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 = AmN-PM LATTICE = F LATTICE CONSTANTS ARE = 9.4391860 9.4391860 9.4391860 NUMBER OF ATOMS IN UNITCELL = 2 MODE OF CALCULATION IS = RELA TYPE OF COORDINATES IN DSPLIT= generate new recprlist KXMAX,KYMAX,KZMAX 11 11 11 199 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 199 KVEC( 1) = 0 0 0 0.0000 1 KVEC( 2) = -1 -1 -1 1.1529 8 KVEC( 3) = 0 0 -2 1.3313 6 KVEC( 4) = 0 -2 -2 1.8827 12 KVEC( 5) = -1 -1 -3 2.2077 24 KVEC( 6) = -2 -2 -2 2.3059 8 KVEC( 7) = 0 0 -4 2.6626 6 KVEC( 8) = -1 -3 -3 2.9015 24 KVEC( 9) = 0 -2 -4 2.9769 24 KVEC( 10) = -2 -2 -4 3.2610 24 KVEC( 11) = -3 -3 -3 3.4588 8 KVEC( 12) = -1 -1 -5 3.4588 24 KVEC( 13) = 0 -4 -4 3.7655 12 KVEC( 14) = -1 -3 -5 3.9380 48 KVEC( 15) = -2 -4 -4 3.9939 24 KVEC( 16) = 0 0 -6 3.9939 6 KVEC( 17) = 0 -2 -6 4.2099 24 KVEC( 18) = -3 -3 -5 4.3650 24 KVEC( 19) = -2 -2 -6 4.4154 24 KVEC( 20) = -4 -4 -4 4.6118 8 KVEC( 21) = -1 -5 -5 4.7537 24 KVEC( 22) = -1 -1 -7 4.7537 24 KVEC( 23) = 0 -4 -6 4.8001 24 KVEC( 24) = -2 -4 -6 4.9813 48 KVEC( 25) = -3 -5 -5 5.1129 24 KVEC( 26) = -1 -3 -7 5.1129 48 KVEC( 27) = 0 0 -8 5.3252 6 KVEC( 28) = -3 -3 -7 5.4486 24 KVEC( 29) = -4 -4 -6 5.4891 24 KVEC( 30) = 0 -2 -8 5.4891 24 KVEC( 31) = 0 -6 -6 5.6482 12 KVEC( 32) = -2 -2 -8 5.6482 24 KVEC( 33) = -1 -5 -7 5.7647 48 KVEC( 34) = -5 -5 -5 5.7647 8 KVEC( 35) = -2 -6 -6 5.8030 24 KVEC( 36) = 0 -4 -8 5.9537 24 KVEC( 37) = -3 -5 -7 6.0644 48 KVEC( 38) = -1 -1 -9 6.0644 24 KVEC( 39) = -2 -4 -8 6.1008 48 KVEC( 40) = -4 -6 -6 6.2443 24 KVEC( 41) = -1 -3 -9 6.3499 48 KVEC( 42) = -4 -4 -8 6.5220 24 KVEC( 43) = -1 -7 -7 6.6231 24 KVEC( 44) = -5 -5 -7 6.6231 24 KVEC( 45) = -3 -3 -9 6.6231 24 KVEC( 46) = 0 -6 -8 6.6565 24 KVEC( 47) = 0 0 -10 6.6565 6 KVEC( 48) = -2 -6 -8 6.7883 48 KVEC( 49) = 0 -2 -10 6.7883 24 KVEC( 50) = -3 -7 -7 6.8855 24 KVEC( 51) = -1 -5 -9 6.8855 48 KVEC( 52) = -6 -6 -6 6.9176 8 KVEC( 53) = -2 -2 -10 6.9176 24 KVEC( 54) = -3 -5 -9 7.1383 48 KVEC( 55) = -4 -6 -8 7.1693 48 KVEC( 56) = 0 -4 -10 7.1693 24 KVEC( 57) = -2 -4 -10 7.2918 48 KVEC( 58) = -5 -7 -7 7.3824 24 KVEC( 59) = -1 -1 -11 7.3824 24 KVEC( 60) = 0 -8 -8 7.5310 12 KVEC( 61) = -1 -7 -9 7.6187 48 KVEC( 62) = -5 -5 -9 7.6187 24 KVEC( 63) = -1 -3 -11 7.6187 48 KVEC( 64) = -2 -8 -8 7.6477 24 KVEC( 65) = -4 -4 -10 7.6477 24 KVEC( 66) = 0 -6 -10 7.7627 24 KVEC( 67) = -6 -6 -8 7.7627 24 KVEC( 68) = -3 -7 -9 7.8479 48 KVEC( 69) = -3 -3 -11 7.8479 24 KVEC( 70) = -2 -6 -10 7.8761 48 KVEC( 71) = -4 -8 -8 7.9878 24 KVEC( 72) = 0 0 -12 7.9878 6 KVEC( 73) = -1 -5 -11 8.0706 48 KVEC( 74) = -7 -7 -7 8.0706 8 KVEC( 75) = 0 -2 -12 8.0980 24 KVEC( 76) = -4 -6 -10 8.2067 48 KVEC( 77) = -2 -2 -12 8.2067 24 KVEC( 78) = -5 -7 -9 8.2873 48 KVEC( 79) = -3 -5 -11 8.2873 48 KVEC( 80) = 0 -4 -12 8.4199 24 KVEC( 81) = -1 -9 -9 8.4984 24 KVEC( 82) = 0 -8 -10 8.5245 24 KVEC( 83) = -6 -8 -8 8.5245 24 KVEC( 84) = -2 -4 -12 8.5245 48 KVEC( 85) = -2 -8 -10 8.6278 48 KVEC( 86) = -3 -9 -9 8.7045 24 KVEC( 87) = -1 -7 -11 8.7045 48 KVEC( 88) = -5 -5 -11 8.7045 24 KVEC( 89) = -1 -1 -13 8.7045 24 KVEC( 90) = -6 -6 -10 8.7299 24 KVEC( 91) = -4 -4 -12 8.8308 24 KVEC( 92) = -3 -7 -11 8.9058 48 KVEC( 93) = -7 -7 -9 8.9058 24 KVEC( 94) = -1 -3 -13 8.9058 48 KVEC( 95) = -4 -8 -10 8.9306 48 KVEC( 96) = 0 -6 -12 8.9306 24 KVEC( 97) = -2 -6 -12 9.0293 48 KVEC( 98) = -5 -9 -9 9.1026 24 KVEC( 99) = -3 -3 -13 9.1026 24 KVEC( 100) = -8 -8 -8 9.2235 8 KVEC( 101) = -5 -7 -11 9.2953 48 KVEC( 102) = -1 -5 -13 9.2953 48 KVEC( 103) = -4 -6 -12 9.3191 48 KVEC( 104) = 0 0 -14 9.3191 6 KVEC( 105) = 0 -10 -10 9.4137 12 KVEC( 106) = -6 -8 -10 9.4137 48 KVEC( 107) = 0 -2 -14 9.4137 24 KVEC( 108) = -1 -9 -11 9.4840 48 KVEC( 109) = -3 -5 -13 9.4840 48 KVEC( 110) = -2 -10 -10 9.5074 24 KVEC( 111) = -2 -2 -14 9.5074 24 KVEC( 112) = 0 -8 -12 9.6001 24 KVEC( 113) = -3 -9 -11 9.6691 48 KVEC( 114) = -7 -9 -9 9.6691 24 KVEC( 115) = -2 -8 -12 9.6920 48 KVEC( 116) = 0 -4 -14 9.6920 24 KVEC( 117) = -4 -10 -10 9.7830 24 KVEC( 118) = -6 -6 -12 9.7830 24 KVEC( 119) = -2 -4 -14 9.7830 48 KVEC( 120) = -1 -7 -13 9.8507 48 KVEC( 121) = -7 -7 -11 9.8507 24 KVEC( 122) = -5 -5 -13 9.8507 24 KVEC( 123) = -4 -8 -12 9.9625 48 KVEC( 124) = -5 -9 -11 10.0290 48 KVEC( 125) = -3 -7 -13 10.0290 48 KVEC( 126) = -1 -1 -15 10.0290 24 KVEC( 127) = -8 -8 -10 10.0511 24 KVEC( 128) = -4 -4 -14 10.0511 24 KVEC( 129) = 0 -6 -14 10.1389 24 KVEC( 130) = -1 -3 -15 10.2042 48 KVEC( 131) = -6 -10 -10 10.2259 24 KVEC( 132) = -2 -6 -14 10.2259 48 KVEC( 133) = -1 -11 -11 10.3764 24 KVEC( 134) = -5 -7 -13 10.3764 48 KVEC( 135) = -9 -9 -9 10.3764 8 KVEC( 136) = -3 -3 -15 10.3764 24 KVEC( 137) = 0 -10 -12 10.3978 24 KVEC( 138) = -6 -8 -12 10.3978 48 KVEC( 139) = -2 -10 -12 10.4827 48 KVEC( 140) = -4 -6 -14 10.4827 48 KVEC( 141) = -3 -11 -11 10.5459 24 KVEC( 142) = -1 -9 -13 10.5459 48 KVEC( 143) = -7 -9 -11 10.5459 48 KVEC( 144) = -1 -5 -15 10.5459 48 KVEC( 145) = 0 0 -16 10.6504 6 KVEC( 146) = -3 -9 -13 10.7126 48 KVEC( 147) = -3 -5 -15 10.7126 48 KVEC( 148) = -4 -10 -12 10.7333 48 KVEC( 149) = 0 -8 -14 10.7333 24 KVEC( 150) = 0 -2 -16 10.7333 24 KVEC( 151) = -2 -8 -14 10.8155 48 KVEC( 152) = -8 -10 -10 10.8155 24 