS ARE -1.01 0.30 0.30 0.30 0.30 0.30 0.30 ENERGY PARAMETERS ARE 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.460551E+00 0.227352E+00 0.175037E+00 0.401299E+00 0.317682E-01 3 3 3 0 -0.460551E+00 0.227352E+00 0.175037E+00 0.401299E+00 0.317682E-01 3 3 3 1 0.458152E+00 -0.347780E+00 -0.159265E+00 -0.369397E+00 0.259385E-01 2 2 2 1 0.458152E+00 -0.347780E+00 -0.159265E+00 -0.369397E+00 0.259385E-01 2 2 2 2 -0.711604E+00 -0.293683E+00 0.829507E-01 0.349908E+00 0.108782E-01 1 1 1 2 -0.711604E+00 -0.293683E+00 0.829507E-01 0.349908E+00 0.108782E-01 1 1 1 3 0.859742E+00 0.847434E+00 -0.642864E-01 -0.324628E+00 0.376798E-02 0 0 0 3 0.859742E+00 0.847434E+00 -0.642864E-01 -0.324628E+00 0.376798E-02 0 0 0 4 0.101177E+01 0.161176E+01 -0.409599E-01 -0.287248E+00 0.118595E-02 0 0 0 4 0.101177E+01 0.161176E+01 -0.409599E-01 -0.287248E+00 0.118595E-02 0 0 0 5 0.112725E+01 0.240550E+01 -0.304167E-01 -0.264157E+00 0.553166E-03 0 0 0 5 0.112725E+01 0.240550E+01 -0.304167E-01 -0.264157E+00 0.553166E-03 0 0 0 6 0.122654E+01 0.324997E+01 -0.240687E-01 -0.246888E+00 0.303140E-03 0 0 0 6 0.122654E+01 0.324997E+01 -0.240687E-01 -0.246888E+00 0.303140E-03 0 0 0 7 0.131584E+01 0.414826E+01 -0.197773E-01 -0.233026E+00 0.182765E-03 0 0 0 7 0.131584E+01 0.414826E+01 -0.197773E-01 -0.233026E+00 0.182765E-03 0 0 0 8 0.139807E+01 0.509981E+01 -0.166767E-01 -0.221462E+00 0.117657E-03 0 0 0 8 0.139807E+01 0.509981E+01 -0.166767E-01 -0.221462E+00 0.117657E-03 0 0 0 0 -0.193671E+00 0.710793E+00 0 3 0 LO COEFFICIENT: l,A,B,C 0 0.90538 2.38221 0.00000 LO COEFFICIENT: l,A,B,C 0 0.69413 0.00000 -1.65065 LO COEFFICIENT: l,A,B,C 1 0.90735 2.61014 0.00000 2 0.486457E-01 -0.794259E-01 0 0 0 LO COEFFICIENT: l,A,B,C 2 0.74524 6.39315 0.00000 LO COEFFICIENT: l,A,B,C 2 0.06778 0.00000 0.99156 atom 2 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 2: 13.594721 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4068 2.127710.0454 0.0122 0.7300 1.3977 0.0000 2.0093 2.0092 2.0091 4.0178 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3280 -0.6042 0.0097 -0.7471 9.9821 -3.1581 0.0002 -2.8075 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: 0.0788 0.1183 2.1180 0.1122 0.0633 0.2399 0.0120 0.3044 EFG INSIDE SPHERE 2: -5.698532 UP TO R = 2.1100000 atpar (cpu,wall): 0.0 0.0 readvec (cpu,wall): 0.4 0.5 readvec, read only (cpu,wall): 0.2 0.4 blocked loop (cpu): 3.4 4.7 reduced (cpu): 0.4 0.5 ilm-tot loop (cpu): 12.4 13.6 ilm-1 loop (cpu): 4.5 ilm-2 loop (cpu): 3.4 ilm-3 loop (cpu): 4.1 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 = 60.000000 SUM OF EIGENVALUES: -102.406066 max k indices: 4 4 6 n,iff1,iff2,iff3 497 24 24 30 FORCE-CALCULATION: F 1200 FOURIER COEFFICIENTS CALCULATED LARGEST COMPONENTS: 5 5 7 =====>>> CPU TIME SUMMARY TOTAL : 27.9 ... 100. PERCENT PART FERMI : 0.1 ... 0. PERCENT PART CLM : 16.7 ... 60. PERCENT PART FOURIR : 11.1 ... 40. PERCENT =====>>> WALL TIME SUMMARY TOTAL : 42.5 ... 100. PERCENT PART FERMI : 0.1 ... 0. PERCENT PART CLM : 19.7 ... 46. PERCENT PART FOURIR : 22.7 ... 53. PERCENT