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 = PuO2 LATTICE = F LATTICE CONSTANTS ARE = 10.2007460 10.2007460 10.2007460 NUMBER OF ATOMS IN UNITCELL = 2 MODE OF CALCULATION IS = RELA TYPE OF COORDINATES IN DSPLIT= generate new recprlist KXMAX,KYMAX,KZMAX 12 12 12 242 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 242 KVEC( 1) = 0 0 0 0.0000 1 KVEC( 2) = -1 -1 -1 1.0669 8 KVEC( 3) = 0 0 -2 1.2319 6 KVEC( 4) = 0 -2 -2 1.7422 12 KVEC( 5) = -1 -1 -3 2.0429 24 KVEC( 6) = -2 -2 -2 2.1337 8 KVEC( 7) = 0 0 -4 2.4638 6 KVEC( 8) = -1 -3 -3 2.6849 24 KVEC( 9) = 0 -2 -4 2.7546 24 KVEC( 10) = -2 -2 -4 3.0175 24 KVEC( 11) = -3 -3 -3 3.2006 8 KVEC( 12) = -1 -1 -5 3.2006 24 KVEC( 13) = 0 -4 -4 3.4844 12 KVEC( 14) = -1 -3 -5 3.6440 48 KVEC( 15) = -2 -4 -4 3.6957 24 KVEC( 16) = 0 0 -6 3.6957 6 KVEC( 17) = 0 -2 -6 3.8956 24 KVEC( 18) = -3 -3 -5 4.0391 24 KVEC( 19) = -2 -2 -6 4.0858 24 KVEC( 20) = -4 -4 -4 4.2675 8 KVEC( 21) = -1 -5 -5 4.3988 24 KVEC( 22) = -1 -1 -7 4.3988 24 KVEC( 23) = 0 -4 -6 4.4417 24 KVEC( 24) = -2 -4 -6 4.6094 48 KVEC( 25) = -3 -5 -5 4.7312 24 KVEC( 26) = -1 -3 -7 4.7312 48 KVEC( 27) = 0 0 -8 4.9276 6 KVEC( 28) = -3 -3 -7 5.0418 24 KVEC( 29) = -4 -4 -6 5.0793 24 KVEC( 30) = 0 -2 -8 5.0793 24 KVEC( 31) = 0 -6 -6 5.2265 12 KVEC( 32) = -2 -2 -8 5.2265 24 KVEC( 33) = -1 -5 -7 5.3343 48 KVEC( 34) = -5 -5 -5 5.3343 8 KVEC( 35) = -2 -6 -6 5.3698 24 KVEC( 36) = 0 -4 -8 5.5093 24 KVEC( 37) = -3 -5 -7 5.6116 48 KVEC( 38) = -1 -1 -9 5.6116 24 KVEC( 39) = -2 -4 -8 5.6453 48 KVEC( 40) = -4 -6 -6 5.7782 24 KVEC( 41) = -1 -3 -9 5.8758 48 KVEC( 42) = -4 -4 -8 6.0351 24 KVEC( 43) = -1 -7 -7 6.1287 24 KVEC( 44) = -5 -5 -7 6.1287 24 KVEC( 45) = -3 -3 -9 6.1287 24 KVEC( 46) = 0 -6 -8 6.1595 24 KVEC( 47) = 0 0 -10 6.1595 6 KVEC( 48) = -2 -6 -8 6.2815 48 KVEC( 49) = 0 -2 -10 6.2815 24 KVEC( 50) = -3 -7 -7 6.3715 24 KVEC( 51) = -1 -5 -9 6.3715 48 KVEC( 52) = -6 -6 -6 6.4012 8 KVEC( 53) = -2 -2 -10 6.4012 24 KVEC( 54) = -3 -5 -9 6.6054 48 KVEC( 55) = -4 -6 -8 6.6340 48 KVEC( 56) = 0 -4 -10 6.6340 24 KVEC( 57) = -2 -4 -10 6.7474 48 KVEC( 58) = -5 -7 -7 6.8313 24 KVEC( 59) = -1 -1 -11 6.8313 24 KVEC( 60) = 0 -8 -8 6.9687 12 KVEC( 61) = -1 -7 -9 7.0499 48 KVEC( 62) = -5 -5 -9 7.0499 24 KVEC( 63) = -1 -3 -11 7.0499 48 KVEC( 64) = -2 -8 -8 7.0768 24 KVEC( 65) = -4 -4 -10 7.0768 24 KVEC( 66) = 0 -6 -10 7.1832 24 KVEC( 67) = -6 -6 -8 7.1832 24 KVEC( 68) = -3 -7 -9 7.2620 48 KVEC( 69) = -3 -3 -11 7.2620 24 KVEC( 70) = -2 -6 -10 7.2881 48 KVEC( 71) = -4 -8 -8 7.3914 24 KVEC( 72) = 0 0 -12 7.3914 6 KVEC( 73) = -1 -5 -11 7.4680 48 