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 = NpC-PM LATTICE = F LATTICE CONSTANTS ARE = 9.4486340 9.4486340 9.4486340 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 1.1518 8 KVEC( 3) = 0 0 -2 1.3300 6 KVEC( 4) = 0 -2 -2 1.8809 12 KVEC( 5) = -1 -1 -3 2.2055 24 KVEC( 6) = -2 -2 -2 2.3036 8 KVEC( 7) = 0 0 -4 2.6599 6 KVEC( 8) = -1 -3 -3 2.8986 24 KVEC( 9) = 0 -2 -4 2.9739 24 KVEC( 10) = -2 -2 -4 3.2577 24 KVEC( 11) = -3 -3 -3 3.4554 8 KVEC( 12) = -1 -1 -5 3.4554 24 KVEC( 13) = 0 -4 -4 3.7617 12 KVEC( 14) = -1 -3 -5 3.9341 48 KVEC( 15) = -2 -4 -4 3.9899 24 KVEC( 16) = 0 0 -6 3.9899 6 KVEC( 17) = 0 -2 -6 4.2057 24 KVEC( 18) = -3 -3 -5 4.3606 24 KVEC( 19) = -2 -2 -6 4.4110 24 KVEC( 20) = -4 -4 -4 4.6071 8 KVEC( 21) = -1 -5 -5 4.7489 24 KVEC( 22) = -1 -1 -7 4.7489 24 KVEC( 23) = 0 -4 -6 4.7953 24 KVEC( 24) = -2 -4 -6 4.9763 48 KVEC( 25) = -3 -5 -5 5.1078 24 KVEC( 26) = -1 -3 -7 5.1078 48 KVEC( 27) = 0 0 -8 5.3199 6 KVEC( 28) = -3 -3 -7 5.4431 24 KVEC( 29) = -4 -4 -6 5.4836 24 KVEC( 30) = 0 -2 -8 5.4836 24 KVEC( 31) = 0 -6 -6 5.6426 12 KVEC( 32) = -2 -2 -8 5.6426 24 KVEC( 33) = -1 -5 -7 5.7589 48 KVEC( 34) = -5 -5 -5 5.7589 8 KVEC( 35) = -2 -6 -6 5.7972 24 KVEC( 36) = 0 -4 -8 5.9478 24 KVEC( 37) = -3 -5 -7 6.0583 48 KVEC( 38) = -1 -1 -9 6.0583 24 KVEC( 39) = -2 -4 -8 6.0947 48 KVEC( 40) = -4 -6 -6 6.2381 24 KVEC( 41) = -1 -3 -9 6.3435 48 KVEC( 42) = -4 -4 -8 6.5155 24 KVEC( 43) = -1 -7 -7 6.6165 24 KVEC( 44) = -5 -5 -7 6.6165 24 KVEC( 45) = -3 -3 -9 6.6165 24 KVEC( 46) = 0 -6 -8 6.6498 24 KVEC( 47) = 0 0 -10 6.6498 6 KVEC( 48) = -2 -6 -8 6.7815 48 KVEC( 49) = 0 -2 -10 6.7815 24 KVEC( 50) = -3 -7 -7 6.8786 24 KVEC( 51) = -1 -5 -9 6.8786 48 KVEC( 52) = -6 -6 -6 6.9107 8 KVEC( 53) = -2 -2 -10 6.9107 24 KVEC( 54) = -3 -5 -9 7.1312 48 KVEC( 55) = -4 -6 -8 7.1621 48 KVEC( 56) = 0 -4 -10 7.1621 24 KVEC( 57) = -2 -4 -10 7.2845 48 KVEC( 58) = -5 -7 -7 7.3750 24 KVEC( 59) = -1 -1 -11 7.3750 24 KVEC( 60) = 0 -8 -8 7.5234 12 KVEC( 61) = -1 -7 -9 7.6111 48 KVEC( 62) = -5 -5 -9 7.6111 24 KVEC( 63) = -1 -3 -11 7.6111 48 KVEC( 64) = -2 -8 -8 7.6401 24 KVEC( 65) = -4 -4 -10 7.6401 24 KVEC( 66) = 0 -6 -10 7.7550 24 KVEC( 67) = -6 -6 -8 7.7550 24 KVEC( 68) = -3 -7 -9 7.8400 48 KVEC( 69) = -3 -3 -11 7.8400 24 KVEC( 70) = -2 -6 -10 7.8682 48 KVEC( 71) = -4 -8 -8 7.9798 24 KVEC( 72) = 0 0 -12 7.9798 6 KVEC( 73) = -1 -5 -11 8.0625 48 KVEC( 74) = -7 -7 -7 8.0625 8 KVEC( 75) = 0 -2 -12 8.0899 24 KVEC( 76) = -4 -6 -10 8.1985 48 KVEC( 77) = -2 -2 -12 8.1985 24 KVEC( 78) = -5 -7 -9 8.2790 48 KVEC( 79) = -3 -5 -11 8.2790 48 KVEC( 80) = 0 -4 -12 8.4114 24 KVEC( 81) = -1 -9 -9 8.4899 24 KVEC( 82) = 0 -8 -10 8.5159 24 KVEC( 83) = -6 -8 -8 8.5159 24 KVEC( 84) = -2 -4 -12 8.5159 48 KVEC( 85) = -2 -8 -10 8.6192 48 KVEC( 86) = -3 -9 -9 8.6958 24 KVEC( 87) = -1 -7 -11 8.6958 48 KVEC( 