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 = PuN-PM LATTICE = F LATTICE CONSTANTS ARE = 9.2691100 9.2691100 9.2691100 NUMBER OF ATOMS IN UNITCELL = 2 MODE OF CALCULATION IS = RELA TYPE OF COORDINATES IN DSPLIT= generate new recprlist KXMAX,KYMAX,KZMAX 11 11 11 188 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 188 KVEC( 1) = 0 0 0 0.0000 1 KVEC( 2) = -1 -1 -1 1.1741 8 KVEC( 3) = 0 0 -2 1.3557 6 KVEC( 4) = 0 -2 -2 1.9173 12 KVEC( 5) = -1 -1 -3 2.2482 24 KVEC( 6) = -2 -2 -2 2.3482 8 KVEC( 7) = 0 0 -4 2.7115 6 KVEC( 8) = -1 -3 -3 2.9547 24 KVEC( 9) = 0 -2 -4 3.0315 24 KVEC( 10) = -2 -2 -4 3.3208 24 KVEC( 11) = -3 -3 -3 3.5223 8 KVEC( 12) = -1 -1 -5 3.5223 24 KVEC( 13) = 0 -4 -4 3.8346 12 KVEC( 14) = -1 -3 -5 4.0103 48 KVEC( 15) = -2 -4 -4 4.0672 24 KVEC( 16) = 0 0 -6 4.0672 6 KVEC( 17) = 0 -2 -6 4.2872 24 KVEC( 18) = -3 -3 -5 4.4450 24 KVEC( 19) = -2 -2 -6 4.4964 24 KVEC( 20) = -4 -4 -4 4.6964 8 KVEC( 21) = -1 -5 -5 4.8409 24 KVEC( 22) = -1 -1 -7 4.8409 24 KVEC( 23) = 0 -4 -6 4.8881 24 KVEC( 24) = -2 -4 -6 5.0727 48 KVEC( 25) = -3 -5 -5 5.2068 24 KVEC( 26) = -1 -3 -7 5.2068 48 KVEC( 27) = 0 0 -8 5.4229 6 KVEC( 28) = -3 -3 -7 5.5485 24 KVEC( 29) = -4 -4 -6 5.5898 24 KVEC( 30) = 0 -2 -8 5.5898 24 KVEC( 31) = 0 -6 -6 5.7519 12 KVEC( 32) = -2 -2 -8 5.7519 24 KVEC( 33) = -1 -5 -7 5.8705 48 KVEC( 34) = -5 -5 -5 5.8705 8 KVEC( 35) = -2 -6 -6 5.9095 24 KVEC( 36) = 0 -4 -8 6.0630 24 KVEC( 37) = -3 -5 -7 6.1756 48 KVEC( 38) = -1 -1 -9 6.1756 24 KVEC( 39) = -2 -4 -8 6.2127 48 KVEC( 40) = -4 -6 -6 6.3589 24 KVEC( 41) = -1 -3 -9 6.4664 48 KVEC( 42) = -4 -4 -8 6.6417 24 KVEC( 43) = -1 -7 -7 6.7447 24 KVEC( 44) = -5 -5 -7 6.7447 24 KVEC( 45) = -3 -3 -9 6.7447 24 KVEC( 46) = 0 -6 -8 6.7786 24 KVEC( 47) = 0 0 -10 6.7786 6 KVEC( 48) = -2 -6 -8 6.9129 48 KVEC( 49) = 0 -2 -10 6.9129 24 KVEC( 50) = -3 -7 -7 7.0119 24 KVEC( 51) = -1 -5 -9 7.0119 48 KVEC( 52) = -6 -6 -6 7.0446 8 KVEC( 53) = -2 -2 -10 7.0446 24 KVEC( 54) = -3 -5 -9 7.2693 48 KVEC( 55) = -4 -6 -8 7.3008 48 KVEC( 56) = 0 -4 -10 7.3008 24 KVEC( 57) = -2 -4 -10 7.4256 48 KVEC( 58) = -5 -7 -7 7.5179 24 KVEC( 59) = -1 -1 -11 7.5179 24 KVEC( 60) = 0 -8 -8 7.6691 12 KVEC( 61) = -1 -7 -9 7.7585 48 KVEC( 62) = -5 -5 -9 7.7585 24 KVEC( 63) = -1 -3 -11 7.7585 48 KVEC( 64) = -2 -8 -8 7.7881 24 KVEC( 65) = -4 -4 -10 7.7881 24 KVEC( 66) = 0 -6 -10 7.9052 24 KVEC( 67) = -6 -6 -8 7.9052 24 KVEC( 68) = -3 -7 -9 7.9919 48 KVEC( 69) = -3 -3 -11 7.9919 24 KVEC( 70) = -2 -6 -10 8.0206 48 KVEC( 71) = -4 -8 -8 8.1344 24 KVEC( 72) = 0 0 -12 8.1344 6 KVEC( 73) = -1 -5 -11 8.2187 48 KVEC( 74) = -7 -7 -7 8.2187 8 KVEC( 75) = 0 -2 -12 8.2466 24 KVEC( 76) = -4 -6 -10 8.3573 48 KVEC( 77) = -2 -2 -12 8.3573 24 KVEC( 78) = -5 -7 -9 8.4393 48 KVEC( 79) = -3 -5 -11 8.4393 48 KVEC( 80) = 0 -4 -12 8.5744 24 