KVEC( 74) = -7 -7 -7 7.4680 8 KVEC( 75) = 0 -2 -12 7.4934 24 KVEC( 76) = -4 -6 -10 7.5940 48 KVEC( 77) = -2 -2 -12 7.5940 24 KVEC( 78) = -5 -7 -9 7.6686 48 KVEC( 79) = -3 -5 -11 7.6686 48 KVEC( 80) = 0 -4 -12 7.7913 24 KVEC( 81) = -1 -9 -9 7.8640 24 KVEC( 82) = 0 -8 -10 7.8881 24 KVEC( 83) = -6 -8 -8 7.8881 24 KVEC( 84) = -2 -4 -12 7.8881 48 KVEC( 85) = -2 -8 -10 7.9837 48 KVEC( 86) = -3 -9 -9 8.0546 24 KVEC( 87) = -1 -7 -11 8.0546 48 KVEC( 88) = -5 -5 -11 8.0546 24 KVEC( 89) = -1 -1 -13 8.0546 24 KVEC( 90) = -6 -6 -10 8.0782 24 KVEC( 91) = -4 -4 -12 8.1715 24 KVEC( 92) = -3 -7 -11 8.2409 48 KVEC( 93) = -7 -7 -9 8.2409 24 KVEC( 94) = -1 -3 -13 8.2409 48 KVEC( 95) = -4 -8 -10 8.2639 48 KVEC( 96) = 0 -6 -12 8.2639 24 KVEC( 97) = -2 -6 -12 8.3552 48 KVEC( 98) = -5 -9 -9 8.4230 24 KVEC( 99) = -3 -3 -13 8.4230 24 KVEC( 100) = -8 -8 -8 8.5349 8 KVEC( 101) = -5 -7 -11 8.6013 48 KVEC( 102) = -1 -5 -13 8.6013 48 KVEC( 103) = -4 -6 -12 8.6233 48 KVEC( 104) = 0 0 -14 8.6233 6 KVEC( 105) = 0 -10 -10 8.7109 12 KVEC( 106) = -6 -8 -10 8.7109 48 KVEC( 107) = 0 -2 -14 8.7109 24 KVEC( 108) = -1 -9 -11 8.7760 48 KVEC( 109) = -3 -5 -13 8.7760 48 KVEC( 110) = -2 -10 -10 8.7976 24 KVEC( 111) = -2 -2 -14 8.7976 24 KVEC( 112) = 0 -8 -12 8.8834 24 KVEC( 113) = -3 -9 -11 8.9472 48 KVEC( 114) = -7 -9 -9 8.9472 24 KVEC( 115) = -2 -8 -12 8.9684 48 KVEC( 116) = 0 -4 -14 8.9684 24 KVEC( 117) = -4 -10 -10 9.0526 24 KVEC( 118) = -6 -6 -12 9.0526 24 KVEC( 119) = -2 -4 -14 9.0526 48 KVEC( 120) = -1 -7 -13 9.1153 48 KVEC( 121) = -7 -7 -11 9.1153 24 KVEC( 122) = -5 -5 -13 9.1153 24 KVEC( 123) = -4 -8 -12 9.2187 48 KVEC( 124) = -5 -9 -11 9.2803 48 KVEC( 125) = -3 -7 -13 9.2803 48 KVEC( 126) = -1 -1 -15 9.2803 24 KVEC( 127) = -8 -8 -10 9.3007 24 KVEC( 128) = -4 -4 -14 9.3007 24 KVEC( 129) = 0 -6 -14 9.3819 24 KVEC( 130) = -1 -3 -15 9.4424 48 KVEC( 131) = -6 -10 -10 9.4625 24 KVEC( 132) = -2 -6 -14 9.4625 48 KVEC( 133) = -1 -11 -11 9.6018 24 KVEC( 134) = -5 -7 -13 9.6018 48 KVEC( 135) = -9 -9 -9 9.6018 8 KVEC( 136) = -3 -3 -15 9.6018 24 KVEC( 137) = 0 -10 -12 9.6215 24 KVEC( 138) = -6 -8 -12 9.6215 48 KVEC( 139) = -2 -10 -12 9.7000 48 KVEC( 140) = -4 -6 -14 9.7000 48 KVEC( 141) = -3 -11 -11 9.7585 24 KVEC( 142) = -1 -9 -13 9.7585 48 KVEC( 143) = -7 -9 -11 9.7585 48 KVEC( 144) = -1 -5 -15 9.7585 48 KVEC( 145) = 0 0 -16 9.8553 6 KVEC( 146) = -3 -9 -13 9.9128 48 KVEC( 147) = -3 -5 -15 9.9128 48 KVEC( 148) = -4 -10 -12 9.9320 48 KVEC( 149) = 0 -8 -14 9.9320 24 KVEC( 150) = 0 -2 -16 9.9320 24 KVEC( 151) = -2 -8 -14 10.0081 48 KVEC( 152) = -8 -10 -10 10.0081 24 