KVEC( 153) = -2 -2 -16 10.8155 24 KVEC( 154) = -5 -11 -11 10.8768 24 KVEC( 155) = -7 -7 -13 10.8768 24 KVEC( 156) = -6 -6 -14 10.8971 24 KVEC( 157) = -8 -8 -12 10.9782 24 KVEC( 158) = 0 -4 -16 10.9782 24 KVEC( 159) = -5 -9 -13 11.0385 48 KVEC( 160) = -1 -7 -15 11.0385 48 KVEC( 161) = -5 -5 -15 11.0385 24 KVEC( 162) = -4 -8 -14 11.0586 48 KVEC( 163) = -2 -4 -16 11.0586 48 KVEC( 164) = -6 -10 -12 11.1384 48 KVEC( 165) = -3 -7 -15 11.1980 48 KVEC( 166) = -9 -9 -11 11.1980 24 KVEC( 167) = -4 -4 -16 11.2964 24 KVEC( 168) = 12 0 -12 11.2964 12 KVEC( 169) = -7 -11 -11 11.3551 24 KVEC( 170) = -1 -1 -17 11.3551 24 KVEC( 171) = 11 -1 -13 11.3551 48 KVEC( 172) = 0 -6 -16 11.3746 24 KVEC( 173) = 12 -2 -12 11.3746 24 KVEC( 174) = -6 -8 -14 11.4523 48 KVEC( 175) = -2 -6 -16 11.4523 48 KVEC( 176) = 10 0 -14 11.4523 24 KVEC( 177) = -7 -9 -13 11.5101 48 KVEC( 178) = -5 -7 -15 11.5101 48 KVEC( 179) = -1 -3 -17 11.5101 48 KVEC( 180) = 11 -3 -13 11.5101 48 KVEC( 181) = -10 -10 -10 11.5294 8 KVEC( 182) = 10 -2 -14 11.5294 48 KVEC( 183) = 12 -4 -12 11.6060 24 KVEC( 184) = -3 -3 -17 11.6631 24 KVEC( 185) = 9 -1 -15 11.6631 48 KVEC( 186) = -8 -10 -12 11.6821 48 KVEC( 187) = -4 -6 -16 11.6821 48 KVEC( 188) = 10 -4 -14 11.7577 48 KVEC( 189) = -1 -5 -17 11.8141 48 KVEC( 190) = 9 -3 -15 11.8141 48 KVEC( 191) = 11 -5 -13 11.8141 48 KVEC( 192) = 8 0 -16 11.9075 24 KVEC( 193) = -7 -7 -15 11.9632 24 KVEC( 194) = -9 -11 -11 11.9632 24 KVEC( 195) = -3 -5 -17 11.9632 48 KVEC( 196) = -8 -8 -14 11.9817 24 KVEC( 197) = 0 0 -18 11.9817 6 KVEC( 198) = 8 -2 -16 11.9817 48 KVEC( 199) = 12 -6 -12 11.9817 24 SIZE INCLUDING STAR MEMBERS = 6183 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 FERMI ENERGY AT 0.875113698208778 SUM RULE OF TETRAHEDRON INTEGRATION CHECKED call eweigh... k-pnt spin band energy old/new occ. 1 1 19 0.880574 0.000798/ 0.000488 1 1 19 0.880574 0.000798/ 0.000488 1 1 19 0.880574 0.000178/ 0.000488 1 1 19 0.880574 0.000178/ 0.000488 number of occupied bands: 24 highest energy: 0.880573865100717 Bandranges (emin - emax) and occupancy: band 1 -2.6592439882 -2.6504479141 0.100000D+01 band 2 -2.6592439882 -2.6504479141 0.100000D+01 band 3 -1.1956899281 -1.1692406929 0.100000D+01 band 4 -1.1956899281 -1.1692406929 0.100000D+01 band 5 -0.4913052638 -0.3305405572 0.100000D+01 band 6 -0.4913052638 -0.3305405572 0.100000D+01 band 7 -0.4252172151 -0.3305405490 0.100000D+01 band 8 -0.4252172151 -0.3305405490 0.100000D+01 band 9 -0.1936601128 0.0062963574 0.100000D+01 band 10 -0.1936601128 0.0062963574 0.100000D+01 band 11 0.4541831512 0.6512687703 0.100000D+01 