-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = AmO2 LATTICE = F LATTICE CONSTANTS ARE = 10.1544470 10.1544470 10.1544470 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----------- 0.61876 0.00000 0.00000 0.00000 0.61876 0.00000 0.00000 0.00000 0.61876 ------------BR2_REC----------- -0.61876 0.61876 0.61876 0.61876 -0.61876 0.61876 0.61876 0.61876 -0.61876 ------------BR1_DIR----------- 10.15445 0.00000 0.00000 0.00000 10.15445 0.00000 0.00000 0.00000 10.15445 ------------BR2_DIR----------- 0.00000 5.07722 5.07722 5.07722 0.00000 5.07722 5.07722 5.07722 0.00000 rmt(min)*kmax = 7.00000 11 11 11 9 9 9 11 11 11 gmin = 6.82927 gmax = 12.00000 cutoff distance for superposition: 16.117 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 91.22319 3.77716 95.00034 Calculated number of neighbours, nneig = 191 cpu time: 1.38 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 7.36688 0.63313 8.00002 Calculated number of neighbours, nneig = 215 cpu time: 1.55 cpu time in make_spheres: 2.93 KXMAX,KYMAX,KZMAX 12 12 12 240 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 240 KVEC( 1) = 0 0 0 0.000000 1 KVEC( 2) = -1 -1 -1 1.071727 8 KVEC( 3) = 0 0 -2 1.237524 6 KVEC( 4) = 0 -2 -2 1.750123 12 KVEC( 5) = -1 -1 -3 2.052201 24 KVEC( 6) = -2 -2 -2 2.143454 8 KVEC( 7) = 0 0 -4 2.475048 6 KVEC( 8) = -1 -3 -3 2.697121 24 KVEC( 9) = 0 -2 -4 2.767188 24 KVEC( 10) = -2 -2 -4 3.031302 24 KVEC( 11) = -3 -3 -3 3.215181 8 KVEC( 12) = -1 -1 -5 3.215181 24 KVEC( 13) = 0 -4 -4 3.500246 12 KVEC( 14) = -1 -3 -5 3.660645 48 KVEC( 15) = -2 -4 -4 3.712572 24 KVEC( 16) = 0 0 -6 3.712572 6 KVEC( 17) = 0 -2 -6 3.913394 24 KVEC( 18) = -3 -3 -5 4.057493 24 KVEC( 19) = -2 -2 -6 4.104402 24 KVEC( 20) = -4 -4 -4 4.286908 8 KVEC( 21) = -1 -5 -5 4.418844 24 KVEC( 22) = -1 -1 -7 4.418844 24 KVEC( 23) = 0 -4 -6 4.461956 24 KVEC( 24) = -2 -4 -6 4.630390 48 KVEC( 25) = -3 -5 -5 4.752801 24 KVEC( 26) = -1 -3 -7 4.752801 48 KVEC( 27) = 0 0 -8 4.950096 6 KVEC( 28) = -3 -3 -7 5.064785 24 KVEC( 29) = -4 -4 -6 5.102442 24 KVEC( 30) = 0 -2 -8 5.102442 24 KVEC( 31) = 0 -6 -6 5.250369 12 KVEC( 32) = -2 -2 -8 5.250369 24 KVEC( 33) = -1 -5 -7 5.358636 48 KVEC( 34) = -5 -5 -5 5.358636 8 KVEC( 35) = -2 -6 -6 5.394242 24 KVEC( 36) = 0 -4 -8 5.534375 24 KVEC( 37) = -3 -5 -7 5.637190 48 KVEC( 38) = -1 -1 -9 5.637190 24 KVEC( 39) = -2 -4 -8 5.671047 48 KVEC( 40) = -4 -6 -6 5.804501 24 KVEC( 41) = -1 -3 -9 5.902613 48 KVEC( 42) = -4 -4 -8 6.062604 24 KVEC( 43) = -1 -7 -7 6.156604 24 KVEC( 44) = -5 -5 -7 6.156604 24 KVEC( 45) = -3 -3 -9 6.156604 24 KVEC( 46) = 0 -6 -8 6.187619 24 KVEC( 47) = 0 0 -10 6.187619 6 KVEC( 48) = -2 -6 -8 6.310158 48 KVEC( 49) = 0 -2 -10 6.310158 24 KVEC( 50) = -3 -7 -7 6.400523 24 KVEC( 51) = -1 -5 -9 6.400523 48 KVEC( 52) = -6 -6 -6 6.430363 8 KVEC( 53) = -2 -2 -10 6.430363 24 KVEC( 54) = -3 -5 -9 6.635483 48 KVEC( 55) = -4 -6 -8 6.664270 48 KVEC( 56) = 0 -4 -10 6.664270 24 KVEC( 57) = -2 -4 -10 6.778197 48 KVEC( 58) = -5 -7 -7 6.862402 24 KVEC( 59) = -1 -1 -11 6.862402 24 KVEC( 60) = 0 -8 -8 7.000492 12 KVEC( 61) = -1 -7 -9 7.082054 48 KVEC( 62) = -5 -5 -9 7.082054 24 KVEC( 63) = -1 -3 -11 7.082054 48 KVEC( 64) = -2 -8 -8 7.109033 24 KVEC( 65) = -4 -4 -10 7.109033 24 KVEC( 66) = 0 -6 -10 7.215942 24 KVEC( 67) = -6 -6 -8 7.215942 24 KVEC( 68) = -3 -7 -9 7.295096 48 KVEC( 69) = -3 -3 -11 7.295096 24 KVEC( 70) = -2 -6 -10 7.321290 48 KVEC( 71) = -4 -8 -8 7.425143 24 KVEC( 72) = 0 0 -12 7.425143 6 KVEC( 73) = -1 -5 -11 7.502090 48 KVEC( 74) = -7 -7 -7 7.502090 8 KVEC( 75) = 0 -2 -12 7.527564 24 KVEC( 76) = -4 -6 -10 7.628610 48 KVEC( 77) = -2 -2 -12 7.628610 24 KVEC( 78) = -5 -7 -9 7.703524 48 KVEC( 79) = -3 -5 -11 7.703524 48 KVEC( 80) = 0 -4 -12 7.826788 24 KVEC( 81) = -1 -9 -9 7.899824 24 KVEC( 82) = 0 -8 -10 7.924019 24 KVEC( 83) = -6 -8 -8 7.924019 24 KVEC( 84) = -2 -4 -12 7.924019 48 KVEC( 85) = -2 -8 -10 8.020071 48 KVEC( 86) = -3 -9 -9 8.091362 24 KVEC( 87) = -1 -7 -11 8.091362 48 KVEC( 88) = -5 -5 -11 8.091362 24 KVEC( 89) = -1 -1 -13 8.091362 24 KVEC( 90) = -6 -6 -10 8.114987 24 KVEC( 91) = -4 -4 -12 8.208805 24 KVEC( 92) = -3 -7 -11 8.278471 48 KVEC( 93) = -7 -7 -9 8.278471 24 KVEC( 94) = -1 -3 -13 8.278471 48 KVEC( 95) = -4 -8 -10 8.301563 48 KVEC( 96) = 0 -6 -12 8.301563 24 KVEC( 97) = -2 -6 -12 8.393295 48 KVEC( 98) = -5 -9 -9 8.461442 24 KVEC( 99) = -3 -3 -13 8.461442 24 KVEC( 100) = -8 -8 -8 8.573817 8 KVEC( 101) = -5 -7 -11 8.640540 48 KVEC( 102) = -1 -5 -13 8.640540 48 KVEC( 103) = -4 -6 -12 8.662667 48 KVEC( 104) = 0 0 -14 8.662667 6 KVEC( 105) = 0 -10 -10 8.750615 12 KVEC( 106) = -6 -8 -10 8.750615 48 KVEC( 107) = 0 -2 -14 8.750615 24 KVEC( 108) = -1 -9 -11 8.816001 48 KVEC( 109) = -3 -5 -13 8.816001 48 KVEC( 110) = -2 -10 -10 8.837688 24 KVEC( 111) = -2 -2 -14 8.837688 24 KVEC( 112) = 0 -8 -12 8.923912 24 KVEC( 113) = -3 -9 -11 8.988036 48 KVEC( 114) = -7 -9 -9 8.988036 