-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = UC-PM LATTICE = F LATTICE CONSTANTS ARE = 9.3730450 9.3730450 9.3730450 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----------- 0.67035 0.00000 0.00000 0.00000 0.67035 0.00000 0.00000 0.00000 0.67035 ------------BR2_REC----------- -0.67035 0.67035 0.67035 0.67035 -0.67035 0.67035 0.67035 0.67035 -0.67035 ------------BR1_DIR----------- 9.37304 0.00000 0.00000 0.00000 9.37304 0.00000 0.00000 0.00000 9.37304 ------------BR2_DIR----------- 0.00000 4.68652 4.68652 4.68652 0.00000 4.68652 4.68652 4.68652 0.00000 rmt(min)*kmax = 9.00000 12 12 12 10 10 10 12 12 12 gmin = 8.21918 gmax = 14.00000 cutoff distance for superposition: 16.163 unitcell range: 3 3 3 ATOM = 1 ATOMNAME =U LMAX = 5 LM = 0 0 4 0 4 4 6 0 6 4 Charge decomposition: total MT tail MT+tail 92.00000 88.33805 3.66211 92.00016 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 5.12579 0.87422 6.00001 Calculated number of neighbours, nneig = 171 cpu time: 1.24 cpu time in make_spheres: 2.46 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 1.161074 8 KVEC( 3) = 0 0 -2 1.340692 6 KVEC( 4) = 0 -2 -2 1.896025 12 KVEC( 5) = -1 -1 -3 2.223287 24 KVEC( 6) = -2 -2 -2 2.322147 8 KVEC( 7) = 0 0 -4 2.681385 6 KVEC( 8) = -1 -3 -3 2.921971 24 KVEC( 9) = 0 -2 -4 2.997879 24 KVEC( 10) = -2 -2 -4 3.284012 24 KVEC( 11) = -3 -3 -3 3.483221 8 KVEC( 12) = -1 -1 -5 3.483221 24 KVEC( 13) = 0 -4 -4 3.792051 12 KVEC( 14) = -1 -3 -5 3.965822 48 KVEC( 15) = -2 -4 -4 4.022077 24 KVEC( 16) = 0 0 -6 4.022077 6 KVEC( 17) = 0 -2 -6 4.239642 24 KVEC( 18) = -3 -3 -5 4.395754 24 KVEC( 19) = -2 -2 -6 4.446574 24 KVEC( 20) = -4 -4 -4 4.644295 8 KVEC( 21) = -1 -5 -5 4.787230 24 KVEC( 22) = -1 -1 -7 4.787230 24 KVEC( 23) = 0 -4 -6 4.833935 24 KVEC( 24) = -2 -4 -6 5.016412 48 KVEC( 25) = -3 -5 -5 5.149027 24 KVEC( 26) = -1 -3 -7 5.149027 48 KVEC( 27) = 0 0 -8 5.362770 6 KVEC( 28) = -3 -3 -7 5.487020 24 KVEC( 29) = -4 -4 -6 5.527817 24 KVEC( 30) = 0 -2 -8 5.527817 24 KVEC( 31) = 0 -6 -6 5.688076 12 KVEC( 32) = -2 -2 -8 5.688076 24 KVEC( 33) = -1 -5 -7 5.805369 48 KVEC( 34) = -5 -5 -5 5.805369 8 KVEC( 35) = -2 -6 -6 5.843943 24 KVEC( 36) = 0 -4 -8 5.995759 24 KVEC( 37) = -3 -5 -7 6.107145 48 KVEC( 38) = -1 -1 -9 6.107145 24 KVEC( 39) = -2 -4 -8 6.143825 48 KVEC( 