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 = AmO2 LATTICE = F LATTICE CONSTANTS ARE = 10.1544470 10.1544470 10.1544470 NUMBER OF ATOMS IN UNITCELL = 2 MODE OF CALCULATION IS = RELA TYPE OF COORDINATES IN DSPLIT= generate new recprlist KXMAX,KYMAX,KZMAX 12 12 12 240 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 240 KVEC( 1) = 0 0 0 0.0000 1 KVEC( 2) = -1 -1 -1 1.0717 8 KVEC( 3) = 0 0 -2 1.2375 6 KVEC( 4) = 0 -2 -2 1.7501 12 KVEC( 5) = -1 -1 -3 2.0522 24 KVEC( 6) = -2 -2 -2 2.1435 8 KVEC( 7) = 0 0 -4 2.4750 6 KVEC( 8) = -1 -3 -3 2.6971 24 KVEC( 9) = 0 -2 -4 2.7672 24 KVEC( 10) = -2 -2 -4 3.0313 24 KVEC( 11) = -3 -3 -3 3.2152 8 KVEC( 12) = -1 -1 -5 3.2152 24 KVEC( 13) = 0 -4 -4 3.5002 12 KVEC( 14) = -1 -3 -5 3.6606 48 KVEC( 15) = -2 -4 -4 3.7126 24 KVEC( 16) = 0 0 -6 3.7126 6 KVEC( 17) = 0 -2 -6 3.9134 24 KVEC( 18) = -3 -3 -5 4.0575 24 KVEC( 19) = -2 -2 -6 4.1044 24 KVEC( 20) = -4 -4 -4 4.2869 8 KVEC( 21) = -1 -5 -5 4.4188 24 KVEC( 22) = -1 -1 -7 4.4188 24 KVEC( 23) = 0 -4 -6 4.4620 24 KVEC( 24) = -2 -4 -6 4.6304 48 KVEC( 25) = -3 -5 -5 4.7528 24 KVEC( 26) = -1 -3 -7 4.7528 48 KVEC( 27) = 0 0 -8 4.9501 6 KVEC( 28) = -3 -3 -7 5.0648 24 KVEC( 29) = -4 -4 -6 5.1024 24 KVEC( 30) = 0 -2 -8 5.1024 24 KVEC( 31) = 0 -6 -6 5.2504 12 KVEC( 32) = -2 -2 -8 5.2504 24 KVEC( 33) = -1 -5 -7 5.3586 48 KVEC( 34) = -5 -5 -5 5.3586 8 KVEC( 35) = -2 -6 -6 5.3942 24 KVEC( 36) = 0 -4 -8 5.5344 24 KVEC( 37) = -3 -5 -7 5.6372 48 KVEC( 38) = -1 -1 -9 5.6372 24 KVEC( 39) = -2 -4 -8 5.6710 48 KVEC( 40) = -4 -6 -6 5.8045 24 KVEC( 41) = -1 -3 -9 5.9026 48 KVEC( 42) = -4 -4 -8 6.0626 24 KVEC( 43) = -1 -7 -7 6.1566 24 KVEC( 44) = -5 -5 -7 6.1566 24 KVEC( 45) = -3 -3 -9 6.1566 24 KVEC( 46) = 0 -6 -8 6.1876 24 KVEC( 47) = 0 0 -10 6.1876 6 KVEC( 48) = -2 -6 -8 6.3102 48 KVEC( 49) = 0 -2 -10 6.3102 24 KVEC( 50) = -3 -7 -7 6.4005 24 KVEC( 51) = -1 -5 -9 6.4005 48 KVEC( 52) = -6 -6 -6 6.4304 8 KVEC( 53) = -2 -2 -10 6.4304 24 KVEC( 54) = -3 -5 -9 6.6355 48 KVEC( 55) = -4 -6 -8 6.6643 48 KVEC( 56) = 0 -4 -10 6.6643 24 KVEC( 57) = -2 -4 -10 6.7782 48 KVEC( 58) = -5 -7 -7 6.8624 24 KVEC( 59) = -1 -1 -11 6.8624 24 KVEC( 60) = 0 -8 -8 7.0005 12 KVEC( 61) = -1 -7 -9 7.0821 48 KVEC( 62) = -5 -5 -9 7.0821 24 KVEC( 63) = -1 -3 -11 7.0821 48 KVEC( 64) = -2 -8 -8 7.1090 24 KVEC( 65) = -4 -4 -10 7.1090 24 KVEC( 66) = 0 -6 -10 7.2159 24 KVEC( 67) = -6 -6 -8 7.2159 24 KVEC( 68) = -3 -7 -9 7.2951 48 KVEC( 69) = -3 -3 -11 7.2951 24 KVEC( 70) = -2 -6 -10 7.3213 48 KVEC( 71) = -4 -8 -8 7.4251 24 KVEC( 72) = 0 0 -12 7.4251 6 KVEC( 73) = -1 -5 -11 7.5021 48 KVEC( 74) = -7 -7 -7 7.5021 8 KVEC( 75) = 0 -2 -12 7.5276 24 KVEC( 76) = -4 -6 -10 7.6286 48 KVEC( 77) = -2 -2 -12 7.6286 24 KVEC( 78) = -5 -7 -9 7.7035 48 KVEC( 