-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = CmO2 LATTICE = F LATTICE CONSTANTS ARE = 10.1244010 10.1244010 10.1244010 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----------- 0.62060 0.00000 0.00000 0.00000 0.62060 0.00000 0.00000 0.00000 0.62060 ------------BR2_REC----------- -0.62060 0.62060 0.62060 0.62060 -0.62060 0.62060 0.62060 0.62060 -0.62060 ------------BR1_DIR----------- 10.12440 0.00000 0.00000 0.00000 10.12440 0.00000 0.00000 0.00000 10.12440 ------------BR2_DIR----------- 0.00000 5.06220 5.06220 5.06220 0.00000 5.06220 5.06220 5.06220 0.00000 rmt(min)*kmax = 9.00000 11 11 11 9 9 9 11 11 11 gmin = 8.78049 gmax = 12.00000 cutoff distance for superposition: 16.117 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 92.30817 3.69201 96.00017 Calculated number of neighbours, nneig = 191 cpu time: 1.34 ATOM = 2 ATOMNAME =O LMAX = 6 LM = 0 0 4 0 4 4 6 0 6 4 -3 2 Charge decomposition: total MT tail MT+tail 8.00000 7.36704 0.63298 8.00002 Calculated number of neighbours, nneig = 215 cpu time: 1.51 cpu time in make_spheres: 2.85 KXMAX,KYMAX,KZMAX 12 12 12 238 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 238 KVEC( 1) = 0 0 0 0.000000 1 KVEC( 2) = -1 -1 -1 1.074908 8 KVEC( 3) = 0 0 -2 1.241196 6 KVEC( 4) = 0 -2 -2 1.755317 12 KVEC( 5) = -1 -1 -3 2.058291 24 KVEC( 6) = -2 -2 -2 2.149815 8 KVEC( 7) = 0 0 -4 2.482393 6 KVEC( 8) = -1 -3 -3 2.705125 24 KVEC( 9) = 0 -2 -4 2.775400 24 KVEC( 10) = -2 -2 -4 3.040298 24 KVEC( 11) = -3 -3 -3 3.224723 8 KVEC( 12) = -1 -1 -5 3.224723 24 KVEC( 13) = 0 -4 -4 3.510634 12 KVEC( 14) = -1 -3 -5 3.671509 48 KVEC( 15) = -2 -4 -4 3.723589 24 KVEC( 16) = 0 0 -6 3.723589 6 KVEC( 17) = 0 -2 -6 3.925008 24 KVEC( 18) = -3 -3 -5 4.069535 24 KVEC( 19) = -2 -2 -6 4.116583 24 KVEC( 20) = -4 -4 -4 4.299631 8 KVEC( 21) = -1 -5 -5 4.431958 24 KVEC( 22) = -1 -1 -7 4.431958 24 KVEC( 23) = 0 -4 -6 4.475197 24 KVEC( 24) = -2 -4 -6 4.644132 48 KVEC( 25) = -3 -5 -5 4.766905 24 KVEC( 26) = -1 -3 -7 4.766905 48 KVEC( 27) = 0 0 -8 4.964786 6 KVEC( 28) = -3 -3 -7 5.079815 24 KVEC( 29) = -4 -4 -6 5.117584 24 KVEC( 30) = 0 -2 -8 5.117584 24 KVEC( 31) = 0 -6 -6 5.265951 12 KVEC( 32) = -2 -2 -8 5.265951 24 KVEC( 33) = -1 -5 -7 5.374538 48 KVEC( 34) = -5 -5 -5 5.374538 8 KVEC( 35) = -2 -6 -6 5.410250 24 KVEC( 36) = 0 -4 -8 5.550799 24 KVEC( 37) = -3 -5 -7 5.653919 48 KVEC( 38) = -1 -1 -9 5.653919 24 KVEC( 39) = -2 -4 -8 5.687877 48 KVEC( 40) = -4 -6 -6 5.821727 24 KVEC( 41) = -1 -3 -9 5.920130 48 KVEC( 42) = -4 -4 -8 6.080596 24 KVEC( 43) = -1 -7 -7 6.174874 24 KVEC( 44) = -5 -5 -7 6.174874 24 KVEC( 45) = -3 -3 -9 6.174874 24 KVEC( 46) = 0 -6 -8 6.205982 24 KVEC( 47) = 0 0 -10 6.205982 6 KVEC( 48) = -2 -6 -8 6.328885 48 KVEC( 49) = 0 -2 -10 6.328885 24 KVEC( 50) = -3 -7 -7 6.419518 24 KVEC( 51) = -1 -5 -9 6.419518 48 KVEC( 52) = -6 -6 -6 6.449446 8 KVEC( 53) = -2 -2 -10 6.449446 24 KVEC( 54) = -3 -5 -9 6.655175 48 KVEC( 55) = -4 -6 -8 6.684047 48 KVEC( 56) = 0 -4 -10 6.684047 24 KVEC( 57) = -2 -4 -10 6.798313 48 KVEC( 58) = -5 -7 -7 6.882767 24 KVEC( 59) = -1 -1 -11 6.882767 24 KVEC( 60) = 0 -8 -8 7.021267 12 KVEC( 61) = -1 -7 -9 7.103071 48 KVEC( 62) = -5 -5 -9 7.103071 24 KVEC( 63) = -1 -3 -11 7.103071 48 KVEC( 64) = -2 -8 -8 7.130131 24 KVEC( 65) = -4 -4 -10 7.130131 24 KVEC( 66) = 0 -6 -10 7.237357 24 KVEC( 67) = -6 -6 -8 7.237357 24 KVEC( 68) = -3 -7 -9 7.316745 48 KVEC( 69) = -3 -3 -11 7.316745 24 KVEC( 70) = -2 -6 -10 7.343017 48 KVEC( 71) = -4 -8 -8 7.447179 24 KVEC( 72) = 0 0 -12 7.447179 6 KVEC( 73) = -1 -5 -11 7.524354 48 KVEC( 74) = -7 -7 -7 7.524354 8 KVEC( 75) = 0 -2 -12 7.549903 24 KVEC( 76) = -4 -6 -10 7.651249 48 KVEC( 77) = -2 -2 -12 7.651249 24 KVEC( 78) = -5 -7 -9 7.726386 48 KVEC( 79) = -3 -5 -11 7.726386 48 KVEC( 80) = 0 -4 -12 7.850016 24 KVEC( 81) = -1 -9 -9 7.923268 24 KVEC( 82) = 0 -8 -10 7.947535 24 KVEC( 83) = -6 -8 -8 7.947535 24 KVEC( 84) = -2 -4 -12 7.947535 48 KVEC( 85) = -2 -8 -10 8.043872 48 KVEC( 86) = -3 -9 -9 8.115375 24 KVEC( 87) = -1 -7 -11 8.115375 48 KVEC( 88) = -5 -5 -11 8.115375 24 KVEC( 89) = -1 -1 -13 8.115375 24 KVEC( 90) = -6 -6 -10 8.139069 24 KVEC( 91) = -4 -4 -12 8.233166 24 KVEC( 92) = -3 -7 -11 8.303038 48 KVEC( 93) = -7 -7 -9 8.303038 24 KVEC( 94) = -1 -3 -13 8.303038 48 KVEC( 95) = -4 -8 -10 8.326199 48 KVEC( 96) = 0 -6 -12 8.326199 24 KVEC( 97) = -2 -6 -12 8.418204 48 KVEC( 98) = -5 -9 -9 8.486553 24 KVEC( 99) = -3 -3 -13 8.486553 24 KVEC( 100) = -8 -8 -8 8.599261 8 KVEC( 101) = -5 -7 -11 8.666183 48 KVEC( 102) = -1 -5 -13 8.666183 48 KVEC( 103) = -4 -6 -12 8.688375 48 KVEC( 104) = 0 0 -14 8.688375 6 KVEC( 105) = 0 -10 -10 8.776584 12 KVEC( 106) = -6 -8 -10 8.776584 48 KVEC( 107) = 0 -2 -14 8.776584 24 KVEC( 108) = -1 -9 -11 8.842164 48 KVEC( 109) = -3 -5 -13 8.842164 48 KVEC( 110) = -2 -10 -10 8.863916 24 KVEC( 111) = -2 -2 -14 8.863916 24 KVEC( 112) = 0 -8 -12 8.950395 24 