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 = AmC-PM LATTICE = F LATTICE CONSTANTS ARE = 9.4864290 9.4864290 9.4864290 NUMBER OF ATOMS IN UNITCELL = 2 MODE OF CALCULATION IS = RELA TYPE OF COORDINATES IN DSPLIT= generate new recprlist KXMAX,KYMAX,KZMAX 11 11 11 201 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 201 KVEC( 1) = 0 0 0 0.0000 1 KVEC( 2) = -1 -1 -1 1.1472 8 KVEC( 3) = 0 0 -2 1.3247 6 KVEC( 4) = 0 -2 -2 1.8734 12 KVEC( 5) = -1 -1 -3 2.1967 24 KVEC( 6) = -2 -2 -2 2.2944 8 KVEC( 7) = 0 0 -4 2.6493 6 KVEC( 8) = -1 -3 -3 2.8870 24 KVEC( 9) = 0 -2 -4 2.9620 24 KVEC( 10) = -2 -2 -4 3.2448 24 KVEC( 11) = -3 -3 -3 3.4416 8 KVEC( 12) = -1 -1 -5 3.4416 24 KVEC( 13) = 0 -4 -4 3.7467 12 KVEC( 14) = -1 -3 -5 3.9184 48 KVEC( 15) = -2 -4 -4 3.9740 24 KVEC( 16) = 0 0 -6 3.9740 6 KVEC( 17) = 0 -2 -6 4.1890 24 KVEC( 18) = -3 -3 -5 4.3432 24 KVEC( 19) = -2 -2 -6 4.3934 24 KVEC( 20) = -4 -4 -4 4.5888 8 KVEC( 21) = -1 -5 -5 4.7300 24 KVEC( 22) = -1 -1 -7 4.7300 24 KVEC( 23) = 0 -4 -6 4.7762 24 KVEC( 24) = -2 -4 -6 4.9565 48 KVEC( 25) = -3 -5 -5 5.0875 24 KVEC( 26) = -1 -3 -7 5.0875 48 KVEC( 27) = 0 0 -8 5.2987 6 KVEC( 28) = -3 -3 -7 5.4214 24 KVEC( 29) = -4 -4 -6 5.4617 24 KVEC( 30) = 0 -2 -8 5.4617 24 KVEC( 31) = 0 -6 -6 5.6201 12 KVEC( 32) = -2 -2 -8 5.6201 24 KVEC( 33) = -1 -5 -7 5.7360 48 KVEC( 34) = -5 -5 -5 5.7360 8 KVEC( 35) = -2 -6 -6 5.7741 24 KVEC( 36) = 0 -4 -8 5.9241 24 KVEC( 37) = -3 -5 -7 6.0342 48 KVEC( 38) = -1 -1 -9 6.0342 24 KVEC( 39) = -2 -4 -8 6.0704 48 KVEC( 40) = -4 -6 -6 6.2132 24 KVEC( 41) = -1 -3 -9 6.3183 48 KVEC( 42) = -4 -4 -8 6.4895 24 KVEC( 43) = -1 -7 -7 6.5901 24 KVEC( 44) = -5 -5 -7 6.5901 24 KVEC( 45) = -3 -3 -9 6.5901 24 KVEC( 46) = 0 -6 -8 6.6233 24 KVEC( 47) = 0 0 -10 6.6233 6 KVEC( 48) = -2 -6 -8 6.7545 48 KVEC( 49) = 0 -2 -10 6.7545 24 KVEC( 50) = -3 -7 -7 6.8512 24 KVEC( 51) = -1 -5 -9 6.8512 48 KVEC( 52) = -6 -6 -6 6.8832 8 KVEC( 53) = -2 -2 -10 6.8832 24 KVEC( 54) = -3 -5 -9 7.1027 48 KVEC( 55) = -4 -6 -8 7.1336 48 KVEC( 56) = 0 -4 -10 7.1336 24 KVEC( 57) = -2 -4 -10 7.2555 48 KVEC( 58) = -5 -7 -7 7.3456 24 KVEC( 59) = -1 -1 -11 7.3456 24 KVEC( 60) = 0 -8 -8 7.4935 12 KVEC( 61) = -1 -7 -9 7.5808 48 KVEC( 62) = -5 -5 -9 7.5808 24 KVEC( 63) = -1 -3 -11 7.5808 48 KVEC( 64) = -2 -8 -8 7.6096 24 KVEC( 65) = -4 -4 -10 7.6096 24 KVEC( 66) = 0 -6 -10 7.7241 24 KVEC( 67) = -6 -6 -8 7.7241 24 KVEC( 68) = -3 -7 -9 7.8088 48 KVEC( 69) = -3 -3 -11 7.8088 24 KVEC( 70) = -2 -6 -10 7.8368 48 KVEC( 71) = -4 -8 -8 7.9480 24 KVEC( 72) = 0 0 -12 7.9480 6 KVEC( 73) = -1 -5 -11 8.0304 48 KVEC( 74) = -7 -7 -7 8.0304 8 KVEC( 75) = 0 -2 -12 8.0576 24 KVEC( 76) = -4 -6 -10 8.1658 48 KVEC( 77) = -2 -2 -12 8.1658 24 KVEC( 78) = -5 -7 -9 8.2460 48 KVEC( 79) = -3 -5 -11 8.2460 48 KVEC( 80) = 0 -4 -12 8.3779 24 KVEC( 81) = -1 -9 -9 8.4561 24 KVEC( 82) = 0 -8 -10 8.4820 24 KVEC( 83) = -6 -8 -8 8.4820 24 KVEC( 84) = -2 -4 -12 8.4820 48 KVEC( 85) = -2 -8 -10 8.5848 48 KVEC( 86) = -3 -9 -9 8.6611 24 KVEC( 87) = -1 -7 -11 8.6611 48 KVEC( 88) = -5 -5 -11 8.6611 24 KVEC( 89) = -1 -1 -13 8.6611 24 KVEC( 90) = -6 -6 -10 8.6864 24 KVEC( 91) = -4 -4 -12 8.7869 24 KVEC( 92) = -3 -7 -11 8.8614 48 KVEC( 93) = -7 -7 -9 8.8614 24 KVEC( 94) = -1 -3 -13 8.8614 48 KVEC( 95) = -4 -8 -10 8.8861 48 KVEC( 96) = 0 -6 -12 8.8861 24 KVEC( 97) = -2 -6 -12 8.9843 48 KVEC( 98) = -5 -9 -9 9.0573 24 KVEC( 99) = -3 -3 -13 9.0573 24 KVEC( 100) = -8 -8 -8 9.1776 8 KVEC( 101) = -5 -7 -11 9.2490 48 KVEC( 102) = -1 -5 -13 9.2490 48 KVEC( 103) = -4 -6 -12 9.2727 48 KVEC( 104) = 0 0 -14 9.2727 6 KVEC( 105) = 0 -10 -10 9.3668 12 KVEC( 106) = -6 -8 -10 9.3668 48 KVEC( 107) = 0 -2 -14 9.3668 24 KVEC( 108) = -1 -9 -11 9.4368 48 KVEC( 109) = -3 -5 -13 9.4368 48 KVEC( 110) = -2 -10 -10 9.4600 24 KVEC( 111) = -2 -2 -14 9.4600 24 KVEC( 112) = 0 -8 -12 9.5523 24 KVEC( 113) = -3 -9 -11 9.6210 48 KVEC( 114) = -7 -9 -9 9.6210 24 KVEC( 115) = -2 -8 -12 9.6437 48 KVEC( 116) = 0 -4 -14 9.6437 24 KVEC( 117) = -4 -10 -10 9.7343 24 KVEC( 118) = -6 -6 -12 9.7343 24 KVEC( 119) = -2 -4 -14 9.7343 48 KVEC( 120) = -1 -7 -13 9.8016 48 KVEC( 121) = -7 -7 -11 9.8016 24 KVEC( 122) = -5 -5 -13 9.8016 24 KVEC( 123) = -4 -8 -12 9.9129 48 KVEC( 124) = -5 -9 -11 9.9791 48 KVEC( 125) = -3 -7 -13 9.9791 48 KVEC( 126) = -1 -1 -15 9.9791 24 KVEC( 127) = -8 -8 -10 10.0010 24 KVEC( 128) = -4 -4 -14 10.0010 24 KVEC( 129) = 0 -6 -14 10.0884 24 KVEC( 130) = -1 -3 -15 10.1534 48 KVEC( 131) = -6 -10 -10 10.1750 24 KVEC( 132) = -2 -6 -14 10.1750 48 KVEC( 133) = -1 -11 -11 10.3248 24 KVEC( 134) = -5 -7 -13 10.3248 48 KVEC( 135) = -9 -9 -9 10.3248 8 KVEC( 136) = -3 -3 -15 10.3248 24 KVEC( 137) = 0 -10 -12 10.3460 24 KVEC( 138) = -6 -8 -12 10.3460 48 KVEC( 139) = -2 -10 -12 10.4304 48 KVEC( 140) = -4 -6 -14 10.4304 48 KVEC( 141) = -3 -11 -11 10.4933 24 KVEC( 142) = -1 -9 -13 10.4933 48 KVEC( 143) = -7 -9 -11 10.4933 48 KVEC( 144) = -1 -5 -15 10.4933 48 KVEC( 145) = 0 0 -16 10.5973 6 KVEC( 146) = -3 -9 -13 10.6593 48 KVEC( 147) = -3 -5 -15 10.6593 48 KVEC( 148) = -4 -10 -12 10.6798 48 KVEC( 149) = 0 -8 -14 10.6798 24 KVEC( 150) = 0 -2 -16 10.6798 24 KVEC( 151) = -2 -8 -14 10.7617 48 KVEC( 152) = -8 -10 -10 10.7617 24 KVEC( 153) = -2 -2 -16 10.7617 24 KVEC( 154) = -5 -11 -11 10.8226 24 KVEC( 155) = -7 -7 -13 10.8226 24 KVEC( 156) = -6 -6 -14 10.8429 24 KVEC( 157) = -8 -8 -12 10.9235 24 KVEC( 158) = 0 -4 -16 10.9235 24 KVEC( 159) = -5 -9 -13 10.9836 48 KVEC( 160) = -1 -7 -15 10.9836 48 KVEC( 161) = -5 -5 -15 10.9836 24 KVEC( 162) = -4 -8 -14 11.0035 48 KVEC( 163) = -2 -4 -16 11.0035 48 KVEC( 164) = -6 -10 -12 11.0830 48 KVEC( 165) = -3 -7 -15 11.1422 48 KVEC( 166) = -9 -9 -11 11.1422 24 KVEC( 167) = -4 -4 -16 11.2402 24 KVEC( 168) = 12 0 -12 11.2402 12 KVEC( 169) = -7 -11 -11 11.2986 24 KVEC( 170) = -1 -1 -17 11.2986 24 KVEC( 171) = 11 -1 -13 11.2986 48 KVEC( 172) = 0 -6 -16 11.3180 24 KVEC( 173) = 12 -2 -12 11.3180 24 KVEC( 174) = -6 -8 -14 11.3952 48 KVEC( 175) = -2 -6 -16 11.3952 48 KVEC( 176) = 10 0 -14 11.3952 24 KVEC( 177) = -7 -9 -13 11.4528 48 KVEC( 178) = -5 -7 -15 11.4528 48 KVEC( 179) = -1 -3 -17 11.4528 48 KVEC( 180) = 11 -3 -13 11.4528 48 KVEC( 181) = -10 -10 -10 11.4720 8 KVEC( 182) = 10 -2 -14 11.4720 48 KVEC( 183) = 12 -4 -12 11.5482 24 KVEC( 184) = -3 -3 -17 11.6050 24 KVEC( 185) = 9 -1 -15 11.6050 48 KVEC( 186) = -8 -10 -12 11.6239 48 KVEC( 187) = -4 -6 -16 11.6239 48 KVEC( 188) = 10 -4 -14 11.6992 48 KVEC( 189) = -1 -5 -17 11.7553 48 KVEC( 190) = 9 -3 -15 11.7553 48 KVEC( 191) = 11 -5 -13 11.7553 48 KVEC( 192) = 8 0 -16 11.8482 24 KVEC( 193) = -7 -7 -15 11.9036 24 KVEC( 194) = -9 -11 -11 11.9036 24 KVEC( 195) = -3 -5 -17 11.9036 48 KVEC( 196) = -8 -8 -14 11.9220 24 KVEC( 197) = 0 0 -18 11.9220 6 KVEC( 198) = 8 -2 -16 11.9220 48 KVEC( 199) = 12 -6 -12 11.9220 24 KVEC( 200) = -6 -6 -16 11.9954 24 KVEC( 201) = 0 -2 -18 11.9954 24 SIZE INCLUDING STAR MEMBERS = 6231 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 0.764105049799916 SUM RULE OF TETRAHEDRON INTEGRATION CHECKED call eweigh... number of occupied bands: 22 highest energy: 0.801379623328536 Bandranges (emin - emax) and occupancy: band 1 -2.7206654412 -2.7125480558 0.100000D+01 band 2 -2.7206654412 -2.7125480558 0.100000D+01 band 3 -1.2546673213 -1.2297904218 0.100000D+01 band 4 -1.2546673213 -1.2297904218 0.100000D+01 band 5 -0.5167421000 -0.3894418563 0.100000D+01 band 6 -0.5167421000 -0.3894418563 0.100000D+01 band 7 -0.4671150281 -0.3894418438 0.100000D+01 band 8 -0.4671150281 -0.3894418438 0.100000D+01 band 9 -0.0019125942 0.2526916082 0.100000D+01 band 10 -0.0019125942 0.2526916082 0.100000D+01 band 11 0.4443986858 0.6688075133 0.100000D+01 band 12 0.4443986858 0.6688075133 0.100000D+01 