KVEC( 153) = -2 -2 -16 10.0081 24 KVEC( 154) = -5 -11 -11 10.0648 24 KVEC( 155) = -7 -7 -13 10.0648 24 KVEC( 156) = -6 -6 -14 10.0836 24 KVEC( 157) = -8 -8 -12 10.1586 24 KVEC( 158) = 0 -4 -16 10.1586 24 KVEC( 159) = -5 -9 -13 10.2144 48 KVEC( 160) = -1 -7 -15 10.2144 48 KVEC( 161) = -5 -5 -15 10.2144 24 KVEC( 162) = -4 -8 -14 10.2330 48 KVEC( 163) = -2 -4 -16 10.2330 48 KVEC( 164) = -6 -10 -12 10.3069 48 KVEC( 165) = -3 -7 -15 10.3619 48 KVEC( 166) = -9 -9 -11 10.3619 24 KVEC( 167) = 0 -12 -12 10.4531 12 KVEC( 168) = -4 -4 -16 10.4531 24 KVEC( 169) = -1 -11 -13 10.5074 48 KVEC( 170) = -7 -11 -11 10.5074 24 KVEC( 171) = -1 -1 -17 10.5074 24 KVEC( 172) = -2 -12 -12 10.5254 24 KVEC( 173) = 0 -6 -16 10.5254 24 KVEC( 174) = 0 -10 -14 10.5973 24 KVEC( 175) = -6 -8 -14 10.5973 48 KVEC( 176) = -2 -6 -16 10.5973 48 KVEC( 177) = -3 -11 -13 10.6508 48 KVEC( 178) = -7 -9 -13 10.6508 48 KVEC( 179) = -5 -7 -15 10.6508 48 KVEC( 180) = -1 -3 -17 10.6508 48 KVEC( 181) = -2 -10 -14 10.6686 48 KVEC( 182) = -10 -10 -10 10.6686 8 KVEC( 183) = -4 -12 -12 10.7395 24 KVEC( 184) = -1 -9 -15 10.7924 48 KVEC( 185) = -3 -3 -17 10.7924 24 KVEC( 186) = -8 -10 -12 10.8099 48 KVEC( 187) = -4 -6 -16 10.8099 48 KVEC( 188) = -4 -10 -14 10.8799 48 KVEC( 189) = -5 -11 -13 10.9321 48 KVEC( 190) = -3 -9 -15 10.9321 48 KVEC( 191) = -1 -5 -17 10.9321 48 KVEC( 192) = 0 -8 -16 11.0185 24 KVEC( 193) = -7 -7 -15 11.0700 24 KVEC( 194) = -9 -11 -11 11.0700 24 KVEC( 195) = -3 -5 -17 11.0700 48 KVEC( 196) = -6 -12 -12 11.0872 24 KVEC( 197) = -2 -8 -16 11.0872 48 KVEC( 198) = -8 -8 -14 11.0872 24 KVEC( 199) = 0 0 -18 11.0872 6 KVEC( 200) = -6 -6 -16 11.1554 24 KVEC( 201) = 0 -2 -18 11.1554 24 KVEC( 202) = -5 -9 -15 11.2063 48 KVEC( 203) = -9 -9 -13 11.2063 24 KVEC( 204) = -6 -10 -14 11.2232 48 KVEC( 205) = -2 -2 -18 11.2232 24 KVEC( 206) = -4 -8 -16 11.2906 48 KVEC( 207) = -7 -11 -13 11.3409 48 KVEC( 208) = -1 -7 -17 11.3409 48 KVEC( 209) = -5 -5 -17 11.3409 24 KVEC( 210) = 13 -1 -13 11.3409 24 KVEC( 211) = 0 -4 -18 11.3576 24 KVEC( 212) = 12 0 -14 11.3576 24 KVEC( 213) = -10 -10 -12 11.4242 24 KVEC( 214) = -2 -4 -18 11.4242 48 KVEC( 215) = 12 -2 -14 11.4242 48 KVEC( 216) = -3 -7 -17 11.4739 48 KVEC( 217) = 11 -1 -15 11.4739 48 KVEC( 218) = 13 -3 -13 11.4739 24 KVEC( 219) = -8 -12 -12 11.5563 24 KVEC( 220) = -7 -9 -15 11.6055 48 KVEC( 221) = 11 -3 -15 11.6055 48 KVEC( 222) = -6 -8 -16 11.6218 48 KVEC( 223) = -4 -4 -18 11.6218 24 KVEC( 224) = 12 -4 -14 11.6218 48 KVEC( 225) = 10 0 -16 11.6218 24 KVEC( 226) = -8 -10 -14 11.6869 48 KVEC( 227) = 0 -6 -18 11.6869 24 KVEC( 