KVEC( 113) = -3 -9 -11 9.014710 48 KVEC( 114) = -7 -9 -9 9.014710 24 KVEC( 115) = -2 -8 -12 9.036047 48 KVEC( 116) = 0 -4 -14 9.036047 24 KVEC( 117) = -4 -10 -10 9.120894 24 KVEC( 118) = -6 -6 -12 9.120894 24 KVEC( 119) = -2 -4 -14 9.120894 48 KVEC( 120) = -1 -7 -13 9.184015 48 KVEC( 121) = -7 -7 -11 9.184015 24 KVEC( 122) = -5 -5 -13 9.184015 24 KVEC( 123) = -4 -8 -12 9.288264 48 KVEC( 124) = -5 -9 -11 9.350255 48 KVEC( 125) = -3 -7 -13 9.350255 48 KVEC( 126) = -1 -1 -15 9.350255 24 KVEC( 127) = -8 -8 -10 9.370828 24 KVEC( 128) = -4 -4 -14 9.370828 24 KVEC( 129) = 0 -6 -14 9.452671 24 KVEC( 130) = -1 -3 -15 9.513591 48 KVEC( 131) = -6 -10 -10 9.533811 24 KVEC( 132) = -2 -6 -14 9.533811 48 KVEC( 133) = -1 -11 -11 9.674169 24 KVEC( 134) = -5 -7 -13 9.674169 48 KVEC( 135) = -9 -9 -9 9.674169 8 KVEC( 136) = -3 -3 -15 9.674169 24 KVEC( 137) = 0 -10 -12 9.694054 24 KVEC( 138) = -6 -8 -12 9.694054 48 KVEC( 139) = -2 -10 -12 9.773191 48 KVEC( 140) = -4 -6 -14 9.773191 48 KVEC( 141) = -3 -11 -11 9.832125 24 KVEC( 142) = -1 -9 -13 9.832125 48 KVEC( 143) = -7 -9 -11 9.832125 48 KVEC( 144) = -1 -5 -15 9.832125 48 KVEC( 145) = 0 0 -16 9.929572 6 KVEC( 146) = -3 -9 -13 9.987583 48 KVEC( 147) = -3 -5 -15 9.987583 48 KVEC( 148) = -4 -10 -12 10.006846 48 KVEC( 149) = 0 -8 -14 10.006846 24 KVEC( 150) = 0 -2 -16 10.006846 24 KVEC( 151) = -2 -8 -14 10.083528 48 KVEC( 152) = -8 -10 -10 10.083528 24 KVEC( 153) = -2 -2 -16 10.083528 24 KVEC( 154) = -5 -11 -11 10.140659 24 KVEC( 155) = -7 -7 -13 10.140659 24 KVEC( 156) = -6 -6 -14 10.159631 24 KVEC( 157) = -8 -8 -12 10.235168 24 KVEC( 158) = 0 -4 -16 10.235168 24 KVEC( 159) = -5 -9 -13 10.291457 48 KVEC( 160) = -1 -7 -15 10.291457 48 KVEC( 161) = -5 -5 -15 10.291457 24 KVEC( 162) = -4 -8 -14 10.310152 48 KVEC( 163) = -2 -4 -16 10.310152 48 KVEC( 164) = -6 -10 -12 10.384595 48 KVEC( 165) = -3 -7 -15 10.440078 48 KVEC( 166) = -9 -9 -11 10.440078 24 KVEC( 167) = 0 -12 -12 10.531901 12 KVEC( 168) = -4 -4 -16 10.531901 24 KVEC( 169) = -1 -11 -13 10.586613 48 KVEC( 170) = -7 -11 -11 10.586613 24 KVEC( 171) = -1 -1 -17 10.586613 24 KVEC( 172) = -2 -12 -12 10.604787 24 KVEC( 173) = 0 -6 -16 10.604787 24 KVEC( 174) = 0 -10 -14 10.677176 24 KVEC( 175) = -6 -8 -14 10.677176 48 KVEC( 176) = -2 -6 -16 10.677176 48 KVEC( 177) = -3 -11 -13 10.731147 48 KVEC( 178) = -7 -9 -13 10.731147 48 KVEC( 179) = -5 -7 -15 10.731147 48 KVEC( 180) = -1 -3 -17 10.731147 48 KVEC( 181) = -2 -10 -14 10.749077 48 KVEC( 182) = -10 -10 -10 10.749077 8 KVEC( 183) = -4 -12 -12 10.820500 24 KVEC( 184) = -1 -9 -15 10.873759 48 KVEC( 185) = -3 -3 -17 10.873759 24 KVEC( 186) = -8 -10 -12 10.891455 48 KVEC( 187) = -4 -6 -16 10.891455 48 KVEC( 188) = -4 -10 -14 10.961950 48 KVEC( 189) = -5 -11 -13 11.014526 48 KVEC( 190) = -3 -9 -15 11.014526 48 KVEC( 191) = -1 -5 -17 11.014526 48 KVEC( 192) = 0 -8 -16 11.101599 24 KVEC( 193) = -7 -7 -15 11.153516 24 KVEC( 194) = -9 -11 -11 11.153516 24 KVEC( 195) = -3 -5 -17 11.153516 48 KVEC( 196) = -6 -12 -12 11.170768 24 KVEC( 197) = -2 -8 -16 11.170768 48 KVEC( 198) = -8 -8 -14 11.170768 24 KVEC( 199) = 0 0 -18 11.170768 6 KVEC( 200) = -6 -6 -16 11.239512 24 KVEC( 201) = 0 -2 -18 11.239512 24 KVEC( 202) = -5 -9 -15 11.290795 48 KVEC( 203) = -9 -9 -13 11.290795 24 KVEC( 204) = -6 -10 -14 11.307838 48 KVEC( 205) = -2 -2 -18 11.307838 24 KVEC( 206) = -4 -8 -16 11.375753 48 KVEC( 207) = -7 -11 -13 11.426425 48 KVEC( 208) = -1 -7 -17 11.426425 48 KVEC( 209) = -5 -5 -17 11.426425 24 KVEC( 210) = 13 -1 -13 11.426425 24 KVEC( 211) = 0 -4 -18 11.443266 24 KVEC( 212) = 12 0 -14 11.443266 24 KVEC( 213) = -10 -10 -12 11.510382 24 KVEC( 214) = -2 -4 -18 11.510382 48 KVEC( 215) = 12 -2 -14 11.510382 48 KVEC( 216) = -3 -7 -17 11.560464 48 KVEC( 217) = 11 -1 -15 11.560464 48 KVEC( 218) = 13 -3 -13 11.560464 24 KVEC( 219) = -8 -12 -12 11.643455 24 KVEC( 220) = -7 -9 -15 11.692967 48 KVEC( 221) = 11 -3 -15 11.692967 48 KVEC( 222) = -6 -8 -16 11.709424 48 KVEC( 223) = -4 -4 -18 11.709424 24 KVEC( 224) = 12 -4 -14 11.709424 48 KVEC( 225) = 10 0 -16 11.709424 24 KVEC( 226) = -8 -10 -14 11.775023 48 KVEC( 227) = 0 -6 -18 11.775023 24 KVEC( 228) = 10 -2 -16 11.775023 48 KVEC( 229) = -5 -7 -17 11.823984 48 KVEC( 230) = -11 -11 -11 11.823984 8 KVEC( 231) = -1 -1 -19 11.823984 24 KVEC( 232) = 13 -5 -13 11.823984 24 KVEC( 233) = -2 -6 -18 11.840260 48 KVEC( 234) = -9 -11 -13 11.953566 48 KVEC( 235) = -1 -3 -19 11.953566 48 KVEC( 236) = 11 -5 -15 11.953566 48 KVEC( 237) = 9 -1 -17 11.953566 48 KVEC( 238) = 10 -4 -16 11.969665 48 SIZE INCLUDING STAR MEMBERS = 7631 107 FOURIER COEFFICIENTS CALCULATED UP TO GMIN 238 FOURIER COEFFICIENTS CALCULATED UP TO GMAX LARGEST COMPONENTS: 19 19 19 MINIMUM FFT-mesh in LAPW0 40 40 40 Cm 1 Kappe: a,b,eps: 2.56469 5.77332 0.02193 O 2 Kappe: a,b,eps: 3.06136 1.87336 0.01202 cpu time in interstitial (total): 0.07 cpu time in dstart: 2.92