KVEC( 81) = -1 -9 -9 8.6544 24 KVEC( 82) = 0 -8 -10 8.6809 24 KVEC( 83) = -6 -8 -8 8.6809 24 KVEC( 84) = -2 -4 -12 8.6809 48 KVEC( 85) = -2 -8 -10 8.7861 48 KVEC( 86) = -3 -9 -9 8.8642 24 KVEC( 87) = -1 -7 -11 8.8642 48 KVEC( 88) = -5 -5 -11 8.8642 24 KVEC( 89) = -1 -1 -13 8.8642 24 KVEC( 90) = -6 -6 -10 8.8901 24 KVEC( 91) = -4 -4 -12 8.9929 24 KVEC( 92) = -3 -7 -11 9.0692 48 KVEC( 93) = -7 -7 -9 9.0692 24 KVEC( 94) = -1 -3 -13 9.0692 48 KVEC( 95) = -4 -8 -10 9.0945 48 KVEC( 96) = 0 -6 -12 9.0945 24 KVEC( 97) = -2 -6 -12 9.1950 48 KVEC( 98) = -5 -9 -9 9.2696 24 KVEC( 99) = -3 -3 -13 9.2696 24 KVEC( 100) = -8 -8 -8 9.3927 8 KVEC( 101) = -5 -7 -11 9.4658 48 KVEC( 102) = -1 -5 -13 9.4658 48 KVEC( 103) = -4 -6 -12 9.4901 48 KVEC( 104) = 0 0 -14 9.4901 6 KVEC( 105) = 0 -10 -10 9.5864 12 KVEC( 106) = -6 -8 -10 9.5864 48 KVEC( 107) = 0 -2 -14 9.5864 24 KVEC( 108) = -1 -9 -11 9.6581 48 KVEC( 109) = -3 -5 -13 9.6581 48 KVEC( 110) = -2 -10 -10 9.6818 24 KVEC( 111) = -2 -2 -14 9.6818 24 KVEC( 112) = 0 -8 -12 9.7763 24 KVEC( 113) = -3 -9 -11 9.8465 48 KVEC( 114) = -7 -9 -9 9.8465 24 KVEC( 115) = -2 -8 -12 9.8698 48 KVEC( 116) = 0 -4 -14 9.8698 24 KVEC( 117) = -4 -10 -10 9.9625 24 KVEC( 118) = -6 -6 -12 9.9625 24 KVEC( 119) = -2 -4 -14 9.9625 48 KVEC( 120) = -1 -7 -13 10.0315 48 KVEC( 121) = -7 -7 -11 10.0315 24 KVEC( 122) = -5 -5 -13 10.0315 24 KVEC( 123) = -4 -8 -12 10.1453 48 KVEC( 124) = -5 -9 -11 10.2130 48 KVEC( 125) = -3 -7 -13 10.2130 48 KVEC( 126) = -1 -1 -15 10.2130 24 KVEC( 127) = -8 -8 -10 10.2355 24 KVEC( 128) = -4 -4 -14 10.2355 24 KVEC( 129) = 0 -6 -14 10.3249 24 KVEC( 130) = -1 -3 -15 10.3914 48 KVEC( 131) = -6 -10 -10 10.4135 24 KVEC( 132) = -2 -6 -14 10.4135 48 KVEC( 133) = -1 -11 -11 10.5668 24 KVEC( 134) = -5 -7 -13 10.5668 48 KVEC( 135) = -9 -9 -9 10.5668 8 KVEC( 136) = -3 -3 -15 10.5668 24 KVEC( 137) = 0 -10 -12 10.5886 24 KVEC( 138) = -6 -8 -12 10.5886 48 KVEC( 139) = -2 -10 -12 10.6750 48 KVEC( 140) = -4 -6 -14 10.6750 48 KVEC( 141) = -3 -11 -11 10.7394 24 KVEC( 142) = -1 -9 -13 10.7394 48 KVEC( 143) = -7 -9 -11 10.7394 48 KVEC( 144) = -1 -5 -15 10.7394 48 KVEC( 145) = 0 0 -16 10.8458 6 KVEC( 146) = -3 -9 -13 10.9092 48 KVEC( 147) = -3 -5 -15 10.9092 48 KVEC( 148) = -4 -10 -12 10.9302 48 KVEC( 149) = 0 -8 -14 10.9302 24 KVEC( 150) = 0 -2 -16 10.9302 24 KVEC( 151) = -2 -8 -14 11.0140 48 KVEC( 152) = -8 -10 -10 11.0140 24 KVEC( 153) = -2 -2 -16 11.0140 24 KVEC( 154) = -5 -11 -11 11.0764 24 KVEC( 155) = -7 -7 -13 11.0764 24 KVEC( 156) = -6 -6 -14 11.0971 24 KVEC( 157) = -8 -8 -12 11.1796 24 KVEC( 158) = 0 -4 -16 11.1796 24 KVEC( 159) = -5 -9 -13 11.2411 48 KVEC( 160) = -1 -7 -15 11.2411 48 KVEC( 161) = -5 -5 -15 11.2411 24 KVEC( 162) = -4 -8 -14 11.2615 48 KVEC( 163) = -2 -4 -16 11.2615 48 KVEC( 164) = -6 -10 -12 11.3428 48 