-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = CmC-PM LATTICE = F LATTICE CONSTANTS ARE = 9.4108400 9.4108400 9.4108400 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----------- 0.66765 0.00000 0.00000 0.00000 0.66765 0.00000 0.00000 0.00000 0.66765 ------------BR2_REC----------- -0.66765 0.66765 0.66765 0.66765 -0.66765 0.66765 0.66765 0.66765 -0.66765 ------------BR1_DIR----------- 9.41084 0.00000 0.00000 0.00000 9.41084 0.00000 0.00000 0.00000 9.41084 ------------BR2_DIR----------- 0.00000 4.70542 4.70542 4.70542 0.00000 4.70542 4.70542 4.70542 0.00000 rmt(min)*kmax = 9.00000 12 12 12 10 10 10 12 12 12 gmin = 8.18182 gmax = 14.00000 cutoff distance for superposition: 16.060 unitcell range: 3 3 3 ATOM = 1 ATOMNAME =Cm LMAX = 5 LM = 0 0 4 0 4 4 6 0 6 4 Charge decomposition: total MT tail MT+tail 96.00000 92.81786 3.18227 96.00013 Calculated number of neighbours, nneig = 171 cpu time: 1.22 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 5.13708 0.86292 6.00001 Calculated number of neighbours, nneig = 171 cpu time: 1.20 cpu time in make_spheres: 2.42 KXMAX,KYMAX,KZMAX 13 13 13 292 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 292 KVEC( 1) = 0 0 0 0.000000 1 KVEC( 2) = -1 -1 -1 1.156411 8 KVEC( 3) = 0 0 -2 1.335308 6 KVEC( 4) = 0 -2 -2 1.888411 12 KVEC( 5) = -1 -1 -3 2.214358 24 KVEC( 6) = -2 -2 -2 2.312821 8 KVEC( 7) = 0 0 -4 2.670616 6 KVEC( 8) = -1 -3 -3 2.910236 24 KVEC( 9) = 0 -2 -4 2.985840 24 KVEC( 10) = -2 -2 -4 3.270823 24 KVEC( 11) = -3 -3 -3 3.469232 8 KVEC( 12) = -1 -1 -5 3.469232 24 KVEC( 13) = 0 -4 -4 3.776822 12 KVEC( 14) = -1 -3 -5 3.949895 48 KVEC( 15) = -2 -4 -4 4.005924 24 KVEC( 16) = 0 0 -6 4.005924 6 KVEC( 17) = 0 -2 -6 4.222615 24 KVEC( 18) = -3 -3 -5 4.378100 24 KVEC( 19) = -2 -2 -6 4.428716 24 KVEC( 20) = -4 -4 -4 4.625643 8 KVEC( 21) = -1 -5 -5 4.768004 24 KVEC( 22) = -1 -1 -7 4.768004 24 KVEC( 23) = 0 -4 -6 4.814522 24 KVEC( 24) = -2 -4 -6 4.996265 48 KVEC( 25) = -3 -5 -5 5.128348 24 KVEC( 26) = -1 -3 -7 5.128348 48 KVEC( 27) = 0 0 -8 5.341232 6 KVEC( 28) = -3 -3 -7 5.464984 24 KVEC( 29) = -4 -4 -6 5.505616 24 KVEC( 30) = 0 -2 -8 5.505616 24 KVEC( 31) = 0 -6 -6 5.665232 12 KVEC( 32) = -2 -2 -8 5.665232 24 KVEC( 33) = -1 -5 -7 5.782054 48 KVEC( 34) = -5 -5 -5 5.782054 8 KVEC( 35) = -2 -6 -6 5.820473 24 KVEC( 36) = 0 -4 -8 5.971679 24 KVEC( 37) = -3 -5 -7 6.082618 48 KVEC( 38) = -1 -1 -9 6.082618 24 KVEC( 39) = -2 -4 -8 6.119150 48 KVEC( 40) = -4 -6 -6 6.263150 24 KVEC( 41) = -1 -3 -9 6.369014 48 KVEC( 42) = -4 -4 -8 6.541647 24 KVEC( 43) = -1 -7 -7 6.643074 24 KVEC( 44) = -5 -5 -7 6.643074 24 KVEC( 45) = -3 -3 -9 6.643074 24 KVEC( 46) = 0 -6 -8 6.676540 24 KVEC( 47) = 0 0 -10 6.676540 6 KVEC( 48) = -2 -6 -8 6.808762 48 KVEC( 49) = 0 -2 -10 6.808762 24 KVEC( 50) = -3 -7 -7 6.906267 24 KVEC( 51) = -1 -5 -9 6.906267 48 KVEC( 52) = -6 -6 -6 6.938464 8 KVEC( 53) = -2 -2 -10 6.938464 24 KVEC( 54) = -3 -5 -9 7.159792 48 KVEC( 55) = -4 -6 -8 7.190854 48 KVEC( 56) = 0 -4 -10 7.190854 24 KVEC( 57) = -2 -4 -10 7.313784 48 KVEC( 58) = -5 -7 -7 7.404641 24 KVEC( 59) = -1 -1 -11 7.404641 24 KVEC( 60) = 0 -8 -8 7.553643 12 KVEC( 61) = -1 -7 -9 7.641650 48 KVEC( 62) = -5 -5 -9 7.641650 24 KVEC( 63) = -1 -3 -11 7.641650 48 KVEC( 64) = -2 -8 -8 7.670761 24 KVEC( 65) = -4 -4 -10 7.670761 24 KVEC( 66) = 0 -6 -10 7.786117 24 KVEC( 67) = -6 -6 -8 7.786117 24 KVEC( 68) = -3 -7 -9 7.871525 48 KVEC( 69) = -3 -3 -11 7.871525 24 KVEC( 70) = -2 -6 -10 7.899789 48 KVEC( 71) = -4 -8 -8 8.011848 24 KVEC( 72) = 0 0 -12 8.011848 6 KVEC( 73) = -1 -5 -11 8.094875 48 KVEC( 74) = -7 -7 -7 8.094875 8 KVEC( 75) = 0 -2 -12 8.122362 24 KVEC( 76) = -4 -6 -10 8.231392 48 KVEC( 77) = -2 -2 -12 8.231392 24 KVEC( 78) = -5 -7 -9 8.312226 48 KVEC( 79) = -3 -5 -11 8.312226 48 KVEC( 80) = 0 -4 -12 8.445230 24 KVEC( 81) = -1 -9 -9 8.524036 24 KVEC( 82) = 0 -8 -10 8.550143 24 KVEC( 83) = -6 -8 -8 8.550143 24 KVEC( 84) = -2 -4 -12 8.550143 48 KVEC( 85) = -2 -8 -10 8.653785 48 KVEC( 86) = -3 -9 -9 8.730709 24 KVEC( 87) = -1 -7 -11 8.730709 48 KVEC( 88) = -5 -5 -11 8.730709 24 KVEC( 89) = -1 -1 -13 8.730709 24 KVEC( 90) = -6 -6 -10 8.756201 24 KVEC( 91) = -4 -4 -12 8.857432 24 KVEC( 92) = -3 -7 -11 8.932602 48 KVEC( 93) = -7 -7 -9 8.932602 24 KVEC( 94) = -1 -3 -13 8.932602 48 KVEC( 95) = -4 -8 -10 8.957519 48 KVEC( 96) = 0 -6 -12 8.957519 24 KVEC( 97) = -2 -6 -12 9.056500 48 KVEC( 98) = -5 -9 -9 9.130032 24 KVEC( 99) = -3 -3 -13 9.130032 24 KVEC( 100) = -8 -8 -8 9.251286 8 KVEC( 101) = -5 -7 -11 9.323281 48 KVEC( 102) = -1 -5 -13 9.323281 48 KVEC( 103) = -4 -6 -12 9.347157 48 KVEC( 104) = 0 0 -14 9.347157 6 KVEC( 105) = 0 -10 -10 9.442054 12 KVEC( 106) = -6 -8 -10 9.442054 48 KVEC( 107) = 0 -2 -14 