band 13 0.6091001246 0.6795513180 0.100000D+01 band 14 0.6091001246 0.6795513180 0.100000D+01 band 15 0.6176119943 0.7344494499 0.100000D+01 band 16 0.6176119943 0.7344494499 0.100000D+01 band 17 0.7174960702 0.7384120182 0.100000D+01 band 18 0.7174960702 0.7384120182 0.100000D+01 band 19 0.7323410816 0.8257022604 0.916042D+00 band 20 0.7323410816 0.8257022604 0.916042D+00 band 21 0.7449876795 0.8257022607 0.583958D+00 band 22 0.7449876795 0.8257022607 0.583958D+00 band 23 0.8149246187 0.8261139056 0.000000D+00 band 24 0.8149246187 0.8261139056 0.000000D+00 band 25 0.8253464358 0.9574919256 0.000000D+00 band 26 0.8253464358 0.9574919256 0.000000D+00 band 27 0.8289693108 0.9574919261 0.000000D+00 band 28 0.8289693108 0.9574919261 0.000000D+00 band 29 0.8525623873 0.9887182140 0.000000D+00 band 30 0.8525623873 0.9887182140 0.000000D+00 band 31 0.9581441556 1.2499042231 0.000000D+00 band 32 0.9581441556 1.2499042231 0.000000D+00 band 33 1.0227408440 1.3721618971 0.000000D+00 band 34 1.0227408440 1.3721618971 0.000000D+00 band 35 1.0365557695 1.4315281912 0.000000D+00 band 36 1.0365557695 1.4315281912 0.000000D+00 band 37 1.1568366507 1.5180047529 0.000000D+00 band 38 1.1568366507 1.5180047529 0.000000D+00 band 39 1.1568366509 1.7337315171 0.000000D+00 band 40 1.1568366509 1.7337315171 0.000000D+00 band 41 1.1699883983 1.7746267853 0.000000D+00 band 42 1.1699883983 1.7746267853 0.000000D+00 band 43 1.6492448720 1.9547953917 0.000000D+00 band 44 1.6492448720 1.9547953917 0.000000D+00 band 45 1.8683721202 2.3982364449 0.000000D+00 band 46 1.8683721202 2.3982364449 0.000000D+00 band 47 1.9011903864 2.4179562607 0.000000D+00 band 48 1.9011903864 2.4179562607 0.000000D+00 band 49 2.1242313213 2.3984076543 0.000000D+00 band 50 2.1242313213 2.3984076543 0.000000D+00 band 51 2.3108483372 2.4942854318 0.000000D+00 band 52 2.3108483372 2.4942854318 0.000000D+00 band 53 2.3809429585 2.4892023254 0.000000D+00 band 54 2.3809429585 2.4892023254 0.000000D+00 band 55 2.4401069277 2.4860784250 0.000000D+00 band 56 2.4401069277 2.4860784250 0.000000D+00 eseper below EF 0.500000000000000 eseper minimum gap 5.000000000000000E-002 Energy to separate semicore and valence states: 0.394398685806039 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.76411 wmist 41.9999999994629 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 0.54 0.77 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 0.562775E+00 0.321732E+00 -0.169088E-01 -0.293969E+00 0.341847E-01 6 6 6 0 0.562775E+00 0.321732E+00 -0.169088E-01 -0.293969E+00 