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 = CmN-PM LATTICE = F LATTICE CONSTANTS ARE = 9.5261130 9.5261130 9.5261130 NUMBER OF ATOMS IN UNITCELL = 2 MODE OF CALCULATION IS = RELA TYPE OF COORDINATES IN DSPLIT= generate new recprlist KXMAX,KYMAX,KZMAX 11 11 11 203 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 203 KVEC( 1) = 0 0 0 0.0000 1 KVEC( 2) = -1 -1 -1 1.1424 8 KVEC( 3) = 0 0 -2 1.3191 6 KVEC( 4) = 0 -2 -2 1.8656 12 KVEC( 5) = -1 -1 -3 2.1876 24 KVEC( 6) = -2 -2 -2 2.2848 8 KVEC( 7) = 0 0 -4 2.6383 6 KVEC( 8) = -1 -3 -3 2.8750 24 KVEC( 9) = 0 -2 -4 2.9497 24 KVEC( 10) = -2 -2 -4 3.2312 24 KVEC( 11) = -3 -3 -3 3.4273 8 KVEC( 12) = -1 -1 -5 3.4273 24 KVEC( 13) = 0 -4 -4 3.7311 12 KVEC( 14) = -1 -3 -5 3.9021 48 KVEC( 15) = -2 -4 -4 3.9574 24 KVEC( 16) = 0 0 -6 3.9574 6 KVEC( 17) = 0 -2 -6 4.1715 24 KVEC( 18) = -3 -3 -5 4.3251 24 KVEC( 19) = -2 -2 -6 4.3751 24 KVEC( 20) = -4 -4 -4 4.5697 8 KVEC( 21) = -1 -5 -5 4.7103 24 KVEC( 22) = -1 -1 -7 4.7103 24 KVEC( 23) = 0 -4 -6 4.7563 24 KVEC( 24) = -2 -4 -6 4.9358 48 KVEC( 25) = -3 -5 -5 5.0663 24 KVEC( 26) = -1 -3 -7 5.0663 48 KVEC( 27) = 0 0 -8 5.2766 6 KVEC( 28) = -3 -3 -7 5.3989 24 KVEC( 29) = -4 -4 -6 5.4390 24 KVEC( 30) = 0 -2 -8 5.4390 24 KVEC( 31) = 0 -6 -6 5.5967 12 KVEC( 32) = -2 -2 -8 5.5967 24 KVEC( 33) = -1 -5 -7 5.7121 48 KVEC( 34) = -5 -5 -5 5.7121 8 KVEC( 35) = -2 -6 -6 5.7500 24 KVEC( 36) = 0 -4 -8 5.8994 24 KVEC( 37) = -3 -5 -7 6.0090 48 KVEC( 38) = -1 -1 -9 6.0090 24 KVEC( 39) = -2 -4 -8 6.0451 48 KVEC( 40) = -4 -6 -6 6.1874 24 KVEC( 41) = -1 -3 -9 6.2919 48 KVEC( 42) = -4 -4 -8 6.4625 24 KVEC( 43) = -1 -7 -7 6.5627 24 KVEC( 44) = -5 -5 -7 6.5627 24 KVEC( 45) = -3 -3 -9 6.5627 24 KVEC( 46) = 0 -6 -8 6.5957 24 KVEC( 47) = 0 0 -10 6.5957 6 KVEC( 48) = -2 -6 -8 6.7264 48 KVEC( 49) = 0 -2 -10 6.7264 24 KVEC( 50) = -3 -7 -7 6.8227 24 KVEC( 51) = -1 -5 -9 6.8227 48 KVEC( 52) = -6 -6 -6 6.8545 8 KVEC( 53) = -2 -2 -10 6.8545 24 KVEC( 54) = -3 -5 -9 7.0732 48 KVEC( 55) = -4 -6 -8 7.1038 48 KVEC( 56) = 0 -4 -10 7.1038 24 KVEC( 57) = -2 -4 -10 7.2253 48 KVEC( 58) = -5 -7 -7 7.3150 24 KVEC( 59) = -1 -1 -11 7.3150 24 KVEC( 60) = 0 -8 -8 7.4622 12 KVEC( 61) = -1 -7 -9 7.5492 48 KVEC( 62) = -5 -5 -9 7.5492 24 KVEC( 63) = -1 -3 -11 7.5492 48 KVEC( 64) = -2 -8 -8 7.5779 24 KVEC( 65) = -4 -4 -10 7.5779 24 KVEC( 66) = 0 -6 -10 7.6919 24 KVEC( 67) = -6 -6 -8 7.6919 24 KVEC( 68) = -3 -7 -9 7.7763 48 KVEC( 69) = -3 -3 -11 7.7763 24 KVEC( 70) = -2 -6 -10 7.8042 48 KVEC( 71) = -4 -8 -8 7.9149 24 KVEC( 72) = 0 0 -12 7.9149 6 KVEC( 73) = -1 -5 -11 7.9969 48 