-------------------------------------------------- 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 = convenction (i,j) (j) ax bx cx (i) ay by cy az bz cz ------------BR1_REC----------- 0.66233 0.00000 0.00000 0.00000 0.66233 0.00000 0.00000 0.00000 0.66233 ------------BR2_REC----------- -0.66233 0.66233 0.66233 0.66233 -0.66233 0.66233 0.66233 0.66233 -0.66233 ------------BR1_DIR----------- 9.48643 0.00000 0.00000 0.00000 9.48643 0.00000 0.00000 0.00000 9.48643 ------------BR2_DIR----------- 0.00000 4.74321 4.74321 4.74321 0.00000 4.74321 4.74321 4.74321 0.00000 rmt(min)*kmax = 7.00000 10 10 10 9 9 9 10 10 10 gmin = 6.30631 gmax = 12.00000 cutoff distance for superposition: 16.013 unitcell range: 3 3 3 ATOM = 1 ATOMNAME =Am LMAX = 5 LM = 0 0 4 0 4 4 6 0 6 4 Charge decomposition: total MT tail MT+tail 95.00000 91.76680 3.23334 95.00013 Calculated number of neighbours, nneig = 171 cpu time: 1.23 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 5.16406 0.83596 6.00001 Calculated number of neighbours, nneig = 171 cpu time: 1.23 cpu time in make_spheres: 2.46 KXMAX,KYMAX,KZMAX 11 11 11 201 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 201 KVEC( 1) = 0 0 0 0.000000 1 KVEC( 2) = -1 -1 -1 1.147196 8 KVEC( 3) = 0 0 -2 1.324668 6 KVEC( 4) = 0 -2 -2 1.873364 12 KVEC( 5) = -1 -1 -3 2.196714 24 KVEC( 6) = -2 -2 -2 2.294393 8 KVEC( 7) = 0 0 -4 2.649336 6 KVEC( 8) = -1 -3 -3 2.887047 24 KVEC( 9) = 0 -2 -4 2.962048 24 KVEC( 10) = -2 -2 -4 3.244761 24 KVEC( 11) = -3 -3 -3 3.441589 8 KVEC( 12) = -1 -1 -5 3.441589 24 KVEC( 13) = 0 -4 -4 3.746727 12 KVEC( 14) = -1 -3 -5 3.918421 48 KVEC( 15) = -2 -4 -4 3.974005 24 KVEC( 16) = 0 0 -6 3.974005 6 KVEC( 17) = 0 -2 -6 4.188969 24 KVEC( 18) = -3 -3 -5 4.343215 24 KVEC( 19) = -2 -2 -6 4.393427 24 KVEC( 20) = -4 -4 -4 4.588785 8 KVEC( 21) = -1 -5 -5 4.730011 24 KVEC( 22) = -1 -1 -7 4.730011 24 KVEC( 23) = 0 -4 -6 4.776159 24 KVEC( 24) = -2 -4 -6 4.956454 48 KVEC( 25) = -3 -5 -5 5.087485 24 KVEC( 26) = -1 -3 -7 5.087485 48 KVEC( 27) = 0 0 -8 5.298673 6 KVEC( 28) = -3 -3 -7 5.421438 24 KVEC( 29) = -4 -4 -6 5.461747 24 KVEC( 30) = 0 -2 -8 5.461747 24 KVEC( 31) = 0 -6 -6 5.620091 12 KVEC( 32) = -2 -2 -8 5.620091 24 KVEC( 33) = -1 -5 -7 5.735981 48 KVEC( 34) = -5 -5 -5 5.735981 8 KVEC( 35) = -2 -6 -6 5.774095 24 KVEC( 36) = 0 -4 -8 5.924096 24 KVEC( 37) = -3 -5 -7 6.034151 48 KVEC( 38) = -1 -1 -9 6.034151 24 KVEC( 39) = -2 -4 -8 6.070392 48 KVEC( 40) = -4 -6 -6 6.213244 24 KVEC( 41) = -1 -3 -9 6.318265 48 KVEC( 42) = -4 -4 -8 6.489522 24 KVEC( 43) = -1 -7 -7 6.590141 24 KVEC( 44) = -5 -5 -7 6.590141 24 KVEC( 45) = -3 -3 -9 6.590141 24 KVEC( 46) = 0 -6 -8 6.623341 24 KVEC( 47) = 0 0 -10 6.623341 6 KVEC( 48) = -2 -6 -8 6.754509 48 KVEC( 49) = 0 -2 -10 6.754509 24 KVEC( 50) = -3 -7 -7 6.851237 24 KVEC( 51) = -1 -5 -9 6.851237 48 KVEC( 52) = -6 -6 -6 6.883178 8 KVEC( 53) = -2 -2 -10 6.883178 24 KVEC( 54) = -3 -5 -9 7.102742 48 KVEC( 55) = -4 -6 -8 7.133556 48 KVEC( 56) = 0 -4 -10 7.133556 24 KVEC( 57) = -2 -4 -10 7.255506 48 KVEC( 58) = -5 -7 -7 7.345640 24 KVEC( 59) = -1 -1 -11 7.345640 24 KVEC( 60) = 0 -8 -8 7.493455 12 KVEC( 61) = -1 -7 -9 7.580760 48 KVEC( 62) = -5 -5 -9 7.580760 24 KVEC( 63) = -1 -3 -11 7.580760 48 KVEC( 64) = -2 -8 -8 7.609639 24 KVEC( 65) = -4 -4 -10 7.609639 24 KVEC( 66) = 0 -6 -10 7.724076 24 KVEC( 67) = -6 -6 -8 7.724076 24 KVEC( 68) = -3 -7 -9 7.808804 48 KVEC( 69) = -3 -3 -11 7.808804 24 KVEC( 70) = -2 -6 -10 7.836843 48 KVEC( 71) = -4 -8 -8 7.948009 24 KVEC( 72) = 0 0 -12 7.948009 6 KVEC( 73) = -1 -5 -11 8.030374 48 KVEC( 74) = -7 -7 -7 8.030374 8 KVEC( 75) = 0 -2 -12 8.057642 24 KVEC( 76) = -4 -6 -10 8.165803 48 KVEC( 77) = -2 -2 -12 8.165803 24 KVEC( 78) = -5 -7 -9 8.245993 48 KVEC( 79) = -3 -5 -11 8.245993 48 KVEC( 80) = 0 -4 -12 8.377937 24 KVEC( 81) = -1 -9 -9 8.456116 24 KVEC( 82) = 0 -8 -10 8.482015 24 KVEC( 83) = -6 -8 -8 8.482015 24 KVEC( 84) = -2 -4 -12 8.482015 48 KVEC( 85) = -2 -8 -10 8.584831 48 KVEC( 86) = -3 -9 -9 8.661142 24 KVEC( 87) = -1 -7 -11 8.661142 48 KVEC( 88) = -5 -5 -11 8.661142 24 KVEC( 89) = -1 -1 -13 8.661142 24 KVEC( 90) = -6 -6 -10 8.686430 24 KVEC( 91) = -4 -4 -12 8.786855 24 KVEC( 92) = -3 -7 -11 8.861426 48 KVEC( 93) = -7 -7 -9 8.861426 24 KVEC( 94) = -1 -3 -13 8.861426 48 KVEC( 95) = -4 -8 -10 8.886144 48 KVEC( 96) = 0 -6 -12 8.886144 24 KVEC( 97) = -2 -6 -12 8.984337 48 KVEC( 98) = -5 -9 -9 9.057282 24 KVEC( 99) = -3 -3 -13 9.057282 24 KVEC( 100) = -8 -8 -8 9.177570 8 KVEC( 101) = -5 -7 -11 9.248992 48 KVEC( 102) = -1 -5 -13 9.248992 48 KVEC( 103) = -4 -6 -12 9.272677 48 KVEC( 104) = 0 0 -14 9.272677 6 KVEC( 105) = 0 -10 -10 9.366819 12 KVEC( 106) = -6 -8 -10 9.366819 48 KVEC( 107) = 0 -2 -14 9.366819 24 KVEC( 108) = -1 -9 -11 9.436808 48 KVEC( 109) = -3 -5 -13 9.436808 48 KVEC( 110) = -2 -10 -10 9.460023 24 KVEC( 111) = -2 -2 -14 9.460023 24 KVEC( 112) = 0 -8 -12 9.552318 24 KVEC( 113) = -3 -9 -11 9.620958 48 KVEC( 114) = -7 -9 -9 9.620958 24 KVEC( 115) = -2 -8 -12 9.643730 48 KVEC( 116) = 0 -4 -14 9.643730 24 KVEC( 117) = -4 -10 -10 9.734283 24 KVEC( 118) = -6 -6 -12 9.734283 24 KVEC( 119) = -2 -4 -14 9.734283 48 KVEC( 120) = -1 -7 -13 9.801649 48 KVEC( 121) = -7 -7 -11 9.801649 24 KVEC( 122) = -5 -5 -13 9.801649 24 KVEC( 123) = -4 -8 -12 9.912909 48 KVEC( 124) = -5 -9 -11 9.979069 48 KVEC( 125) = -3 -7 -13 9.979069 48 KVEC( 126) = -1 -1 -15 9.979069 24 KVEC( 127) = -8 -8 -10 10.001025 24 KVEC( 128) = -4 -4 -14 10.001025 24 KVEC( 129) = 0 -6 -14 10.088372 24 KVEC( 130) = -1 -3 -15 10.153389 48 KVEC( 131) = -6 -10 -10 10.174969 24 KVEC( 132) = -2 -6 -14 10.174969 48 KVEC( 133) = -1 -11 -11 