228) = 10 -2 -16 11.6869 48 KVEC( 229) = -5 -7 -17 11.7355 48 KVEC( 230) = -11 -11 -11 11.7355 8 KVEC( 231) = -1 -1 -19 11.7355 24 KVEC( 232) = 13 -5 -13 11.7355 24 KVEC( 233) = -2 -6 -18 11.7516 48 KVEC( 234) = -9 -11 -13 11.8641 48 KVEC( 235) = -1 -3 -19 11.8641 48 KVEC( 236) = 11 -5 -15 11.8641 48 KVEC( 237) = 9 -1 -17 11.8641 48 KVEC( 238) = 10 -4 -16 11.8801 48 KVEC( 239) = -4 -6 -18 11.9438 48 KVEC( 240) = 12 -6 -14 11.9438 48 KVEC( 241) = -3 -3 -19 11.9913 24 KVEC( 242) = 9 -3 -17 11.9913 48 SIZE INCLUDING STAR MEMBERS = 7799 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 0.791023618155546 SUM RULE OF TETRAHEDRON INTEGRATION CHECKED call eweigh... number of occupied bands: 30 highest energy: 0.800171957215309 Bandranges (emin - emax) and occupancy: band 1 -2.6269779359 -2.6208309439 0.100000D+01 band 2 -2.6269779359 -2.6208309439 0.100000D+01 band 3 -1.2268585990 -1.1992857836 0.100000D+01 band 4 -1.2268585990 -1.1992857836 0.100000D+01 band 5 -0.7281812979 -0.6444783482 0.100000D+01 band 6 -0.7281812979 -0.6444783482 0.100000D+01 band 7 -0.6359788293 -0.5331920099 0.100000D+01 band 8 -0.6359788293 -0.5331920099 0.100000D+01 band 9 -0.4846716508 -0.3960339723 0.100000D+01 band 10 -0.4846716508 -0.3960339723 0.100000D+01 band 11 -0.4307944215 -0.2593161611 0.100000D+01 band 12 -0.4307944215 -0.2593161611 0.100000D+01 band 13 0.2765180808 0.3870344163 0.100000D+01 band 14 0.2765180808 0.3870344163 0.100000D+01 band 15 0.3143376714 0.4600448696 0.100000D+01 band 16 0.3143376714 0.4600448696 0.100000D+01 band 17 0.3205824660 0.5256631471 0.100000D+01 band 18 0.3205824660 0.5256631471 0.100000D+01 band 19 0.4297992752 0.5383113663 0.100000D+01 band 20 0.4297992752 0.5383113663 0.100000D+01 band 21 0.5033668589 0.5622830094 0.100000D+01 band 22 0.5033668589 0.5622830094 0.100000D+01 band 23 0.5351251074 0.5955932485 0.100000D+01 band 24 0.5351251074 0.5955932485 0.100000D+01 band 25 0.7456963359 0.7792299948 0.100000D+01 band 26 0.7456963359 0.7792299948 0.100000D+01 band 27 0.7785039988 0.8051495713 0.932124D+00 band 28 0.7785039988 0.8051495713 0.932124D+00 band 29 0.7881448017 0.8051495726 0.678757D-01 band 30 0.7881448017 0.8051495726 0.678757D-01 band 31 0.8236050701 0.8756265575 0.000000D+00 band 32 0.8236050701 0.8756265575 0.000000D+00 band 33 0.8509768921 0.8955443219 0.000000D+00 band 34 0.8509768921 0.8955443219 0.000000D+00 band 35 0.8613545665 0.8955443224 0.000000D+00 band 36 0.8613545665 0.8955443224 0.000000D+00 band 37 0.8880689550 0.9288142708 0.000000D+00 band 38 0.8880689550 0.9288142708 