KVEC( 74) = -7 -7 -7 7.9969 8 KVEC( 75) = 0 -2 -12 8.0241 24 KVEC( 76) = -4 -6 -10 8.1318 48 KVEC( 77) = -2 -2 -12 8.1318 24 KVEC( 78) = -5 -7 -9 8.2116 48 KVEC( 79) = -3 -5 -11 8.2116 48 KVEC( 80) = 0 -4 -12 8.3430 24 KVEC( 81) = -1 -9 -9 8.4209 24 KVEC( 82) = 0 -8 -10 8.4467 24 KVEC( 83) = -6 -8 -8 8.4467 24 KVEC( 84) = -2 -4 -12 8.4467 48 KVEC( 85) = -2 -8 -10 8.5491 48 KVEC( 86) = -3 -9 -9 8.6251 24 KVEC( 87) = -1 -7 -11 8.6251 48 KVEC( 88) = -5 -5 -11 8.6251 24 KVEC( 89) = -1 -1 -13 8.6251 24 KVEC( 90) = -6 -6 -10 8.6502 24 KVEC( 91) = -4 -4 -12 8.7503 24 KVEC( 92) = -3 -7 -11 8.8245 48 KVEC( 93) = -7 -7 -9 8.8245 24 KVEC( 94) = -1 -3 -13 8.8245 48 KVEC( 95) = -4 -8 -10 8.8491 48 KVEC( 96) = 0 -6 -12 8.8491 24 KVEC( 97) = -2 -6 -12 8.9469 48 KVEC( 98) = -5 -9 -9 9.0196 24 KVEC( 99) = -3 -3 -13 9.0196 24 KVEC( 100) = -8 -8 -8 9.1393 8 KVEC( 101) = -5 -7 -11 9.2105 48 KVEC( 102) = -1 -5 -13 9.2105 48 KVEC( 103) = -4 -6 -12 9.2340 48 KVEC( 104) = 0 0 -14 9.2340 6 KVEC( 105) = 0 -10 -10 9.3278 12 KVEC( 106) = -6 -8 -10 9.3278 48 KVEC( 107) = 0 -2 -14 9.3278 24 KVEC( 108) = -1 -9 -11 9.3975 48 KVEC( 109) = -3 -5 -13 9.3975 48 KVEC( 110) = -2 -10 -10 9.4206 24 KVEC( 111) = -2 -2 -14 9.4206 24 KVEC( 112) = 0 -8 -12 9.5125 24 KVEC( 113) = -3 -9 -11 9.5809 48 KVEC( 114) = -7 -9 -9 9.5809 24 KVEC( 115) = -2 -8 -12 9.6036 48 KVEC( 116) = 0 -4 -14 9.6036 24 KVEC( 117) = -4 -10 -10 9.6937 24 KVEC( 118) = -6 -6 -12 9.6937 24 KVEC( 119) = -2 -4 -14 9.6937 48 KVEC( 120) = -1 -7 -13 9.7608 48 KVEC( 121) = -7 -7 -11 9.7608 24 KVEC( 122) = -5 -5 -13 9.7608 24 KVEC( 123) = -4 -8 -12 9.8716 48 KVEC( 124) = -5 -9 -11 9.9375 48 KVEC( 125) = -3 -7 -13 9.9375 48 KVEC( 126) = -1 -1 -15 9.9375 24 KVEC( 127) = -8 -8 -10 9.9594 24 KVEC( 128) = -4 -4 -14 9.9594 24 KVEC( 129) = 0 -6 -14 10.0463 24 KVEC( 130) = -1 -3 -15 10.1111 48 KVEC( 131) = -6 -10 -10 10.1326 24 KVEC( 132) = -2 -6 -14 10.1326 48 KVEC( 133) = -1 -11 -11 10.2818 24 KVEC( 134) = -5 -7 -13 10.2818 48 KVEC( 135) = -9 -9 -9 10.2818 8 KVEC( 136) = -3 -3 -15 10.2818 24 KVEC( 137) = 0 -10 -12 10.3029 24 KVEC( 138) = -6 -8 -12 10.3029 48 KVEC( 139) = -2 -10 -12 10.3870 48 KVEC( 140) = -4 -6 -14 10.3870 48 KVEC( 141) = -3 -11 -11 10.4496 24 KVEC( 142) = -1 -9 -13 10.4496 48 KVEC( 143) = -7 -9 -11 10.4496 48 KVEC( 144) = -1 -5 -15 10.4496 48 KVEC( 145) = 0 0 -16 10.5532 6 KVEC( 146) = -3 -9 -13 10.6149 48 KVEC( 147) = -3 -5 -15 10.6149 48 KVEC( 148) = -4 -10 -12 10.6353 48 KVEC( 149) = 0 -8 -14 10.6353 24 KVEC( 150) = 0 -2 -16 10.6353 24 KVEC( 151) = -2 -8 -14 10.7168 48 KVEC( 