KVEC( 165) = -3 -7 -15 11.4034 48 KVEC( 166) = -9 -9 -11 11.4034 24 KVEC( 167) = -4 -4 -16 11.5037 24 KVEC( 168) = 12 0 -12 11.5037 12 KVEC( 169) = -7 -11 -11 11.5635 24 KVEC( 170) = -1 -1 -17 11.5635 24 KVEC( 171) = 11 -1 -13 11.5635 48 KVEC( 172) = 0 -6 -16 11.5833 24 KVEC( 173) = 12 -2 -12 11.5833 24 KVEC( 174) = -6 -8 -14 11.6624 48 KVEC( 175) = -2 -6 -16 11.6624 48 KVEC( 176) = 10 0 -14 11.6624 24 KVEC( 177) = -7 -9 -13 11.7213 48 KVEC( 178) = -5 -7 -15 11.7213 48 KVEC( 179) = -1 -3 -17 11.7213 48 KVEC( 180) = 11 -3 -13 11.7213 48 KVEC( 181) = -10 -10 -10 11.7409 8 KVEC( 182) = 10 -2 -14 11.7409 48 KVEC( 183) = 12 -4 -12 11.8189 24 KVEC( 184) = -3 -3 -17 11.8771 24 KVEC( 185) = 9 -1 -15 11.8771 48 KVEC( 186) = -8 -10 -12 11.8964 48 KVEC( 187) = -4 -6 -16 11.8964 48 KVEC( 188) = 10 -4 -14 11.9734 48 SIZE INCLUDING STAR MEMBERS = 5817 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 0.951768958745505 SUM RULE OF TETRAHEDRON INTEGRATION CHECKED call eweigh... number of occupied bands: 22 highest energy: 0.964233976474698 Bandranges (emin - emax) and occupancy: band 1 -2.4343552080 -2.4205925805 0.100000D+01 band 2 -2.4343552080 -2.4205925805 0.100000D+01 band 3 -0.8649561306 -0.8182056049 0.100000D+01 band 4 -0.8649561306 -0.8182056049 0.100000D+01 band 5 -0.3696772036 -0.1745878373 0.100000D+01 band 6 -0.3696772036 -0.1745878373 0.100000D+01 band 7 -0.3096005165 -0.1745878272 0.100000D+01 band 8 -0.3096005165 -0.1745878272 0.100000D+01 band 9 -0.0925749320 0.1496919456 0.100000D+01 band 10 -0.0925749320 0.1496919456 0.100000D+01 band 11 0.5449514487 0.7725998015 0.100000D+01 band 12 0.5449514487 0.7725998015 0.100000D+01 band 13 0.6693962630 0.8105767583 0.100000D+01 band 14 0.6693962630 0.8105767583 0.100000D+01 band 15 0.6752637844 0.8832573010 0.100000D+01 band 16 0.6752637844 0.8832573010 0.100000D+01 band 17 0.8636594189 0.9339290324 0.100000D+01 band 18 0.8636594189 0.9339290324 0.100000D+01 band 19 0.9343614275 1.0258089621 0.851087D+00 band 20 0.9343614275 1.0258089621 0.851087D+00 band 21 0.9442777595 1.0258089627 0.648913D+00 band 22 0.9442777595 1.0258089627 0.648913D+00 band 23 1.0082587177 1.0290329183 0.000000D+00 band 24 1.0082587177 1.0290329183 0.000000D+00 band 25 1.0168824838 1.1125101262 0.000000D+00 band 26 1.0168824838 1.1125101262 0.000000D+00 band 27 1.0248221174 1.1125101269 0.000000D+00 band 28 1.0248221174 1.1125101269 0.000000D+00 band 29 1.0519852642 1.1442497455 0.000000D+00 band 30 1.0519852642 1.1442497455 0.000000D+00 band 31 1.1264529390 1.3209664439 0.000000D+00 band 32 1.1264529390 1.3209664439 0.000000D+00 band 33 1.1535788702 1.4921451804 0.000000D+00 band 34 1.1535788702 1.4921451804 0.000000D+00 band 35 1.1555767679 1.4970070249 0.000000D+00 band 36 1.1555767679 1.4970070249 0.000000D+00 