24 KVEC( 115) = -2 -8 -12 9.009310 48 KVEC( 116) = 0 -4 -14 9.009310 24 KVEC( 117) = -4 -10 -10 9.093906 24 KVEC( 118) = -6 -6 -12 9.093906 24 KVEC( 119) = -2 -4 -14 9.093906 48 KVEC( 120) = -1 -7 -13 9.156840 48 KVEC( 121) = -7 -7 -11 9.156840 24 KVEC( 122) = -5 -5 -13 9.156840 24 KVEC( 123) = -4 -8 -12 9.260781 48 KVEC( 124) = -5 -9 -11 9.322589 48 KVEC( 125) = -3 -7 -13 9.322589 48 KVEC( 126) = -1 -1 -15 9.322589 24 KVEC( 127) = -8 -8 -10 9.343100 24 KVEC( 128) = -4 -4 -14 9.343100 24 KVEC( 129) = 0 -6 -14 9.424701 24 KVEC( 130) = -1 -3 -15 9.485441 48 KVEC( 131) = -6 -10 -10 9.505601 24 KVEC( 132) = -2 -6 -14 9.505601 48 KVEC( 133) = -1 -11 -11 9.645544 24 KVEC( 134) = -5 -7 -13 9.645544 48 KVEC( 135) = -9 -9 -9 9.645544 8 KVEC( 136) = -3 -3 -15 9.645544 24 KVEC( 137) = 0 -10 -12 9.665370 24 KVEC( 138) = -6 -8 -12 9.665370 48 KVEC( 139) = -2 -10 -12 9.744273 48 KVEC( 140) = -4 -6 -14 9.744273 48 KVEC( 141) = -3 -11 -11 9.803033 24 KVEC( 142) = -1 -9 -13 9.803033 48 KVEC( 143) = -7 -9 -11 9.803033 48 KVEC( 144) = -1 -5 -15 9.803033 48 KVEC( 145) = 0 0 -16 9.900191 6 KVEC( 146) = -3 -9 -13 9.958031 48 KVEC( 147) = -3 -5 -15 9.958031 48 KVEC( 148) = -4 -10 -12 9.977236 48 KVEC( 149) = 0 -8 -14 9.977236 24 KVEC( 150) = 0 -2 -16 9.977236 24 KVEC( 151) = -2 -8 -14 10.053691 48 KVEC( 152) = -8 -10 -10 10.053691 24 KVEC( 153) = -2 -2 -16 10.053691 24 KVEC( 154) = -5 -11 -11 10.110653 24 KVEC( 155) = -7 -7 -13 10.110653 24 KVEC( 156) = -6 -6 -14 10.129569 24 KVEC( 157) = -8 -8 -12 10.204883 24 KVEC( 158) = 0 -4 -16 10.204883 24 KVEC( 159) = -5 -9 -13 10.261006 48 KVEC( 160) = -1 -7 -15 10.261006 48 KVEC( 161) = -5 -5 -15 10.261006 24 KVEC( 162) = -4 -8 -14 10.279645 48 KVEC( 163) = -2 -4 -16 10.279645 48 KVEC( 164) = -6 -10 -12 10.353868 48 KVEC( 165) = -3 -7 -15 10.409187 48 KVEC( 166) = -9 -9 -11 10.409187 24 KVEC( 167) = 0 -12 -12 10.500738 12 KVEC( 168) = -4 -4 -16 10.500738 24 KVEC( 169) = -1 -11 -13 10.555288 48 KVEC( 170) = -7 -11 -11 10.555288 24 KVEC( 171) = -1 -1 -17 10.555288 24 KVEC( 172) = -2 -12 -12 10.573409 24 KVEC( 173) = 0 -6 -16 10.573409 24 KVEC( 174) = 0 -10 -14 10.645583 24 KVEC( 175) = -6 -8 -14 10.645583 48 KVEC( 176) = -2 -6 -16 10.645583 48 KVEC( 177) = -3 -11 -13 10.699394 48 KVEC( 178) = -7 -9 -13 10.699394 48 KVEC( 179) = -5 -7 -15 10.699394 48 KVEC( 180) = -1 -3 -17 10.699394 48 KVEC( 181) = -2 -10 -14 10.717271 48 KVEC( 182) = -10 -10 -10 10.717271 8 KVEC( 