152) = -8 -10 -10 10.7168 24 KVEC( 153) = -2 -2 -16 10.7168 24 KVEC( 154) = -5 -11 -11 10.7775 24 KVEC( 155) = -7 -7 -13 10.7775 24 KVEC( 156) = -6 -6 -14 10.7977 24 KVEC( 157) = -8 -8 -12 10.8780 24 KVEC( 158) = 0 -4 -16 10.8780 24 KVEC( 159) = -5 -9 -13 10.9378 48 KVEC( 160) = -1 -7 -15 10.9378 48 KVEC( 161) = -5 -5 -15 10.9378 24 KVEC( 162) = -4 -8 -14 10.9577 48 KVEC( 163) = -2 -4 -16 10.9577 48 KVEC( 164) = -6 -10 -12 11.0368 48 KVEC( 165) = -3 -7 -15 11.0958 48 KVEC( 166) = -9 -9 -11 11.0958 24 KVEC( 167) = -4 -4 -16 11.1934 24 KVEC( 168) = 12 0 -12 11.1934 12 KVEC( 169) = -7 -11 -11 11.2515 24 KVEC( 170) = -1 -1 -17 11.2515 24 KVEC( 171) = 11 -1 -13 11.2515 48 KVEC( 172) = 0 -6 -16 11.2708 24 KVEC( 173) = 12 -2 -12 11.2708 24 KVEC( 174) = -6 -8 -14 11.3478 48 KVEC( 175) = -2 -6 -16 11.3478 48 KVEC( 176) = 10 0 -14 11.3478 24 KVEC( 177) = -7 -9 -13 11.4051 48 KVEC( 178) = -5 -7 -15 11.4051 48 KVEC( 179) = -1 -3 -17 11.4051 48 KVEC( 180) = 11 -3 -13 11.4051 48 KVEC( 181) = -10 -10 -10 11.4242 8 KVEC( 182) = 10 -2 -14 11.4242 48 KVEC( 183) = 12 -4 -12 11.5001 24 KVEC( 184) = -3 -3 -17 11.5567 24 KVEC( 185) = 9 -1 -15 11.5567 48 KVEC( 186) = -8 -10 -12 11.5755 48 KVEC( 187) = -4 -6 -16 11.5755 48 KVEC( 188) = 10 -4 -14 11.6504 48 KVEC( 189) = -1 -5 -17 11.7063 48 KVEC( 190) = 9 -3 -15 11.7063 48 KVEC( 191) = 11 -5 -13 11.7063 48 KVEC( 192) = 8 0 -16 11.7988 24 KVEC( 193) = -7 -7 -15 11.8540 24 KVEC( 194) = -9 -11 -11 11.8540 24 KVEC( 195) = -3 -5 -17 11.8540 48 KVEC( 196) = -8 -8 -14 11.8723 24 KVEC( 197) = 0 0 -18 11.8723 6 KVEC( 198) = 8 -2 -16 11.8723 48 KVEC( 199) = 12 -6 -12 11.8723 24 KVEC( 200) = -6 -6 -16 11.9454 24 KVEC( 201) = 0 -2 -18 11.9454 24 KVEC( 202) = -9 -9 -13 11.9999 24 KVEC( 203) = 9 -5 -15 11.9999 48 SIZE INCLUDING STAR MEMBERS = 6303 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 0.672371909865456 SUM RULE OF TETRAHEDRON INTEGRATION CHECKED call eweigh... number of occupied bands: 24 highest energy: 0.675116649245473 Bandranges (emin - emax) and occupancy: band 1 -2.9684381512 -2.9622360660 0.100000D+01 band 2 -2.9684381512 -2.9622360660 0.100000D+01 band 3 -1.4540895958 -1.4338981898 0.100000D+01 band 4 -1.4540895958 -1.4338981898 0.100000D+01 band 5 -0.6783448817 -0.5411241667 0.100000D+01 band 6 -0.6783448817 -0.5411241667 0.100000D+01 band 7 -0.6258689505 -0.5411241455 0.100000D+01 band 8 -0.6258689505 -0.5411241455 0.100000D+01 band 9 -0.3627384607 -0.1776866559 0.100000D+01 band 10 -0.3627384607 -0.1776866559 0.100000D+01 band 11 0.2791944663 0.4683194808 0.100000D+01 band 12 