-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = AmN-PM LATTICE = F LATTICE CONSTANTS ARE = 9.4391860 9.4391860 9.4391860 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----------- 0.66565 0.00000 0.00000 0.00000 0.66565 0.00000 0.00000 0.00000 0.66565 ------------BR2_REC----------- -0.66565 0.66565 0.66565 0.66565 -0.66565 0.66565 0.66565 0.66565 -0.66565 ------------BR1_DIR----------- 9.43919 0.00000 0.00000 0.00000 9.43919 0.00000 0.00000 0.00000 9.43919 ------------BR2_DIR----------- 0.00000 4.71959 4.71959 4.71959 0.00000 4.71959 4.71959 4.71959 0.00000 rmt(min)*kmax = 7.00000 10 10 10 9 9 9 10 10 10 gmin = 6.36364 gmax = 12.00000 cutoff distance for superposition: 16.136 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 91.73984 3.26030 95.00014 Calculated number of neighbours, nneig = 171 cpu time: 1.24 ATOM = 2 ATOMNAME =N LMAX = 5 LM = 0 0 4 0 4 4 6 0 6 4 Charge decomposition: total MT tail MT+tail 7.00000 6.36867 0.63134 7.00001 Calculated number of neighbours, nneig = 171 cpu time: 1.24 cpu time in make_spheres: 2.48 KXMAX,KYMAX,KZMAX 11 11 11 199 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 199 KVEC( 1) = 0 0 0 0.000000 1 KVEC( 2) = -1 -1 -1 1.152938 8 KVEC( 3) = 0 0 -2 1.331298 6 KVEC( 4) = 0 -2 -2 1.882740 12 KVEC( 5) = -1 -1 -3 2.207708 24 KVEC( 6) = -2 -2 -2 2.305876 8 KVEC( 7) = 0 0 -4 2.662596 6 KVEC( 8) = -1 -3 -3 2.901497 24 KVEC( 9) = 0 -2 -4 2.976873 24 KVEC( 10) = -2 -2 -4 3.261001 24 KVEC( 11) = -3 -3 -3 3.458814 8 KVEC( 12) = -1 -1 -5 3.458814 24 KVEC( 13) = 0 -4 -4 3.765480 12 KVEC( 14) = -1 -3 -5 3.938033 48 KVEC( 15) = -2 -4 -4 3.993894 24 KVEC( 16) = 0 0 -6 3.993894 6 KVEC( 17) = 0 -2 -6 4.209934 24 KVEC( 18) = -3 -3 -5 4.364953 24 KVEC( 19) = -2 -2 -6 4.415416 24 KVEC( 20) = -4 -4 -4 4.611752 8 KVEC( 21) = -1 -5 -5 4.753685 24 KVEC( 22) = -1 -1 -7 4.753685 24 KVEC( 23) = 0 -4 -6 4.800064 24 KVEC( 24) = -2 -4 -6 4.981261 48 KVEC( 25) = -3 -5 -5 5.112947 24 KVEC( 26) = -1 -3 -7 5.112947 48 KVEC( 27) = 0 0 -8 5.325192 6 KVEC( 28) = -3 -3 -7 5.448572 24 KVEC( 29) = -4 -4 -6 5.489083 24 KVEC( 30) = 0 -2 -8 5.489083 24 KVEC( 31) = 0 -6 -6 5.648220 12 KVEC( 32) = -2 -2 -8 5.648220 24 KVEC( 33) = -1 -5 -7 5.764690 48 KVEC( 34) = -5 -5 -5 5.764690 8 KVEC( 35) = -2 -6 -6 5.802994 24 KVEC( 36) = 0 -4 -8 5.953746 24 KVEC( 37) = -3 -5 -7 6.064352 48 KVEC( 38) = -1 -1 -9 6.064352 24 KVEC( 39) = -2 -4 -8 6.100774 48 KVEC( 40) = -4 -6 -6 6.244342 24 KVEC( 41) = -1 -3 -9 6.349887 48 KVEC( 42) = -4 -4 -8 6.522002 24 KVEC( 43) = -1 -7 -7 6.623125 24 KVEC( 44) = -5 -5 -7 6.623125 24 KVEC( 45) = -3 -3 -9 6.623125 24 KVEC( 46) = 0 -6 -8 6.656491 24 KVEC( 47) = 0 0 -10 6.656491 6 KVEC( 48) = -2 -6 -8 6.788315 48 KVEC( 49) = 0 -2 -10 6.788315 24 KVEC( 50) = -3 -7 -7 6.885527 24 KVEC( 51) = -1 -5 -9 6.885527 48 KVEC( 52) = -6 -6 -6 6.917628 8 KVEC( 53) = -2 -2 -10 6.917628 24 KVEC( 54) = -3 -5 -9 7.138291 48 KVEC( 55) = -4 -6 -8 7.169260 48 KVEC( 56) = 0 -4 -10 7.169260 24 KVEC( 57) = -2 -4 -10 7.291820 48 KVEC( 58) = -5 -7 -7 7.382405 24 KVEC( 59) = -1 -1 -11 7.382405 24 KVEC( 60) = 0 -8 -8 7.530959 12 KVEC( 61) = -1 -7 -9 7.618702 48 KVEC( 62) = -5 -5 -9 7.618702 24 KVEC( 63) = -1 -3 -11 7.618702 48 KVEC( 64) = -2 -8 -8 7.647725 24 KVEC( 65) = -4 -4 -10 7.647725 24 KVEC( 66) = 0 -6 -10 7.762735 24 KVEC( 67) = -6 -6 -8 7.762735 24 KVEC( 68) = -3 -7 -9 7.847887 48 KVEC( 69) = -3 -3 -11 7.847887 24 KVEC( 70) = -2 -6 -10 7.876066 48 KVEC( 71) = -4 -8 -8 7.987789 24 KVEC( 72) = 0 0 -12 7.987789 6 KVEC( 73) = -1 -5 -11 8.070566 48 KVEC( 74) = -7 -7 -7 8.070566 8 KVEC( 75) = 0 -2 -12 8.097970 24 KVEC( 76) = -4 -6 -10 8.206673 48 KVEC( 77) = -2 -2 -12 8.206673 24 KVEC( 78) = -5 -7 -9 8.287264 48 KVEC( 79) = -3 -5 -11 8.287264 48 KVEC( 80) = 0 -4 -12 8.419869 24 KVEC( 81) = -1 -9 -9 8.498438 24 KVEC( 82) = 0 -8 -10 8.524467 24 KVEC( 83) = -6 -8 -8 8.524467 24 KVEC( 84) = -2 -4 -12 8.524467 48 KVEC( 85) = -2 -8 -10 8.627798 48 KVEC( 86) = -3 -9 -9 8.704491 24 KVEC( 87) = -1 -7 -11 8.704491 48 KVEC( 88) = -5 -5 -11 8.704491 24 KVEC( 89) = -1 -1 -13 8.704491 24 KVEC( 90) = -6 -6 -10 8.729906 24 KVEC( 91) = -4 -4 -12 8.830833 24 KVEC( 92) = -3 -7 -11 8.905777 48 KVEC( 93) = -7 -7 -9 8.905777 24 KVEC( 94) = -1 -3 -13 8.905777 48 KVEC( 95) = -4 -8 -10 8.930619 48 KVEC( 96) = 0 -6 -12 8.930619 24 KVEC( 97) = -2 -6 -12 9.029303 48 KVEC( 98) = -5 -9 -9 9.102614 24 KVEC( 99) = -3 -3 -13 9.102614 24 KVEC( 100) = -8 -8 -8 9.223504 8 KVEC( 101) = -5 -7 -11 9.295283 48 KVEC( 102) = -1 -5 -13 9.295283 48 KVEC( 103) = -4 -6 -12 9.319087 48 KVEC( 104) = 0 0 -14 9.319087 6 KVEC( 105) = 0 -10 -10 9.413699 12 KVEC( 106) = -6 -8 -10 9.413699 48 KVEC( 107) = 0 -2 -14 9.413699 24 KVEC( 108) = -1 -9 -11 9.484039 48 KVEC( 109) = -3 -5 -13 9.484039 48 KVEC( 110) = -2 -10 -10 9.507370 24 KVEC( 111) = -2 -2 -14 9.507370 24 KVEC( 112) = 0 -8 -12 9.600127 24 KVEC( 113) = -3 -9 -11 9.669111 48 KVEC( 114) = -7 -9 -9 9.669111 24 KVEC( 115) = -2 -8 -12 9.691997 48 KVEC( 116) = 0 -4 -14 9.691997 24 KVEC( 117) = -4 -10 -10 9.783003 24 KVEC( 118) = -6 -6 -12 9.783003 24 KVEC( 119) = -2 -4 -14 9.783003 48 KVEC( 120) = -1 -7 -13 9.850707 48 KVEC( 121) = -7 -7 -11 9.850707 24 KVEC( 122) = -5 -5 -13 9.850707 24 KVEC( 123) = -4 -8 -12 9.962523 48 KVEC( 124) = -5 -9 -11 10.029014 48 KVEC( 125) = -3 -7 -13 10.029014 48 KVEC( 126) = -1 -1 -15 10.029014 24 KVEC( 127) = -8 -8 -10 10.051080 24 KVEC( 128) = -4 -4 -14 10.051080 24 KVEC( 129) = 0 -6 -14 10.138864 24 KVEC( 130) = -1 -3 -15 10.204207 48 KVEC( 