0.000000D+00 band 39 1.0243476526 1.1429672207 0.000000D+00 band 40 1.0243476526 1.1429672207 0.000000D+00 band 41 1.0952220950 1.2424054012 0.000000D+00 band 42 1.0952220950 1.2424054012 0.000000D+00 band 43 1.0952220951 1.3624749339 0.000000D+00 band 44 1.0952220951 1.3624749339 0.000000D+00 band 45 1.3412888510 1.5983490963 0.000000D+00 band 46 1.3412888510 1.5983490963 0.000000D+00 band 47 1.4814994746 1.5983490967 0.000000D+00 band 48 1.4814994746 1.5983490967 0.000000D+00 band 49 1.5010903899 1.7457454406 0.000000D+00 band 50 1.5010903899 1.7457454406 0.000000D+00 band 51 1.6113229181 1.8447288066 0.000000D+00 band 52 1.6113229181 1.8447288066 0.000000D+00 band 53 1.7945198310 2.0783554304 0.000000D+00 band 54 1.7945198310 2.0783554304 0.000000D+00 band 55 1.8459624811 2.1755086192 0.000000D+00 band 56 1.8459624811 2.1755086192 0.000000D+00 band 57 1.9574589550 2.3925052138 0.000000D+00 band 58 1.9574589550 2.3925052138 0.000000D+00 band 59 2.0244948083 2.4928285658 0.000000D+00 band 60 2.0244948083 2.4928285658 0.000000D+00 band 61 2.2622935487 2.4855841797 0.000000D+00 band 62 2.2622935487 2.4855841797 0.000000D+00 band 63 2.3590102586 2.4941320385 0.000000D+00 band 64 2.3590102586 2.4941320385 0.000000D+00 band 65 2.4114150051 2.4989333297 0.000000D+00 band 66 2.4114150051 2.4989333297 0.000000D+00 eseper below EF 0.500000000000000 eseper minimum gap 5.000000000000000E-002 Energy to separate semicore and valence states: 0.226518080805679 :NOE : NUMBER OF ELECTRONS = 28.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.79102 wmist 55.9999999997965 FORCE-CALCULATION: F -------------------------------------------------------------------- W A V E F U N C T I O N S AND C H A R G E S IN S P H E R E S -------------------------------------------------------------------- :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 NOT EQUIV ATOM Pu LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.000 0.000 0.000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 ATOMIC PARAMETERS FOR Pu ENERGY PARAMETERS ARE 0.30 -0.52 0.46 0.44 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 0.571968E+00 0.549659E+00 0.534492E-01 -0.270677E+00 0.543613E-01 6 6 6 0 0.571968E+00 0.549659E+00 0.534492E-01 -0.270677E+00 0.543613E-01 6 6 6 1 0.243457E+00 -0.389361E+00 -0.234300E+00 -0.381940E+00 0.732982E-01 4 4 4 1 0.243457E+00 -0.389361E+00 -0.234300E+00 -0.381940E+00 0.732982E-01 4 4 4 2 -0.536863E+00 0.712181E-03 0.112247E+00 0.342988E+00 0.156772E-01 3 3 3 2 -0.536863E+00 0.712181E-03 0.112247E+00 0.342988E+00 0.156772E-01 