0.2791944663 0.4683194808 0.100000D+01 band 13 0.4192033090 0.5002862323 0.100000D+01 band 14 0.4192033090 0.5002862323 0.100000D+01 band 15 0.4249249297 0.5707031666 0.100000D+01 band 16 0.4249249297 0.5707031666 0.100000D+01 band 17 0.5715620726 0.5825084764 0.100000D+01 band 18 0.5715620726 0.5825084764 0.100000D+01 band 19 0.5795958321 0.6618981004 0.100000D+01 band 20 0.5795958321 0.6618981004 0.100000D+01 band 21 0.5862165505 0.6618981031 0.100000D+01 band 22 0.5862165505 0.6618981031 0.100000D+01 band 23 0.6636009809 0.6791243982 0.500000D+00 band 24 0.6636009809 0.6791243982 0.500000D+00 band 25 0.6780393419 0.7820274519 0.000000D+00 band 26 0.6780393419 0.7820274519 0.000000D+00 band 27 0.6817153963 0.7820274533 0.000000D+00 band 28 0.6817153963 0.7820274533 0.000000D+00 band 29 0.7011136199 0.8024962594 0.000000D+00 band 30 0.7011136199 0.8024962594 0.000000D+00 band 31 0.7693587831 1.0159363917 0.000000D+00 band 32 0.7693587831 1.0159363917 0.000000D+00 band 33 0.8417059433 1.1765522424 0.000000D+00 band 34 0.8417059433 1.1765522424 0.000000D+00 band 35 0.8417059437 1.2304137738 0.000000D+00 band 36 0.8417059437 1.2304137738 0.000000D+00 band 37 0.8730871755 1.3268843405 0.000000D+00 band 38 0.8730871755 1.3268843405 0.000000D+00 band 39 1.0444212539 1.4712342884 0.000000D+00 band 40 1.0444212539 1.4712342884 0.000000D+00 band 41 1.0444212542 1.4968246564 0.000000D+00 band 42 1.0444212542 1.4968246564 0.000000D+00 band 43 1.4160859708 1.8430139388 0.000000D+00 band 44 1.4160859708 1.8430139388 0.000000D+00 band 45 1.7095347017 2.4404474681 0.000000D+00 band 46 1.7095347017 2.4404474681 0.000000D+00 band 47 1.7990288662 2.4670962687 0.000000D+00 band 48 1.7990288662 2.4670962687 0.000000D+00 band 49 2.0160593248 2.4987338336 0.000000D+00 band 50 2.0160593248 2.4987338336 0.000000D+00 band 51 2.2172147805 2.4820792577 0.000000D+00 band 52 2.2172147805 2.4820792577 0.000000D+00 band 53 2.2830332087 2.4792408251 0.000000D+00 band 54 2.2830332087 2.4792408251 0.000000D+00 band 55 2.3733478051 2.4966094638 0.000000D+00 band 56 2.3733478051 2.4966094638 0.000000D+00 eseper below EF 0.500000000000000 eseper minimum gap 5.000000000000000E-002 Energy to separate semicore and valence states: 0.229194466250349 :NOE : NUMBER OF ELECTRONS = 23.