88) = -5 -5 -11 8.6958 24 KVEC( 89) = -1 -1 -13 8.6958 24 KVEC( 90) = -6 -6 -10 8.7212 24 KVEC( 91) = -4 -4 -12 8.8220 24 KVEC( 92) = -3 -7 -11 8.8969 48 KVEC( 93) = -7 -7 -9 8.8969 24 KVEC( 94) = -1 -3 -13 8.8969 48 KVEC( 95) = -4 -8 -10 8.9217 48 KVEC( 96) = 0 -6 -12 8.9217 24 KVEC( 97) = -2 -6 -12 9.0203 48 KVEC( 98) = -5 -9 -9 9.0935 24 KVEC( 99) = -3 -3 -13 9.0935 24 KVEC( 100) = -8 -8 -8 9.2143 8 KVEC( 101) = -5 -7 -11 9.2860 48 KVEC( 102) = -1 -5 -13 9.2860 48 KVEC( 103) = -4 -6 -12 9.3098 48 KVEC( 104) = 0 0 -14 9.3098 6 KVEC( 105) = 0 -10 -10 9.4043 12 KVEC( 106) = -6 -8 -10 9.4043 48 KVEC( 107) = 0 -2 -14 9.4043 24 KVEC( 108) = -1 -9 -11 9.4746 48 KVEC( 109) = -3 -5 -13 9.4746 48 KVEC( 110) = -2 -10 -10 9.4979 24 KVEC( 111) = -2 -2 -14 9.4979 24 KVEC( 112) = 0 -8 -12 9.5905 24 KVEC( 113) = -3 -9 -11 9.6594 48 KVEC( 114) = -7 -9 -9 9.6594 24 KVEC( 115) = -2 -8 -12 9.6823 48 KVEC( 116) = 0 -4 -14 9.6823 24 KVEC( 117) = -4 -10 -10 9.7732 24 KVEC( 118) = -6 -6 -12 9.7732 24 KVEC( 119) = -2 -4 -14 9.7732 48 KVEC( 120) = -1 -7 -13 9.8409 48 KVEC( 121) = -7 -7 -11 9.8409 24 KVEC( 122) = -5 -5 -13 9.8409 24 KVEC( 123) = -4 -8 -12 9.9526 48 KVEC( 124) = -5 -9 -11 10.0190 48 KVEC( 125) = -3 -7 -13 10.0190 48 KVEC( 126) = -1 -1 -15 10.0190 24 KVEC( 127) = -8 -8 -10 10.0410 24 KVEC( 128) = -4 -4 -14 10.0410 24 KVEC( 129) = 0 -6 -14 10.1287 24 KVEC( 130) = -1 -3 -15 10.1940 48 KVEC( 131) = -6 -10 -10 10.2157 24 KVEC( 132) = -2 -6 -14 10.2157 48 KVEC( 133) = -1 -11 -11 10.3661 24 KVEC( 134) = -5 -7 -13 10.3661 48 KVEC( 135) = -9 -9 -9 10.3661 8 KVEC( 136) = -3 -3 -15 10.3661 24 KVEC( 137) = 0 -10 -12 10.3874 24 KVEC( 138) = -6 -8 -12 10.3874 48 KVEC( 139) = -2 -10 -12 10.4722 48 KVEC( 140) = -4 -6 -14 10.4722 48 KVEC( 141) = -3 -11 -11 10.5353 24 KVEC( 142) = -1 -9 -13 10.5353 48 KVEC( 143) = -7 -9 -11 10.5353 48 KVEC( 144) = -1 -5 -15 10.5353 48 KVEC( 145) = 0 0 -16 10.6397 6 KVEC( 146) = -3 -9 -13 10.7019 48 KVEC( 147) = -3 -5 -15 10.7019 48 KVEC( 148) = -4 -10 -12 10.7225 48 KVEC( 149) = 0 -8 -14 10.7225 24 KVEC( 150) = 0 -2 -16 10.7225 24 KVEC( 151) = -2 -8 -14 10.8047 48 KVEC( 152) = -8 -10 -10 10.8047 24 KVEC( 153) = -2 -2 -16 10.8047 24 KVEC( 154) = -5 -11 -11 10.8659 24 KVEC( 155) = -7 -7 -13 10.8659 24 KVEC( 156) = -6 -6 -14 10.8862 24 KVEC( 157) = -8 -8 -12 10.9672 24 KVEC( 158) = 0 -4 -16 10.9672 24 KVEC( 159) = -5 -9 -13 11.0275 48 KVEC( 160) = -1 -7 -15 11.0275 48 KVEC( 161) = -5 -5 -15 11.0275 24 KVEC( 162) = -4 -8 -14 11.0475 48 KVEC( 163) = -2 -4 -16 11.0475 48 KVEC( 164) = -6 -10 -12 11.1273 48 KVEC( 165) = -3 -7 -15 11.1868 48 KVEC( 166) = -9 -9 -11 11.1868 24 KVEC( 167) = -4 -4 -16 11.2851 24 KVEC( 168) = 12 0 -12 11.2851 12 KVEC( 169) = -7 -11 -11 11.3438 24 KVEC( 170) = -1 -1 -17 11.3438 24 KVEC( 171) = 11 -1 -13 11.3438 48 KVEC( 172) = 