9.442054 24 KVEC( 108) = -1 -9 -11 9.512606 48 KVEC( 109) = -3 -5 -13 9.512606 48 KVEC( 110) = -2 -10 -10 9.536007 24 KVEC( 111) = -2 -2 -14 9.536007 24 KVEC( 112) = 0 -8 -12 9.629043 24 KVEC( 113) = -3 -9 -11 9.698235 48 KVEC( 114) = -7 -9 -9 9.698235 24 KVEC( 115) = -2 -8 -12 9.721189 48 KVEC( 116) = 0 -4 -14 9.721189 24 KVEC( 117) = -4 -10 -10 9.812470 24 KVEC( 118) = -6 -6 -12 9.812470 24 KVEC( 119) = -2 -4 -14 9.812470 48 KVEC( 120) = -1 -7 -13 9.880377 48 KVEC( 121) = -7 -7 -11 9.880377 24 KVEC( 122) = -5 -5 -13 9.880377 24 KVEC( 123) = -4 -8 -12 9.992531 48 KVEC( 124) = -5 -9 -11 10.059222 48 KVEC( 125) = -3 -7 -13 10.059222 48 KVEC( 126) = -1 -1 -15 10.059222 24 KVEC( 127) = -8 -8 -10 10.081355 24 KVEC( 128) = -4 -4 -14 10.081355 24 KVEC( 129) = 0 -6 -14 10.169403 24 KVEC( 130) = -1 -3 -15 10.234943 48 KVEC( 131) = -6 -10 -10 10.256696 24 KVEC( 132) = -2 -6 -14 10.256696 48 KVEC( 133) = -1 -11 -11 10.407696 24 KVEC( 134) = -5 -7 -13 10.407696 48 KVEC( 135) = -9 -9 -9 10.407696 8 KVEC( 136) = -3 -3 -15 10.407696 24 KVEC( 137) = 0 -10 -12 10.429089 24 KVEC( 138) = -6 -8 -12 10.429089 48 KVEC( 139) = -2 -10 -12 10.514226 48 KVEC( 140) = -4 -6 -14 10.514226 48 KVEC( 141) = -3 -11 -11 10.577629 24 KVEC( 142) = -1 -9 -13 10.577629 48 KVEC( 143) = -7 -9 -11 10.577629 48 KVEC( 144) = -1 -5 -15 10.577629 48 KVEC( 145) = 0 0 -16 10.682465 6 KVEC( 146) = -3 -9 -13 10.744875 48 KVEC( 147) = -3 -5 -15 10.744875 48 KVEC( 148) = -4 -10 -12 10.765598 48 KVEC( 149) = 0 -8 -14 10.765598 24 KVEC( 150) = 0 -2 -16 10.765598 24 KVEC( 151) = -2 -8 -14 10.848094 48 KVEC( 152) = -8 -10 -10 10.848094 24 KVEC( 153) = -2 -2 -16 10.848094 24 KVEC( 154) = -5 -11 -11 10.909557 24 KVEC( 155) = -7 -7 -13 10.909557 24 KVEC( 156) = -6 -6 -14 10.929968 24 KVEC( 157) = -8 -8 -12 11.011232 24 KVEC( 158) = 0 -4 -16 11.011232 24 KVEC( 159) = -5 -9 -13 11.071790 48 KVEC( 160) = -1 -7 -15 11.071790 48 KVEC( 161) = -5 -5 -15 11.071790 24 KVEC( 162) = -4 -8 -14 11.091902 48 KVEC( 163) = -2 -4 -16 11.091902 48 KVEC( 164) = -6 -10 -12 11.171989 48 KVEC( 165) = -3 -7 -15 11.231679 48 KVEC( 166) = -9 -9 -11 11.231679 24 KVEC( 167) = 0 -12 -12 11.330465 12 KVEC( 168) = -4 -4 -16 11.330465 24 KVEC( 169) = -1 -11 -13 11.389325 48 KVEC( 170) = -7 -11 -11 11.389325 24 KVEC( 171) = -1 -1 -17 11.389325 24 KVEC( 172) = -2 -12 -12 11.408877 24 KVEC( 