79) = -3 -5 -11 7.7035 48 KVEC( 80) = 0 -4 -12 7.8268 24 KVEC( 81) = -1 -9 -9 7.8998 24 KVEC( 82) = 0 -8 -10 7.9240 24 KVEC( 83) = -6 -8 -8 7.9240 24 KVEC( 84) = -2 -4 -12 7.9240 48 KVEC( 85) = -2 -8 -10 8.0201 48 KVEC( 86) = -3 -9 -9 8.0914 24 KVEC( 87) = -1 -7 -11 8.0914 48 KVEC( 88) = -5 -5 -11 8.0914 24 KVEC( 89) = -1 -1 -13 8.0914 24 KVEC( 90) = -6 -6 -10 8.1150 24 KVEC( 91) = -4 -4 -12 8.2088 24 KVEC( 92) = -3 -7 -11 8.2785 48 KVEC( 93) = -7 -7 -9 8.2785 24 KVEC( 94) = -1 -3 -13 8.2785 48 KVEC( 95) = -4 -8 -10 8.3016 48 KVEC( 96) = 0 -6 -12 8.3016 24 KVEC( 97) = -2 -6 -12 8.3933 48 KVEC( 98) = -5 -9 -9 8.4614 24 KVEC( 99) = -3 -3 -13 8.4614 24 KVEC( 100) = -8 -8 -8 8.5738 8 KVEC( 101) = -5 -7 -11 8.6405 48 KVEC( 102) = -1 -5 -13 8.6405 48 KVEC( 103) = -4 -6 -12 8.6627 48 KVEC( 104) = 0 0 -14 8.6627 6 KVEC( 105) = 0 -10 -10 8.7506 12 KVEC( 106) = -6 -8 -10 8.7506 48 KVEC( 107) = 0 -2 -14 8.7506 24 KVEC( 108) = -1 -9 -11 8.8160 48 KVEC( 109) = -3 -5 -13 8.8160 48 KVEC( 110) = -2 -10 -10 8.8377 24 KVEC( 111) = -2 -2 -14 8.8377 24 KVEC( 112) = 0 -8 -12 8.9239 24 KVEC( 113) = -3 -9 -11 8.9880 48 KVEC( 114) = -7 -9 -9 8.9880 24 KVEC( 115) = -2 -8 -12 9.0093 48 KVEC( 116) = 0 -4 -14 9.0093 24 KVEC( 117) = -4 -10 -10 9.0939 24 KVEC( 118) = -6 -6 -12 9.0939 24 KVEC( 119) = -2 -4 -14 9.0939 48 KVEC( 120) = -1 -7 -13 9.1568 48 KVEC( 121) = -7 -7 -11 9.1568 24 KVEC( 122) = -5 -5 -13 9.1568 24 KVEC( 123) = -4 -8 -12 9.2608 48 KVEC( 124) = -5 -9 -11 9.3226 48 KVEC( 125) = -3 -7 -13 9.3226 48 KVEC( 126) = -1 -1 -15 9.3226 24 KVEC( 127) = -8 -8 -10 9.3431 24 KVEC( 128) = -4 -4 -14 9.3431 24 KVEC( 129) = 0 -6 -14 9.4247 24 KVEC( 130) = -1 -3 -15 9.4854 48 KVEC( 131) = -6 -10 -10 9.5056 24 KVEC( 132) = -2 -6 -14 9.5056 48 KVEC( 133) = -1 -11 -11 9.6455 24 KVEC( 134) = -5 -7 -13 9.6455 48 KVEC( 135) = -9 -9 -9 9.6455 8 KVEC( 136) = -3 -3 -15 9.6455 24 KVEC( 137) = 0 -10 -12 9.6654 24 KVEC( 138) = -6 -8 -12 9.6654 48 KVEC( 139) = -2 -10 -12 9.7443 48 KVEC( 140) = -4 -6 -14 9.7443 48 KVEC( 141) = -3 -11 -11 9.8030 24 KVEC( 142) = -1 -9 -13 9.8030 48 KVEC( 143) = -7 -9 -11 9.8030 48 KVEC( 144) = -1 -5 -15 9.8030 48 KVEC( 145) = 0 0 -16 9.9002 6 KVEC( 146) = -3 -9 -13 9.9580 48 KVEC( 147) = -3 -5 -15 9.9580 48 KVEC( 148) = -4 -10 -12 9.9772 48 KVEC( 149) = 0 -8 -14 9.9772 24 KVEC( 150) = 0 -2 -16 9.9772 24 KVEC( 151) = -2 -8 -14 10.0537 48 KVEC( 152) = -8 -10 -10 10.0537 24 KVEC( 153) = -2 -2 -16 10.0537 24 KVEC( 154) = -5 -11 -11 10.1107 24 KVEC( 155) = -7 -7 -13 10.1107 24 KVEC( 156) = -6 -6 -14 10.1296 24 KVEC( 157) = -8 -8 -12 10.2049 24 KVEC( 158) = 0 -4 -16 10.2049 24 KVEC( 159) = -5 -9 -13 10.2610 48 KVEC( 160) = -1 -7 -15 10.2610 48 KVEC( 161) = -5 -5 -15 10.2610 24 KVEC( 162) = -4 -8 -14 