0.341847E-01 6 6 6 1 0.195509E+00 -0.276756E+00 -0.287986E+00 -0.410766E+00 0.140582E+00 4 4 4 1 0.195509E+00 -0.276756E+00 -0.287986E+00 -0.410766E+00 0.140582E+00 4 4 4 2 -0.466776E+00 0.153881E-02 0.129508E+00 0.342377E+00 0.266216E-01 3 3 3 2 -0.466776E+00 0.153881E-02 0.129508E+00 0.342377E+00 0.266216E-01 3 3 3 3 -0.130895E+00 0.137614E+00 0.592028E+00 0.600330E+00 0.723443E+00 1 1 1 3 -0.130895E+00 0.137614E+00 0.592028E+00 0.600330E+00 0.723443E+00 1 1 1 4 0.768546E+00 0.103051E+01 -0.506184E-01 -0.276056E+00 0.352269E-02 0 0 0 4 0.768546E+00 0.103051E+01 -0.506184E-01 -0.276056E+00 0.352269E-02 0 0 0 5 0.869487E+00 0.157777E+01 -0.345309E-01 -0.246670E+00 0.125198E-02 0 0 0 5 0.869487E+00 0.157777E+01 -0.345309E-01 -0.246670E+00 0.125198E-02 0 0 0 6 0.949780E+00 0.214103E+01 -0.267099E-01 -0.228660E+00 0.638695E-03 0 0 0 6 0.949780E+00 0.214103E+01 -0.267099E-01 -0.228660E+00 0.638695E-03 0 0 0 7 0.102039E+01 0.273435E+01 -0.217392E-01 -0.215042E+00 0.373407E-03 0 0 0 7 0.102039E+01 0.273435E+01 -0.217392E-01 -0.215042E+00 0.373407E-03 0 0 0 8 0.108478E+01 0.336019E+01 -0.182450E-01 -0.203989E+00 0.236639E-03 0 0 0 8 0.108478E+01 0.336019E+01 -0.182450E-01 -0.203989E+00 0.236639E-03 0 0 0 0 -0.115847E+00 0.169100E+00 0 5 0 LO COEFFICIENT: l,A,B,C 0 0.16040 5.33856 0.00000 LO COEFFICIENT: l,A,B,C 0 0.19163 0.00000 0.93091 1 -0.846040E-01 -0.568513E+00 0 5 0 1 0.156313E+00 -0.248748E+00 0** 0 LO COEFFICIENT: l,A,B,C 1 0.96910 0.65790 0.00000 LO COEFFICIENT: l,A,B,C 1 0.30658 0.00000 0.70846 LO COEFFICIENT: l,A,B,C 1 3.04201 0.00000 -3.80480 LO COEFFICIENT: l,A,B,C 2 0.86200 3.10683 0.00000 LO COEFFICIENT: l,A,B,C 3 0.98277 0.21729 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: 13.914363 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0930 5.5565 0.7102 5.5468 0.0000 0.0000 0.0000 0.3800 0.3302 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: 1.9995 -2.6662 5.3419 -0.7176 0.0783 0.1121 0.0291 0.1428 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: 0.0935 0.5520 0.2145 0.6716 0.6319 0.6557 5.5176 0.7194 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 NOT EQUIV ATOM C 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 C ENERGY PARAMETERS ARE 0.21 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 -0.259517E+00 0.324742E+00 0.309208E+00 0.394942E+00 0.140193E+00 1 1 1 0 -0.259517E+00 0.324742E+00 0.309208E+00 0.394942E+00 0.140193E+00 1 1 1 1 0.441569E+00 -0.596096E-01 -0.245688E+00 -0.426356E+00 0.991800E-01 0 0 0 1 0.441569E+00 -0.596096E-01 -0.245688E+00 -0.426356E+00 