3 3 3 3 -0.320982E+00 0.655142E-03 0.398179E+00 0.573190E+00 0.270631E+00 1 1 1 3 -0.320982E+00 0.655142E-03 0.398179E+00 0.573190E+00 0.270631E+00 1 1 1 4 0.833588E+00 0.112563E+01 -0.524528E-01 -0.291803E+00 0.318700E-02 0 0 0 4 0.833588E+00 0.112563E+01 -0.524528E-01 -0.291803E+00 0.318700E-02 0 0 0 5 0.953723E+00 0.179519E+01 -0.345597E-01 -0.258184E+00 0.103462E-02 0 0 0 5 0.953723E+00 0.179519E+01 -0.345597E-01 -0.258184E+00 0.103462E-02 0 0 0 6 0.104631E+01 0.247586E+01 -0.264186E-01 -0.238550E+00 0.512442E-03 0 0 0 6 0.104631E+01 0.247586E+01 -0.264186E-01 -0.238550E+00 0.512442E-03 0 0 0 7 0.112677E+01 0.318970E+01 -0.213654E-01 -0.223942E+00 0.294878E-03 0 0 0 7 0.112677E+01 0.318970E+01 -0.213654E-01 -0.223942E+00 0.294878E-03 0 0 0 8 0.119966E+01 0.394085E+01 -0.178593E-01 -0.212188E+00 0.185011E-03 0 0 0 8 0.119966E+01 0.394085E+01 -0.178593E-01 -0.212188E+00 0.185011E-03 0 0 0 0 -0.167582E+00 0.259197E+00 0 5 0 LO COEFFICIENT: l,A,B,C 0 0.37203 -3.98113 0.00000 LO COEFFICIENT: l,A,B,C 0 0.25286 0.00000 0.86304 1 0.368598E-01 -0.661273E+00 0 4 0 1 0.205029E+00 -0.365348E+00 0** 0 LO COEFFICIENT: l,A,B,C 1 0.96263 1.00026 0.00000 LO COEFFICIENT: l,A,B,C 1 0.17733 0.00000 -1.17123 LO COEFFICIENT: l,A,B,C 1 3.71885 0.00000 -4.41588 LO COEFFICIENT: l,A,B,C 2 0.85793 4.10335 0.00000 LO COEFFICIENT: l,A,B,C 3 0.92219 0.74340 0.00000 atom 1 ncomu 0 lmmax 5 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 0 TOTAL CHARGE INSIDE SPHERE 1: 12.145082 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0038 5.2839 0.4406 4.4025 0.0000 0.0000 0.0000 0.0899 0.3507 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9420 -2.6056 4.9476 -0.7249 0.0335 -0.5373 0.0146 -0.5120 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: 0.0618 0.4061 0.3363 0.4927 0.4071 0.4349 4.3879 0.7217 :POS002: AT.NR. 2 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 2 NOT EQUIV ATOM O 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 0.250 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 EQUIV ATOM 2 POSITION: 0.750 0.750 0.750 -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 O ENERGY PARAMETERS ARE -0.63 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 -0.232064E+00 0.283605E+00 0.414515E+00 0.508865E+00 0.207584E+00 1 1 1 0 -0.232064E+00 0.283605E+00 0.414515E+00 0.508865E+00 0.207584E+00 1 1 1 1 0.343270E+00 -0.192022E+00 -0.370779E+00 -0.479107E+00 0.186322E+00 0 0 0 1 0.343270E+00 -0.192022E+00 -0.370779E+00 -0.479107E+00 0.186322E+00 0 0 0 2 0.838032E+00 0.674713E+00 -0.741894E-01 -0.340924E+00 0.502223E-02 