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 = LiFeAs LATTICE = P LATTICE CONSTANTS ARE = 7.1647100 7.1647100 12.0260330 NUMBER OF ATOMS IN UNITCELL = 3 MODE OF CALCULATION IS = RELA TYPE OF COORDINATES IN DSPLIT= generate new recprlist KXMAX,KYMAX,KZMAX 13 13 22 1387 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 1387 KVEC( 1) = 0 0 0 0.0000 1 KVEC( 2) = 0 0 -1 0.5225 2 KVEC( 3) = -1 0 0 0.8770 4 KVEC( 4) = -1 0 -1 1.0208 8 KVEC( 5) = 0 0 -2 1.0449 2 KVEC( 6) = -1 -1 0 1.2402 4 KVEC( 7) = -1 -1 -1 1.3458 8 KVEC( 8) = -1 0 -2 1.3642 8 KVEC( 9) = 0 0 -3 1.5674 2 KVEC( 10) = -1 -1 -2 1.6217 8 KVEC( 11) = -2 0 0 1.7539 4 KVEC( 12) = -1 0 -3 1.7960 8 KVEC( 13) = -2 0 -1 1.8301 8 KVEC( 14) = -2 -1 0 1.9609 8 KVEC( 15) = -1 -1 -3 1.9987 8 KVEC( 16) = -2 -1 -1 2.0294 16 KVEC( 17) = -2 0 -2 2.0416 8 KVEC( 18) = 0 0 -4 2.0899 2 KVEC( 19) = -2 -1 -2 2.2220 16 KVEC( 20) = -1 0 -4 2.2664 8 KVEC( 21) = -2 0 -3 2.3522 8 KVEC( 22) = -1 -1 -4 2.4302 8 KVEC( 23) = -2 -2 0 2.4804 4 KVEC( 24) = -2 -1 -3 2.5104 16 KVEC( 25) = -2 -2 -1 2.5349 8 KVEC( 26) = 0 0 -5 2.6123 2 KVEC( 27) = -3 0 0 2.6309 4 KVEC( 28) = -3 0 -1 2.6823 8 KVEC( 29) = -2 -2 -2 2.6915 8 KVEC( 30) = -2 0 -4 2.7283 8 KVEC( 31) = -1 0 -5 2.7556 8 KVEC( 32) = -3 -1 0 2.7732 8 KVEC( 33) = -3 -1 -1 2.8220 16 KVEC( 34) = -3 0 -2 2.8308 8 KVEC( 35) = -2 -1 -4 2.8658 16 KVEC( 36) = -1 -1 -5 2.8918 8 KVEC( 37) = -2 -2 -3 2.9342 8 KVEC( 38) = -3 -1 -2 2.9635 16 KVEC( 39) = -3 0 -3 3.0624 8 KVEC( 40) = 0 0 -6 3.1348 2 KVEC( 41) = -2 0 -5 3.1465 8 KVEC( 42) = -3 -2 0 3.1619 8 KVEC( 43) = -3 -1 -3 3.1855 16 KVEC( 44) = -3 -2 -1 3.2048 16 KVEC( 45) = -2 -2 -4 3.2435 8 KVEC( 46) = -1 0 -6 3.2551 8 KVEC( 47) = -2 -1 -5 3.2664 16 KVEC( 48) = -3 -2 -2 3.3301 16 KVEC( 49) = -3 0 -4 3.3599 8 KVEC( 50) = -1 -1 -6 3.3712 8 KVEC( 51) = -3 -1 -4 3.4725 16 KVEC( 52) = -4 0 0 3.5079 4 KVEC( 53) = -3 -2 -3 3.5291 16 KVEC( 54) = -4 0 -1 3.5465 8 KVEC( 55) = -2 0 -6 3.5921 8 KVEC( 56) = -2 -2 -5 3.6023 8 KVEC( 57) = -4 -1 0 3.6158 8 KVEC( 58) = -4 -1 -1 3.6534 16 KVEC( 59) = 0 0 -7 3.6573 2 KVEC( 60) = -4 0 -2 3.6602 8 KVEC( 61) = -2 -1 -6 3.6976 16 KVEC( 62) = -3 0 -5 3.7075 8 KVEC( 63) = -3 -3 0 3.7206 4 KVEC( 64) = -3 -3 -1 3.7571 8 KVEC( 65) = -1 0 -7 3.7609 8 KVEC( 66) = -4 -1 -2 3.7638 16 KVEC( 67) = -3 -2 -4 3.7902 16 KVEC( 68) = -3 -1 -5 3.8098 16 KVEC( 69) = -4 0 -3 3.8421 8 KVEC( 70) = -1 -1 -7 3.8618 8 KVEC( 71) = -3 -3 -2 3.8646 8 KVEC( 72) = -4 -2 0 3.9219 8 KVEC( 73) = -4 -1 -3 3.9409 16 KVEC( 74) = -4 -2 -1 3.9565 16 KVEC( 75) = -2 -2 -6 3.9974 8 KVEC( 76) = -3 -3 -3 4.0373 8 KVEC( 77) = -2 0 -7 4.0561 8 KVEC( 78) = -4 -2 -2 4.0587 16 KVEC( 79) = -4 0 -4 4.0832 8 KVEC( 80) = -3 0 -6 4.0925 8 KVEC( 81) = -3 -2 -5 4.1015 16 KVEC( 82) = -2 -1 -7 4.1498 16 KVEC( 83) = -4 -1 -4 4.1763 16 KVEC( 84) = 0 0 -8 4.1797 2 KVEC( 85) = -3 -1 -6 4.1854 16 KVEC( 86) = -4 -2 -3 4.2235 16 KVEC( 87) = -3 -3 -4 4.2674 8 KVEC( 88) = -1 0 -8 4.2707 8 KVEC( 89) = -1 -1 -8 4.3598 8 KVEC( 90) = -4 0 -5 4.3737 8 KVEC( 91) = -5 0 0 4.3848 4 KVEC( 92) = -4 -3 0 4.3848 8 KVEC( 93) = -5 0 -1 4.4158 8 KVEC( 94) = -4 -3 -1 4.4158 16 KVEC( 95) = -2 -2 -7 4.4191 8 KVEC( 96) = -4 -2 -4 4.4440 16 KVEC( 97) = -3 -2 -6 4.4525 16 KVEC( 98) = -4 -1 -5 4.4608 16 KVEC( 99) = -5 -1 0 4.4717 8 KVEC( 100) = -5 -1 -1 4.5021 16 KVEC( 101) = -3 0 -7 4.5052 8 KVEC( 102) = -5 0 -2 4.5076 8 KVEC( 103) = -4 -3 -2 4.5076 16 KVEC( 104) = -2 0 -8 4.5328 8 KVEC( 105) = -3 -3 -5 4.5461 8 KVEC( 106) = -3 -1 -7 4.5898 16 KVEC( 107) = -5 -1 -2 4.5921 16 KVEC( 108) = -2 -1 -8 4.6169 16 KVEC( 109) = -5 0 -3 4.6565 8 KVEC( 110) = -4 -3 -3 4.6565 16 KVEC( 111) = 0 0 -9 4.7022 2 KVEC( 112) = -4 0 -6 4.7045 8 KVEC( 113) = -4 -2 -5 4.7123 16 KVEC( 114) = -5 -2 0 4.7226 8 KVEC( 115) = -5 -1 -3 4.7384 16 KVEC( 116) = -5 -2 -1 4.7514 16 KVEC( 117) = -1 0 -9 4.7833 8 KVEC( 118) = -4 -1 -6 4.7855 16 KVEC( 119) = -3 -2 -7 4.8346 16 KVEC( 120) = -5 -2 -2 4.8368 16 KVEC( 121) = -5 0 -4 4.8574 8 KVEC( 122) = -4 -3 -4 4.8574 16 KVEC( 123) = -2 -2 -8 4.8603 8 KVEC( 124) = -1 -1 -9 4.8630 8 KVEC( 125) = -3 -3 -6 4.8652 8 KVEC( 126) = -5 -1 -4 4.9359 16 KVEC( 127) = -3 0 -8 4.9388 8 KVEC( 128) = -4 -4 0 4.9609 4 KVEC( 129) = -5 -2 -3 4.9759 16 KVEC( 130) = -4 -4 -1 4.9883 8 KVEC( 131) = -3 -1 -8 5.0160 16 KVEC( 132) = -2 0 -9 5.0186 8 KVEC( 133) = -4 -2 -6 5.0208 16 KVEC( 134) = -4 0 -7 5.0676 8 KVEC( 135) = -4 -4 -2 5.0697 8 KVEC( 136) = -2 -1 -9 5.0947 16 KVEC( 137) = -5 0 -5 5.1040 8 KVEC( 138) = -4 -3 -5 5.1040 16 KVEC( 139) = -5 -3 0 5.1135 8 KVEC( 140) = -5 -3 -1 5.1402 16 KVEC( 141) = -4 -1 -7 5.1429 16 KVEC( 142) = -5 -2 -4 5.1643 16 KVEC( 143) = -5 -1 -5 5.1788 16 KVEC( 144) = -4 -4 -3 5.2026 8 KVEC( 145) = -3 -3 -7 5.2172 8 KVEC( 146) = -5 -3 -2 5.2192 16 KVEC( 147) = 0 0 -10 5.2247 2 KVEC( 148) = -3 -2 -8 5.2410 16 KVEC( 149) = -6 0 0 5.2618 4 KVEC( 150) = -6 0 -1 5.2877 8 KVEC( 151) = -1 0 -10 5.2977 8 KVEC( 152) = -2 -2 -9 5.3163 8 KVEC( 153) = -6 -1 0 5.3344 8 KVEC( 154) = -5 -3 -3 5.3484 16 KVEC( 155) = -6 -1 -1 5.3599 16 KVEC( 156) = -4 -2 -7 5.3625 16 KVEC( 157) = -6 0 -2 5.3645 8 KVEC( 158) = -1 -1 -10 5.3698 8 KVEC( 159) = -4 -4 -4 5.3831 8 KVEC( 160) = -3 0 -9 5.3881 8 KVEC( 161) = -5 0 -6 5.3901 8 KVEC( 162) = -4 -3 -6 5.3901 16 KVEC( 163) = -5 -2 -5 5.3970 16 KVEC( 164) = -6 -1 -2 5.4357 16 KVEC( 165) = -4 0 -8 5.4567 8 KVEC( 166) = -3 -1 -9 5.4590 16 KVEC( 167) = -5 -1 -6 5.4610 16 KVEC( 168) = -6 0 -3 5.4903 8 KVEC( 169) = -2 0 -10 5.5112 8 KVEC( 170) = -5 -3 -4 5.5241 16 KVEC( 171) = -4 -1 -8 5.5267 16 KVEC( 172) = -6 -2 0 5.5464 8 KVEC( 173) = -6 -1 -3 5.5599 16 KVEC( 174) = -6 -2 -1 5.5710 16 KVEC( 175) = -2 -1 -10 5.5805 16 KVEC( 176) = -3 -3 -8 5.5958 8 KVEC( 177) = -4 -4 -5 5.6066 8 KVEC( 178) = -5 -4 0 5.6153 8 KVEC( 179) = -5 -4 -1 5.6396 16 KVEC( 180) = -6 -2 -2 5.6440 16 KVEC( 181) = -6 0 -4 5.6616 8 KVEC( 182) = -3 -2 -9 5.6664 16 KVEC( 183) = -5 -2 -6 5.6683 16 KVEC( 184) = -5 0 -7 5.7098 8 KVEC( 185) = -4 -3 -7 5.7098 16 KVEC( 186) = -5 -4 -2 5.7117 16 KVEC( 187) = -6 -1 -4 5.7291 16 KVEC( 188) = -4 -2 -8 5.7316 16 KVEC( 189) = -5 -3 -5 5.7422 16 KVEC( 190) = 0 0 -11 5.7471 2 KVEC( 191) = -6 -2 -3 5.7636 16 KVEC( 192) = -5 -1 -7 5.7768 16 KVEC( 193) = -2 -2 -10 5.7836 8 KVEC( 194) = -1 0 -11 5.8136 8 KVEC( 195) = -5 -4 -3 5.8300 16 KVEC( 196) = -3 0 -10 5.8497 8 KVEC( 197) = -4 0 -9 5.8665 8 KVEC( 198) = -4 -4 -6 5.8683 8 KVEC( 199) = -6 0 -5 5.8746 8 KVEC( 200) = -1 -1 -11 5.8794 8 KVEC( 201) = -6 -3 0 5.8828 8 KVEC( 202) = -6 -3 -1 5.9060 16 KVEC( 203) = -3 -1 -10 5.9150 16 KVEC( 204) = -6 -2 -4 5.9271 16 KVEC( 205) = -4 -1 -9 5.9317 16 KVEC( 206) = -6 -1 -5 5.9397 16 KVEC( 207) = -5 -2 -7 5.9731 16 KVEC( 208) = -6 -3 -2 5.9749 16 KVEC( 209) = -5 -4 -4 5.9916 16 KVEC( 210) = -3 -3 -9 5.9961 8 KVEC( 211) = -5 -3 -6 5.9979 16 KVEC( 212) = -2 0 -11 6.0088 8 KVEC( 213) = -5 0 -8 6.0578 8 KVEC( 214) = -4 -3 -8 6.0578 16 KVEC( 215) = -2 -1 -11 6.0725 16 KVEC( 216) = -6 -3 -3 6.0881 16 KVEC( 217) = -3 -2 -10 6.1069 16 KVEC( 218) = -5 -1 -8 6.1209 16 KVEC( 219) = -4 -2 -9 6.1231 16 KVEC( 220) = -6 0 -6 6.1248 8 KVEC( 221) = -6 -2 -5 6.1308 16 KVEC( 222) = -7 0 0 6.1387 4 KVEC( 223) = -7 0 -1 6.1609 8 KVEC( 224) = -4 -4 -7 6.1632 8 KVEC( 225) = -6 -1 -6 6.1873 16 KVEC( 226) = -5 -4 -5 6.1932 16 KVEC( 227) = -7 -1 0 6.2011 8 KVEC( 228) = -5 -5 0 6.2011 4 KVEC( 229) = -7 -1 -1 6.2230 16 KVEC( 230) = -5 -5 -1 6.2230 8 KVEC( 231) = -7 0 -2 6.2270 8 KVEC( 232) = -6 -3 -4 6.2430 16 KVEC( 233) = -2 -2 -11 6.2595 8 KVEC( 234) = 0 0 -12 6.2696 2 KVEC( 235) = -5 -3 -7 6.2868 16 KVEC( 236) = -7 -1 -2 6.2885 16 KVEC( 237) = -5 -5 -2 6.2885 8 KVEC( 238) = -4 0 -10 6.2930 8 KVEC( 239) = -5 -2 -8 6.3066 16 KVEC( 240) = -3 0 -11 6.3207 8 KVEC( 241) = -6 -4 0 6.3239 8 KVEC( 242) = -1 0 -12 6.3306 8 KVEC( 243) = -7 0 -3 6.3357 8 KVEC( 244) = -6 -4 -1 6.3454 16 KVEC( 245) = -4 -1 -10 6.3538 16 KVEC( 246) = -6 -2 -6 6.3710 16 KVEC( 247) = -3 -1 -11 6.3812 16 KVEC( 248) = -7 -2 0 6.3844 8 KVEC( 249) = -1 -1 -12 6.3911 8 KVEC( 250) = -7 -1 -3 6.3961 16 KVEC( 251) = -5 -5 -3 6.3961 8 KVEC( 252) = -7 -2 -1 6.4057 16 KVEC( 253) = -6 0 -7 6.4080 8 KVEC( 254) = -6 -4 -2 6.4096 16 KVEC( 255) = -3 -3 -10 6.4141 8 KVEC( 256) = -5 0 -9 6.4294 8 KVEC( 257) = -4 -3 -9 6.4294 16 KVEC( 258) = -5 -4 -6 6.4311 16 KVEC( 259) = -6 -3 -5 6.4368 16 KVEC( 260) = -6 -1 -7 6.4677 16 KVEC( 261) = -7 -2 -2 6.4693 16 KVEC( 262) = -7 0 -4 6.4847 8 KVEC( 263) = -4 -4 -8 6.4869 8 KVEC( 264) = -5 -1 -9 6.4889 16 KVEC( 265) = -2 0 -12 6.5103 8 KVEC( 266) = -6 -4 -3 6.5152 16 KVEC( 267) = -4 -2 -10 6.5329 16 KVEC( 268) = -7 -1 -4 6.5438 16 KVEC( 269) = -5 -5 -4 6.5438 8 KVEC( 270) = -3 -2 -11 6.5595 16 KVEC( 271) = -2 -1 -12 6.5691 16 KVEC( 272) = -7 -2 -3 6.5740 16 KVEC( 273) = -5 -3 -8 6.6044 16 KVEC( 274) = -6 -2 -7 6.6437 16 KVEC( 275) = -6 -4 -4 6.6602 16 KVEC( 276) = -5 -2 -9 6.6643 16 KVEC( 277) = -6 -3 -6 6.6659 16 KVEC( 278) = -7 0 -5 6.6715 8 KVEC( 279) = -7 -3 0 6.6788 8 KVEC( 280) = -7 -3 -1 6.6992 16 KVEC( 281) = -5 -4 -7 6.7013 16 KVEC( 282) = -7 -2 -4 6.7177 16 KVEC( 283) = -6 0 -8 6.7199 8 KVEC( 284) = -7 -1 -5 6.7289 16 KVEC( 285) = -5 -5 -5 6.7289 8 KVEC( 286) = -4 0 -11 6.7331 8 KVEC( 287) = -2 -2 -12 6.7424 8 KVEC( 288) = -7 -3 -2 6.7600 16 KVEC( 289) = -6 -1 -8 6.7768 16 KVEC( 290) = -4 -1 -11 6.7900 16 KVEC( 291) = 0 0 -13 6.7920 2 KVEC( 292) = -3 0 -12 6.7992 8 KVEC( 293) = -5 0 -10 6.8208 8 KVEC( 294) = -4 -3 -10 6.8208 16 KVEC( 295) = -4 -4 -9 6.8352 8 KVEC( 296) = -6 -4 -5 6.8422 16 KVEC( 297) = -3 -3 -11 6.8464 8 KVEC( 298) = -1 0 -13 6.8484 8 KVEC( 299) = -6 -5 0 6.8493 8 KVEC( 300) = -3 -1 -12 6.8555 16 KVEC( 301) = -7 -3 -3 6.8602 16 KVEC( 302) = -6 -5 -1 6.8692 16 KVEC( 303) = -5 -1 -10 6.8770 16 KVEC( 304) = -7 0 -6 6.8928 8 KVEC( 305) = -7 -2 -5 6.8982 16 KVEC( 306) = -1 -1 -13 6.9044 8 KVEC( 307) = -6 -3 -7 6.9270 16 KVEC( 308) = -6 -5 -2 6.9285 16 KVEC( 309) = -6 -2 -8 6.9450 16 KVEC( 310) = -5 -3 -9 6.9469 16 KVEC( 311) = -7 -1 -6 6.9484 16 KVEC( 312) = -5 -5 -6 6.9484 8 KVEC( 313) = -4 -2 -11 6.9578 16 KVEC( 314) = -7 -3 -4 6.9981 16 KVEC( 315) = -5 -4 -8 7.0001 16 KVEC( 316) = -2 0 -13 7.0149 8 KVEC( 317) = -8 0 0 7.0157 4 KVEC( 318) = -3 -2 -12 7.0218 16 KVEC( 319) = -6 -5 -3 7.0264 16 KVEC( 320) = -8 0 -1 7.0351 8 KVEC( 321) = -5 -2 -10 7.0427 16 KVEC( 322) = -6 0 -9 7.0567 8 KVEC( 323) = -6 -4 -6 7.0582 16 KVEC( 324) = -2 -1 -13 7.0695 16 KVEC( 325) = -8 -1 0 7.0703 8 KVEC( 326) = -7 -4 0 7.0703 8 KVEC( 327) = -8 -1 -1 7.0896 16 KVEC( 328) = -7 -4 -1 7.0896 16 KVEC( 329) = -8 0 -2 7.0931 8 KVEC( 330) = -6 -1 -9 7.1110 16 KVEC( 331) = -7 -2 -6 7.1125 16 KVEC( 332) = -7 0 -7 7.1456 8 KVEC( 333) = -8 -1 -2 7.1471 16 KVEC( 334) = -7 -4 -2 7.1471 16 KVEC( 335) = -6 -5 -4 7.1610 16 KVEC( 336) = -7 -3 -5 7.1715 16 KVEC( 337) = -4 0 -12 7.1842 8 KVEC( 338) = -8 0 -3 7.1887 8 KVEC( 339) = -7 -1 -7 7.1992 16 KVEC( 340) = -5 -5 -7 7.1992 8 KVEC( 341) = -4 -4 -10 7.2047 8 KVEC( 342) = -6 -3 -8 7.2165 16 KVEC( 343) = -5 0 -11 7.2288 8 KVEC( 344) = -4 -3 -11 7.2288 16 KVEC( 345) = -2 -2 -13 7.2308 8 KVEC( 346) = -8 -2 0 7.2316 8 KVEC( 347) = -4 -1 -12 7.2375 16 KVEC( 348) = -8 -1 -3 7.2420 16 KVEC( 349) = -7 -4 -3 7.2420 16 KVEC( 350) = -8 -2 -1 7.2505 16 KVEC( 351) = -6 -2 -9 7.2714 16 KVEC( 352) = -5 -1 -11 7.2818 16 KVEC( 353) = -3 0 -13 7.2838 8 KVEC( 354) = -3 -3 -12 7.2905 8 KVEC( 355) = -6 -4 -7 7.3053 16 KVEC( 356) = -8 -2 -2 7.3067 16 KVEC( 357) = -5 -3 -10 7.3106 16 KVEC( 358) = 0 0 -14 7.3145 2 KVEC( 359) = -8 0 -4 7.3204 8 KVEC( 360) = -5 -4 -9 7.3241 16 KVEC( 361) = -6 -5 -5 7.3306 16 KVEC( 362) = -3 -1 -13 7.3364 16 KVEC( 363) = -7 -2 -7 7.3577 16 KVEC( 364) = -1 0 -14 7.3669 8 KVEC( 365) = -8 -1 -4 7.3727 16 KVEC( 366) = -7 -4 -4 7.3727 16 KVEC( 367) = -7 -3 -6 7.3778 16 KVEC( 368) = -4 -2 -12 7.3952 16 KVEC( 369) = -8 -2 -3 7.3995 16 KVEC( 370) = -6 0 -10 7.4151 8 KVEC( 371) = -1 -1 -14 7.4189 8 KVEC( 372) = -7 0 -8 7.4266 8 KVEC( 373) = -5 -2 -11 7.4386 16 KVEC( 374) = -6 -6 0 7.4413 4 KVEC( 375) = -6 -6 -1 7.4596 8 KVEC( 376) = -6 -1 -10 7.4668 16 KVEC( 377) = -7 -1 -8 7.4782 16 KVEC( 378) = -5 -5 -8 7.4782 8 KVEC( 379) = -8 0 -5 7.4863 8 KVEC( 380) = -3 -2 -13 7.4920 16 KVEC( 381) = -8 -3 0 7.4928 8 KVEC( 382) = -8 -3 -1 7.5110 16 KVEC( 383) = -6 -6 -2 7.5143 8 KVEC( 384) = -2 0 -14 7.5219 8 KVEC( 385) = -8 -2 -4 7.5275 16 KVEC( 386) = -6 -3 -9 7.5312 16 KVEC( 387) = -6 -5 -6 7.5326 16 KVEC( 388) = -8 -1 -5 7.5375 16 KVEC( 389) = -7 -4 -5 7.5375 16 KVEC( 390) = -7 -5 0 7.5439 8 KVEC( 391) = -7 -5 -1 7.5620 16 KVEC( 392) = -8 -3 -2 7.5653 16 KVEC( 393) = -2 -1 -14 7.5728 16 KVEC( 394) = -6 -4 -8 7.5803 16 KVEC( 395) = -4 -4 -11 7.5921 8 KVEC( 396) = -6 -6 -3 7.6046 8 KVEC( 397) = -7 -3 -7 7.6145 16 KVEC( 398) = -7 -5 -2 7.6159 16 KVEC( 399) = -6 -2 -10 7.6197 16 KVEC( 400) = -7 -2 -8 7.6309 16 KVEC( 401) = -4 0 -13 7.6444 8 KVEC( 402) = -5 0 -12 7.6508 8 KVEC( 403) = -4 -3 -12 7.6508 16 KVEC( 404) = -8 -3 -3 7.6550 16 KVEC( 405) = -5 -4 -10 7.6700 16 KVEC( 406) = -8 0 -6 7.6842 8 KVEC( 407) = -8 -2 -5 7.6890 16 KVEC( 408) = -5 -3 -11 7.6927 16 KVEC( 409) = -4 -1 -13 7.6945 16 KVEC( 410) = -5 -1 -12 7.7009 16 KVEC( 411) = -7 -5 -3 7.7050 16 KVEC( 412) = -2 -2 -14 7.7236 8 KVEC( 413) = -6 -6 -4 7.7292 8 KVEC( 414) = -7 0 -9 7.7327 8 KVEC( 415) = -8 -1 -6 7.7341 16 KVEC( 416) = -7 -4 -6 7.7341 16 KVEC( 417) = -3 -3 -13 7.7444 8 KVEC( 418) = -6 -5 -7 7.7646 16 KVEC( 419) = -3 0 -14 7.7733 8 KVEC( 420) = -8 -3 -4 7.7788 16 KVEC( 421) = -7 -1 -9 7.7823 16 KVEC( 422) = -5 -5 -9 7.7823 8 KVEC( 423) = -6 0 -11 7.7920 8 KVEC( 424) = -3 -1 -14 7.8226 16 KVEC( 425) = -7 -5 -4 7.8280 16 KVEC( 426) = 0 0 -15 7.8370 2 KVEC( 427) = -6 -1 -11 7.8412 16 KVEC( 428) = -4 -2 -13 7.8430 16 KVEC( 429) = -8 -4 0 7.8438 8 KVEC( 430) = -5 -2 -12 7.8492 16 KVEC( 431) = -8 -4 -1 7.8612 16 KVEC( 432) = -6 -3 -10 7.8680 16 KVEC( 433) = -7 -3 -8 7.8788 16 KVEC( 434) = -6 -4 -9 7.8805 16 KVEC( 435) = -8 -2 -6 7.8818 16 KVEC( 436) = -1 0 -15 7.8859 8 KVEC( 437) = -6 -6 -5 7.8865 8 KVEC( 438) = -9 0 0 7.8927 4 KVEC( 439) = -9 0 -1 7.9099 8 KVEC( 440) = -8 0 -7 7.9117 8 KVEC( 441) = -8 -4 -2 7.9131 16 KVEC( 442) = -7 -2 -9 7.9291 16 KVEC( 443) = -1 -1 -15 7.9345 8 KVEC( 444) = -8 -3 -5 7.9351 16 KVEC( 445) = -9 -1 0 7.9412 8 KVEC( 446) = -9 -1 -1 7.9584 16 KVEC( 447) = -8 -1 -7 7.9602 16 KVEC( 448) = -7 -4 -7 7.9602 16 KVEC( 449) = -9 0 -2 7.9615 8 KVEC( 450) = -3 -2 -14 7.9687 16 KVEC( 451) = -7 -5 -5 7.9834 16 KVEC( 452) = -6 -2 -11 7.9870 16 KVEC( 453) = -4 -4 -12 7.9949 8 KVEC( 454) = -8 -4 -3 7.9989 16 KVEC( 455) = -9 -1 -2 8.0097 16 KVEC( 456) = -6 -5 -8 8.0239 16 KVEC( 457) = -2 0 -15 8.0308 8 KVEC( 458) = -5 -4 -11 8.0350 16 KVEC( 459) = -9 0 -3 8.0468 8 KVEC( 460) = -7 0 -10 8.0611 8 KVEC( 461) = -6 -6 -6 8.0746 8 KVEC( 462) = -2 -1 -15 8.0786 16 KVEC( 463) = -5 0 -13 8.0845 8 KVEC( 464) = -4 -3 -13 8.0845 16 KVEC( 465) = -9 -2 0 8.0852 8 KVEC( 466) = -7 -6 0 8.0852 8 KVEC( 467) = -5 -3 -12 8.0905 16 KVEC( 468) = -9 -1 -3 8.0944 16 KVEC( 469) = -9 -2 -1 8.1021 16 KVEC( 470) = -7 -6 -1 8.1021 16 KVEC( 471) = -8 -2 -7 8.1038 16 KVEC( 472) = -7 -1 -10 8.1086 16 KVEC( 473) = -5 -5 -10 8.1086 8 KVEC( 474) = -4 0 -14 8.1122 8 KVEC( 475) = -8 -4 -4 8.1174 16 KVEC( 476) = -8 -3 -6 8.1221 16 KVEC( 477) = -5 -1 -13 8.1319 16 KVEC( 478) = -9 -2 -2 8.1524 16 KVEC( 479) = -7 -6 -2 8.1524 16 KVEC( 480) = -4 -1 -14 8.1594 16 KVEC( 481) = -9 0 -4 8.1647 8 KVEC( 482) = -8 0 -8 8.1664 8 KVEC( 483) = -7 -3 -9 8.1680 16 KVEC( 484) = -7 -5 -6 8.1693 16 KVEC( 485) = -6 0 -12 8.1850 8 KVEC( 486) = -6 -4 -10 8.2029 16 KVEC( 487) = -3 -3 -14 8.2064 8 KVEC( 488) = -9 -1 -4 8.2116 16 KVEC( 489) = -8 -1 -8 8.2134 16 KVEC( 490) = -7 -4 -8 8.2134 16 KVEC( 491) = -2 -2 -15 8.2201 8 KVEC( 492) = -6 -3 -11 8.2242 16 KVEC( 493) = -6 -1 -12 8.2318 16 KVEC( 494) = -9 -2 -3 8.2357 16 KVEC( 495) = -7 -6 -3 8.2357 16 KVEC( 496) = -7 -2 -10 8.2497 16 KVEC( 497) = -3 0 -15 8.2668 8 KVEC( 498) = -8 -4 -5 8.2674 16 KVEC( 499) = -5 -2 -13 8.2725 16 KVEC( 500) = -8 -5 0 8.2733 8 KVEC( 501) = -8 -5 -1 8.2897 16 KVEC( 502) = -6 -6 -7 8.2914 8 KVEC( 503) = -4 -2 -14 8.2996 16 KVEC( 504) = -6 -5 -9 8.3080 16 KVEC( 505) = -3 -1 -15 8.3132 16 KVEC( 506) = -9 0 -5 8.3137 8 KVEC( 507) = -9 -3 0 8.3196 8 KVEC( 508) = -9 -3 -1 8.3360 16 KVEC( 509) = -8 -3 -7 8.3377 16 KVEC( 510) = -8 -5 -2 8.3390 16 KVEC( 511) = -9 -2 -4 8.3509 16 KVEC( 512) = -7 -6 -4 8.3509 16 KVEC( 513) = -8 -2 -8 8.3526 16 KVEC( 514) = 0 0 -16 8.3594 2 KVEC( 515) = -9 -1 -5 8.3599 16 KVEC( 516) = -6 -2 -12 8.3708 16 KVEC( 517) = -7 -5 -7 8.3837 16 KVEC( 518) = -9 -3 -2 8.3850 16 KVEC( 519) = -1 0 -16 8.4053 8 KVEC( 520) = -7 0 -11 8.4091 8 KVEC( 521) = -4 -4 -13 8.4108 8 KVEC( 522) = -5 -4 -12 8.4166 16 KVEC( 523) = -8 -5 -3 8.4204 16 KVEC( 524) = -8 0 -9 8.4457 8 KVEC( 525) = -8 -4 -6 8.4470 16 KVEC( 526) = -3 -2 -15 8.4508 16 KVEC( 527) = -1 -1 -16 8.4509 8 KVEC( 528) = -7 -1 -11 8.4547 16 KVEC( 529) = -5 -5 -11 8.4547 8 KVEC( 530) = -9 -3 -3 8.4660 16 KVEC( 531) = -7 -3 -10 8.4795 16 KVEC( 532) = -8 -1 -9 8.4912 16 KVEC( 533) = -7 -4 -9 8.4912 16 KVEC( 534) = -9 0 -6 8.4924 8 KVEC( 535) = -9 -2 -5 8.4967 16 KVEC( 536) = -7 -6 -5 8.4967 16 KVEC( 537) = -5 -3 -13 8.5018 16 KVEC( 538) = -5 0 -14 8.5281 8 KVEC( 539) = -4 -3 -14 8.5281 16 KVEC( 540) = -8 -5 -4 8.5331 16 KVEC( 541) = -6 -6 -8 8.5348 8 KVEC( 542) = -9 -1 -6 8.5376 16 KVEC( 543) = -2 0 -16 8.5415 8 KVEC( 544) = -6 -4 -11 8.5452 16 KVEC( 545) = -5 -1 -14 8.5731 16 KVEC( 546) = -9 -3 -4 8.5781 16 KVEC( 547) = -8 -3 -8 8.5797 16 KVEC( 548) = -4 0 -15 8.5862 8 KVEC( 549) = -2 -1 -16 8.5864 16 KVEC( 550) = -7 -2 -11 8.5901 16 KVEC( 551) = -6 0 -13 8.5918 8 KVEC( 552) = -6 -3 -12 8.5974 16 KVEC( 553) = -6 -5 -10 8.6145 16 KVEC( 554) = -7 -5 -8 8.6244 16 KVEC( 555) = -8 -2 -9 8.6259 16 KVEC( 556) = -4 -1 -15 8.6309 16 KVEC( 557) = -6 -1 -13 8.6364 16 KVEC( 558) = -9 -4 0 8.6371 8 KVEC( 559) = -9 -4 -1 8.6529 16 KVEC( 560) = -8 -4 -7 8.6545 16 KVEC( 561) = -9 -2 -6 8.6716 16 KVEC( 562) = -7 -6 -6 8.6716 16 KVEC( 563) = -3 -3 -15 8.6753 8 KVEC( 564) = -8 -5 -5 8.6759 16 KVEC( 565) = -7 -7 0 8.6815 4 KVEC( 566) = -7 -7 -1 8.6972 8 KVEC( 567) = -9 0 -7 8.6988 8 KVEC( 568) = -9 -4 -2 8.7001 16 KVEC( 569) = -5 -2 -14 8.7066 16 KVEC( 570) = -2 -2 -16 8.7197 8 KVEC( 571) = -9 -3 -5 8.7201 16 KVEC( 572) = -9 -1 -7 8.7429 16 KVEC( 573) = -7 -7 -2 8.7441 8 KVEC( 574) = -8 0 -10 8.7474 8 KVEC( 575) = -4 -2 -15 8.7635 16 KVEC( 576) = -3 0 -16 8.7637 8 KVEC( 577) = -6 -2 -13 8.7690 16 KVEC( 578) = -10 0 0 8.7696 4 KVEC( 579) = -8 -6 0 8.7696 8 KVEC( 580) = -7 0 -12 8.7745 8 KVEC( 581) = -9 -4 -3 8.7782 16 KVEC( 582) = -10 0 -1 8.7852 8 KVEC( 583) = -8 -6 -1 8.7852 16 KVEC( 584) = -8 -1 -10 8.7913 16 KVEC( 585) = -7 -4 -10 8.7913 16 KVEC( 586) = -6 -6 -9 8.8025 8 KVEC( 587) = -3 -1 -16 8.8074 16 KVEC( 588) = -7 -3 -11 8.8111 16 KVEC( 589) = -5 -4 -13 8.8127 16 KVEC( 590) = -10 -1 0 8.8134 8 KVEC( 591) = -7 -1 -12 8.8182 16 KVEC( 592) = -5 -5 -12 8.8182 8 KVEC( 593) = -7 -7 -3 8.8218 8 KVEC( 594) = -10 -1 -1 8.8288 16 KVEC( 595) = -10 0 -2 8.8317 8 KVEC( 596) = -8 -6 -2 8.8317 16 KVEC( 597) = -4 -4 -14 8.8381 8 KVEC( 598) = -8 -3 -9 8.8460 16 KVEC( 599) = -8 -5 -6 8.8472 16 KVEC( 600) = -9 -2 -7 8.8739 16 KVEC( 601) = -7 -6 -7 8.8739 16 KVEC( 602) = -10 -1 -2 8.8751 16 KVEC( 603) = 0 0 -17 8.8819 2 KVEC( 604) = -9 -4 -4 8.8863 16 KVEC( 605) = -8 -4 -8 8.8879 16 KVEC( 606) = -7 -5 -9 8.8894 16 KVEC( 607) = -9 -3 -6 8.8906 16 KVEC( 608) = -6 -4 -12 8.9050 16 KVEC( 609) = -10 0 -3 8.9086 8 KVEC( 610) = -8 -6 -3 8.9086 16 KVEC( 611) = -8 -2 -10 8.9215 16 KVEC( 612) = -5 -3 -14 8.9247 16 KVEC( 613) = -1 0 -17 8.9251 8 KVEC( 614) = -7 -7 -4 8.9295 8 KVEC( 615) = -9 0 -8 8.9311 8 KVEC( 616) = -3 -2 -16 8.9375 16 KVEC( 617) = -6 -5 -11 8.9410 16 KVEC( 618) = -10 -2 0 8.9433 8 KVEC( 619) = -7 -2 -12 8.9481 16 KVEC( 620) = -10 -1 -3 8.9517 16 KVEC( 621) = -10 -2 -1 8.9586 16 KVEC( 622) = -1 -1 -17 8.9681 8 KVEC( 623) = -9 -1 -8 8.9740 16 KVEC( 624) = -5 0 -15 8.9802 8 KVEC( 625) = -4 -3 -15 8.9802 16 KVEC( 626) = -6 -3 -13 8.9855 16 KVEC( 627) = -10 -2 -2 9.0041 16 KVEC( 628) = -6 0 -14 9.0105 8 KVEC( 629) = -10 0 -4 9.0152 8 KVEC( 630) = -8 -6 -4 9.0152 16 KVEC( 631) = -5 -1 -15 9.0230 16 KVEC( 632) = -9 -4 -5 9.0235 16 KVEC( 633) = -9 -5 0 9.0289 8 KVEC( 634) = -9 -5 -1 9.0440 16 KVEC( 635) = -8 -5 -7 9.0456 16 KVEC( 636) = -6 -1 -14 9.0530 16 KVEC( 637) = -2 0 -17 9.0534 8 KVEC( 638) = -10 -1 -4 9.0578 16 KVEC( 639) = -4 0 -16 9.0656 8 KVEC( 640) = -7 -7 -5 9.0660 8 KVEC( 641) = -8 0 -11 9.0691 8 KVEC( 642) = -10 -2 -3 9.0796 16 KVEC( 643) = -9 -3 -7 9.0880 16 KVEC( 644) = -9 -5 -2 9.0892 16 KVEC( 645) = -6 -6 -10 9.0923 8 KVEC( 646) = -2 -1 -17 9.0958 16 KVEC( 647) = -9 -2 -8 9.1017 16 KVEC( 648) = -7 -6 -8 9.1017 16 KVEC( 649) = -4 -1 -16 9.1079 16 KVEC( 650) = -8 -1 -11 9.1115 16 KVEC( 651) = -7 -4 -11 9.1115 16 KVEC( 652) = -8 -3 -10 9.1345 16 KVEC( 653) = -8 -4 -9 9.1453 16 KVEC( 654) = -5 -2 -15 9.1499 16 KVEC( 655) = -3 -3 -16 9.1501 8 KVEC( 656) = -10 0 -5 9.1504 8 KVEC( 657) = -8 -6 -5 9.1504 16 KVEC( 658) = -7 0 -13 9.1551 8 KVEC( 659) = -10 -3 0 9.1558 8 KVEC( 660) = -7 -3 -12 9.1604 16 KVEC( 661) = -9 -5 -3 9.1639 16 KVEC( 662) = -10 -3 -1 9.1707 16 KVEC( 663) = -7 -5 -10 9.1765 16 KVEC( 664) = -6 -2 -14 9.1796 16 KVEC( 665) = -10 -2 -4 9.1842 16 KVEC( 666) = -9 0 -9 9.1872 8 KVEC( 667) = -9 -4 -6 9.1884 16 KVEC( 668) = -10 -1 -5 9.1924 16 KVEC( 669) = -7 -1 -13 9.1970 16 KVEC( 670) = -5 -5 -13 9.1970 8 KVEC( 671) = -10 -3 -2 9.2152 16 KVEC( 672) = -5 -4 -14 9.2214 16 KVEC( 673) = -2 -2 -17 9.2218 8 KVEC( 674) = -9 -1 -9 9.2290 16 KVEC( 675) = -7 -7 -6 9.2301 8 KVEC( 676) = -4 -2 -16 9.2337 16 KVEC( 677) = -8 -2 -11 9.2372 16 KVEC( 678) = -3 0 -17 9.2634 8 KVEC( 679) = -9 -5 -4 9.2676 16 KVEC( 680) = -8 -5 -8 9.2691 16 KVEC( 681) = -4 -4 -15 9.2751 8 KVEC( 682) = -6 -4 -13 9.2803 16 KVEC( 683) = -6 -5 -12 9.2855 16 KVEC( 684) = -10 -3 -3 9.2890 16 KVEC( 685) = -3 -1 -17 9.3048 16 KVEC( 686) = -9 -3 -8 9.3105 16 KVEC( 687) = -10 0 -6 9.3131 8 KVEC( 688) = -8 -6 -6 9.3131 16 KVEC( 689) = -10 -2 -5 9.3170 16 KVEC( 690) = -7 -2 -13 9.3216 16 KVEC( 691) = -8 -7 0 9.3222 8 KVEC( 692) = -8 -7 -1 9.3369 16 KVEC( 693) = -9 -2 -9 9.3531 16 KVEC( 694) = -7 -6 -9 9.3531 16 KVEC( 