10.2796 48 KVEC( 163) = -2 -4 -16 10.2796 48 KVEC( 164) = -6 -10 -12 10.3539 48 KVEC( 165) = -3 -7 -15 10.4092 48 KVEC( 166) = -9 -9 -11 10.4092 24 KVEC( 167) = 0 -12 -12 10.5007 12 KVEC( 168) = -4 -4 -16 10.5007 24 KVEC( 169) = -1 -11 -13 10.5553 48 KVEC( 170) = -7 -11 -11 10.5553 24 KVEC( 171) = -1 -1 -17 10.5553 24 KVEC( 172) = -2 -12 -12 10.5734 24 KVEC( 173) = 0 -6 -16 10.5734 24 KVEC( 174) = 0 -10 -14 10.6456 24 KVEC( 175) = -6 -8 -14 10.6456 48 KVEC( 176) = -2 -6 -16 10.6456 48 KVEC( 177) = -3 -11 -13 10.6994 48 KVEC( 178) = -7 -9 -13 10.6994 48 KVEC( 179) = -5 -7 -15 10.6994 48 KVEC( 180) = -1 -3 -17 10.6994 48 KVEC( 181) = -2 -10 -14 10.7173 48 KVEC( 182) = -10 -10 -10 10.7173 8 KVEC( 183) = -4 -12 -12 10.7885 24 KVEC( 184) = -1 -9 -15 10.8416 48 KVEC( 185) = -3 -3 -17 10.8416 24 KVEC( 186) = -8 -10 -12 10.8592 48 KVEC( 187) = -4 -6 -16 10.8592 48 KVEC( 188) = -4 -10 -14 10.9295 48 KVEC( 189) = -5 -11 -13 10.9819 48 KVEC( 190) = -3 -9 -15 10.9819 48 KVEC( 191) = -1 -5 -17 10.9819 48 KVEC( 192) = 0 -8 -16 11.0688 24 KVEC( 193) = -7 -7 -15 11.1205 24 KVEC( 194) = -9 -11 -11 11.1205 24 KVEC( 195) = -3 -5 -17 11.1205 48 KVEC( 196) = -6 -12 -12 11.1377 24 KVEC( 197) = -2 -8 -16 11.1377 48 KVEC( 198) = -8 -8 -14 11.1377 24 KVEC( 199) = 0 0 -18 11.1377 6 KVEC( 200) = -6 -6 -16 11.2063 24 KVEC( 201) = 0 -2 -18 11.2063 24 KVEC( 202) = -5 -9 -15 11.2574 48 KVEC( 203) = -9 -9 -13 11.2574 24 KVEC( 204) = -6 -10 -14 11.2744 48 KVEC( 205) = -2 -2 -18 11.2744 24 KVEC( 206) = -4 -8 -16 11.3421 48 KVEC( 207) = -7 -11 -13 11.3926 48 KVEC( 208) = -1 -7 -17 11.3926 48 KVEC( 209) = -5 -5 -17 11.3926 24 KVEC( 210) = 13 -1 -13 11.3926 24 KVEC( 211) = 0 -4 -18 11.4094 24 KVEC( 212) = 12 0 -14 11.4094 24 KVEC( 213) = -10 -10 -12 11.4763 24 KVEC( 214) = -2 -4 -18 11.4763 48 KVEC( 215) = 12 -2 -14 11.4763 48 KVEC( 216) = -3 -7 -17 11.5263 48 KVEC( 217) = 11 -1 -15 11.5263 48 KVEC( 218) = 13 -3 -13 11.5263 24 KVEC( 219) = -8 -12 -12 11.6090 24 KVEC( 220) = -7 -9 -15 11.6584 48 KVEC( 221) = 11 -3 -15 11.6584 48 KVEC( 222) = -6 -8 -16 11.6748 48 KVEC( 223) = -4 -4 -18 11.6748 24 KVEC( 224) = 12 -4 -14 11.6748 48 KVEC( 225) = 10 0 -16 11.6748 24 KVEC( 226) = -8 -10 -14 11.7402 48 KVEC( 227) = 0 -6 -18 11.7402 24 KVEC( 228) = 10 -2 -16 11.7402 48 KVEC( 229) = -5 -7 -17 11.7890 48 KVEC( 230) = -11 -11 -11 11.7890 8 KVEC( 231) = -1 -1 -19 11.7890 24 KVEC( 232) = 13 -5 -13 11.7890 24 KVEC( 233) = -2 -6 -18 11.8052 48 KVEC( 234) = -9 -11 -13 11.9182 48 KVEC( 235) = -1 -3 -19 11.9182 48 KVEC( 236) = 11 -5 -15 11.9182 48 KVEC( 237) = 9 -1 -17 11.9182 48 KVEC( 238) = 10 -4 -16 11.9342 48 KVEC( 239) = -4 -6 -18 11.9982 48 KVEC( 240) = 12 -6 -14 11.9982 48 SIZE INCLUDING STAR MEMBERS = 7727 time in recpr: 