-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = PuC-PM LATTICE = F LATTICE CONSTANTS ARE = 9.3824940 9.3824940 9.3824940 NUMBER OF ATOMS IN UNITCELL = 2 MODE OF CALCULATION IS = convenction (i,j) (j) ax bx cx (i) ay by cy az bz cz ------------BR1_REC----------- 0.66967 0.00000 0.00000 0.00000 0.66967 0.00000 0.00000 0.00000 0.66967 ------------BR2_REC----------- -0.66967 0.66967 0.66967 0.66967 -0.66967 0.66967 0.66967 0.66967 -0.66967 ------------BR1_DIR----------- 9.38249 0.00000 0.00000 0.00000 9.38249 0.00000 0.00000 0.00000 9.38249 ------------BR2_DIR----------- 0.00000 4.69125 4.69125 4.69125 0.00000 4.69125 4.69125 4.69125 0.00000 rmt(min)*kmax = 8.50000 10 10 10 8 8 8 10 10 10 gmin = 7.76256 gmax = 12.00000 cutoff distance for superposition: 16.163 unitcell range: 3 3 3 ATOM = 1 ATOMNAME =Pu LMAX = 5 LM = 0 0 4 0 4 4 6 0 6 4 Charge decomposition: total MT tail MT+tail 94.00000 90.57489 3.42540 94.00029 Calculated number of neighbours, nneig = 171 cpu time: 1.20 ATOM = 2 ATOMNAME =C LMAX = 5 LM = 0 0 4 0 4 4 6 0 6 4 Charge decomposition: total MT tail MT+tail 6.00000 5.12579 0.87422 6.00001 Calculated number of neighbours, nneig = 171 cpu time: 1.20 cpu time in make_spheres: 2.40 KXMAX,KYMAX,KZMAX 11 11 11 192 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 192 KVEC( 1) = 0 0 0 0.000000 1 KVEC( 2) = -1 -1 -1 1.159904 8 KVEC( 3) = 0 0 -2 1.339342 6 KVEC( 4) = 0 -2 -2 1.894116 12 KVEC( 5) = -1 -1 -3 2.221048 24 KVEC( 6) = -2 -2 -2 2.319809 8 KVEC( 7) = 0 0 -4 2.678684 6 KVEC( 8) = -1 -3 -3 2.919029 24 KVEC( 9) = 0 -2 -4 2.994860 24 KVEC( 10) = -2 -2 -4 3.280705 24 KVEC( 11) = -3 -3 -3 3.479713 8 KVEC( 12) = -1 -1 -5 3.479713 24 KVEC( 13) = 0 -4 -4 3.788232 12 KVEC( 14) = -1 -3 -5 3.961828 48 KVEC( 15) = -2 -4 -4 4.018027 24 KVEC( 16) = 0 0 -6 4.018027 6 KVEC( 17) = 0 -2 -6 4.235372 24 KVEC( 18) = -3 -3 -5 4.391327 24 KVEC( 19) = -2 -2 -6 4.442096 24 KVEC( 20) = -4 -4 -4 4.639618 8 KVEC( 21) = -1 -5 -5 4.782408 24 KVEC( 22) = -1 -1 -7 4.782408 24 KVEC( 23) = 0 -4 -6 4.829067 24 KVEC( 24) = -2 -4 -6 5.011360 48 KVEC( 25) = -3 -5 -5 5.143842 24 KVEC( 26) = -1 -3 -7 5.143842 48 KVEC( 27) = 0 0 -8 5.357369 6 KVEC( 28) = -3 -3 -7 5.481494 24 KVEC( 29) = -4 -4 -6 5.522250 24 KVEC( 30) = 0 -2 -8 5.522250 24 KVEC( 31) = 0 -6 -6 5.682348 12 KVEC( 32) = -2 -2 -8 5.682348 24 KVEC( 33) = -1 -5 -7 5.799522 48 KVEC( 34) = -5 -5 -5 5.799522 8 KVEC( 35) = -2 -6 -6 5.838058 24 KVEC( 36) = 0 -4 -8 5.989721 24 KVEC( 37) = -3 -5 -7 6.100994 48 KVEC( 38) = -1 -1 -9 6.100994 24 KVEC( 39) = -2 -4 -8 6.137637 48 KVEC( 40) = -4 -6 -6 6.282072 24 KVEC( 41) = -1 -3 -9 6.388255 48 KVEC( 42) = -4 -4 -8 6.561410 24 KVEC( 43) = -1 -7 -7 6.663144 24 KVEC( 44) = -5 -5 -7 6.663144 24 KVEC( 45) = -3 -3 -9 6.663144 24 KVEC( 46) = 0 -6 -8 6.696711 24 KVEC( 47) = 0 0 -10 6.696711 6 KVEC( 48) = -2 -6 -8 6.829332 48 KVEC( 49) = 0 -2 -10 6.829332 24 KVEC( 50) = -3 -7 -7 6.927132 24 KVEC( 51) = -1 -5 -9 6.927132 48 KVEC( 52) = -6 -6 -6 6.959426 8 KVEC( 53) = -2 -2 -10 6.959426 24 KVEC( 54) = -3 -5 -9 7.181423 48 KVEC( 55) = -4 -6 -8 7.212579 48 KVEC( 56) = 0 -4 -10 7.212579 24 KVEC( 57) = -2 -4 -10 7.335880 48 KVEC( 58) = -5 -7 -7 7.427012 24 KVEC( 59) = -1 -1 -11 7.427012 24 KVEC( 60) = 0 -8 -8 7.576464 12 KVEC( 61) = -1 -7 -9 7.664736 48 KVEC( 62) = -5 -5 -9 7.664736 24 KVEC( 63) = -1 -3 -11 7.664736 48 KVEC( 64) = -2 -8 -8 7.693935 24 KVEC( 65) = -4 -4 -10 7.693935 24 KVEC( 66) = 0 -6 -10 7.809640 24 KVEC( 67) = -6 -6 -8 7.809640 24 KVEC( 68) = -3 -7 -9 7.895306 48 KVEC( 69) = -3 -3 -11 7.895306 24 KVEC( 70) = -2 -6 -10 7.923656 48 KVEC( 71) = -4 -8 -8 8.036053 24 KVEC( 72) = 0 0 -12 8.036053 6 KVEC( 73) = -1 -5 -11 8.119331 48 KVEC( 74) = -7 -7 -7 8.119331 8 KVEC( 75) = 0 -2 -12 8.146901 24 KVEC( 76) = -4 -6 -10 8.256260 48 KVEC( 77) = -2 -2 -12 8.256260 24 KVEC( 78) = -5 -7 -9 8.337338 48 KVEC( 79) = -3 -5 -11 8.337338 48 KVEC( 80) = 0 -4 -12 8.470744 24 KVEC( 81) = -1 -9 -9 8.549789 24 KVEC( 82) = 0 -8 -10 8.575975 24 KVEC( 83) = -6 -8 -8 8.575975 24 KVEC( 84) = -2 -4 -12 8.575975 48 KVEC( 85) = -2 -8 -10 8.679930 48 KVEC( 86) = -3 -9 -9 8.757086 24 KVEC( 87) = -1 -7 -11 8.757086 48 KVEC( 88) = -5 -5 -11 8.757086 24 KVEC( 89) = -1 -1 -13 8.757086 24 KVEC( 90) = -6 -6 -10 8.782654 24 KVEC( 91) = -4 -4 -12 8.884191 24 KVEC( 92) = -3 -7 -11 8.959589 48 KVEC( 93) = -7 -7 -9 8.959589 24 KVEC( 94) = -1 -3 -13 8.959589 48 KVEC( 95) = -4 -8 -10 8.984581 48 KVEC( 96) = 0 -6 -12 8.984581 24 KVEC( 97) = -2 -6 -12 9.083861 48 KVEC( 98) = -5 -9 -9 9.157615 24 KVEC( 99) = -3 -3 -13 9.157615 24 KVEC( 100) = -8 -8 -8 9.279235 8 KVEC( 101) = -5 -7 -11 9.351448 48 KVEC( 102) = -1 -5 -13 9.351448 48 KVEC( 103) = -4 -6 -12 9.375396 48 KVEC( 104) = 0 0 -14 9.375396 6 KVEC( 105) = 0 -10 -10 9.470580 12 KVEC( 106) = -6 -8 -10 9.470580 48 KVEC( 107) = 0 -2 -14 9.470580 24 KVEC( 108) = -1 -9 -11 9.541345 48 KVEC( 109) = -3 -5 -13 9.541345 48 KVEC( 110) = -2 -10 -10 9.564817 24 KVEC( 111) = -2 -2 -14 9.564817 24 KVEC( 112) = 0 -8 -12 9.658134 24 KVEC( 113) = -3 -9 -11 9.727535 48 KVEC( 114) = -7 -9 -9 9.727535 24 KVEC( 115) = -2 -8 -12 9.750559 48 KVEC( 116) = 0 -4 -14 9.750559 24 KVEC( 117) = -4 -10 -10 9.842115 24 KVEC( 118) = -6 -6 -12 9.842115 24 KVEC( 119) = -2 -4 -14 9.842115 48 KVEC( 120) = -1 -7 -13 9.910228 48 KVEC( 121) = -7 -7 -11 9.910228 24 KVEC( 122) = -5 -5 -13 9.910228 24 KVEC( 123) = -4 -8 -12 10.022720 48 KVEC( 124) = -5 -9 -11 10.089613 48 KVEC( 125) = -3 -7 -13 10.089613 48 KVEC( 126) = -1 -1 -15 10.089613 24 KVEC( 127) = -8 -8 -10 10.111812 24 KVEC( 128) = -4 -4 -14 10.111812 24 KVEC( 129) = 0 -6 -14 10.200127 24 KVEC( 130) = -1 -3 -15 10.265864 48 KVEC( 131) = -6 -10 -10 10.287683 24 KVEC( 132) = -2 -6 -14 10.287683 48 KVEC( 133) = -1 -11 -11 10.439140 24 KVEC( 134) = -5 -7 -13 10.439140 48 KVEC( 135) = -9 -9 -9 10.439140 8 KVEC( 136) = -3 -3 -15 10.439140 24 KVEC( 137) = 0 -10 -12 10.460597 24 KVEC( 138) = -6 -8 -12 10.460597 48 KVEC( 139) = -2 -10 -12 10.545991 48 KVEC( 140) = -4 -6 -14 10.545991 48 KVEC( 141) = -3 -11 -11 10.609586 24 KVEC( 142) = -1 -9 -13 10.609586 48 KVEC( 143) = -7 -9 -11 10.609586 48 KVEC( 144) = -1 -5 -15 10.609586 48 KVEC( 145) = 0 0 -16 10.714738 6 KVEC( 146) = -3 -9 -13 10.777337 48 KVEC( 147) = -3 -5 -15 10.777337 48 KVEC( 148) = -4 -10 -12 10.798122 48 KVEC( 149) = 0 -8 -14 10.798122 24 KVEC( 150) = 0 -2 -16 10.798122 24 KVEC( 151) = -2 -8 -14 10.880868 48 KVEC( 152) = -8 -10 -10 10.880868 24 KVEC( 153) = -2 -2 -16 10.880868 24 KVEC( 154) = -5 -11 -11 10.942516 24 KVEC( 155) = -7 -7 -13 10.942516 24 KVEC( 156) = -6 -6 -14 10.962989 24 KVEC( 157) = -8 -8 -12 11.044499 24 KVEC( 158) = 0 -4 -16 11.044499 24 KVEC( 159) = -5 -9 -13 11.105239 48 KVEC( 160) = -1 -7 -15 11.105239 48 KVEC( 161) = -5 -5 -15 11.105239 24 KVEC( 162) = -4 -8 -14 11.125412 48 KVEC( 163) = -2 -4 -16 11.125412 48 KVEC( 164) = -6 -10 -12 11.205741 48 KVEC( 165) = -3 -7 -15 11.265612 48 KVEC( 166) = -9 -9 -11 11.265612 24 KVEC( 167) = -4 -4 -16 11.364696 24 KVEC( 168) = 12 0 -12 11.364696 12 KVEC( 169) = -7 -11 -11 11.423734 24 KVEC( 170) = -1 -1 -17 11.423734 24 KVEC( 171) = 11 -1 -13 11.423734 48 KVEC( 172) = 0 -6 -16 11.443345 24 KVEC( 173) = 12 -2 -12 11.443345 24 KVEC( 174) = -6 -8 -14 11.521458 48 KVEC( 175) = -2 -6 -16 11.521458 48 KVEC( 176) = 10 0 -14 11.521458 24 KVEC( 177) = -7 -9 -13 11.579696 48 KVEC( 178) = -5 -7 -15 11.579696 48 KVEC( 179) = -1 -3 -17 11.579696 48 KVEC( 180) = 11 -3 -13 11.579696 48 KVEC( 181) = -10 -10 -10 11.599044 8 KVEC( 182) = 10 -2 -14 11.599044 48 KVEC( 183) = 12 -4 -12 11.676115 24 KVEC( 184) = -3 -3 -17 11.733586 24 KVEC( 185) = 9 -1 -15 11.733586 48 KVEC( 186) = -8 -10 -12 11.752681 48 KVEC( 187) = -4 -6 -16 11.752681 48 KVEC( 188) = 10 -4 -14 11.828750 48 KVEC( 189) = -1 -5 -17 11.885483 48 KVEC( 190) = 9 -3 -15 11.885483 48 KVEC( 191) = 11 -5 -13 11.885483 48 KVEC( 192) = 8 0 -16 11.979441 24 SIZE INCLUDING STAR MEMBERS = 5985 65 FOURIER COEFFICIENTS CALCULATED UP TO GMIN 192 FOURIER COEFFICIENTS CALCULATED UP TO GMAX LARGEST COMPONENTS: 17 17 17 MINIMUM FFT-mesh in LAPW0 36 36 36 Pu 1 Kappe: a,b,eps: 2.30626 4.93960 0.03181 C 2 Kappe: a,b,eps: 2.34330 2.02833 0.04465 cpu time in interstitial (total): 0.04 cpu time in dstart: 2.44