695) = -10 -1 -6 9.3543 16 KVEC( 696) = -5 -3 -15 9.3577 16 KVEC( 697) = -9 -4 -7 9.3795 16 KVEC( 698) = -8 -7 -2 9.3806 16 KVEC( 699) = -6 -3 -14 9.3867 16 KVEC( 700) = -10 -3 -4 9.3912 16 KVEC( 701) = -9 -5 -5 9.3992 16 KVEC( 702) = -6 -6 -11 9.4022 8 KVEC( 703) = 0 0 -18 9.4044 2 KVEC( 704) = -8 0 -12 9.4089 8 KVEC( 705) = -7 -7 -7 9.4204 8 KVEC( 706) = -8 -4 -10 9.4245 16 KVEC( 707) = -3 -2 -17 9.4279 16 KVEC( 708) = -6 0 -15 9.4395 8 KVEC( 709) = -5 0 -16 9.4396 8 KVEC( 710) = -4 -3 -16 9.4396 16 KVEC( 711) = -8 -3 -11 9.4430 16 KVEC( 712) = -1 0 -18 9.4452 8 KVEC( 713) = -10 -4 0 9.4452 8 KVEC( 714) = -8 -1 -12 9.4497 16 KVEC( 715) = -7 -4 -12 9.4497 16 KVEC( 716) = -8 -7 -3 9.4531 16 KVEC( 717) = -10 -4 -1 9.4596 16 KVEC( 718) = -9 0 -10 9.4653 8 KVEC( 719) = -10 -2 -6 9.4768 16 KVEC( 720) = -6 -1 -15 9.4802 16 KVEC( 721) = -5 -1 -16 9.4803 16 KVEC( 722) = -7 -5 -11 9.4837 16 KVEC( 723) = -1 -1 -18 9.4858 8 KVEC( 724) = -9 -6 0 9.4858 8 KVEC( 725) = -9 -6 -1 9.5002 16 KVEC( 726) = -10 0 -7 9.5017 8 KVEC( 727) = -8 -6 -7 9.5017 16 KVEC( 728) = -10 -4 -2 9.5028 16 KVEC( 729) = -9 -1 -10 9.5058 16 KVEC( 730) = -8 -5 -9 9.5162 16 KVEC( 731) = -10 -3 -5 9.5211 16 KVEC( 732) = -7 -3 -13 9.5256 16 KVEC( 733) = -10 -1 -7 9.5421 16 KVEC( 734) = -9 -6 -2 9.5432 16 KVEC( 735) = -7 0 -14 9.5491 8 KVEC( 736) = -4 0 -17 9.5495 8 KVEC( 737) = -8 -7 -4 9.5536 16 KVEC( 738) = -9 -3 -9 9.5565 16 KVEC( 739) = -9 -5 -6 9.5576 16 KVEC( 740) = -2 0 -18 9.5665 8 KVEC( 741) = -8 -2 -12 9.5710 16 KVEC( 742) = -10 -4 -3 9.5743 16 KVEC( 743) = -7 -1 -14 9.5893 16 KVEC( 744) = -5 -5 -14 9.5893 8 KVEC( 745) = -4 -1 -17 9.5897 16 KVEC( 746) = -9 -4 -8 9.5953 16 KVEC( 747) = -6 -2 -15 9.6011 16 KVEC( 748) = -5 -2 -16 9.6012 16 KVEC( 749) = -2 -1 -18 9.6066 16 KVEC( 750) = -9 -6 -3 9.6144 16 KVEC( 751) = -9 -2 -10 9.6264 16 KVEC( 752) = -7 -6 -10 9.6264 16 KVEC( 753) = -3 -3 -17 9.6297 8 KVEC( 754) = -7 -7 -8 9.6353 8 KVEC( 755) = -5 -4 -15 9.6411 16 KVEC( 756) = -6 -5 -13 9.6460 16 KVEC( 757) = -11 0 0 9.6466 4 KVEC( 758) = -11 0 -1 9.6607 8 KVEC( 759) = -10 -2 -7 9.6622 16 KVEC( 760) = -6 -4 -14 9.6692 16 KVEC( 761) = -10 -4 -4 9.6736 16 KVEC( 762) = -10 -3 -6 9.6775 16 KVEC( 763) = -8 -7 -5 9.6813 16 KVEC( 764) = -11 -1 0 9.6864 8 KVEC( 765) = -11 -1 -1 9.7005 16 KVEC( 766) = -11 0 -2 9.7030 8 KVEC( 767) = -7 -2 -14 9.7089 16 KVEC( 768) = -4 -2 -17 9.7093 16 KVEC( 769) = -9 -6 -4 9.7133 16 KVEC( 770) = -10 0 -8 9.7148 8 KVEC( 771) = -8 -6 -8 9.7148 16 KVEC( 772) = -4 -4 -16 9.7206 8 KVEC( 773) = -8 -4 -11 9.7239 16 KVEC( 774) = -2 -2 -18 9.7260 8 KVEC( 775) = -6 -6 -12 9.7304 8 KVEC( 776) = -9 -5 -7 9.7415 16 KVEC( 777) = -11 -1 -2 9.7426 16 KVEC( 778) = -10 -1 -8 9.7543 16 KVEC( 779) = -9 0 -11 9.7634 8 KVEC( 780) = -8 0 -13 9.7648 8 KVEC( 781) = -3 0 -18 9.7654 8 KVEC( 782) = -8 -3 -12 9.7698 16 KVEC( 783) = -11 0 -3 9.7731 8 KVEC( 784) = -8 -5 -10 9.7849 16 KVEC( 785) = -6 -3 -15 9.7993 16 KVEC( 786) = -5 -3 -16 9.7994 16 KVEC( 787) = -10 -4 -5 9.7998 16 KVEC( 788) = -9 -1 -11 9.8027 16 KVEC( 789) = -8 -1 -13 9.8041 16 KVEC( 790) = -7 -4 -13 9.8041 16 KVEC( 791) = -3 -1 -18 9.8047 16 KVEC( 792) = -11 -2 0 9.8047 8 KVEC( 793) = -10 -5 0 9.8047 8 KVEC( 794) = -7 -5 -12 9.8091 16 KVEC( 795) = -11 -1 -3 9.8124 16 KVEC( 796) = -11 -2 -1 9.8187 16 KVEC( 797) = -10 -5 -1 9.8187 16 KVEC( 798) = -9 -3 -10 9.8241 16 KVEC( 799) = -9 -4 -9 9.8341 16 KVEC( 800) = -8 -7 -6 9.8352 16 KVEC( 801) = -9 -6 -5 9.8389 16 KVEC( 802) = -10 -3 -7 9.8592 16 KVEC( 803) = -11 -2 -2 9.8603 16 KVEC( 804) = -10 -5 -2 9.8603 16 KVEC( 805) = -11 0 -4 9.8704 8 KVEC( 806) = -10 -2 -8 9.8718 16 KVEC( 807) = -7 -7 -9 9.8731 8 KVEC( 808) = -6 0 -16 9.8776 8 KVEC( 809) = -7 -3 -14 9.9049 16 KVEC( 810) = -5 0 -17 9.9053 8 KVEC( 811) = -4 -3 -17 9.9053 16 KVEC( 812) = -11 -1 -4 9.9093 16 KVEC( 813) = -6 -1 -16 9.9164 16 KVEC( 814) = -9 -2 -11 9.9197 16 KVEC( 815) = -7 -6 -11 9.9197 16 KVEC( 816) = -8 -2 -13 9.9211 16 KVEC( 817) = -3 -2 -18 9.9217 16 KVEC( 818) = -8 -8 0 9.9217 4 KVEC( 819) = 0 0 -19 9.9268 2 KVEC( 820) = -11 -2 -3 9.9292 16 KVEC( 821) = -10 -5 -3 9.9292 16 KVEC( 822) = -8 -8 -1 9.9355 8 KVEC( 823) = -5 -1 -17 9.9440 16 KVEC( 824) = -9 -5 -8 9.9494 16 KVEC( 825) = -10 0 -9 9.9507 8 KVEC( 826) = -8 -6 -9 9.9507 16 KVEC( 827) = -10 -4 -6 9.9518 16 KVEC( 828) = -7 0 -15 9.9550 8 KVEC( 829) = -1 0 -19 9.9655 8 KVEC( 830) = -8 -8 -2 9.9766 8 KVEC( 831) = -10 -1 -9 9.9893 16 KVEC( 832) = -9 -6 -6 9.9904 16 KVEC( 833) = -7 -1 -15 9.9936 16 KVEC( 834) = -5 -5 -15 9.9936 8 KVEC( 835) = -11 0 -5 9.9940 8 KVEC( 836) = -11 -3 0 9.9989 8 KVEC( 837) = -9 -7 0 9.9989 8 KVEC( 838) = -1 -1 -19 10.0040 8 KVEC( 839) = -11 -3 -1 10.0126 16 KVEC( 840) = -9 -7 -1 10.0126 16 KVEC( 841) = -8 -7 -7 10.0140 16 KVEC( 842) = -6 -5 -14 10.0207 16 KVEC( 843) = -11 -2 -4 10.0250 16 KVEC( 844) = -10 -5 -4 10.0250 16 KVEC( 845) = -6 -2 -16 10.0321 16 KVEC( 846) = -11 -1 -5 10.0325 16 KVEC( 847) = -4 0 -18 10.0373 8 KVEC( 848) = -8 -4 -12 10.0416 16 KVEC( 849) = -8 -8 -3 10.0447 8 KVEC( 850) = -11 -3 -2 10.0534 16 KVEC( 851) = -9 -7 -2 10.0534 16 KVEC( 852) = -5 -2 -17 10.0594 16 KVEC( 853) = -10 -3 -8 10.0647 16 KVEC( 854) = -6 -4 -15 10.0702 16 KVEC( 855) = -5 -4 -16 10.0704 16 KVEC( 856) = -8 -5 -11 10.0735 16 KVEC( 857) = -6 -6 -13 10.0749 8 KVEC( 858) = -4 -1 -18 10.0755 16 KVEC( 859) = -9 0 -12 10.0798 8 KVEC( 860) = -2 0 -19 10.0806 8 KVEC( 861) = -9 -4 -10 10.0944 16 KVEC( 862) = -10 -2 -9 10.1041 16 KVEC( 863) = -7 -2 -15 10.1083 16 KVEC( 864) = -9 -3 -11 10.1116 16 KVEC( 865) = -8 -3 -13 10.1130 16 KVEC( 866) = -3 -3 -18 10.1136 8 KVEC( 867) = -9 -1 -12 10.1179 16 KVEC( 868) = -2 -1 -19 10.1187 16 KVEC( 869) = -11 -3 -3 10.1210 16 KVEC( 870) = -9 -7 -3 10.1210 16 KVEC( 871) = -10 -4 -7 10.1285 16 KVEC( 872) = -7 -7 -10 10.1324 8 KVEC( 873) = -8 0 -14 10.1352 8 KVEC( 874) = -8 -8 -4 10.1394 8 KVEC( 875) = -11 0 -6 10.1432 8 KVEC( 876) = -11 -2 -5 10.1468 16 KVEC( 877) = -10 -5 -5 10.1468 16 KVEC( 878) = -7 -5 -13 10.1510 16 KVEC( 879) = -9 -6 -7 10.1664 16 KVEC( 880) = -8 -1 -14 10.1731 16 KVEC( 881) = -7 -4 -14 10.1731 16 KVEC( 882) = -4 -4 -17 10.1734 8 KVEC( 883) = -9 -5 -9 10.1799 16 KVEC( 884) = -11 -1 -6 10.1810 16 KVEC( 885) = -4 -2 -18 10.1894 16 KVEC( 886) = -10 0 -10 10.2080 8 KVEC( 887) = -8 -6 -10 10.2080 16 KVEC( 888) = -11 -3 -4 10.2150 16 KVEC( 889) = -9 -7 -4 10.2150 16 KVEC( 890) = -8 -7 -8 10.2164 16 KVEC( 891) = -6 -3 -16 10.2219 16 KVEC( 892) = -10 -6 0 10.2271 8 KVEC( 893) = -9 -2 -12 10.2312 16 KVEC( 894) = -7 -6 -12 10.2312 16 KVEC( 895) = -2 -2 -19 10.2320 8 KVEC( 896) = -10 -6 -1 10.2404 16 KVEC( 897) = -10 -1 -10 10.2456 16 KVEC( 898) = -5 -3 -17 10.2487 16 KVEC( 899) = -8 -8 -5 10.2598 8 KVEC( 900) = -11 -4 0 10.2646 8 KVEC( 901) = -3 0 -19 10.2696 8 KVEC( 902) = -11 -4 -1 10.2779 16 KVEC( 903) = -10 -6 -2 10.2803 16 KVEC( 904) = -8 -2 -14 10.2858 16 KVEC( 905) = -10 -3 -9 10.2926 16 KVEC( 906) = -11 -2 -6 10.2937 16 KVEC( 907) = -10 -5 -6 10.2937 16 KVEC( 908) = -7 -3 -15 10.2968 16 KVEC( 909) = -3 -1 -19 10.3069 16 KVEC( 910) = -11 0 -7 10.3166 8 KVEC( 911) = -11 -4 -2 10.3176 16 KVEC( 912) = -6 0 -17 10.3235 8 KVEC( 913) = -10 -4 -8 10.3287 16 KVEC( 914) = -11 -3 -5 10.3345 16 KVEC( 915) = -9 -7 -5 10.3345 16 KVEC( 916) = -10 -6 -3 10.3465 16 KVEC( 917) = -11 -1 -7 10.3538 16 KVEC( 918) = -10 -2 -10 10.3576 16 KVEC( 919) = -6 -1 -17 10.3607 16 KVEC( 920) = -9 -6 -8 10.3658 