band 37 1.1758696578 1.4972710252 0.000000D+00 band 38 1.1758696578 1.4972710252 0.000000D+00 band 39 1.3385133840 1.4972149175 0.000000D+00 band 40 1.3385133840 1.4972149175 0.000000D+00 band 41 1.3385133841 1.4801010466 0.000000D+00 band 42 1.3385133841 1.4801010466 0.000000D+00 eseper below EF 0.500000000000000 eseper minimum gap 5.000000000000000E-002 Energy to separate semicore and valence states: 0.494951448745563 :NOE : NUMBER OF ELECTRONS = 21.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.95177 wmist 41.9999999990081 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 Pu 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 Pu ENERGY PARAMETERS ARE 0.30 -0.37 0.68 0.70 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 0.562308E+00 0.461196E+00 0.289636E-01 -0.274947E+00 0.536847E-01 6 6 6 0 0.562308E+00 0.461196E+00 0.289636E-01 -0.274947E+00 0.536847E-01 6 6 6 1 0.214947E+00 -0.318927E+00 -0.261593E+00 -0.393343E+00 0.106561E+00 4 4 4 1 0.214947E+00 -0.318927E+00 -0.261593E+00 -0.393343E+00 0.106561E+00 4 4 4 2 -0.492615E+00 0.162057E-02 0.121252E+00 0.340598E+00 0.213162E-01 3 3 3 2 -0.492615E+00 0.162057E-02 0.121252E+00 0.340598E+00 0.213162E-01 3 3 3 3 -0.283043E+00 0.188638E-02 0.448214E+00 0.590587E+00 0.394980E+00 1 1 1 3 -0.283043E+00 0.188638E-02 0.448214E+00 0.590587E+00 0.394980E+00 1 1 1 4 0.797201E+00 0.110121E+01 -0.502523E-01 -0.280109E+00 0.325130E-02 0 0 0 4 0.797201E+00 0.110121E+01 -0.502523E-01 -0.280109E+00 0.325130E-02 0 0 0 5 0.902330E+00 0.168418E+01 -0.341347E-01 -0.249852E+00 0.114022E-02 0 0 0 5 0.902330E+00 0.168418E+01 -0.341347E-01 -0.249852E+00 0.114022E-02 0 0 0 6 0.985645E+00 0.228310E+01 -0.263795E-01 -0.231505E+00 0.579885E-03 0 0 0 6 0.985645E+00 0.228310E+01 -0.263795E-01 -0.231505E+00 0.579885E-03 0 0 0 7 0.105885E+01 0.291368E+01 -0.214643E-01 -0.217677E+00 0.338650E-03 0 0 0 7 0.105885E+01 0.291368E+01 -0.214643E-01 -0.217677E+00 0.338650E-03 0 0 0 8 0.112559E+01 0.357870E+01 -0.180127E-01 -0.206472E+00 0.214517E-03 0 0 0 8 0.112559E+01 0.357870E+01 -0.180127E-01 -0.206472E+00 0.214517E-03 0 0 0 0 -0.137869E+00 0.203956E+00 0 5 0 LO COEFFICIENT: l,A,B,C 0 0.21701 -4.21308 0.00000 LO COEFFICIENT: l,A,B,C 0 0.21949 0.00000 0.89519 1 0.266487E-01 -0.550614E+00 0 4 0 LO COEFFICIENT: l,A,B,C 1 0.96586 0.79363 0.00000 LO COEFFICIENT: l,A,B,C 1 0.14088 0.00000 -1.13634 LO COEFFICIENT: l,A,B,C 2 0.86008 3.49427 0.00000 LO COEFFICIENT: l,A,B,C 3 0.92947 0.58695 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: 12.646775 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0469 5.4106 0.6442 4.5357 0.0000 0.0000 0.0000 0.2999 0.3442 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: 1.9666 -2.4028 5.1192 -0.4530 0.0453 -0.0291 0.0181 0.0068 