5.000000000000000E-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 0.717107885655539 SUM RULE OF TETRAHEDRON INTEGRATION CHECKED call eweigh... number of occupied bands: 30 highest energy: 0.723308509822762 Bandranges (emin - emax) and occupancy: band 1 -2.7886600110 -2.7835195521 0.100000D+01 band 2 -2.7886600110 -2.7835195521 0.100000D+01 band 3 -1.1624441307 -1.1257361143 0.100000D+01 band 4 -1.1624441307 -1.1257361143 0.100000D+01 band 5 -0.7475698716 -0.6670494273 0.100000D+01 band 6 -0.7475698716 -0.6670494273 0.100000D+01 band 7 -0.6556282059 -0.5454722617 0.100000D+01 band 8 -0.6556282059 -0.5454722617 0.100000D+01 band 9 -0.5210558924 -0.4242679051 0.100000D+01 band 10 -0.5210558924 -0.4242679051 0.100000D+01 band 11 -0.4682413340 -0.2839205009 0.100000D+01 band 12 -0.4682413340 -0.2839205009 0.100000D+01 band 13 0.2468767716 0.3677882420 0.100000D+01 band 14 0.2468767716 0.3677882420 0.100000D+01 band 15 0.2925169390 0.4399252819 0.100000D+01 band 16 0.2925169390 0.4399252819 0.100000D+01 band 17 0.2971749489 0.4940248051 0.100000D+01 band 18 0.2971749489 0.4940248051 0.100000D+01 band 19 0.3981952441 0.5094536271 0.100000D+01 band 20 0.3981952441 0.5094536271 0.100000D+01 band 21 0.4740546458 0.5377346901 0.100000D+01 band 22 0.4740546458 0.5377346901 0.100000D+01 band 23 0.5051105308 0.5684368550 0.100000D+01 band 24 0.5051105308 0.5684368550 0.100000D+01 band 25 0.6649902807 0.6976950187 0.100000D+01 band 26 0.6649902807 0.6976950187 0.100000D+01 band 27 0.6956944969 0.7263650982 0.982758D+00 band 28 0.6956944969 0.7263650982 0.982758D+00 band 29 0.7086858154 0.7263650991 0.517242D+00 band 30 0.7086858154 0.7263650991 0.517242D+00 band 31 0.7528346681 0.7981701934 0.000000D+00 band 32 0.7528346681 0.7981701934 0.000000D+00 band 33 0.7776206779 0.8249142362 0.000000D+00 band 34 0.7776206779 0.8249142362 0.000000D+00 band 35 0.7883182802 0.8249142373 0.000000D+00 band 36 0.7883182802 0.8249142373 0.000000D+00 band 37 0.8157687740 0.8570599451 0.000000D+00 band 38 0.8157687740 0.8570599451 0.000000D+00 band 39 1.0021876185 1.1260761071 0.000000D+00 band 40 1.0021876185 1.1260761071 0.000000D+00 band 41 1.0781014217 1.2280941538 0.000000D+00 band 42 1.0781014217 1.2280941538 0.000000D+00 band 43 1.0781014218 1.3461501164 0.000000D+00 band 44 1.0781014218 1.3461501164 0.000000D+00 band 45 1.3153883136 1.4999169116 0.000000D+00 band 46 1.3153883136 1.4999169116 0.000000D+00 band 47 1.4612013422 1.4998482361 0.000000D+00 band 48 1.4612013422 1.4998482361 0.000000D+00 band 49 1.4989014843 1.4989014843 0.000000D+00 band 50 1.4989014843 1.4989014843 0.000000D+00 eseper below EF 0.500000000000000 eseper minimum gap 5.000000000000000E-002 Energy to separate semicore and valence states: 0.196876771623599 :NOE : NUMBER OF ELECTRONS = 29.