0 -6 -16 11.3632 24 KVEC( 173) = 12 -2 -12 11.3632 24 KVEC( 174) = -6 -8 -14 11.4408 48 KVEC( 175) = -2 -6 -16 11.4408 48 KVEC( 176) = 10 0 -14 11.4408 24 KVEC( 177) = -7 -9 -13 11.4986 48 KVEC( 178) = -5 -7 -15 11.4986 48 KVEC( 179) = -1 -3 -17 11.4986 48 KVEC( 180) = 11 -3 -13 11.4986 48 KVEC( 181) = -10 -10 -10 11.5179 8 KVEC( 182) = 10 -2 -14 11.5179 48 KVEC( 183) = 12 -4 -12 11.5944 24 KVEC( 184) = -3 -3 -17 11.6515 24 KVEC( 185) = 9 -1 -15 11.6515 48 KVEC( 186) = -8 -10 -12 11.6704 48 KVEC( 187) = -4 -6 -16 11.6704 48 KVEC( 188) = 10 -4 -14 11.7459 48 KVEC( 189) = -1 -5 -17 11.8023 48 KVEC( 190) = 9 -3 -15 11.8023 48 KVEC( 191) = 11 -5 -13 11.8023 48 KVEC( 192) = 8 0 -16 11.8956 24 KVEC( 193) = -7 -7 -15 11.9512 24 KVEC( 194) = -9 -11 -11 11.9512 24 KVEC( 195) = -3 -5 -17 11.9512 48 KVEC( 196) = -8 -8 -14 11.9697 24 KVEC( 197) = 0 0 -18 11.9697 6 KVEC( 198) = 8 -2 -16 11.9697 48 KVEC( 199) = 12 -6 -12 11.9697 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 ILOOP 2 FERMI ENERGY AT 0.931457545868556 SUM RULE OF TETRAHEDRON INTEGRATION CHECKED call eweigh... number of occupied bands: 20 highest energy: 0.945625766438224 Bandranges (emin - emax) and occupancy: band 1 -2.3566482835 -2.3437257175 0.100000D+01 band 2 -2.3566482835 -2.3437257175 0.100000D+01 band 3 -0.8460832243 -0.8035420032 0.100000D+01 band 4 -0.8460832243 -0.8035420032 0.100000D+01 band 5 -0.3393759908 -0.1921770054 0.100000D+01 band 6 -0.3393759908 -0.1921770054 0.100000D+01 band 7 -0.2883787190 -0.1921769903 0.100000D+01 band 8 -0.2883787190 -0.1921769903 0.100000D+01 band 9 0.1564989611 0.4312501592 0.100000D+01 band 10 0.1564989611 0.4312501592 0.100000D+01 band 11 0.5848555838 0.8341926461 0.100000D+01 band 12 0.5848555838 0.8341926461 0.100000D+01 band 13 0.7351014826 0.8573906765 0.100000D+01 band 14 0.7351014826 0.8573906765 0.100000D+01 band 15 0.7440706123 0.9124530461 0.100000D+01 band 16 0.7440706123 0.9124530461 0.100000D+01 band 17 0.8608954832 0.9316376090 0.997237D+00 band 18 0.8608954832 0.9316376090 0.997237D+00 band 19 0.9251918067 1.0146031932 0.502763D+00 band 20 0.9251918067 1.0146031932 0.502763D+00 band 21 0.9350938755 1.0196005855 0.000000D+00 band 22 0.9350938755 1.0196005855 0.000000D+00 band 23 0.9944420747 1.0196005861 0.000000D+00 band 24 0.9944420747 1.0196005861 0.000000D+00 band 25 1.0027109905 1.0727675754 0.000000D+00 band 26 1.0027109905 1.0727675754 0.000000D+00 band 27 1.0098718799 1.1054044392 0.000000D+00 band 28 1.0098718799 1.1054044392 0.000000D+00 band 29 1.0394350366 1.1775002816 0.000000D+00 band 30 1.0394350366 1.1775002816 0.000000D+00 band 31 1.1140859935 1.3868320181 0.000000D+00 band 32 1.1140859935 1.3868320181 0.000000D+00 band 33 1.1781340891 1.4961932981 0.000000D+00 band 34 1.1781340891 1.4961932981 0.000000D+00 band 35 