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: 0.0803 0.6478 0.2914 0.7891 0.5988 0.7783 4.5176 0.9120 :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 -0.04 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 -0.241148E+00 0.287329E+00 0.366786E+00 0.443609E+00 0.189077E+00 1 1 1 0 -0.241148E+00 0.287329E+00 0.366786E+00 0.443609E+00 0.189077E+00 1 1 1 1 0.441231E+00 -0.402785E-01 -0.278256E+00 -0.455912E+00 0.123366E+00 0 0 0 1 0.441231E+00 -0.402785E-01 -0.278256E+00 -0.455912E+00 0.123366E+00 0 0 0 2 0.787226E+00 0.640431E+00 -0.735506E-01 -0.329596E+00 0.569672E-02 0 0 0 2 0.787226E+00 0.640431E+00 -0.735506E-01 -0.329596E+00 0.569672E-02 0 0 0 3 0.919961E+00 0.121569E+01 -0.478895E-01 -0.294118E+00 0.190870E-02 0 0 0 3 0.919961E+00 0.121569E+01 -0.478895E-01 -0.294118E+00 0.190870E-02 0 0 0 4 0.102660E+01 0.184877E+01 -0.354532E-01 -0.270698E+00 0.884063E-03 0 0 0 4 0.102660E+01 0.184877E+01 -0.354532E-01 -0.270698E+00 0.884063E-03 0 0 0 5 0.112055E+01 0.254535E+01 -0.278518E-01 -0.252768E+00 0.475879E-03 0 0 0 5 0.112055E+01 0.254535E+01 -0.278518E-01 -0.252768E+00 0.475879E-03 0 0 0 6 0.120618E+01 0.330298E+01 -0.227036E-01 -0.238214E+00 0.281248E-03 0 0 0 6 0.120618E+01 0.330298E+01 -0.227036E-01 -0.238214E+00 0.281248E-03 0 0 0 7 0.128562E+01 0.411822E+01 -0.189961E-01 -0.226008E+00 0.177570E-03 0 0 0 7 0.128562E+01 0.411822E+01 -0.189961E-01 -0.226008E+00 0.177570E-03 0 0 0 8 0.136015E+01 0.498780E+01 -0.162107E-01 -0.215545E+00 0.117869E-03 0 0 0 8 0.136015E+01 0.498780E+01 -0.162107E-01 -0.215545E+00 0.117869E-03 0 0 0 0 0.137923E-01 0.519957E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.96148 0.63214 0.00000 LO COEFFICIENT: l,A,B,C 0 0.05423 0.00000 0.94817 LO COEFFICIENT: l,A,B,C 1 0.87364 1.38533 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: 5.503149 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7431 3.6190 0.1053 0.0266 0.0000 0.0000 0.0000 0.0417 0.0636 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: 1.7155 -0.0443 0.1382 -0.3235 0.0341 -0.3897 0.0105 -0.4539 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: 0.0276 0.7584 3.4808 0.7275 0.0712 0.8997 0.0161 0.8871 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 0.3 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 = 21.000000 SUM OF EIGENVALUES: 1.418723 QTL-B VALUE .EQ. 5.20909 in Band of energy -0.82231 ATOM= 1 L= 1 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 188 FOURIER COEFFICIENTS CALCULATED LARGEST COMPONENTS: 7 7 7 =====>>> CPU TIME SUMMARY TOTAL : 3.1 ... 100. PERCENT PART FERMI : 0.1 ... 2. PERCENT PART CLM : 0.8 ... 25. PERCENT PART FOURIR : 2.3 ... 73. PERCENT =====>>> WALL TIME SUMMARY TOTAL : 3.2 ... 100. PERCENT PART FERMI : 0.1 ... 2. PERCENT PART CLM : 0.8 ... 26. PERCENT PART FOURIR : 2.3 ... 72. PERCENT