40) = -4 -6 -6 6.288405 24 KVEC( 41) = -1 -3 -9 6.394695 48 KVEC( 42) = -4 -4 -8 6.568025 24 KVEC( 43) = -1 -7 -7 6.669861 24 KVEC( 44) = -5 -5 -7 6.669861 24 KVEC( 45) = -3 -3 -9 6.669861 24 KVEC( 46) = 0 -6 -8 6.703462 24 KVEC( 47) = 0 0 -10 6.703462 6 KVEC( 48) = -2 -6 -8 6.836217 48 KVEC( 49) = 0 -2 -10 6.836217 24 KVEC( 50) = -3 -7 -7 6.934115 24 KVEC( 51) = -1 -5 -9 6.934115 48 KVEC( 52) = -6 -6 -6 6.966442 8 KVEC( 53) = -2 -2 -10 6.966442 24 KVEC( 54) = -3 -5 -9 7.188662 48 KVEC( 55) = -4 -6 -8 7.219850 48 KVEC( 56) = 0 -4 -10 7.219850 24 KVEC( 57) = -2 -4 -10 7.343275 48 KVEC( 58) = -5 -7 -7 7.434499 24 KVEC( 59) = -1 -1 -11 7.434499 24 KVEC( 60) = 0 -8 -8 7.584102 12 KVEC( 61) = -1 -7 -9 7.672463 48 KVEC( 62) = -5 -5 -9 7.672463 24 KVEC( 63) = -1 -3 -11 7.672463 48 KVEC( 64) = -2 -8 -8 7.701692 24 KVEC( 65) = -4 -4 -10 7.701692 24 KVEC( 66) = 0 -6 -10 7.817513 24 KVEC( 67) = -6 -6 -8 7.817513 24 KVEC( 68) = -3 -7 -9 7.903265 48 KVEC( 69) = -3 -3 -11 7.903265 24 KVEC( 70) = -2 -6 -10 7.931643 48 KVEC( 71) = -4 -8 -8 8.044155 24 KVEC( 72) = 0 0 -12 8.044155 6 KVEC( 73) = -1 -5 -11 8.127516 48 KVEC( 74) = -7 -7 -7 8.127516 8 KVEC( 75) = 0 -2 -12 8.155114 24 KVEC( 76) = -4 -6 -10 8.264583 48 KVEC( 77) = -2 -2 -12 8.264583 24 KVEC( 78) = -5 -7 -9 8.345743 48 KVEC( 79) = -3 -5 -11 8.345743 48 KVEC( 80) = 0 -4 -12 8.479284 24 KVEC( 81) = -1 -9 -9 8.558408 24 KVEC( 82) = 0 -8 -10 8.584620 24 KVEC( 83) = -6 -8 -8 8.584620 24 KVEC( 84) = -2 -4 -12 8.584620 48 KVEC( 85) = -2 -8 -10 8.688680 48 KVEC( 86) = -3 -9 -9 8.765914 24 KVEC( 87) = -1 -7 -11 8.765914 48 KVEC( 88) = -5 -5 -11 8.765914 24 KVEC( 89) = -1 -1 -13 8.765914 24 KVEC( 90) = -6 -6 -10 8.791508 24 KVEC( 91) = -4 -4 -12 8.893148 24 KVEC( 92) = -3 -7 -11 8.968621 48 KVEC( 93) = -7 -7 -9 8.968621 24 KVEC( 94) = -1 -3 -13 8.968621 48 KVEC( 95) = -4 -8 -10 8.993638 48 KVEC( 96) = 0 -6 -12 8.993638 24 KVEC( 97) = -2 -6 -12 9.093019 48 KVEC( 98) = -5 -9 -9 9.166847 24 KVEC( 99) = -3 -3 -13 9.166847 24 KVEC( 100) = -8 -8 -8 9.288590 8 KVEC( 101) = -5 -7 -11 9.360876 48 KVEC( 102) = -1 -5 -13 9.360876 48 KVEC( 103) = -4 -6 -12 9.384847 48 KVEC( 104) = 0 0 -14 9.384847 6 KVEC( 105) = 0 -10 -10 9.480127 12 KVEC( 106) = -6 -8 -10 9.480127 48 KVEC( 107) = 0 -2 -14 9.480127 24 KVEC( 108) = -1 -9 -11 9.550963 48 KVEC( 109) = -3 -5 -13 9.550963 48 KVEC( 110) = -2 -10 -10 9.574459 24 KVEC( 111) = -2 -2 -14 9.574459 24 KVEC( 112) = 0 -8 -12 9.667871 24 KVEC( 113) = -3 -9 -11 9.737341 48 KVEC( 114) = -7 -9 -9 9.737341 24 KVEC( 115) = -2 -8 -12 9.760388 48 KVEC( 116) = 0 -4 -14 9.760388 24 KVEC( 117) = -4 -10 -10 9.852037 24 KVEC( 118) = -6 -6 -12 9.852037 24 KVEC( 119) = -2 -4 -14 9.852037 48 KVEC( 120) = -1 -7 -13 9.920218 48 KVEC( 121) = -7 -7 -11 9.920218 24 KVEC( 122) = -5 -5 -13 9.920218 24 KVEC( 123) = -4 -8 -12 10.032824 48 KVEC( 124) = -5 -9 -11 10.099784 48 KVEC( 125) = -3 -7 -13 10.099784 48 KVEC( 126) = -1 -1 -15 10.099784 24 KVEC( 127) = -8 -8 -10 10.122006 24 KVEC( 128) = -4 -4 -14 10.122006 24 KVEC( 129) = 0 -6 -14 10.210409 24 KVEC( 130) = -1 -3 -15 10.276213 48 KVEC( 131) = -6 -10 -10 10.298054 24 KVEC( 132) = -2 -6 -14 10.298054 48 KVEC( 133) = -1 -11 -11 10.449663 24 KVEC( 134) = -5 -7 -13 10.449663 48 KVEC( 135) = -9 -9 -9 10.449663 8 KVEC( 136) = -3 -3 -15 10.449663 24 KVEC( 137) = 0 -10 -12 10.471143 24 KVEC( 138) = -6 -8 -12 10.471143 48 KVEC( 139) = -2 -10 -12 10.556623 48 KVEC( 140) = -4 -6 -14 10.556623 48 KVEC( 141) = -3 -11 -11 10.620281 24 KVEC( 142) = -1 -9 -13 10.620281 48 KVEC( 143) = -7 -9 -11 10.620281 48 KVEC( 144) = -1 -5 -15 10.620281 48 KVEC( 145) = 0 0 -16 10.725540 6 KVEC( 146) = -3 -9 -13 10.788201 48 KVEC( 147) = -3 -5 -15 10.788201 48 KVEC( 148) = -4 -10 -12 10.809008 48 KVEC( 149) = 0 -8 -14 10.809008 24 KVEC( 150) = 0 -2 -16 10.809008 24 KVEC( 151) = -2 -8 -14 10.891837 48 KVEC( 152) = -8 -10 -10 10.891837 24 KVEC( 153) = -2 -2 -16 10.891837 24 KVEC( 154) = -5 -11 -11 10.953548 24 KVEC( 155) = -7 -7 -13 10.953548 24 KVEC( 156) = -6 -6 -14 10.974041 24 KVEC( 157) = -8 -8 -12 11.055633 24 KVEC( 158) = 0 -4 -16 11.055633 24 KVEC( 159) = -5 -9 -13 11.116434 48 KVEC( 160) = -1 -7 -15 11.116434 48 KVEC( 161) = -5 -5 -15 11.116434 24 KVEC( 162) = -4 -8 -14 11.136628 48 KVEC( 163) = -2 -4 -16 11.136628 48 KVEC( 164) = -6 -10 -12 11.217038 48 KVEC( 165) = -3 -7 -15 11.276969 48 KVEC( 166) = -9 -9 -11 11.276969 24 KVEC( 167) = 0 -12 -12 11.376153 12 KVEC( 168) = -4 -4 -16 11.376153 24 KVEC( 169) = -1 -11 -13 11.435250 48 KVEC( 170) = -7 -11 -11 11.435250 24 KVEC( 171) = -1 -1 -17 11.435250 24 KVEC( 172) = -2 -12 -12 11.454881 24 KVEC( 173) = 0 -6 -16 11.454881 24 KVEC( 174) = 0 -10 -14 11.533072 24 KVEC( 175) = -6 -8 -14 11.533072 48 KVEC( 176) = -2 -6 -16 11.533072 48 KVEC( 177) = -3 -11 -13 11.591370 48 KVEC( 178) = -7 -9 -13 11.591370 48 KVEC( 179) = -5 -7 -15 11.591370 48 KVEC( 180) = -1 -3 -17 11.591370 48 KVEC( 181) = -2 -10 -14 11.610737 48 KVEC( 182) = -10 -10 -10 11.610737 8 KVEC( 183) = -4 -12 -12 11.687886 24 KVEC( 184) = -1 -9 -15 11.745415 48 KVEC( 185) = -3 -3 -17 11.745415 24 KVEC( 186) = -8 -10 -12 11.764528 48 KVEC( 187) = -4 -6 -16 11.764528 48 KVEC( 188) = -4 -10 -14 11.840675 48 KVEC( 189) = -5 -11 -13 11.897465 48 KVEC( 190) = -3 -9 -15 11.897465 48 KVEC( 191) = -1 -5 -17 11.897465 48 KVEC( 192) = 0 -8 -16 11.991518 24 KVEC( 193) = -7 -7 -15 12.047597 24 KVEC( 194) = -9 -11 -11 12.047597 24 KVEC( 195) = -3 -5 -17 12.047597 48 KVEC( 196) = -6 -12 -12 12.066232 24 KVEC( 197) = -2 -8 -16 12.066232 48 KVEC( 198) = -8 -8 -14 12.066232 24 KVEC( 199) = 0 0 -18 12.066232 6 KVEC( 200) = -6 -6 -16 12.140486 24 KVEC( 201) = 0 -2 -18 12.140486 24 KVEC( 202) = -5 -9 -15 12.195881 48 KVEC( 203) = -9 -9 -13 12.195881 24 KVEC( 204) = -6 -10 -14 12.214289 48 KVEC( 205) = -2 -2 -18 12.214289 24 KVEC( 206) = -4 -8 -16 12.287649 48 KVEC( 207) = -1 -13 -13 12.342383 24 KVEC( 208) = -7 -11 -13 12.342383 48 KVEC( 209) = -1 -7 -17 12.342383 48 KVEC( 210) = -5 -5 -17 12.342383 24 KVEC( 211) = 0 -12 -14 12.360574 24 KVEC( 212) = 0 -4 -18 12.360574 24 KVEC( 213) = -2 -12 -14 12.433070 48 KVEC( 214) = -10 -10 -12 12.433070 24 KVEC( 215) = -2 -4 -18 12.433070 48 KVEC( 216) = -3 -13 -13 12.487167 24 KVEC( 217) = -1 -11 -15 12.487167 48 KVEC( 218) = -3 -7 -17 12.487167 48 KVEC( 219) = -8 -12 -12 12.576810 24 KVEC( 220) = -3 -11 -15 12.630291 48 KVEC( 221) = -7 -9 -15 12.630291 48 KVEC( 222) = -4 -12 -14 12.648067 48 KVEC( 223) = 0 -10 -16 12.648067 24 KVEC( 224) = -6 -8 -16 12.648067 48 KVEC( 225) = -4 -4 -18 12.648067 24 KVEC( 226) = -2 -10 -16 12.718925 48 KVEC( 227) = -8 -10 -14 12.718925 48 KVEC( 228) = 0 -6 -18 12.718925 24 KVEC( 229) = -5 -13 -13 12.771811 24 KVEC( 230) = -5 -7 -17 12.771811 48 KVEC( 231) = -11 -11 -11 12.771811 8 KVEC( 232) = -1 -1 -19 12.771811 24 KVEC( 233) = -2 -6 -18 12.789391 48 KVEC( 234) = -5 -11 -15 12.911780 48 KVEC( 235) = -1 -9 -17 12.911780 48 KVEC( 236) = -9 -11 -13 12.911780 48 KVEC( 237) = -1 -3 -19 12.911780 48 KVEC( 238) = -4 -10 -16 12.929170 48 KVEC( 239) = -6 -12 -14 12.998496 48 KVEC( 240) = -4 -6 -18 12.998496 48 KVEC( 241) = -3 -9 -17 13.050248 48 KVEC( 242) = -3 -3 -19 13.050248 24 KVEC( 243) = -8 -8 -16 13.136050 24 KVEC( 244) = -7 -13 -13 13.187262 24 KVEC( 245) = -9 -9 -15 13.187262 24 KVEC( 246) = -7 -7 -17 13.187262 24 KVEC( 247) = -1 -5 -19 13.187262 48 KVEC( 248) = 0 -8 -18 13.204289 24 KVEC( 249) = -10 -12 -12 13.204289 24 KVEC( 250) = -6 -10 -16 13.272178 48 KVEC( 251) = -2 -8 -18 13.272178 48 KVEC( 252) = 14 0 -14 13.272178 12 KVEC( 253) = -7 -11 -15 13.322868 48 KVEC( 254) = -5 -9 -17 13.322868 48 KVEC( 255) = -3 -5 -19 13.322868 48 KVEC( 256) = 13 -1 -15 13.322868 48 KVEC( 257) = -10 -10 -14 13.339721 24 KVEC( 258) = -6 -6 -18 13.339721 24 KVEC( 259) = 14 -2 -14 13.339721 24 KVEC( 260) = 0 0 -20 13.406924 6 KVEC( 261) = 12 0 -16 13.406924 24 KVEC( 262) = 13 -3 -15 13.457106 48 KVEC( 263) = -8 -12 -14 13.473792 48 KVEC( 264) = -4 -8 -18 13.473792 48 KVEC( 265) = 0 -2 -20 13.473792 24 KVEC( 266) = 12 -2 -16 13.473792 48 KVEC( 267) = -2 -2 -20 13.540330 24 KVEC( 268) = 14 -4 -14 13.540330 24 KVEC( 269) = -1 -7 -19 13.590019 48 KVEC( 270) = -11 -11 -13 13.590019 24 KVEC( 271) = -5 -5 -19 13.590019 24 KVEC( 272) = 11 -1 -17 13.590019 48 KVEC( 273) = 0 -4 -20 13.672434 24 KVEC( 274) = 12 -4 -16 13.672434 48 KVEC( 275) = -7 -9 -17 13.721645 48 KVEC( 276) = -9 -13 -13 13.721645 24 KVEC( 277) = -3 -7 -19 13.721645 48 KVEC( 278) = 11 -3 -17 13.721645 48 KVEC( 279) = 13 -5 -15 13.721645 48 KVEC( 280) = -8 -10 -16 13.738009 48 KVEC( 281) = -2 -4 -20 13.738009 48 KVEC( 282) = -6 -8 -18 13.803274 48 KVEC( 283) = 10 0 -18 13.803274 24 KVEC( 284) = -9 -11 -15 13.852020 48 KVEC( 285) = 10 -2 -18 13.868230 48 KVEC( 286) = 14 -6 -14 13.868230 24 KVEC( 287) = -12 -12 -12 13.932885 8 KVEC( 288) = -4 -4 -20 13.932885 24 KVEC( 289) = -5 -7 -19 13.981179 48 KVEC( 290) = 11 -5 -17 13.981179 48 KVEC( 291) = 0 -6 -20 13.997240 24 KVEC( 292) = 12 -6 -16 13.997240 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 U 1 Kappe: a,b,eps: 2.27131 5.20329 0.03479 C 2 Kappe: a,b,eps: 2.34330 2.02833 0.04465 cpu time in interstitial (total): 0.08 cpu time in dstart: 2.54