1.2356698370 1.4862825653 0.000000D+00 band 36 1.2356698370 1.4862825653 0.000000D+00 band 37 1.2788203755 1.4960869406 0.000000D+00 band 38 1.2788203755 1.4960869406 0.000000D+00 band 39 1.2788203756 1.4780063437 0.000000D+00 band 40 1.2788203756 1.4780063437 0.000000D+00 band 41 1.3338593679 1.4816677524 0.000000D+00 band 42 1.3338593679 1.4816677524 0.000000D+00 eseper below EF 0.500000000000000 eseper minimum gap 5.000000000000000E-002 Energy to separate semicore and valence states: 0.534855583814894 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.93146 wmist 37.9999999975991 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 Np 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 Np ENERGY PARAMETERS ARE 0.67 -0.38 0.67 0.69 0.67 0.67 0.67 ENERGY PARAMETERS ARE 0.67 0.67 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.551252E+00 0.328402E+00 -0.273872E-02 -0.294215E+00 0.402090E-01 6 6 6 0 0.551252E+00 0.328402E+00 -0.273872E-02 -0.294215E+00 0.402090E-01 6 6 6 1 0.207002E+00 -0.301914E+00 -0.265828E+00 -0.391499E+00 0.116824E+00 4 4 4 1 0.207002E+00 -0.301914E+00 -0.265828E+00 -0.391499E+00 0.116824E+00 4 4 4 2 -0.474282E+00 0.945975E-02 0.123650E+00 0.337629E+00 0.235695E-01 3 3 3 2 -0.474282E+00 0.945975E-02 0.123650E+00 0.337629E+00 0.235695E-01 3 3 3 3 -0.279451E+00 0.864832E-03 0.440675E+00 0.575928E+00 0.405649E+00 1 1 1 3 -0.279451E+00 0.864832E-03 0.440675E+00 0.575928E+00 0.405649E+00 1 1 1 4 0.752739E+00 0.938745E+00 -0.542732E-01 -0.281954E+00 0.414395E-02 0 0 0 4 0.752739E+00 0.938745E+00 -0.542732E-01 -0.281954E+00 0.414395E-02 0 0 0 5 0.861665E+00 0.150553E+01 -0.358212E-01 -0.249766E+00 0.135623E-02 0 0 0 5 0.861665E+00 0.150553E+01 -0.358212E-01 -0.249766E+00 0.135623E-02 0 0 0 6 0.945706E+00 0.208228E+01 -0.273757E-01 -0.230815E+00 0.671643E-03 0 0 0 6 0.945706E+00 0.208228E+01 -0.273757E-01 -0.230815E+00 0.671643E-03 0 0 0 7 0.101872E+01 0.268717E+01 -0.221329E-01 -0.216693E+00 0.386278E-03 0 0 0 7 0.101872E+01 0.268717E+01 -0.221329E-01 -0.216693E+00 0.386278E-03 0 0 0 8 0.108484E+01 0.332370E+01 -0.184963E-01 -0.205323E+00 0.242232E-03 0 0 0 8 0.108484E+01 0.332370E+01 -0.184963E-01 -0.205323E+00 0.242232E-03 0 0 0 0 -0.133191E+00 0.193664E+00 0 5 0 LO COEFFICIENT: l,A,B,C 0 0.02477 4.98546 0.00000 LO COEFFICIENT: l,A,B,C 0 0.22006 0.00000 0.91078 1 -0.970090E-01 -0.614578E+00 0 5 0 LO COEFFICIENT: l,A,B,C 1 0.96636 0.75251 0.00000 LO COEFFICIENT: l,A,B,C 1 0.32485 0.00000 0.69317 LO COEFFICIENT: l,A,B,C 2 0.86170 3.30520 0.00000 LO COEFFICIENT: l,A,B,C 3 0.92723 0.58799 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: 11.615757 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0709 5.4151 0.8113 3.3097 0.0000 0.0000 0.0000 0.3993 0.4120 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: 1.9836 -2.3028 