16 KVEC( 921) = -7 0 -16 10.3713 8 KVEC( 922) = -9 -4 -11 10.3744 16 KVEC( 923) = -8 -4 -13 10.3758 16 KVEC( 924) = -5 0 -18 10.3764 8 KVEC( 925) = -4 -3 -18 10.3764 16 KVEC( 926) = -8 -5 -12 10.3805 16 KVEC( 927) = -11 -4 -3 10.3836 16 KVEC( 928) = -8 -8 -6 10.4051 8 KVEC( 929) = -6 -5 -15 10.4082 16 KVEC( 930) = -7 -1 -16 10.4083 16 KVEC( 931) = -5 -5 -16 10.4083 8 KVEC( 932) = -7 -7 -11 10.4114 8 KVEC( 933) = -9 0 -13 10.4128 8 KVEC( 934) = -5 -1 -18 10.4134 16 KVEC( 935) = -9 -3 -12 10.4175 16 KVEC( 936) = -3 -2 -19 10.4183 16 KVEC( 937) = -9 -5 -10 10.4316 16 KVEC( 938) = -6 -6 -14 10.4343 8 KVEC( 939) = -10 -6 -4 10.4384 16 KVEC( 940) = -8 -7 -9 10.4410 16 KVEC( 941) = 0 0 -20 10.4493 2 KVEC( 942) = -9 -1 -13 10.4496 16 KVEC( 943) = -11 -2 -7 10.4646 16 KVEC( 944) = -10 -5 -7 10.4646 16 KVEC( 945) = -8 -3 -14 10.4711 16 KVEC( 946) = -6 -2 -17 10.4714 16 KVEC( 947) = -11 -4 -4 10.4752 16 KVEC( 948) = -11 -3 -6 10.4788 16 KVEC( 949) = -9 -7 -6 10.4788 16 KVEC( 950) = -6 -4 -16 10.4820 16 KVEC( 951) = -10 0 -11 10.4850 8 KVEC( 952) = -8 -6 -11 10.4850 16 KVEC( 953) = -1 0 -20 10.4860 8 KVEC( 954) = -7 -5 -14 10.5078 16 KVEC( 955) = -5 -4 -17 10.5081 16 KVEC( 956) = -11 0 -8 10.5132 8 KVEC( 957) = -8 0 -15 10.5185 8 KVEC( 958) = -7 -2 -16 10.5186 16 KVEC( 959) = -10 -1 -11 10.5216 16 KVEC( 960) = -1 -1 -20 10.5226 8 KVEC( 961) = -5 -2 -18 10.5236 16 KVEC( 962) = -12 0 0 10.5236 4 KVEC( 963) = -4 0 -19 10.5284 8 KVEC( 964) = -12 0 -1 10.5365 8 KVEC( 965) = -10 -3 -10 10.5416 16 KVEC( 966) = -11 -1 -8 10.5497 16 KVEC( 967) = -10 -4 -9 10.5509 16 KVEC( 968) = -8 -1 -15 10.5550 16 KVEC( 969) = -7 -4 -15 10.5550 16 KVEC( 970) = -10 -6 -5 10.5554 16 KVEC( 971) = -9 -2 -13 10.5595 16 KVEC( 972) = -7 -6 -13 10.5595 16 KVEC( 973) = -12 -1 0 10.5600 8 KVEC( 974) = -9 -8 0 10.5600 8 KVEC( 975) = -4 -1 -19 10.5649 16 KVEC( 976) = -12 -1 -1 10.5729 16 KVEC( 977) = -9 -8 -1 10.5729 16 KVEC( 978) = -8 -8 -7 10.5743 8 KVEC( 979) = -12 0 -2 10.5753 8 KVEC( 980) = -9 -6 -9 10.5873 16 KVEC( 981) = -11 -4 -5 10.5918 16 KVEC( 982) = -2 0 -20 10.5955 8 KVEC( 983) = -11 -5 0 10.5964 8 KVEC( 984) = -3 -3 -19 10.6012 8 KVEC( 985) = -11 -5 -1 10.6093 16 KVEC( 986) = -12 -1 -2 10.6116 16 KVEC( 987) = -9 -8 -2 10.6116 16 KVEC( 988) = -10 -2 -11 10.6307 16 KVEC( 989) = -2 -1 -20 10.6317 16 KVEC( 990) = -4 -4 -18 10.6326 8 KVEC( 991) = -12 0 -3 10.6396 8 KVEC( 992) = -11 -3 -7 10.6468 16 KVEC( 993) = -9 -7 -7 10.6468 16 KVEC( 994) = -11 -5 -2 10.6478 16 KVEC( 995) = -6 -3 -17 10.6535 16 KVEC( 996) = -11 -2 -8 10.6585 16 KVEC( 997) = -10 -5 -8 10.6585 16 KVEC( 998) = -8 -2 -15 10.6637 16 KVEC( 999) = -12 -2 0 10.6687 8 KVEC( 1000) = -9 -4 -12 10.6727 16 KVEC( 1001) = -4 -2 -19 10.6735 16 KVEC( 1002) = -12 -1 -3 10.6757 16 KVEC( 1003) = -9 -8 -3 10.6757 16 KVEC( 1004) = -12 -2 -1 10.6815 16 KVEC( 1005) = -8 -7 -10 10.6865 16 KVEC( 1006) = -10 -6 -6 10.6967 16 KVEC( 1007) = -7 -3 -16 10.6998 16 KVEC( 1008) = -9 -5 -11 10.7028 16 KVEC( 1009) = -8 -5 -13 10.7041 16 KVEC( 1010) = -5 -3 -18 10.7047 16 KVEC( 1011) = -10 -7 0 10.7047 8 KVEC( 1012) = -7 -7 -12 10.7087 8 KVEC( 1013) = -11 -5 -3 10.7117 16 KVEC( 1014) = -10 -7 -1 10.7174 16 KVEC( 1015) = -12 -2 -2 10.7198 16 KVEC( 1016) = -8 -4 -14 10.7251 16 KVEC( 1017) = -12 0 -4 10.7291 8 KVEC( 1018) = -11 0 -9 10.7316 8 KVEC( 1019) = -11 -4 -6 10.7326 16 KVEC( 1020) = -2 -2 -20 10.7397 8 KVEC( 1021) = -9 -3 -13 10.7400 16 KVEC( 1022) = -10 -7 -2 10.7556 16 KVEC( 1023) = -9 0 -14 10.7609 8 KVEC( 1024) = -12 -1 -4 10.7648 16 KVEC( 1025) = -9 -8 -4 10.7648 16 KVEC( 1026) = -8 -8 -8 10.7662 8 KVEC( 1027) = -11 -1 -9 10.7674 16 KVEC( 1028) = -3 0 -20 10.7754 8 KVEC( 1029) = -6 0 -18 10.7763 8 KVEC( 1030) = -10 0 -12 10.7803 8 KVEC( 1031) = -8 -6 -12 10.7803 16 KVEC( 1032) = -12 -2 -3 10.7832 16 KVEC( 1033) = -10 -4 -10 10.7939 16 KVEC( 1034) = -9 -1 -14 10.7965 16 KVEC( 1035) = -7 0 -17 10.7969 8 KVEC( 1036) = -11 -5 -4 10.8005 16 KVEC( 1037) = -6 -6 -15 10.8070 8 KVEC( 1038) = -6 -5 -16 10.8071 16 KVEC( 1039) = -10 -3 -11 10.8101 16 KVEC( 1040) = -3 -1 -20 10.8110 16 KVEC( 1041) = -6 -1 -18 10.8119 16 KVEC( 1042) = -10 -1 -12 10.8159 16 KVEC( 1043) = -10 -7 -3 10.8188 16 KVEC( 1044) = -9 -6 -10 10.8295 16 KVEC( 1045) = -7 -1 -17 10.8324 16 KVEC( 1046) = -5 -5 -17 10.8324 8 KVEC( 1047) = -11 -3 -8 10.8374 16 KVEC( 1048) = -9 -7 -8 10.8374 16 KVEC( 1049) = -8 -3 -15 10.8425 16 KVEC( 1050) = -12 0 -5 10.8429 8 KVEC( 1051) = -12 -3 0 10.8474 8 KVEC( 1052) = -5 0 -19 10.8521 8 KVEC( 1053) = -4 -3 -19 10.8521 16 KVEC( 1054) = -12 -3 -1 10.8600 16 KVEC( 1055) = -10 -6 -7 10.8613 16 KVEC( 1056) = -12 -2 -4 10.8715 16 KVEC( 1057) = -11 -2 -9 10.8740 16 KVEC( 1058) = -10 -5 -9 10.8740 16 KVEC( 1059) = -7 -5 -15 10.8779 16 KVEC( 1060) = -12 -1 -5 10.8784 16 KVEC( 1061) = -9 -8 -5 10.8784 16 KVEC( 1062) = -5 -1 -19 10.8875 16 KVEC( 1063) = -11 -4 -7 10.8967 16 KVEC( 1064) = -12 -3 -2 10.8976 16 KVEC( 1065) = -9 -2 -14 10.9029 16 KVEC( 1066) = -7 -6 -14 10.9029 16 KVEC( 1067) = -6 -4 -17 10.9032 16 KVEC( 1068) = -10 -7 -4 10.9068 16 KVEC( 1069) = -8 0 -16 10.9133 8 KVEC( 1070) = -11 -5 -5 10.9136 16 KVEC( 1071) = -3 -2 -20 10.9172 16 KVEC( 1072) = -6 -2 -18 10.9181 16 KVEC( 1073) = -10 -2 -12 10.9220 16 KVEC( 1074) = -7 -2 -17 10.9384 16 KVEC( 1075) = -8 -1 -16 10.9485 16 KVEC( 1076) = -7 -4 -16 10.9485 16 KVEC( 1077) = -8 -7 -11 10.9514 16 KVEC( 1078) = -5 -4 -18 10.9533 16 KVEC( 1079) = -12 -3 -3 10.9601 16 KVEC( 1080) = -11 0 -10 10.9706 8 KVEC( 1081) = 0 0 -21 10.9718 2 KVEC( 1082) = -8 -8 -9 10.9796 8 KVEC( 1083) = -12 0 -6 10.9805 8 KVEC( 1084) = -12 -2 -5 10.9839 16 KVEC( 1085) = -9 -4 -13 10.9878 16 KVEC( 1086) = -11 -6 0 10.9883 8 KVEC( 1087) = -9 -5 -12 10.9922 16 KVEC( 1088) = -5 -2 -19 10.9930 16 KVEC( 1089) = -11 -6 -1 11.0007 16 KVEC( 1090) = -11 -1 -10 11.0056 16 KVEC( 1091) = -1 0 -21 11.0068 8 KVEC( 1092) = -12 -1 -6 11.0155 16 KVEC( 1093) = -9 -8 -6 11.0155 16 KVEC( 1094) = -10 -7 -5 11.0188 16 KVEC( 1095) = -4 0 -20 11.0224 8 KVEC( 1096) = -7 -7 -13 11.0227 8 KVEC( 1097) = -11 -6 -2 11.0379 16 KVEC( 1098) = -1 -1 -21 11.0416 8 KVEC( 1099) = -8 -5 -14 11.0430 16 KVEC( 1100) = -12 -3 -4 11.0469 16 KVEC( 1101) = -10 -6 -8 11.0482 16 KVEC( 1102) = -11 -3 -9 11.0494 16 KVEC( 1103) = -9 -7 -9 11.0494 16 KVEC( 1104) = -11 -5 -6 11.0504 16 KVEC( 1105) = -8 -2 -16 11.0534 16 KVEC( 1106) = -10 -4 -11 11.0563 16 KVEC( 1107) = -4 -1 -20 11.0572 16 KVEC( 1108) = -9 -3 -14 11.0778 16 KVEC( 1109) = -11 -4 -8 11.0830 16 KVEC( 1110) = -8 -4 -15 11.0880 16 KVEC( 1111) = -9 -6 -11 11.0910 16 KVEC( 1112) = -3 -3 -20 11.0919 8 KVEC( 1113) = -10 0 -13 11.0923 8 KVEC( 1114) = -8 -6 -13 11.0923 16 KVEC( 1115) = -6 -3 -18 11.0928 16 KVEC( 1116) = -12 -4 0 11.0928 8 KVEC( 1117) = -10 -3 -12 11.0967 16 KVEC( 1118) = -4 -4 -19 11.0974 8 KVEC( 1119) = -11 -6 -3 11.0995 16 KVEC( 1120) = -12 -4 -1 11.1051 16 KVEC( 1121) = -11 -2 -10 11.1099 16 KVEC( 1122) = -10 -5 -10 11.1099 16 KVEC( 1123) = -2 0 -21 11.1111 8 KVEC( 1124) = -7 -3 -17 11.1128 16 KVEC( 1125) = -12 -2 -6 11.1197 16 KVEC( 1126) = -9 0 -15 11.1226 8 KVEC( 1127) = -10 -1 -13 11.1269 16 KVEC( 1128) = -12 0 -7 11.1409 8 KVEC( 1129) = -12 -4 -2 11.1419 16 KVEC( 1130) = -2 -1 -21 11.1456 16 KVEC( 1131) = -10 -7 -6 11.1543 16 KVEC( 1132) = -9 -1 -15 11.1571 16 KVEC( 1133) = -12 -3 -5 11.1576 16 KVEC( 1134) = -4 -2 -20 11.1611 16 KVEC( 1135) = -9 -9 0 11.1619 4 KVEC( 1136) = -5 -3 -19 11.1665 