0.991800E-01 0 0 0 2 0.748348E+00 0.552577E+00 -0.765990E-01 -0.327698E+00 0.661388E-02 0 0 0 2 0.748348E+00 0.552577E+00 -0.765990E-01 -0.327698E+00 0.661388E-02 0 0 0 3 0.880731E+00 0.110177E+01 -0.494506E-01 -0.292240E+00 0.219118E-02 0 0 0 3 0.880731E+00 0.110177E+01 -0.494506E-01 -0.292240E+00 0.219118E-02 0 0 0 4 0.986072E+00 0.170431E+01 -0.363848E-01 -0.268650E+00 0.100235E-02 0 0 0 4 0.986072E+00 0.170431E+01 -0.363848E-01 -0.268650E+00 0.100235E-02 0 0 0 5 0.107827E+01 0.236578E+01 -0.284743E-01 -0.250638E+00 0.534973E-03 0 0 0 5 0.107827E+01 0.236578E+01 -0.284743E-01 -0.250638E+00 0.534973E-03 0 0 0 6 0.116195E+01 0.308420E+01 -0.231528E-01 -0.236062E+00 0.314341E-03 0 0 0 6 0.116195E+01 0.308420E+01 -0.231528E-01 -0.236062E+00 0.314341E-03 0 0 0 7 0.123938E+01 0.385656E+01 -0.193386E-01 -0.223867E+00 0.197653E-03 0 0 0 7 0.123938E+01 0.385656E+01 -0.193386E-01 -0.223867E+00 0.197653E-03 0 0 0 8 0.131190E+01 0.467988E+01 -0.164828E-01 -0.213433E+00 0.130810E-03 0 0 0 8 0.131190E+01 0.467988E+01 -0.164828E-01 -0.213433E+00 0.130810E-03 0 0 0 0 -0.132034E+00 0.464931E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.95400 0.80069 0.00000 LO COEFFICIENT: l,A,B,C 0 1.01037 0.00000 -1.98592 LO COEFFICIENT: l,A,B,C 1 0.87027 1.56411 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: 4.276244 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5326 2.6286 0.0843 0.0221 0.0000 0.0000 0.0000 0.0358 0.0485 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: 1.4898 0.0922 0.1023 -0.4284 0.0276 -0.5868 0.0091 -0.6895 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: 0.0428 0.6247 2.5263 0.6328 0.0567 0.7268 0.0130 0.7063 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): 0.3 0.2 reduced (cpu): 0.0 0.0 ilm-tot loop (cpu): 0.2 0.3 ilm-1 loop (cpu): 0.0 ilm-2 loop (cpu): 0.1 ilm-3 loop (cpu): 0.1 write-clm (cpu,wall): 0.0 0.0 write-scf (cpu,wall): 0.0 0.0 write-efg (cpu,wakk): 0.0 0.0 write (cpu,wall): 0.0 0.0 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 21.000000 SUM OF EIGENVALUES: -1.985209 QTL-B VALUE .EQ. 3.79884 in Band of energy -2.71915 ATOM= 2 L= 0 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 201 FOURIER COEFFICIENTS CALCULATED LARGEST COMPONENTS: 7 7 7 =====>>> CPU TIME SUMMARY TOTAL : 2.1 ... 100. PERCENT PART FERMI : 0.1 ... 2. PERCENT PART CLM : 0.6 ... 27. PERCENT PART FOURIR : 1.5 ... 71. PERCENT =====>>> WALL TIME SUMMARY TOTAL : 2.2 ... 100. PERCENT PART FERMI : 0.1 ... 3. PERCENT PART CLM : 0.6 ... 28. PERCENT PART FOURIR : 1.5 ... 69. PERCENT