band 12 0.4541831512 0.6512687703 0.100000D+01 band 13 0.5852517266 0.6930434804 0.100000D+01 band 14 0.5852517266 0.6930434804 0.100000D+01 band 15 0.5911486277 0.7647603622 0.100000D+01 band 16 0.5911486277 0.7647603622 0.100000D+01 band 17 0.7784831461 0.7976466995 0.100000D+01 band 18 0.7784831461 0.7976466995 0.100000D+01 band 19 0.7976139369 0.8805738647 0.999552D+00 band 20 0.7976139369 0.8805738647 0.999552D+00 band 21 0.8057308134 0.8805738651 0.999294D+00 band 22 0.8057308134 0.8805738651 0.999294D+00 band 23 0.8745288287 0.8911341581 0.115715D-02 band 24 0.8745288287 0.8911341581 0.115715D-02 band 25 0.8884506127 1.0012407869 0.000000D+00 band 26 0.8884506127 1.0012407869 0.000000D+00 band 27 0.8932758925 1.0012407882 0.000000D+00 band 28 0.8932758925 1.0012407882 0.000000D+00 band 29 0.9151483050 1.0087613422 0.000000D+00 band 30 0.9151483050 1.0087613422 0.000000D+00 band 31 0.9872228168 1.2026880116 0.000000D+00 band 32 0.9872228168 1.2026880116 0.000000D+00 band 33 1.0172411137 1.3588830408 0.000000D+00 band 34 1.0172411137 1.3588830408 0.000000D+00 band 35 1.0232878317 1.4318361829 0.000000D+00 band 36 1.0232878317 1.4318361829 0.000000D+00 band 37 1.0489504942 1.5339178021 0.000000D+00 band 38 1.0489504942 1.5339178021 0.000000D+00 band 39 1.2288247290 1.6896677827 0.000000D+00 band 40 1.2288247290 1.6896677827 0.000000D+00 band 41 1.2288247292 1.7180061500 0.000000D+00 band 42 1.2288247292 1.7180061500 0.000000D+00 band 43 1.6456762067 2.0262892485 0.000000D+00 band 44 1.6456762067 2.0262892485 0.000000D+00 band 45 1.9131980294 2.4840577828 0.000000D+00 band 46 1.9131980294 2.4840577828 0.000000D+00 band 47 1.9956230851 2.4989209556 0.000000D+00 band 48 1.9956230851 2.4989209556 0.000000D+00 band 49 2.2130291909 2.4829693596 0.000000D+00 band 50 2.2130291909 2.4829693596 0.000000D+00 band 51 2.4072578092 2.4956952692 0.000000D+00 band 52 2.4072578092 2.4956952692 0.000000D+00 band 53 2.4668243048 2.4855473364 0.000000D+00 band 54 2.4668243048 2.4855473364 0.000000D+00 eseper below EF 0.500000000000000 eseper minimum gap 5.000000000000000E-002 Energy to separate semicore and valence states: 0.404183151186016 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.87511 wmist 44.0000130402739 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 -0.54 0.59 0.61 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 0.565129E+00 0.346923E+00 -0.105440E-01 -0.291870E+00 0.369174E-01 6 6 6 0 0.565129E+00 0.346923E+00 -0.105440E-01 -0.291870E+00 0.369174E-01 6 6 6 1 0.198316E+00 -0.282287E+00 -0.284364E+00 -0.408568E+00 