16 KVEC( 1137) = -9 -9 -1 11.1741 8 KVEC( 1138) = -12 -1 -7 11.1754 16 KVEC( 1139) = -9 -8 -7 11.1754 16 KVEC( 1140) = -11 -6 -4 11.1853 16 KVEC( 1141) = -6 -6 -16 11.1916 8 KVEC( 1142) = -12 -4 -3 11.2030 16 KVEC( 1143) = -11 -5 -7 11.2098 16 KVEC( 1144) = -9 -9 -2 11.2107 8 KVEC( 1145) = -8 -8 -10 11.2133 8 KVEC( 1146) = -6 -5 -17 11.2161 16 KVEC( 1147) = -8 -3 -16 11.2260 16 KVEC( 1148) = -11 0 -11 11.2288 8 KVEC( 1149) = -10 -2 -13 11.2301 16 KVEC( 1150) = -7 0 -18 11.2306 8 KVEC( 1151) = -10 -8 0 11.2306 8 KVEC( 1152) = -8 -7 -12 11.2344 16 KVEC( 1153) = -6 0 -19 11.2351 8 KVEC( 1154) = -10 -8 -1 11.2428 16 KVEC( 1155) = -2 -2 -21 11.2487 8 KVEC( 1156) = -10 -6 -9 11.2563 16 KVEC( 1157) = -9 -2 -15 11.2600 16 KVEC( 1158) = -7 -6 -15 11.2600 16 KVEC( 1159) = -7 -5 -16 11.2602 16 KVEC( 1160) = -11 -1 -11 11.2630 16 KVEC( 1161) = -7 -1 -18 11.2648 16 KVEC( 1162) = -5 -5 -18 11.2648 8 KVEC( 1163) = -6 -1 -19 11.2693 16 KVEC( 1164) = -9 -9 -3 11.2714 8 KVEC( 1165) = -12 -2 -7 11.2782 16 KVEC( 1166) = -10 -8 -2 11.2791 16 KVEC( 1167) = -11 -3 -10 11.2816 16 KVEC( 1168) = -9 -7 -10 11.2816 16 KVEC( 1169) = -3 0 -21 11.2828 8 KVEC( 1170) = -12 -4 -4 11.2879 16 KVEC( 1171) = -11 -4 -9 11.2904 16 KVEC( 1172) = -12 -3 -6 11.2913 16 KVEC( 1173) = -11 -6 -5 11.2946 16 KVEC( 1174) = -9 -5 -13 11.2984 16 KVEC( 1175) = -10 -7 -7 11.3122 16 KVEC( 1176) = -3 -1 -21 11.3168 16 KVEC( 1177) = -9 -4 -14 11.3182 16 KVEC( 1178) = -8 0 -17 11.3185 8 KVEC( 1179) = -12 0 -8 11.3232 8 KVEC( 1180) = -5 0 -20 11.3320 8 KVEC( 1181) = -4 -3 -20 11.3320 16 KVEC( 1182) = -6 -4 -18 11.3329 16 KVEC( 1183) = -10 -4 -12 11.3366 16 KVEC( 1184) = -10 -8 -3 11.3395 16 KVEC( 1185) = -7 -7 -14 11.3521 8 KVEC( 1186) = -8 -1 -17 11.3524 16 KVEC( 1187) = -7 -4 -17 11.3524 16 KVEC( 1188) = -9 -9 -4 11.3559 8 KVEC( 1189) = -12 -1 -8 11.3571 16 KVEC( 1190) = -9 -8 -8 11.3571 16 KVEC( 1191) = -11 -2 -11 11.3650 16 KVEC( 1192) = -10 -5 -11 11.3650 16 KVEC( 1193) = -5 -1 -20 11.3659 16 KVEC( 1194) = -7 -2 -18 11.3667 16 KVEC( 1195) = -9 -6 -12 11.3705 16 KVEC( 1196) = -6 -2 -19 11.3712 16 KVEC( 1197) = -11 -5 -8 11.3909 16 KVEC( 1198) = -8 -5 -15 11.3958 16 KVEC( 1199) = -12 -4 -5 11.3962 16 KVEC( 1200) = -10 -3 -13 11.4000 16 KVEC( 1201) = -13 0 0 11.4005 4 KVEC( 1202) = -12 -5 0 11.4005 8 KVEC( 1203) = -5 -4 -19 11.4050 16 KVEC( 1204) = -13 0 -1 11.4125 8 KVEC( 1205) = -12 -5 -1 11.4125 16 KVEC( 1206) = -3 -2 -21 11.4183 16 KVEC( 1207) = -10 0 -14 11.4197 8 KVEC( 1208) = -8 -6 -14 11.4197 16 KVEC( 1209) = -10 -8 -4 11.4234 16 KVEC( 1210) = -11 -6 -6 11.4267 16 KVEC( 1211) = -9 -3 -15 11.4295 16 KVEC( 1212) = -13 -1 0 11.4342 8 KVEC( 1213) = -11 -7 0 11.4342 8 KVEC( 1214) = -13 -1 -1 11.4461 16 KVEC( 1215) = -11 -7 -1 11.4461 16 KVEC( 1216) = -12 -3 -7 11.4474 16 KVEC( 1217) = -13 0 -2 11.4483 8 KVEC( 1218) = -12 -5 -2 11.4483 16 KVEC( 1219) = -10 -1 -14 11.4533 16 KVEC( 1220) = -8 -2 -17 11.4536 16 KVEC( 1221) = -12 -2 -8 11.4583 16 KVEC( 1222) = -8 -4 -16 11.4632 16 KVEC( 1223) = -9 -9 -5 11.4635 8 KVEC( 1224) = -8 -8 -11 11.4660 8 KVEC( 1225) = -5 -2 -20 11.4669 16 KVEC( 1226) = -13 -1 -2 11.4818 16 KVEC( 1227) = -11 -7 -2 11.4818 16 KVEC( 1228) = -10 -6 -10 11.4843 16 KVEC( 1229) = -10 -7 -8 11.4918 16 KVEC( 1230) = 0 0 -22 11.4942 2 KVEC( 1231) = -9 0 -16 11.4967 8 KVEC( 1232) = -11 0 -12 11.5050 8 KVEC( 1233) = -13 0 -3 11.5078 8 KVEC( 1234) = -12 -5 -3 11.5078 16 KVEC( 1235) = -11 -4 -10 11.5178 16 KVEC( 1236) = -4 0 -21 11.5189 8 KVEC( 1237) = -12 0 -9 11.5263 8 KVEC( 1238) = -12 -4 -6 11.5272 16 KVEC( 1239) = -1 0 -22 11.5276 8 KVEC( 1240) = -9 -1 -16 11.5301 16 KVEC( 1241) = -10 -8 -5 11.5304 16 KVEC( 1242) = -11 -3 -11 11.5329 16 KVEC( 1243) = -9 -7 -11 11.5329 16 KVEC( 1244) = -8 -7 -13 11.5341 16 KVEC( 1245) = -7 -3 -18 11.5346 16 KVEC( 1246) = -13 -2 0 11.5346 8 KVEC( 1247) = -11 -1 -12 11.5383 16 KVEC( 1248) = -6 -3 -19 11.5391 16 KVEC( 1249) = -13 -1 -3 11.5411 16 KVEC( 1250) = -11 -7 -3 11.5411 16 KVEC( 1251) = -13 -2 -1 11.5465 16 KVEC( 1252) = -4 -1 -21 11.5522 16 KVEC( 1253) = -10 -2 -14 11.5536 16 KVEC( 1254) = -12 -1 -9 11.5596 16 KVEC( 1255) = -9 -8 -9 11.5596 16 KVEC( 1256) = -1 -1 -22 11.5610 8 KVEC( 1257) = -4 -4 -20 11.5671 8 KVEC( 1258) = -11 -6 -7 11.5810 16 KVEC( 1259) = -13 -2 -2 11.5819 16 KVEC( 1260) = -3 -3 -21 11.5855 8 KVEC( 1261) = -6 -6 -17 11.5871 8 KVEC( 1262) = -13 0 -4 11.5905 8 KVEC( 1263) = -12 -5 -4 11.5905 16 KVEC( 1264) = -11 -5 -9 11.5928 16 KVEC( 1265) = -9 -9 -6 11.5938 8 KVEC( 1266) = -9 -5 -14 11.6199 16 KVEC( 1267) = -8 -3 -17 11.6202 16 KVEC( 1268) = -13 -1 -4 11.6236 16 KVEC( 1269) = -11 -7 -4 11.6236 16 KVEC( 1270) = -12 -3 -8 11.6248 16 KVEC( 1271) = -2 0 -22 11.6273 8 KVEC( 1272) = -9 -2 -16 11.6297 16 KVEC( 1273) = -7 -6 -16 11.6297 16 KVEC( 1274) = -5 -3 -20 11.6334 16 KVEC( 1275) = -10 -4 -13 11.6337 16 KVEC( 1276) = -6 -5 -18 11.6342 16 KVEC( 1277) = -11 -2 -12 11.6379 16 KVEC( 1278) = -10 -5 -12 11.6379 16 KVEC( 1279) = -13 -2 -3 11.6407 16 KVEC( 1280) = -4 -2 -21 11.6517 16 KVEC( 1281) = -7 -5 -17 11.6533 16 KVEC( 1282) = -12 -2 -9 11.6590 16 KVEC( 1283) = -10 -8 -6 11.6599 16 KVEC( 1284) = -2 -1 -22 11.6603 16 KVEC( 1285) = -9 -4 -15 11.6627 16 KVEC( 1286) = -9 -6 -13 11.6667 16 KVEC( 1287) = -7 0 -19 11.6716 8 KVEC( 1288) = -12 -4 -7 11.6801 16 KVEC( 1289) = -10 -7 -9 11.6919 16 KVEC( 1290) = -7 -7 -15 11.6956 8 KVEC( 1291) = -13 0 -5 11.6960 8 KVEC( 1292) = -12 -5 -5 11.6960 16 KVEC( 1293) = -6 0 -20 11.6993 8 KVEC( 1294) = -13 -3 0 11.7001 8 KVEC( 1295) = -7 -1 -19 11.7045 16 KVEC( 1296) = -5 -5 -19 11.7045 8 KVEC( 1297) = -13 -3 -1 11.7118 16 KVEC( 1298) = -10 -3 -14 11.7188 16 KVEC( 1299) = -13 -2 -4 11.7224 16 KVEC( 1300) = -13 -1 -5 11.7288 16 KVEC( 1301) = -11 -7 -5 11.7288 16 KVEC( 1302) = -10 -6 -11 11.7312 16 KVEC( 1303) = -6 -1 -20 11.7322 16 KVEC( 1304) = -8 0 -18 11.7330 8 KVEC( 1305) = -8 -8 -12 11.7366 8 KVEC( 1306) = -9 -9 -7 11.7458 8 KVEC( 1307) = -13 -3 -2 11.7467 16 KVEC( 1308) = -12 0 -10 11.7491 8 KVEC( 1309) = -11 -6 -8 11.7564 16 KVEC( 1310) = -2 -2 -22 11.7588 8 KVEC( 1311) = -10 0 -15 11.7612 8 KVEC( 1312) = -8 -6 -15 11.7612 16 KVEC( 1313) = -8 -5 -16 11.7613 16 KVEC( 1314) = -11 -4 -11 11.7640 16 KVEC( 1315) = -8 -1 -18 11.7657 16 KVEC( 1316) = -7 -4 -18 11.7657 16 KVEC( 1317) = -12 -6 0 11.7657 8 KVEC( 1318) = -6 -4 -19 11.7700 16 KVEC( 1319) = -12 -6 -1 11.7773 16 KVEC( 1320) = -12 -1 -10 11.7818 16 KVEC( 1321) = -9 -8 -10 11.7818 16 KVEC( 1322) = -3 0 -22 11.7915 8 KVEC( 1323) = -10 -1 -15 11.7938 16 KVEC( 1324) = -9 -3 -16 11.7939 16 KVEC( 1325) = -11 0 -13 11.7978 8 KVEC( 1326) = -10 -9 0 11.7983 8 KVEC( 1327) = -11 -3 -12 11.8019 16 KVEC( 1328) = -9 -7 -12 11.8019 16 KVEC( 1329) = -7 -2 -19 11.8027 16 KVEC( 1330) = -13 -3 -3 11.8047 16 KVEC( 1331) = -10 -9 -1 11.8099 16 KVEC( 1332) = -10 -8 -7 11.8111 16 KVEC( 1333) = -12 -6 -2 11.8120 16 KVEC( 1334) = -11 -5 -10 11.8144 16 KVEC( 1335) = -5 0 -21 11.8155 8 KVEC( 1336) = -4 -3 -21 11.8155 16 KVEC( 1337) = -12 -3 -9 11.8227 16 KVEC( 1338) = -13 0 -6 11.8237 8 KVEC( 1339) = -12 -5 -6 11.8237 16 KVEC( 1340) = -3 -1 -22 11.8240 16 KVEC( 1341) = -13 -2 -5 11.8268 16 KVEC( 1342) = -6 -2 -20 11.8301 16 KVEC( 1343) = -11 -1 -13 11.8304 16 KVEC( 1344) = -10 -9 -2 11.8445 16 KVEC( 1345) = -5 -1 -21 11.8480 16 KVEC( 1346) = -8 -7 -14 11.8493 16 KVEC( 1347) = -8 -4 -17 11.8496 16 KVEC( 1348) = -12 -4 -8 11.8541 16 KVEC( 1349) = -13 -1 -6 11.8561 