5.1718 -0.4509 0.0903 0.2634 0.0342 0.2975 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: 0.0873 0.7004 0.2434 0.8262 0.7210 0.8035 3.2755 0.8842 :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 -0.42 0.67 0.67 0.67 0.67 0.67 0.67 ENERGY PARAMETERS ARE 0.67 0.67 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.468948E+00 0.238593E-03 0.220062E+00 0.436492E+00 0.708540E-01 1 1 1 0 -0.468948E+00 0.238593E-03 0.220062E+00 0.436492E+00 0.708540E-01 1 1 1 1 0.387157E+00 -0.158960E+00 -0.273613E+00 -0.416522E+00 0.120766E+00 0 0 0 1 0.387157E+00 -0.158960E+00 -0.273613E+00 -0.416522E+00 0.120766E+00 0 0 0 2 0.734804E+00 0.477388E+00 -0.798884E-01 -0.330545E+00 0.716161E-02 0 0 0 2 0.734804E+00 0.477388E+00 -0.798884E-01 -0.330545E+00 0.716161E-02 0 0 0 3 0.874502E+00 0.104051E+01 -0.507118E-01 -0.294465E+00 0.229067E-02 0 0 0 3 0.874502E+00 0.104051E+01 -0.507118E-01 -0.294465E+00 0.229067E-02 0 0 0 4 0.983692E+00 0.165525E+01 -0.370154E-01 -0.270419E+00 0.102986E-02 0 0 0 4 0.983692E+00 0.165525E+01 -0.370154E-01 -0.270419E+00 0.102986E-02 0 0 0 5 0.107843E+01 0.232843E+01 -0.288302E-01 -0.252090E+00 0.543897E-03 0 0 0 5 0.107843E+01 0.232843E+01 -0.288302E-01 -0.252090E+00 0.543897E-03 0 0 0 6 0.116399E+01 0.305848E+01 -0.233687E-01 -0.237286E+00 0.317331E-03 0 0 0 6 0.116399E+01 0.305848E+01 -0.233687E-01 -0.237286E+00 0.317331E-03 0 0 0 7 0.124289E+01 0.384254E+01 -0.194760E-01 -0.224923E+00 0.198529E-03 0 0 0 7 0.124289E+01 0.384254E+01 -0.194760E-01 -0.224923E+00 0.198529E-03 0 0 0 8 0.131661E+01 0.467775E+01 -0.165730E-01 -0.214362E+00 0.130898E-03 0 0 0 8 0.131661E+01 0.467775E+01 -0.165730E-01 -0.214362E+00 0.130898E-03 0 0 0 0 -0.222283E+00 0.382561E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.86981 1.85355 0.00000 LO COEFFICIENT: l,A,B,C 0 0.84040 0.00000 -1.77298 LO COEFFICIENT: l,A,B,C 1 0.89738 1.26977 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: 4.316167 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5216 2.6614 0.1015 0.0228 0.0000 0.0000 0.0000 0.0398 0.0617 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: 1.4749 0.2390 0.1347 -0.2440 0.0346 -0.3710 0.0106 -0.4459 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: 0.0467 0.7719 2.5267 0.7813 0.0669 0.8808 0.0122 0.8538 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): 0.3 0.3 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 = 19.000000 SUM OF EIGENVALUES: 0.577300 QTL-B VALUE .EQ. 2.98586 in Band of energy 0.93224 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 : 1.9 ... 100. PERCENT PART FERMI : 0.0 ... 2. PERCENT PART CLM : 0.5 ... 27. PERCENT PART FOURIR : 1.3 ... 71. PERCENT =====>>> WALL TIME SUMMARY TOTAL : 2.0 ... 100. PERCENT PART FERMI : 0.1 ... 3. PERCENT PART CLM : 0.5 ... 28. PERCENT PART FOURIR : 1.4 ... 70. PERCENT