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.71711 wmist 57.9999999961276 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 Am 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 Am ENERGY PARAMETERS ARE 0.30 -0.60 0.44 0.38 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 0.592618E+00 0.508093E+00 0.337364E-01 -0.284581E+00 0.453404E-01 6 6 6 0 0.592618E+00 0.508093E+00 0.337364E-01 -0.284581E+00 0.453404E-01 6 6 6 1 0.240696E+00 -0.382779E+00 -0.240798E+00 -0.389007E+00 0.769010E-01 4 4 4 1 0.240696E+00 -0.382779E+00 -0.240798E+00 -0.389007E+00 0.769010E-01 4 4 4 2 -0.537475E+00 0.392490E-03 0.114186E+00 0.345623E+00 0.160880E-01 3 3 3 2 -0.537475E+00 0.392490E-03 0.114186E+00 0.345623E+00 0.160880E-01 3 3 3 3 -0.308920E+00 0.582023E-03 0.427091E+00 0.600776E+00 0.306551E+00 1 1 1 3 -0.308920E+00 0.582023E-03 0.427091E+00 0.600776E+00 0.306551E+00 1 1 1 4 0.841143E+00 0.114638E+01 -0.519213E-01 -0.291643E+00 0.307485E-02 0 0 0 4 0.841143E+00 0.114638E+01 -0.519213E-01 -0.291643E+00 0.307485E-02 0 0 0 5 0.961103E+00 0.182090E+01 -0.343371E-01 -0.258359E+00 0.100584E-02 0 0 0 5 0.961103E+00 0.182090E+01 -0.343371E-01 -0.258359E+00 0.100584E-02 0 0 0 6 0.105388E+01 0.250770E+01 -0.262896E-01 -0.238836E+00 0.500160E-03 0 0 0 6 0.105388E+01 0.250770E+01 -0.262896E-01 -0.238836E+00 0.500160E-03 0 0 0 7 0.113463E+01 0.322842E+01 -0.212785E-01 -0.224271E+00 0.288463E-03 0 0 0 7 0.113463E+01 0.322842E+01 -0.212785E-01 -0.224271E+00 0.288463E-03 0 0 0 8 0.120785E+01 0.398709E+01 -0.177952E-01 -0.212535E+00 0.181258E-03 0 0 0 8 0.120785E+01 0.398709E+01 -0.177952E-01 -0.212535E+00 0.181258E-03 0 0 0 0 -0.161069E+00 0.249817E+00 0 5 0 LO COEFFICIENT: l,A,B,C 0 0.25828 -4.53697 0.00000 LO COEFFICIENT: l,A,B,C 0 0.23949 0.00000 0.88113 1 0.789804E-02 -0.678616E+00 0 4 0 LO COEFFICIENT: l,A,B,C 1 0.96366 0.96326 0.00000 LO COEFFICIENT: l,A,B,C 1 0.03388 0.00000 -1.03259 LO COEFFICIENT: l,A,B,C 2 0.85862 4.04152 0.00000 LO COEFFICIENT: l,A,B,C 3 0.92832 0.67147 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: 13.287111 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0152 5.2882 0.4418 5.5276 0.0000 0.0000 0.0000 0.0888 0.3530 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: 1.9513 -2.7671 4.9595 -0.7204 0.0345 -0.5532 0.0150 -0.5291 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: 0.0639 0.3788 0.3287 0.4686 0.4073 0.4124 5.5126 0.6526 :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 -0.64 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 -0.235406E+00 0.288748E+00 0.410381E+00 0.507445E+00 0.200465E+00 1 1 1 0 -0.235406E+00 0.288748E+00 0.410381E+00 0.507445E+00 0.200465E+00 