10.324767 24 KVEC( 134) = -5 -7 -13 10.324767 48 KVEC( 135) = -9 -9 -9 10.324767 8 KVEC( 136) = -3 -3 -15 10.324767 24 KVEC( 137) = 0 -10 -12 10.345989 24 KVEC( 138) = -6 -8 -12 10.345989 48 KVEC( 139) = -2 -10 -12 10.430448 48 KVEC( 140) = -4 -6 -14 10.430448 48 KVEC( 141) = -3 -11 -11 10.493345 24 KVEC( 142) = -1 -9 -13 10.493345 48 KVEC( 143) = -7 -9 -11 10.493345 48 KVEC( 144) = -1 -5 -15 10.493345 48 KVEC( 145) = 0 0 -16 10.597345 6 KVEC( 146) = -3 -9 -13 10.659258 48 KVEC( 147) = -3 -5 -15 10.659258 48 KVEC( 148) = -4 -10 -12 10.679816 48 KVEC( 149) = 0 -8 -14 10.679816 24 KVEC( 150) = 0 -2 -16 10.679816 24 KVEC( 151) = -2 -8 -14 10.761655 48 KVEC( 152) = -8 -10 -10 10.761655 24 KVEC( 153) = -2 -2 -16 10.761655 24 KVEC( 154) = -5 -11 -11 10.822628 24 KVEC( 155) = -7 -7 -13 10.822628 24 KVEC( 156) = -6 -6 -14 10.842876 24 KVEC( 157) = -8 -8 -12 10.923494 24 KVEC( 158) = 0 -4 -16 10.923494 24 KVEC( 159) = -5 -9 -13 10.983568 48 KVEC( 160) = -1 -7 -15 10.983568 48 KVEC( 161) = -5 -5 -15 10.983568 24 KVEC( 162) = -4 -8 -14 11.003520 48 KVEC( 163) = -2 -4 -16 11.003520 48 KVEC( 164) = -6 -10 -12 11.082969 48 KVEC( 165) = -3 -7 -15 11.142184 48 KVEC( 166) = -9 -9 -11 11.142184 24 KVEC( 167) = -4 -4 -16 11.240182 24 KVEC( 168) = 12 0 -12 11.240182 12 KVEC( 169) = -7 -11 -11 11.298573 24 KVEC( 170) = -1 -1 -17 11.298573 24 KVEC( 171) = 11 -1 -13 11.298573 48 KVEC( 172) = 0 -6 -16 11.317970 24 KVEC( 173) = 12 -2 -12 11.317970 24 KVEC( 174) = -6 -8 -14 11.395227 48 KVEC( 175) = -2 -6 -16 11.395227 48 KVEC( 176) = 10 0 -14 11.395227 24 KVEC( 177) = -7 -9 -13 11.452827 48 KVEC( 178) = -5 -7 -15 11.452827 48 KVEC( 179) = -1 -3 -17 11.452827 48 KVEC( 180) = 11 -3 -13 11.452827 48 KVEC( 181) = -10 -10 -10 11.471963 8 KVEC( 182) = 10 -2 -14 11.471963 48 KVEC( 183) = 12 -4 -12 11.548189 24 KVEC( 184) = -3 -3 -17 11.605031 24 KVEC( 185) = 9 -1 -15 11.605031 48 KVEC( 186) = -8 -10 -12 11.623916 48 KVEC( 187) = -4 -6 -16 11.623916 48 KVEC( 188) = 10 -4 -14 11.699153 48 KVEC( 189) = -1 -5 -17 11.755264 48 KVEC( 190) = 9 -3 -15 11.755264 48 KVEC( 191) = 11 -5 -13 11.755264 48 KVEC( 192) = 8 0 -16 11.848192 24 KVEC( 193) = -7 -7 -15 11.903601 24 KVEC( 194) = -9 -11 -11 11.903601 24 KVEC( 195) = -3 -5 -17 11.903601 48 KVEC( 196) = -8 -8 -14 11.922014 24 KVEC( 197) = 0 0 -18 11.922014 6 KVEC( 198) = 8 -2 -16 11.922014 48 KVEC( 199) = 12 -6 -12 11.922014 24 KVEC( 200) = -6 -6 -16 11.995381 24 KVEC( 201) = 0 -2 -18 11.995381 24 SIZE INCLUDING STAR MEMBERS = 6231 40 FOURIER COEFFICIENTS CALCULATED UP TO GMIN 201 FOURIER COEFFICIENTS CALCULATED UP TO GMAX LARGEST COMPONENTS: 18 18 18 MINIMUM FFT-mesh in LAPW0 40 40 40 Am 1 Kappe: a,b,eps: 2.27607 4.59235 0.03283 C 2 Kappe: a,b,eps: 2.34947 1.93021 0.04206 cpu time in interstitial (total): 0.04 cpu time in dstart: 2.50