183) = -4 -12 -12 10.788483 24 KVEC( 184) = -1 -9 -15 10.841585 48 KVEC( 185) = -3 -3 -17 10.841585 24 KVEC( 186) = -8 -10 -12 10.859228 48 KVEC( 187) = -4 -6 -16 10.859228 48 KVEC( 188) = -4 -10 -14 10.929515 48 KVEC( 189) = -5 -11 -13 10.981935 48 KVEC( 190) = -3 -9 -15 10.981935 48 KVEC( 191) = -1 -5 -17 10.981935 48 KVEC( 192) = 0 -8 -16 11.068750 24 KVEC( 193) = -7 -7 -15 11.120514 24 KVEC( 194) = -9 -11 -11 11.120514 24 KVEC( 195) = -3 -5 -17 11.120514 48 KVEC( 196) = -6 -12 -12 11.137715 24 KVEC( 197) = -2 -8 -16 11.137715 48 KVEC( 198) = -8 -8 -14 11.137715 24 KVEC( 199) = 0 0 -18 11.137715 6 KVEC( 200) = -6 -6 -16 11.206255 24 KVEC( 201) = 0 -2 -18 11.206255 24 KVEC( 202) = -5 -9 -15 11.257387 48 KVEC( 203) = -9 -9 -13 11.257387 24 KVEC( 204) = -6 -10 -14 11.274379 48 KVEC( 205) = -2 -2 -18 11.274379 24 KVEC( 206) = -4 -8 -16 11.342094 48 KVEC( 207) = -7 -11 -13 11.392616 48 KVEC( 208) = -1 -7 -17 11.392616 48 KVEC( 209) = -5 -5 -17 11.392616 24 KVEC( 210) = 13 -1 -13 11.392616 24 KVEC( 211) = 0 -4 -18 11.409406 24 KVEC( 212) = 12 0 -14 11.409406 24 KVEC( 213) = -10 -10 -12 11.476324 24 KVEC( 214) = -2 -4 -18 11.476324 48 KVEC( 215) = 12 -2 -14 11.476324 48 KVEC( 216) = -3 -7 -17 11.526258 48 KVEC( 217) = 11 -1 -15 11.526258 48 KVEC( 218) = 13 -3 -13 11.526258 24 KVEC( 219) = -8 -12 -12 11.609003 24 KVEC( 220) = -7 -9 -15 11.658368 48 KVEC( 221) = 11 -3 -15 11.658368 48 KVEC( 222) = -6 -8 -16 11.674777 48 KVEC( 223) = -4 -4 -18 11.674777 24 KVEC( 224) = 12 -4 -14 11.674777 48 KVEC( 225) = 10 0 -16 11.674777 24 KVEC( 226) = -8 -10 -14 11.740182 48 KVEC( 227) = 0 -6 -18 11.740182 24 KVEC( 228) = 10 -2 -16 11.740182 48 KVEC( 229) = -5 -7 -17 11.788998 48 KVEC( 230) = -11 -11 -11 11.788998 8 KVEC( 231) = -1 -1 -19 11.788998 24 KVEC( 232) = 13 -5 -13 11.788998 24 KVEC( 233) = -2 -6 -18 11.805225 48 KVEC( 234) = -9 -11 -13 11.918197 48 KVEC( 235) = -1 -3 -19 11.918197 48 KVEC( 236) = 11 -5 -15 11.918197 48 KVEC( 237) = 9 -1 -17 11.918197 48 KVEC( 238) = 10 -4 -16 11.934248 48 KVEC( 239) = -4 -6 -18 11.998239 48 KVEC( 240) = 12 -6 -14 11.998239 48 SIZE INCLUDING STAR MEMBERS = 7727 57 FOURIER COEFFICIENTS CALCULATED UP TO GMIN 240 FOURIER COEFFICIENTS CALCULATED UP TO GMAX LARGEST COMPONENTS: 19 19 19 MINIMUM FFT-mesh in LAPW0 40 40 40 Am 1 Kappe: a,b,eps: 2.52842 5.88887 0.02349 O 2 Kappe: a,b,eps: 3.06397 1.88830 0.01196 cpu time in interstitial (total): 0.06 cpu time in dstart: 2.99