173) = 0 -6 -16 11.408877 24 KVEC( 174) = 0 -10 -14 11.486754 24 KVEC( 175) = -6 -8 -14 11.486754 48 KVEC( 176) = -2 -6 -16 11.486754 48 KVEC( 177) = -3 -11 -13 11.544818 48 KVEC( 178) = -7 -9 -13 11.544818 48 KVEC( 179) = -5 -7 -15 11.544818 48 KVEC( 180) = -1 -3 -17 11.544818 48 KVEC( 181) = -2 -10 -14 11.564107 48 KVEC( 182) = -10 -10 -10 11.564107 8 KVEC( 183) = -4 -12 -12 11.640946 24 KVEC( 184) = -1 -9 -15 11.698244 48 KVEC( 185) = -3 -3 -17 11.698244 24 KVEC( 186) = -8 -10 -12 11.717281 48 KVEC( 187) = -4 -6 -16 11.717281 48 KVEC( 188) = -4 -10 -14 11.793122 48 KVEC( 189) = -5 -11 -13 11.849684 48 KVEC( 190) = -3 -9 -15 11.849684 48 KVEC( 191) = -1 -5 -17 11.849684 48 KVEC( 192) = 0 -8 -16 11.943358 24 KVEC( 193) = -7 -7 -15 11.999212 24 KVEC( 194) = -9 -11 -11 11.999212 24 KVEC( 195) = -3 -5 -17 11.999212 48 KVEC( 196) = -6 -12 -12 12.017773 24 KVEC( 197) = -2 -8 -16 12.017773 48 KVEC( 198) = -8 -8 -14 12.017773 24 KVEC( 199) = 0 0 -18 12.017773 6 KVEC( 200) = -6 -6 -16 12.091729 24 KVEC( 201) = 0 -2 -18 12.091729 24 KVEC( 202) = -5 -9 -15 12.146901 48 KVEC( 203) = -9 -9 -13 12.146901 24 KVEC( 204) = -6 -10 -14 12.165235 48 KVEC( 205) = -2 -2 -18 12.165235 24 KVEC( 206) = -4 -8 -16 12.238301 48 KVEC( 207) = -1 -13 -13 12.292814 24 KVEC( 208) = -7 -11 -13 12.292814 48 KVEC( 209) = -1 -7 -17 12.292814 48 KVEC( 210) = -5 -5 -17 12.292814 24 KVEC( 211) = 0 -12 -14 12.310932 24 KVEC( 212) = 0 -4 -18 12.310932 24 KVEC( 213) = -2 -12 -14 12.383138 48 KVEC( 214) = -10 -10 -12 12.383138 24 KVEC( 215) = -2 -4 -18 12.383138 48 KVEC( 216) = -3 -13 -13 12.437017 24 KVEC( 217) = -1 -11 -15 12.437017 48 KVEC( 218) = -3 -7 -17 12.437017 48 KVEC( 219) = -8 -12 -12 12.526300 24 KVEC( 220) = -3 -11 -15 12.579566 48 KVEC( 221) = -7 -9 -15 12.579566 48 KVEC( 222) = -4 -12 -14 12.597271 48 KVEC( 223) = 0 -10 -16 12.597271 24 KVEC( 224) = -6 -8 -16 12.597271 48 KVEC( 225) = -4 -4 -18 12.597271 24 KVEC( 226) = -2 -10 -16 12.667845 48 KVEC( 227) = -8 -10 -14 12.667845 48 KVEC( 228) = 0 -6 -18 12.667845 24 KVEC( 229) = -5 -13 -13 12.720518 24 KVEC( 230) = -5 -7 -17 12.720518 48 KVEC( 231) = -11 -11 -11 12.720518 8 KVEC( 232) = -1 -1 -19 12.720518 24 KVEC( 233) = -2 -6 -18 12.738027 48 KVEC( 234) = -5 -11 -15 12.859925 48 KVEC( 235) = -1 -9 -17 12.859925 48 KVEC( 236) = -9 -11 -13 12.859925 48 KVEC( 237) = -1 -3 -19 