0 0 0 2 0.838032E+00 0.674713E+00 -0.741894E-01 -0.340924E+00 0.502223E-02 0 0 0 3 0.986804E+00 0.133837E+01 -0.475193E-01 -0.303244E+00 0.161879E-02 0 0 0 3 0.986804E+00 0.133837E+01 -0.475193E-01 -0.303244E+00 0.161879E-02 0 0 0 4 0.110434E+01 0.206425E+01 -0.349661E-01 -0.278733E+00 0.739342E-03 0 0 0 4 0.110434E+01 0.206425E+01 -0.349661E-01 -0.278733E+00 0.739342E-03 0 0 0 5 0.120722E+01 0.286110E+01 -0.273779E-01 -0.260068E+00 0.394939E-03 0 0 0 5 0.120722E+01 0.286110E+01 -0.273779E-01 -0.260068E+00 0.394939E-03 0 0 0 6 0.130066E+01 0.372671E+01 -0.222703E-01 -0.244964E+00 0.232274E-03 0 0 0 6 0.130066E+01 0.372671E+01 -0.222703E-01 -0.244964E+00 0.232274E-03 0 0 0 7 0.138715E+01 0.465742E+01 -0.186067E-01 -0.232324E+00 0.146158E-03 0 0 0 7 0.138715E+01 0.465742E+01 -0.186067E-01 -0.232324E+00 0.146158E-03 0 0 0 8 0.146818E+01 0.564965E+01 -0.158621E-01 -0.221506E+00 0.967830E-04 0 0 0 8 0.146818E+01 0.564965E+01 -0.158621E-01 -0.221506E+00 0.967830E-04 0 0 0 0 0.180450E+00 0.619512E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.96897 0.54248 0.00000 LO COEFFICIENT: l,A,B,C 0 0.44962 0.00000 0.57822 LO COEFFICIENT: l,A,B,C 1 0.92860 0.85970 0.00000 atom 2 ncomu 0 lmmax 6 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 0 TOTAL CHARGE INSIDE SPHERE 2: 6.369131 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8530 4.4302 0.0621 0.0169 0.0000 0.0000 0.0000 0.0202 0.0419 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8340 -0.5835 0.1255 -0.5541 0.0246 -0.7047 0.0080 -0.7932 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: 0.0189 0.4891 4.3047 0.4728 0.0375 0.5944 0.0090 0.5930 atpar (cpu,wall): 0.0 0.0 readvec (cpu,wall): 0.1 0.2 readvec, read only (cpu,wall): 0.1 0.2 blocked loop (cpu): 0.5 0.5 reduced (cpu): 0.0 0.0 ilm-tot loop (cpu): 0.4 0.5 ilm-1 loop (cpu): 0.1 ilm-2 loop (cpu): 0.1 ilm-3 loop (cpu): 0.2 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 VALENCE CHARGE INSIDE UNIT CELL = 28.000000 SUM OF EIGENVALUES: -3.135564 QTL-B VALUE .EQ. 3.24562 in Band of energy 0.78530 ATOM= 1 L= 3 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L max k indices: 6 6 6 n,iff1,iff2,iff3 339 30 30 30 FORCE-CALCULATION: F 242 FOURIER COEFFICIENTS CALCULATED LARGEST COMPONENTS: 7 7 7 =====>>> CPU TIME SUMMARY TOTAL : 3.1 ... 100. PERCENT PART FERMI : 0.1 ... 2. PERCENT PART CLM : 1.1 ... 35. PERCENT PART FOURIR : 2.0 ... 63. PERCENT =====>>> WALL TIME SUMMARY TOTAL : 3.2 ... 100. PERCENT PART FERMI : 0.1 ... 2. PERCENT PART CLM : 1.2 ... 37. PERCENT PART FOURIR : 2.0 ... 61. PERCENT