1 1 1 1 0.337865E+00 -0.204912E+00 -0.373559E+00 -0.477763E+00 0.186152E+00 0 0 0 1 0.337865E+00 -0.204912E+00 -0.373559E+00 -0.477763E+00 0.186152E+00 0 0 0 2 0.842449E+00 0.675309E+00 -0.743110E-01 -0.342023E+00 0.497055E-02 0 0 0 2 0.842449E+00 0.675309E+00 -0.743110E-01 -0.342023E+00 0.497055E-02 0 0 0 3 0.992952E+00 0.134805E+01 -0.475166E-01 -0.304147E+00 0.159643E-02 0 0 0 3 0.992952E+00 0.134805E+01 -0.475166E-01 -0.304147E+00 0.159643E-02 0 0 0 4 0.111165E+01 0.208342E+01 -0.349376E-01 -0.279523E+00 0.727903E-03 0 0 0 4 0.111165E+01 0.208342E+01 -0.349376E-01 -0.279523E+00 0.727903E-03 0 0 0 5 0.121546E+01 0.289047E+01 -0.273437E-01 -0.260782E+00 0.388443E-03 0 0 0 5 0.121546E+01 0.289047E+01 -0.273437E-01 -0.260782E+00 0.388443E-03 0 0 0 6 0.130970E+01 0.376703E+01 -0.222364E-01 -0.245621E+00 0.228308E-03 0 0 0 6 0.130970E+01 0.376703E+01 -0.222364E-01 -0.245621E+00 0.228308E-03 0 0 0 7 0.139690E+01 0.470943E+01 -0.185749E-01 -0.232936E+00 0.143598E-03 0 0 0 7 0.139690E+01 0.470943E+01 -0.185749E-01 -0.232936E+00 0.143598E-03 0 0 0 8 0.147859E+01 0.571405E+01 -0.158328E-01 -0.222082E+00 0.950578E-04 0 0 0 8 0.147859E+01 0.571405E+01 -0.158328E-01 -0.222082E+00 0.950578E-04 0 0 0 0 0.179687E+00 0.628697E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.96857 0.55560 0.00000 LO COEFFICIENT: l,A,B,C 0 0.44487 0.00000 0.58282 LO COEFFICIENT: l,A,B,C 1 0.93158 0.84257 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: 6.301583 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8491 4.3684 0.0595 0.0173 0.0000 0.0000 0.0000 0.0197 0.0398 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: 1.8282 -0.5982 0.1231 -0.5859 0.0242 -0.7002 0.0077 -0.7781 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: 0.0209 0.4723 4.2452 0.4506 0.0354 0.5386 0.0095 0.5567 atpar (cpu,wall): 0.0 0.0 readvec (cpu,wall): 0.2 0.2 readvec, read only (cpu,wall): 0.2 0.2 blocked loop (cpu): 0.8 0.8 reduced (cpu): 0.0 0.0 ilm-tot loop (cpu): 0.7 0.7 ilm-1 loop (cpu): 0.2 ilm-2 loop (cpu): 0.2 ilm-3 loop (cpu): 0.3 write-clm (cpu,wall): 0.0 0.0 write-scf (cpu,wall): 0.0 0.0 write-efg (cpu,wakk): 0.0 0.0 write (cpu,wall): 0.0 0.0 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 29.000000 SUM OF EIGENVALUES: -3.430859 QTL-B VALUE .EQ. 3.35807 in Band of energy 0.71409 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 240 FOURIER COEFFICIENTS CALCULATED LARGEST COMPONENTS: 7 7 7 =====>>> CPU TIME SUMMARY TOTAL : 5.0 ... 100. PERCENT PART FERMI : 0.1 ... 1. PERCENT PART CLM : 1.7 ... 35. PERCENT PART FOURIR : 3.2 ... 64. PERCENT =====>>> WALL TIME SUMMARY TOTAL : 5.2 ... 100. PERCENT PART FERMI : 0.1 ... 1. PERCENT PART CLM : 1.9 ... 35. PERCENT PART FOURIR : 3.3 ... 63. PERCENT