16 KVEC( 1350) = -11 -7 -6 11.8561 16 KVEC( 1351) = -5 -4 -20 11.8625 16 KVEC( 1352) = -8 -2 -18 11.8633 16 KVEC( 1353) = -12 -6 -3 11.8696 16 KVEC( 1354) = -12 -2 -10 11.8793 16 KVEC( 1355) = -9 0 -17 11.8820 8 KVEC( 1356) = -13 -3 -4 11.8853 16 KVEC( 1357) = -10 -2 -15 11.8912 16 KVEC( 1358) = -10 -9 -3 11.9020 16 KVEC( 1359) = -10 -7 -10 11.9117 16 KVEC( 1360) = -9 -1 -17 11.9143 16 KVEC( 1361) = -9 -9 -8 11.9188 8 KVEC( 1362) = -3 -2 -22 11.9212 16 KVEC( 1363) = -11 -2 -13 11.9275 16 KVEC( 1364) = -10 -5 -13 11.9275 16 KVEC( 1365) = -13 -4 0 11.9280 8 KVEC( 1366) = -11 -8 0 11.9280 8 KVEC( 1367) = -13 -4 -1 11.9394 16 KVEC( 1368) = -11 -8 -1 11.9394 16 KVEC( 1369) = -5 -2 -21 11.9450 16 KVEC( 1370) = -10 -4 -14 11.9463 16 KVEC( 1371) = -12 -6 -4 11.9499 16 KVEC( 1372) = -11 -6 -9 11.9521 16 KVEC( 1373) = -13 -2 -6 11.9530 16 KVEC( 1374) = -9 -5 -15 11.9557 16 KVEC( 1375) = -7 -3 -19 11.9644 16 KVEC( 1376) = -13 0 -7 11.9728 8 KVEC( 1377) = -12 -5 -7 11.9728 16 KVEC( 1378) = -13 -4 -2 11.9737 16 KVEC( 1379) = -11 -8 -2 11.9737 16 KVEC( 1380) = -9 -6 -14 11.9784 16 KVEC( 1381) = -10 -9 -4 11.9820 16 KVEC( 1382) = -10 -8 -8 11.9832 16 KVEC( 1383) = -13 -3 -5 11.9882 16 KVEC( 1384) = -12 0 -11 11.9906 8 KVEC( 1385) = -6 -3 -20 11.9915 16 KVEC( 1386) = -6 -6 -18 11.9923 8 KVEC( 1387) = -10 -6 -12 11.9958 16 SIZE INCLUDING STAR MEMBERS = 18021 time in recpr: 4.000000000000000E-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 0.406599286181796 SUM RULE OF TETRAHEDRON INTEGRATION CHECKED call eweigh... k-pnt spin band energy old/new occ. 1 1 30 0.412215 0.000034/ 0.000017 1 1 30 0.412215 0.000000/ 0.000017 2 1 30 0.412817 0.000056/ 0.000028 2 1 30 0.412817 0.000000/ 0.000028 3 1 30 0.414580 0.000063/ 0.000032 3 1 30 0.414580 0.000000/ 0.000032 239 1 33 0.424317 -0.000024/-0.000012 239 1 33 0.424317 0.000000/-0.000012 240 1 33 0.424200 -0.000059/-0.000029 240 1 33 0.424200 0.000000/-0.000029 266 1 33 0.416565 -0.000040/-0.000025 266 1 33 0.416565 -0.000010/-0.000025 267 1 33 0.414448 -0.000106/-0.000081 267 1 33 0.414448 -0.000057/-0.000081 268 1 33 0.412319 -0.000061/-0.000061 268 1 33 0.412319 -0.000062/-0.000061 269 1 33 0.410734 0.000213/ 0.000128 269 1 33 0.410734 0.000043/ 0.000128 270 1 33 0.409906 0.000457/ 0.000299 270 1 33 0.409906 0.000140/ 0.000299 289 1 33 0.408801 0.000206/ 0.000154 289 1 33 0.408801 0.000101/ 0.000154 290 1 33 0.407709 0.000706/ 0.000596 290 1 33 0.407709 0.000486/ 0.000596 291 1 33 0.405311 0.001527/ 0.001386 291 1 33 0.405311 0.001245/ 0.001386 292 1 33 0.402920 0.002114/ 0.001973 292 1 33 0.402920 0.001833/ 0.001973 293 1 33 0.401191 0.002292/ 0.002180 293 1 33 0.401191 0.002068/ 0.002180 294 1 33 0.400316 0.002319/ 0.002229 294 1 33 0.400316 0.002139/ 0.002229 307 1 33 0.402073 0.001151/ 0.001148 307 1 33 0.402073 0.001145/ 0.001148 308 1 33 0.401379 0.002331/ 0.002334 308 1 33 0.401379 0.002337/ 0.002334 309 1 33 0.399955 0.002294/ 0.002320 309 1 33 0.399955 0.002346/ 0.002320 310 1 33 0.398689 0.002245/ 0.002258 310 1 33 0.398689 0.002272/ 0.002258 number of occupied bands: 34 highest energy: 0.434070957516440 Bandranges (emin - emax) and occupancy: band 1 -3.4699835610 -3.4649667231 0.200000D+01 band 2 -3.4699835610 -3.4649667231 0.200000D+01 band 3 -3.4647709443 -3.4599552219 0.200000D+01 band 4 -3.4647709443 -3.4599552219 0.200000D+01 band 5 -3.4585289643 -3.4575500314 0.200000D+01 band 6 -3.4575658422 -3.4566386828 0.200000D+01 band 7 -2.9969543698 -2.9966955717 0.200000D+01 band 8 -2.9967292061 -2.9965825620 0.200000D+01 band 9 -2.2003606487 -2.1999937508 0.200000D+01 band 10 -2.2002616586 -2.1999937508 0.200000D+01 band 11 -2.1999088093 -2.1997975506 0.200000D+01 band 12 -2.1999071622 -2.1996798485 0.200000D+01 band 13 -2.1986724354 -2.1984473985 0.200000D+01 band 14 -2.1986724354 -2.1984351298 0.200000D+01 band 15 -2.1984796647 -2.1983434645 0.200000D+01 band 16 -2.1984290396 -2.1983434645 0.200000D+01 band 17 -2.1973984307 -2.1972164556 0.200000D+01 band 18 -2.1973505939 -2.1972164556 0.200000D+01 band 19 -0.4955350716 -0.3667437965 0.200000D+01 band 20 -0.4271579962 -0.3667437965 0.200000D+01 band 21 0.0011882566 0.0815526106 0.200000D+01 band 22 0.0168347189 0.1380209765 0.200000D+01 band 23 0.1001070153 0.1828720236 0.200000D+01 band 24 0.1270683652 0.1859493757 0.200000D+01 band 25 0.1627950467 0.2455293209 0.200000D+01 band 26 0.1986105649 0.2711330391 0.200000D+01 band 27 0.2494574005 0.3249479325 0.200000D+01 band 28 0.2700678123 0.3371694800 0.200000D+01 band 29 0.2757906958 0.3657108997 0.200000D+01 band 30 0.2757906958 0.4145802389 0.199668D+01 band 31 0.3588216714 0.4224951934 0.185513D+01 band 32 0.3588216714 0.4255259845 0.170235D+01 band 33 0.3964260829 0.4958737359 0.275363D+00 band 34 0.3974187920 0.5051111716 0.170474D+00 band 35 0.4584126608 0.5992773289 0.000000D+00 band 36 0.4620328559 0.5992930587 0.000000D+00 band 37 0.6129042567 0.7895116189 0.000000D+00 band 38 0.6251986597 0.8210186887 0.000000D+00 band 39 0.7050244912 0.8777324026 0.000000D+00 band 40 0.7050244912 0.9123549587 0.000000D+00 band 41 0.8267039203 1.0690586004 0.000000D+00 band 42 0.8285257952 1.0690586004 0.000000D+00 band 43 0.9055732953 1.1938417184 0.000000D+00 band 44 0.9055732953 1.1938417184 0.000000D+00 band 45 0.9770537740 1.3147171270 0.000000D+00 band 46 1.0067209886 1.3147171270 0.000000D+00 band 47 1.0904065310 1.4145247635 0.000000D+00 band 48 1.0963642454 1.4145247635 0.000000D+00 band 49 1.1372603739 1.5014903145 0.000000D+00 band 50 1.2091424775 1.5056837727 0.000000D+00 band 51 1.3114937179 1.6016324062 0.000000D+00 band 52 1.3675197275 1.6095527673 0.000000D+00 band 53 1.4011479602 1.6457779563 0.000000D+00 band 54 1.4019718080 1.6764875310 0.000000D+00 band 55 1.5043173211 1.7585953941 0.000000D+00 band 56 1.5062914806 1.7585953941 0.000000D+00 band 57 1.5635279550 1.8063523867 0.000000D+00 band 58 1.5709493791 1.8335698507 0.000000D+00 band 59 1.6546484842 1.9377443077 0.000000D+00 band 60 1.6782655390 1.9377443077 0.000000D+00 band 61 1.7398569415 1.9966103738 0.000000D+00 band 62 1.7796952847 1.9989941944 0.000000D+00 band 63 1.8200796144 1.9991863597 0.000000D+00 band 64 1.8495000388 1.9996613716 0.000000D+00 band 65 1.9390771021 1.9995575260 0.000000D+00 band 66 1.9842662000 1.9946178878 0.000000D+00 eseper below EF 0.500000000000000 eseper minimum gap 5.000000000000000E-002 Energy to separate semicore and valence states: -4.881174343663748E-002 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.40660 wmist 63.9999999998286 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 = 0.75000 0.25000 0.50000 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: 0.750 0.250 0.500 0.00000 -1.