0.135315E+00 4 4 4 1 0.198316E+00 -0.282287E+00 -0.284364E+00 -0.408568E+00 0.135315E+00 4 4 4 2 -0.471024E+00 0.391464E-03 0.128266E+00 0.342340E+00 0.257411E-01 3 3 3 2 -0.471024E+00 0.391464E-03 0.128266E+00 0.342340E+00 0.257411E-01 3 3 3 3 -0.257438E+00 0.964376E-03 0.502536E+00 0.624792E+00 0.527902E+00 1 1 1 3 -0.257438E+00 0.964376E-03 0.502536E+00 0.624792E+00 0.527902E+00 1 1 1 4 0.774905E+00 0.105087E+01 -0.502442E-01 -0.276275E+00 0.342017E-02 0 0 0 4 0.774905E+00 0.105087E+01 -0.502442E-01 -0.276275E+00 0.342017E-02 0 0 0 5 0.875912E+00 0.160272E+01 -0.343554E-01 -0.246993E+00 0.122279E-02 0 0 0 5 0.875912E+00 0.160272E+01 -0.343554E-01 -0.246993E+00 0.122279E-02 0 0 0 6 0.956432E+00 0.217111E+01 -0.265975E-01 -0.229000E+00 0.625157E-03 0 0 0 6 0.956432E+00 0.217111E+01 -0.265975E-01 -0.229000E+00 0.625157E-03 0 0 0 7 0.102731E+01 0.277000E+01 -0.216586E-01 -0.215384E+00 0.365941E-03 0 0 0 7 0.102731E+01 0.277000E+01 -0.216586E-01 -0.215384E+00 0.365941E-03 0 0 0 8 0.109197E+01 0.340181E+01 -0.181834E-01 -0.204328E+00 0.232094E-03 0 0 0 8 0.109197E+01 0.340181E+01 -0.181834E-01 -0.204328E+00 0.232094E-03 0 0 0 0 -0.118505E+00 0.173414E+00 0 5 0 LO COEFFICIENT: l,A,B,C 0 0.09665 5.18020 0.00000 LO COEFFICIENT: l,A,B,C 0 0.19430 0.00000 0.92656 1 -0.602489E-01 -0.561470E+00 0 5 0 1 0.158855E+00 -0.254675E+00 0** 0 LO COEFFICIENT: l,A,B,C 1 0.96863 0.67553 0.00000 LO COEFFICIENT: l,A,B,C 1 0.23548 0.00000 0.77510 LO COEFFICIENT: l,A,B,C 1 3.06272 0.00000 -3.82354 LO COEFFICIENT: l,A,B,C 2 0.86158 3.16393 0.00000 LO COEFFICIENT: l,A,B,C 3 0.93719 0.48010 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: 13.885095 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0674 5.5531 0.6150 5.6408 0.0000 0.0000 0.0000 0.2987 0.3163 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: 1.9800 -2.6318 5.3100 -0.6643 0.0387 -0.1352 0.0146 -0.1037 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: 0.0874 0.5481 0.2431 0.6731 0.5763 0.6742 5.6262 0.7889 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 NOT EQUIV ATOM N 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: 0.500 0.500 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 N ENERGY PARAMETERS ARE -0.14 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 -0.231756E+00 0.271844E+00 0.377918E+00 0.448215E+00 0.209208E+00 1 1 1 0 -0.231756E+00 0.271844E+00 0.377918E+00 0.448215E+00 0.209208E+00 1 1 1 1 0.406764E+00 -0.724411E-01 -0.298540E+00 -0.454788E+00 0.147386E+00 0 0 0 1 0.406764E+00 -0.724411E-01 -0.298540E+00 -0.454788E+00 0.147386E+00 0 0 0 2 