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.67237 wmist 45.9999999980015 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 Cm 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 Cm ENERGY PARAMETERS ARE 0.30 -0.80 0.52 0.63 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 0.408464E+00 0.403968E-01 -0.919555E-01 -0.281116E+00 0.257924E-01 6 6 6 0 0.408464E+00 0.403968E-01 -0.919555E-01 -0.281116E+00 0.257924E-01 6 6 6 1 0.106268E+00 -0.115363E+00 -0.482182E+00 -0.522172E+00 0.703916E+00 4 4 4 1 0.106268E+00 -0.115363E+00 -0.482182E+00 -0.522172E+00 0.703916E+00 4 4 4 2 -0.333746E+00 0.516282E-03 0.175044E+00 0.332667E+00 0.927701E-01 3 3 3 2 -0.333746E+00 0.516282E-03 0.175044E+00 0.332667E+00 0.927701E-01 3 3 3 3 -0.719483E-01 0.615261E-01 0.931178E+00 0.748506E+00 0.310052E+01 1 1 1 3 -0.719483E-01 0.615261E-01 0.931178E+00 0.748506E+00 0.310052E+01 1 1 1 4 0.602248E+00 0.713396E+00 -0.499364E-01 -0.243644E+00 0.548446E-02 0 0 0 4 0.602248E+00 0.713396E+00 -0.499364E-01 -0.243644E+00 0.548446E-02 0 0 0 5 0.671604E+00 0.104631E+01 -0.359408E-01 -0.221429E+00 0.226473E-02 0 0 0 5 0.671604E+00 0.104631E+01 -0.359408E-01 -0.221429E+00 0.226473E-02 0 0 0 6 0.729579E+00 0.139607E+01 -0.283157E-01 -0.206470E+00 0.121267E-02 0 0 0 6 0.729579E+00 0.139607E+01 -0.283157E-01 -0.206470E+00 0.121267E-02 0 0 0 7 0.781517E+00 0.176727E+01 -0.232714E-01 -0.194787E+00 0.727250E-03 0 0 0 7 0.781517E+00 0.176727E+01 -0.232714E-01 -0.194787E+00 0.727250E-03 0 0 0 8 0.829355E+00 0.216039E+01 -0.196477E-01 -0.185139E+00 0.468141E-03 0 0 0 8 0.829355E+00 0.216039E+01 -0.196477E-01 -0.185139E+00 0.468141E-03 0 0 0 0 -0.386082E-01 0.558898E-01 0 5 0 LO COEFFICIENT: l,A,B,C 0 0.81408 3.61613 0.00000 LO COEFFICIENT: l,A,B,C 0 0.09351 0.00000 0.98936 1 -0.338449E+00 -0.340191E+00 0 5 0 1 0.691488E-01 -0.953969E-01 0** 0 LO COEFFICIENT: l,A,B,C 1 0.98333 0.21672 0.00000 LO COEFFICIENT: l,A,B,C 1 0.82093 0.00000 0.25776 LO COEFFICIENT: l,A,B,C 1 1.65835 0.00000 -2.54855 LO COEFFICIENT: l,A,B,C 2 0.86476 1.64878 0.00000 LO COEFFICIENT: l,A,B,C 3 0.99087 0.07656 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: 16.537299 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2600 6.1172 1.0299 7.0783 0.0000 0.0000 0.0000 0.5492 0.4807 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: 2.0398 -2.9055 5.7984 -0.8769 0.0905 -0.3076 0.0374 -0.2914 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: 0.2202 0.3716 0.3188 0.4879 0.9394 0.4844 7.0409 0.5838 :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 -1.15 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 -0.618060E+00 0.889797E-01 0.206348E+00 0.492617E+00 0.307916E-01 1 1 1 0 -0.618060E+00 0.889797E-01 0.206348E+00 0.492617E+00 0.307916E-01 1 1 1 1 0.510982E+00 -0.293606E+00 -0.262499E+00 -0.480988E+00 0.555735E-01 0 0 0 1 0.510982E+00 -0.293606E+00 -0.262499E+00 -0.480988E+00 0.555735E-01 0 0 0 2 0.103515E+01 0.884867E+00 -0.721441E-01 -0.373540E+00 0.297412E-02 0 0 0 2 0.103515E+01 0.884867E+00 -0.721441E-01 -0.373540E+00 0.297412E-02 0 0 0 3 0.123395E+01 0.188934E+01 -0.453404E-01 -0.331040E+00 0.929523E-03 0 0 0 3 0.123395E+01 0.188934E+01 -0.453404E-01 -0.331040E+00 0.929523E-03 0 0 0 4 0.138784E+01 0.297903E+01 -0.329968E-01 -0.303428E+00 0.414670E-03 0 0 0 4 0.138784E+01 0.297903E+01 -0.329968E-01 -0.303428E+00 0.414670E-03 0 0 0 5 0.152098E+01 0.416980E+01 -0.256729E-01 -0.282613E+00 0.218316E-03 0 0 0 5 0.152098E+01 0.416980E+01 -0.256729E-01 -0.282613E+00 0.218316E-03 0 0 0 6 0.164108E+01 0.545997E+01 -0.208017E-01 -0.265896E+00 0.127214E-03 0 0 0 6 0.164108E+01 0.545997E+01 -0.208017E-01 -0.265896E+00 0.127214E-03 0 0 0 7 0.175179E+01 0.684499E+01 -0.173349E-01 -0.251979E+00 0.795553E-04 0 0 0 7 0.175179E+01 0.684499E+01 -0.173349E-01 -0.251979E+00 0.795553E-04 0 0 0 8 0.185524E+01 0.832002E+01 -0.147514E-01 -0.240112E+00 0.524543E-04 0 0 0 8 0.185524E+01 0.832002E+01 -0.147514E-01 -0.240112E+00 0.524543E-04 0 0 0 0 -0.167529E+00 0.871969E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.88518 2.65133 0.00000 LO COEFFICIENT: l,A,B,C 0 0.35882 0.00000 -1.32379 LO COEFFICIENT: l,A,B,C 1 0.90887 1.76921 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: 4.266831 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.4668 2.7783 0.0184 0.0027 0.0000 0.0000 0.0000 0.0072 0.0112 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: 1.4439 -0.2981 0.0382 -0.6105 0.0046 -0.7089 0.0010 -0.8185 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: 0.0230 0.4676 2.7401 0.4539 0.0138 0.5909 0.0017 0.5676 atpar (cpu,wall): 0.0 0.0 readvec (cpu,wall): 0.2 0.3 readvec, read only (cpu,wall): 0.2 0.3 blocked loop (cpu): 0.7 0.6 reduced (cpu): 0.0 0.0 ilm-tot loop (cpu): 0.4 0.4 ilm-1 loop (cpu): 0.1 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 = 23.000000 SUM OF EIGENVALUES: -4.915358 QTL-B VALUE .EQ. 2.79051 in Band of energy 0.42957 ATOM= 1 L= 3 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L max k indices: 7 7 7 n,iff1,iff2,iff3 531 36 36 36 FORCE-CALCULATION: F 203 FOURIER COEFFICIENTS CALCULATED LARGEST COMPONENTS: 8 8 8 =====>>> CPU TIME SUMMARY TOTAL : 5.8 ... 100. PERCENT PART FERMI : 0.1 ... 1. PERCENT PART CLM : 1.3 ... 23. PERCENT PART FOURIR : 4.4 ... 76. PERCENT =====>>> WALL TIME SUMMARY TOTAL : 6.4 ... 100. PERCENT PART FERMI : 0.1 ... 1. PERCENT PART CLM : 1.4 ... 22. PERCENT PART FOURIR : 5.0 ... 77. PERCENT