131) = -6 -10 -10 10.225895 24 KVEC( 132) = -2 -6 -14 10.225895 48 KVEC( 133) = -1 -11 -11 10.376442 24 KVEC( 134) = -5 -7 -13 10.376442 48 KVEC( 135) = -9 -9 -9 10.376442 8 KVEC( 136) = -3 -3 -15 10.376442 24 KVEC( 137) = 0 -10 -12 10.397771 24 KVEC( 138) = -6 -8 -12 10.397771 48 KVEC( 139) = -2 -10 -12 10.482652 48 KVEC( 140) = -4 -6 -14 10.482652 48 KVEC( 141) = -3 -11 -11 10.545864 24 KVEC( 142) = -1 -9 -13 10.545864 48 KVEC( 143) = -7 -9 -11 10.545864 48 KVEC( 144) = -1 -5 -15 10.545864 48 KVEC( 145) = 0 0 -16 10.650385 6 KVEC( 146) = -3 -9 -13 10.712608 48 KVEC( 147) = -3 -5 -15 10.712608 48 KVEC( 148) = -4 -10 -12 10.733269 48 KVEC( 149) = 0 -8 -14 10.733269 24 KVEC( 150) = 0 -2 -16 10.733269 24 KVEC( 151) = -2 -8 -14 10.815517 48 KVEC( 152) = -8 -10 -10 10.815517 24 KVEC( 153) = -2 -2 -16 10.815517 24 KVEC( 154) = -5 -11 -11 10.876795 24 KVEC( 155) = -7 -7 -13 10.876795 24 KVEC( 156) = -6 -6 -14 10.897145 24 KVEC( 157) = -8 -8 -12 10.978166 24 KVEC( 158) = 0 -4 -16 10.978166 24 KVEC( 159) = -5 -9 -13 11.038541 48 KVEC( 160) = -1 -7 -15 11.038541 48 KVEC( 161) = -5 -5 -15 11.038541 24 KVEC( 162) = -4 -8 -14 11.058593 48 KVEC( 163) = -2 -4 -16 11.058593 48 KVEC( 164) = -6 -10 -12 11.138439 48 KVEC( 165) = -3 -7 -15 11.197950 48 KVEC( 166) = -9 -9 -11 11.197950 24 KVEC( 167) = -4 -4 -16 11.296439 24 KVEC( 168) = 12 0 -12 11.296439 12 KVEC( 169) = -7 -11 -11 11.355122 24 KVEC( 170) = -1 -1 -17 11.355122 24 KVEC( 171) = 11 -1 -13 11.355122 48 KVEC( 172) = 0 -6 -16 11.374616 24 KVEC( 173) = 12 -2 -12 11.374616 24 KVEC( 174) = -6 -8 -14 11.452259 48 KVEC( 175) = -2 -6 -16 11.452259 48 KVEC( 176) = 10 0 -14 11.452259 24 KVEC( 177) = -7 -9 -13 11.510148 48 KVEC( 178) = -5 -7 -15 11.510148 48 KVEC( 179) = -1 -3 -17 11.510148 48 KVEC( 180) = 11 -3 -13 11.510148 48 KVEC( 181) = -10 -10 -10 11.529380 8 KVEC( 182) = 10 -2 -14 11.529380 48 KVEC( 183) = 12 -4 -12 11.605988 24 KVEC( 184) = -3 -3 -17 11.663114 24 KVEC( 185) = 9 -1 -15 11.663114 48 KVEC( 186) = -8 -10 -12 11.682094 48 KVEC( 187) = -4 -6 -16 11.682094 48 KVEC( 188) = 10 -4 -14 11.757707 48 KVEC( 189) = -1 -5 -17 11.814099 48 KVEC( 190) = 9 -3 -15 11.814099 48 KVEC( 191) = 11 -5 -13 11.814099 48 KVEC( 192) = 8 0 -16 11.907492 24 KVEC( 193) = -7 -7 -15 11.963179 24 KVEC( 194) = -9 -11 -11 11.963179 24 KVEC( 195) = -3 -5 -17 11.963179 48 KVEC( 196) = -8 -8 -14 11.981683 24 KVEC( 197) = 0 0 -18 11.981683 6 KVEC( 198) = 8 -2 -16 11.981683 48 KVEC( 199) = 12 -6 -12 11.981683 24 SIZE INCLUDING STAR MEMBERS = 6183 41 FOURIER COEFFICIENTS CALCULATED UP TO GMIN 199 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: 2.29067 4.65120 0.03210 N 2 Kappe: a,b,eps: 2.72475 1.70309 0.01848 cpu time in interstitial (total): 0.04 cpu time in dstart: 2.52