0.766578E+00 0.600567E+00 -0.750464E-01 -0.328318E+00 0.620616E-02 0 0 0 2 0.766578E+00 0.600567E+00 -0.750464E-01 -0.328318E+00 0.620616E-02 0 0 0 3 0.898424E+00 0.115918E+01 -0.485726E-01 -0.292636E+00 0.205184E-02 0 0 0 3 0.898424E+00 0.115918E+01 -0.485726E-01 -0.292636E+00 0.205184E-02 0 0 0 4 0.100370E+01 0.177254E+01 -0.358706E-01 -0.269189E+00 0.944986E-03 0 0 0 4 0.100370E+01 0.177254E+01 -0.358706E-01 -0.269189E+00 0.944986E-03 0 0 0 5 0.109620E+01 0.244680E+01 -0.281418E-01 -0.251279E+00 0.507063E-03 0 0 0 5 0.109620E+01 0.244680E+01 -0.281418E-01 -0.251279E+00 0.507063E-03 0 0 0 6 0.118039E+01 0.317977E+01 -0.229207E-01 -0.236761E+00 0.299076E-03 0 0 0 6 0.118039E+01 0.317977E+01 -0.229207E-01 -0.236761E+00 0.299076E-03 0 0 0 7 0.125843E+01 0.396824E+01 -0.191669E-01 -0.224597E+00 0.188568E-03 0 0 0 7 0.125843E+01 0.396824E+01 -0.191669E-01 -0.224597E+00 0.188568E-03 0 0 0 8 0.133160E+01 0.480910E+01 -0.163500E-01 -0.214176E+00 0.125046E-03 0 0 0 8 0.133160E+01 0.480910E+01 -0.163500E-01 -0.214176E+00 0.125046E-03 0 0 0 0 0.320166E-01 0.504825E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.96284 0.59046 0.00000 LO COEFFICIENT: l,A,B,C 0 0.12206 0.00000 0.88357 LO COEFFICIENT: l,A,B,C 1 0.88610 1.20732 0.00000 atom 2 ncomu 0 lmmax 5 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 0 TOTAL CHARGE INSIDE SPHERE 2: 5.494131 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7507 3.6270 0.0868 0.0216 0.0000 0.0000 0.0000 0.0348 0.0520 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: 1.7277 -0.1438 0.0985 -0.4667 0.0261 -0.5606 0.0087 -0.6470 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: 0.0231 0.6513 3.5284 0.6253 0.0607 0.7865 0.0130 0.7646 atpar (cpu,wall): 0.0 0.0 readvec (cpu,wall): 0.1 0.1 readvec, read only (cpu,wall): 0.1 0.1 blocked loop (cpu): 0.2 0.2 reduced (cpu): 0.0 0.0 ilm-tot loop (cpu): 0.2 0.3 ilm-1 loop (cpu): 0.1 ilm-2 loop (cpu): 0.1 ilm-3 loop (cpu): 0.0 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 VALENCE CHARGE INSIDE UNIT CELL = 22.000007 SUM OF EIGENVALUES: -0.941011 QTL-B VALUE .EQ. 2.65518 in Band of energy 0.88057 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 259 30 30 30 FORCE-CALCULATION: F 199 FOURIER COEFFICIENTS CALCULATED LARGEST COMPONENTS: 7 7 7 =====>>> CPU TIME SUMMARY TOTAL : 2.1 ... 100. PERCENT PART FERMI : 0.1 ... 2. PERCENT PART CLM : 0.5 ... 26. PERCENT PART FOURIR : 1.5 ... 72. PERCENT =====>>> WALL TIME SUMMARY TOTAL : 2.2 ... 100. PERCENT PART FERMI : 0.1 ... 2. PERCENT PART CLM : 0.6 ... 27. PERCENT PART FOURIR : 1.6 ... 70. PERCENT