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 EQUIV ATOM 2 POSITION: 0.250 0.750 0.500 -1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 ATOMIC PARAMETERS FOR Fe ENERGY PARAMETERS ARE 0.30 0.30 0.32 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 -0.460848E+00 0.157096E+00 0.126860E+00 0.330362E+00 0.230636E-01 3 3 3 0 -0.460848E+00 0.157096E+00 0.126860E+00 0.330362E+00 0.230636E-01 3 3 3 1 0.556143E+00 0.788687E-01 -0.935676E-01 -0.322867E+00 0.152017E-01 2 2 2 1 0.556143E+00 0.788687E-01 -0.935676E-01 -0.322867E+00 0.152017E-01 2 2 2 2 0.163749E+00 -0.133424E+00 -0.633787E+00 -0.535205E+00 0.864958E+00 0 0 0 2 0.163749E+00 -0.133424E+00 -0.633787E+00 -0.535205E+00 0.864958E+00 0 0 0 3 0.737293E+00 0.722457E+00 -0.605339E-01 -0.292838E+00 0.469756E-02 0 0 0 3 0.737293E+00 0.722457E+00 -0.605339E-01 -0.292838E+00 0.469756E-02 0 0 0 4 0.847055E+00 0.124375E+01 -0.410835E-01 -0.263582E+00 0.172070E-02 0 0 0 4 0.847055E+00 0.124375E+01 -0.410835E-01 -0.263582E+00 0.172070E-02 0 0 0 5 0.935671E+00 0.179868E+01 -0.312281E-01 -0.244034E+00 0.849108E-03 0 0 0 5 0.935671E+00 0.179868E+01 -0.312281E-01 -0.244034E+00 0.849108E-03 0 0 0 6 0.101371E+01 0.239473E+01 -0.250174E-01 -0.228933E+00 0.479633E-03 0 0 0 6 0.101371E+01 0.239473E+01 -0.250174E-01 -0.228933E+00 0.479633E-03 0 0 0 7 0.108480E+01 0.303197E+01 -0.207114E-01 -0.216585E+00 0.294628E-03 0 0 0 7 0.108480E+01 0.303197E+01 -0.207114E-01 -0.216585E+00 0.294628E-03 0 0 0 8 0.115076E+01 0.370905E+01 -0.175503E-01 -0.206161E+00 0.192042E-03 0 0 0 8 0.115076E+01 0.370905E+01 -0.175503E-01 -0.206161E+00 0.192042E-03 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.87559 3.18079 0.00000 1 -0.420323E-01 0.699468E-01 0 1 0 LO COEFFICIENT: l,A,B,C 1 0.80660 4.79421 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07500 0.00000 0.99232 LO COEFFICIENT: l,A,B,C 2 0.97232 0.25122 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: 13.245978 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3815 6.4334 6.3940 0.0293 2.1265 4.3068 0.0000 1.3918 1.3328 1.1995 2.4698 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: 0.0818 -0.4525 6.0583 -3.4272 0.0592 -0.4502 0.0058 -0.6787 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: 0.2997 0.0872 0.3751 0.2017 6.3348 0.3012 0.0235 0.2254 EFG INSIDE SPHERE 1: 0.627687 UP TO R = 2.4100000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 MULTIPLICITY = 2 NOT EQUIV ATOM As 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 0.264 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 0.737 -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 As ENERGY PARAMETERS ARE -0.82 0.30 -2.21 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 -0.484917E+00 0.186438E+00 0.160184E+00 0.388719E+00 0.274444E-01 3 3 3 0 -0.484917E+00 0.186438E+00 0.160184E+00 0.388719E+00 0.274444E-01 3 3 3 1 0.499794E+00 -0.254775E+00 -0.142897E+00 -0.364084E+00 0.214635E-01 2 2 2 1 0.499794E+00 -0.254775E+00 -0.142897E+00 -0.364084E+00 0.214635E-01 2 2 2 2 0.588606E-01 -0.100589E+00 -0.123259E+01 -0.160467E+01 0.187290E+01 0 0 0 2 0.588606E-01 -0.100589E+00 -0.123259E+01 -0.160467E+01 0.187290E+01 0 0 0 3 0.850695E+00 0.849188E+00 -0.627069E-01 -0.319284E+00 0.367828E-02 0 0 0 3 0.850695E+00 0.849188E+00 -0.627069E-01 -0.319284E+00 0.367828E-02 0 0 0 4 0.994961E+00 0.157765E+01 -0.406704E-01 -0.283952E+00 0.120959E-02 0 0 0 4 0.994961E+00 0.157765E+01 -0.406704E-01 -0.283952E+00 0.120959E-02 0 0 0 5 0.110640E+01 0.233944E+01 -0.303768E-01 -0.261583E+00 0.572417E-03 0 0 0 5 0.110640E+01 0.233944E+01 -0.303768E-01 -0.261583E+00 0.572417E-03 0 0 0 6 0.120277E+01 0.315186E+01 -0.241056E-01 -0.244701E+00 0.315979E-03 0 0 0 6 0.120277E+01 0.315186E+01 -0.241056E-01 -0.244701E+00 0.315979E-03 0 0 0 7 0.128971E+01 0.401707E+01 -0.198401E-01 -0.231084E+00 0.191320E-03 0 0 0 7 0.128971E+01 0.401707E+01 -0.198401E-01 -0.231084E+00 0.191320E-03 0 0 0 8 0.136989E+01 0.493420E+01 -0.167467E-01 -0.219690E+00 0.123500E-03 0 0 0 8 0.136989E+01 0.493420E+01 -0.167467E-01 -0.219690E+00 0.123500E-03 0 0 0 0 -0.279598E+00 0.600446E+00 0 3 0 LO COEFFICIENT: l,A,B,C 0 0.89389 2.70603 0.00000 LO COEFFICIENT: l,A,B,C 0 1.27241 0.00000 -2.20678 LO COEFFICIENT: l,A,B,C 1 0.88997 3.11272 0.00000 2 -0.708035E+00 -0.361432E+00 0 1 0 LO COEFFICIENT: l,A,B,C 2 0.99787 0.04765 0.00000 LO COEFFICIENT: l,A,B,C 2 0.98295 0.00000 0.08171 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: 12.812932 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2019 1.575510.0215 0.0115 0.5464 1.0290 0.0000 2.0058 2.0064 2.0043 4.0049 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: 1.1364 -0.4111 0.0069 -0.6034 9.9622 -2.1989 0.0002 -2.5655 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: 0.0656 0.1474 1.5686 0.1645 0.0593 0.2809 0.0113 0.3204 EFG INSIDE SPHERE 2: -4.967062 UP TO R = 2.1400000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 MULTIPLICITY = 2 NOT EQUIV ATOM Li 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 0.846 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 0.154 -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 Li ENERGY PARAMETERS ARE 0.30 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 -0.466707E+00 0.301424E-01 0.131421E+00 0.334342E+00 0.322964E-01 1 1 1 0 -0.466707E+00 0.301424E-01 0.131421E+00 0.334342E+00 0.322964E-01 1 1 1 1 0.476958E+00 0.465742E-01 -0.149991E+00 -0.350109E+00 0.462450E-01 0 0 0 1 0.476958E+00 0.465742E-01 -0.149991E+00 -0.350109E+00 0.462450E-01 0 0 0 2 0.633787E+00 0.409143E+00 -0.760124E-01 -0.301521E+00 0.880830E-02 0 0 0 2 0.633787E+00 0.409143E+00 -0.760124E-01 -0.301521E+00 0.880830E-02 0 0 0 3 0.737329E+00 0.804333E+00 -0.514913E-01 -0.273167E+00 0.331053E-02 0 0 0 3 0.737329E+00 0.804333E+00 -0.514913E-01 -0.273167E+00 0.331053E-02 0 0 0 4 0.823792E+00 0.124764E+01 -0.384004E-01 -0.252376E+00 0.157414E-02 0 0 0 4 0.823792E+00 0.124764E+01 -0.384004E-01 -0.252376E+00 0.157414E-02 0 0 0 5 0.900518E+00 0.173746E+01 -0.302000E-01 -0.235934E+00 0.853348E-03 0 0 0 5 0.900518E+00 0.173746E+01 -0.302000E-01 -0.235934E+00 0.853348E-03 0 0 0 6 0.970509E+00 0.227074E+01 -0.246040E-01 -0.222415E+00 0.504918E-03 0 0 0 6 0.970509E+00 0.227074E+01 -0.246040E-01 -0.222415E+00 0.504918E-03 0 0 0 7 0.103540E+01 0.284465E+01 -0.205663E-01 -0.211015E+00 0.318501E-03 0 0 0 7 0.103540E+01 0.284465E+01 -0.205663E-01 -0.211015E+00 0.318501E-03 0 0 0 8 0.109622E+01 0.345670E+01 -0.175333E-01 -0.201220E+00 0.211085E-03 0 0 0 8 0.109622E+01 0.345670E+01 -0.175333E-01 -0.201220E+00 0.211085E-03 0 0 0 0 0.222099E-01 -0.407838E-01 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.84296 2.99355 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04746 0.00000 0.99722 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: 2.607693 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1893 0.3312 0.0692 0.0143 0.1372 0.1940 0.0000 0.0197 0.0205 0.0071 0.0220 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: 2.0194 -2.9702 0.0296 -0.4256 0.0085 -0.4415 0.0020 -0.5265 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: 0.1699 0.1394 0.3016 0.1890 0.0608 0.2139 0.0123 0.2235 EFG INSIDE SPHERE 3: -0.130137 UP TO R = 2.5000000 atpar (cpu,wall): 0.0 0.0 readvec (cpu,wall): 0.2 0.3 readvec, read only (cpu,wall): 0.1 0.3 blocked loop (cpu): 5.0 5.1 reduced (cpu): 0.3 0.3 ilm-tot loop (cpu): 14.3 14.7 ilm-1 loop (cpu): 5.2 ilm-2 loop (cpu): 4.5 ilm-3 loop (cpu): 4.0 write-clm (cpu,wall): 0.0 0.0 write-scf (cpu,wall): 0.0 0.0 write-efg (cpu,wakk): 0.0 0.0 write (cpu,wall): 0.0 0.0 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000000 SUM OF EIGENVALUES: -93.378435 max k indices: 4 4 7 n,iff1,iff2,iff3 539 24 24 36 FORCE-CALCULATION: F 1387 FOURIER COEFFICIENTS CALCULATED LARGEST COMPONENTS: 5 5 8 =====>>> CPU TIME SUMMARY TOTAL : 30.9 ... 100. PERCENT PART FERMI : 0.1 ... 0. PERCENT PART CLM : 20.1 ... 65. PERCENT PART FOURIR : 10.7 ... 35. PERCENT =====>>> WALL TIME SUMMARY TOTAL : 31.5 ... 100. PERCENT PART FERMI : 0.1 ... 0. PERCENT PART CLM : 20.7 ... 66. PERCENT PART FOURIR : 10.7 ... 34. PERCENT