12.859925 48 KVEC( 238) = -4 -10 -16 12.877245 48 KVEC( 239) = -6 -12 -14 12.946292 48 KVEC( 240) = -4 -6 -18 12.946292 48 KVEC( 241) = -3 -9 -17 12.997837 48 KVEC( 242) = -3 -3 -19 12.997837 24 KVEC( 243) = -8 -8 -16 13.083294 24 KVEC( 244) = -7 -13 -13 13.134301 24 KVEC( 245) = -9 -9 -15 13.134301 24 KVEC( 246) = -7 -7 -17 13.134301 24 KVEC( 247) = -1 -5 -19 13.134301 48 KVEC( 248) = 0 -8 -18 13.151259 24 KVEC( 249) = -10 -12 -12 13.151259 24 KVEC( 250) = -6 -10 -16 13.218875 48 KVEC( 251) = -2 -8 -18 13.218875 48 KVEC( 252) = 14 0 -14 13.218875 12 KVEC( 253) = -7 -11 -15 13.269362 48 KVEC( 254) = -5 -9 -17 13.269362 48 KVEC( 255) = -3 -5 -19 13.269362 48 KVEC( 256) = 13 -1 -15 13.269362 48 KVEC( 257) = -10 -10 -14 13.286148 24 KVEC( 258) = -6 -6 -18 13.286148 24 KVEC( 259) = 14 -2 -14 13.286148 24 KVEC( 260) = 0 0 -20 13.353081 6 KVEC( 261) = 12 0 -16 13.353081 24 KVEC( 262) = 13 -3 -15 13.403061 48 KVEC( 263) = -8 -12 -14 13.419680 48 KVEC( 264) = -4 -8 -18 13.419680 48 KVEC( 265) = 0 -2 -20 13.419680 24 KVEC( 266) = 12 -2 -16 13.419680 48 KVEC( 267) = -2 -2 -20 13.485950 24 KVEC( 268) = 14 -4 -14 13.485950 24 KVEC( 269) = -1 -7 -19 13.535440 48 KVEC( 270) = -11 -11 -13 13.535440 24 KVEC( 271) = -5 -5 -19 13.535440 24 KVEC( 272) = 11 -1 -17 13.535440 48 KVEC( 273) = 0 -4 -20 13.617524 24 KVEC( 274) = 12 -4 -16 13.617524 48 KVEC( 275) = -7 -9 -17 13.666537 48 KVEC( 276) = -9 -13 -13 13.666537 24 KVEC( 277) = -3 -7 -19 13.666537 48 KVEC( 278) = 11 -3 -17 13.666537 48 KVEC( 279) = 13 -5 -15 13.666537 48 KVEC( 280) = -8 -10 -16 13.682836 48 KVEC( 281) = -2 -4 -20 13.682836 48 KVEC( 282) = -6 -8 -18 13.747838 48 KVEC( 283) = 10 0 -18 13.747838 24 KVEC( 284) = -9 -11 -15 13.796389 48 KVEC( 285) = 10 -2 -18 13.812534 48 KVEC( 286) = 14 -6 -14 13.812534 24 KVEC( 287) = -12 -12 -12 13.876929 8 KVEC( 288) = -4 -4 -20 13.876929 24 KVEC( 289) = -5 -7 -19 13.925029 48 KVEC( 290) = 11 -5 -17 13.925029 48 KVEC( 291) = 0 -6 -20 13.941026 24 KVEC( 292) = 12 -6 -16 13.941026 48 SIZE INCLUDING STAR MEMBERS = 9577 75 FOURIER COEFFICIENTS CALCULATED UP TO GMIN 292 FOURIER COEFFICIENTS CALCULATED UP TO GMAX LARGEST COMPONENTS: 20 20 20 MINIMUM FFT-mesh in LAPW0 45 45 45 Cm 1 Kappe: a,b,eps: 2.30112 4.58102 0.03174 C 2 Kappe: a,b,eps: 2.34120 2.00189 0.04419 cpu time in interstitial (total): 0.05 cpu time in dstart: 2.47