-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = NpO2-PM LATTICE = F LATTICE CONSTANTS ARE = 10.2644290 10.2644290 10.2644290 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----------- 0.61213 0.00000 0.00000 0.00000 0.61213 0.00000 0.00000 0.00000 0.61213 ------------BR2_REC----------- -0.61213 0.61213 0.61213 0.61213 -0.61213 0.61213 0.61213 0.61213 -0.61213 ------------BR1_DIR----------- 10.26443 0.00000 0.00000 0.00000 10.26443 0.00000 0.00000 0.00000 10.26443 ------------BR2_DIR----------- 0.00000 5.13221 5.13221 5.13221 0.00000 5.13221 5.13221 5.13221 0.00000 rmt(min)*kmax = 7.00000 11 11 11 9 9 9 11 11 11 gmin = 6.73077 gmax = 12.00000 cutoff distance for superposition: 16.198 unitcell range: 3 3 3 ATOM = 1 ATOMNAME =Np LMAX = 5 LM = 0 0 4 0 4 4 6 0 6 4 Charge decomposition: total MT tail MT+tail 93.00000 89.03970 3.96049 93.00019 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 7.39820 0.60181 8.00002 Calculated number of neighbours, nneig = 191 cpu time: 1.37 cpu time in make_spheres: 2.75 KXMAX,KYMAX,KZMAX 12 12 12 243 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 243 KVEC( 1) = 0 0 0 0.000000 1 KVEC( 2) = -1 -1 -1 1.060244 8 KVEC( 3) = 0 0 -2 1.224264 6 KVEC( 4) = 0 -2 -2 1.731371 12 KVEC( 5) = -1 -1 -3 2.030212 24 KVEC( 6) = -2 -2 -2 2.120487 8 KVEC( 7) = 0 0 -4 2.448528 6 KVEC( 8) = -1 -3 -3 2.668221 24 KVEC( 9) = 0 -2 -4 2.737537 24 KVEC( 10) = -2 -2 -4 2.998822 24 KVEC( 11) = -3 -3 -3 3.180731 8 KVEC( 12) = -1 -1 -5 3.180731 24 KVEC( 13) = 0 -4 -4 3.462741 12 KVEC( 14) = -1 -3 -5 3.621422 48 KVEC( 15) = -2 -4 -4 3.672792 24 KVEC( 16) = 0 0 -6 3.672792 6 KVEC( 17) = 0 -2 -6 3.871463 24 KVEC( 18) = -3 -3 -5 4.014018 24 KVEC( 19) = -2 -2 -6 4.060424 24 KVEC( 20) = -4 -4 -4 4.240975 8 KVEC( 21) = -1 -5 -5 4.371497 24 KVEC( 22) = -1 -1 -7 4.371497 24 KVEC( 23) = 0 -4 -6 4.414147 24 KVEC( 24) = -2 -4 -6 4.580776 48 KVEC( 25) = -3 -5 -5 4.701875 24 KVEC( 26) = -1 -3 -7 4.701875 48 KVEC( 27) = 0 0 -8 4.897056 6 KVEC( 28) = -3 -3 -7 5.010516 24 KVEC( 29) = -4 -4 -6 5.047770 24 KVEC( 30) = 0 -2 -8 5.047770 24 KVEC( 31) = 0 -6 -6 5.194112 12 KVEC( 32) = -2 -2 -8 5.194112 24 KVEC( 33) = -1 -5 -7 5.301219 48 KVEC( 34) = -5 -5 -5 5.301219 8 KVEC( 35) = -2 -6 -6 5.336443 24 KVEC( 36) = 0 -4 -8 5.475075 24 KVEC( 37) = -3 -5 -7 5.576788 48 KVEC( 38) = -1 -1 -9 5.576788 24 KVEC( 39) = -2 -4 -8 5.610282 48 KVEC( 40) = -4 -6 -6 5.742307 24 KVEC( 41) = -1 -3 -9 5.839367 48 KVEC( 42) = -4 -4 -8 5.997644 24 KVEC( 43) = -1 -7 -7 6.090636 24 KVEC( 44) = -5 -5 -7 6.090636 24 KVEC( 45) = -3 -3 -9 6.090636 24 KVEC( 46) = 0 -6 -8 6.121320 24 KVEC( 47) = 0 0 -10 6.121320 6 KVEC( 48) = -2 -6 -8 6.242546 48 KVEC( 49) = 0 -2 -10 6.242546 24 KVEC( 50) = -3 -7 -7 6.331942 24 KVEC( 51) = -1 -5 -9 6.331942 48 KVEC( 52) = -6 -6 -6 6.361462 8 KVEC( 53) = -2 -2 -10 6.361462 24 KVEC( 54) = -3 -5 -9 6.564384 48 KVEC( 55) = -4 -6 -8 6.592863 48 KVEC( 56) = 0 -4 -10 6.592863 24 KVEC( 57) = -2 -4 -10 6.705570 48 KVEC( 58) = -5 -7 -7 6.788872 24 KVEC( 59) = -1 -1 -11 6.788872 24 KVEC( 60) = 0 -8 -8 6.925483 12 KVEC( 61) = -1 -7 -9 7.006171 48 KVEC( 62) = -5 -5 -9 7.006171 24 KVEC( 63) = -1 -3 -11 7.006171 48 KVEC( 64) = -2 -8 -8 7.032861 24 KVEC( 65) = -4 -4 -10 7.032861 24 KVEC( 66) = 0 -6 -10 7.138624 24 KVEC( 67) = -6 -6 -8 7.138624 24 KVEC( 68) = -3 -7 -9 7.216930 48 KVEC( 69) = -3 -3 -11 7.216930 24 KVEC( 70) = -2 -6 -10 7.242843 48 KVEC( 71) = -4 -8 -8 7.345584 24 KVEC( 72) = 0 0 -12 7.345584 6 KVEC( 73) = -1 -5 -11 7.421706 48 KVEC( 74) = -7 -7 -7 7.421706 8 KVEC( 75) = 0 -2 -12 7.446907 24 KVEC( 76) = -4 -6 -10 7.546870 48 KVEC( 77) = -2 -2 -12 7.546870 24 KVEC( 78) = -5 -7 -9 7.620982 48 KVEC( 79) = -3 -5 -11 7.620982 48 KVEC( 80) = 0 -4 -12 7.742925 24 KVEC( 81) = -1 -9 -9 7.815178 24 KVEC( 82) = 0 -8 -10 7.839114 24 KVEC( 83) = -6 -8 -8 7.839114 24 KVEC( 84) = -2 -4 -12 7.839114 48 KVEC( 85) = -2 -8 -10 7.934137 48 KVEC( 86) = -3 -9 -9 8.004664 24 KVEC( 87) = -1 -7 -11 8.004664 48 KVEC( 88) = -5 -5 -11 8.004664 24 KVEC( 89) = -1 -1 -13 8.004664 24 KVEC( 90) = -6 -6 -10 8.028036 24 KVEC( 91) = -4 -4 -12 8.120848 24 KVEC( 92) = -3 -7 -11 8.189768 48 KVEC( 93) = -7 -7 -9 8.189768 24 KVEC( 94) = -1 -3 -13 8.189768 48 KVEC( 95) = -4 -8 -10 8.212612 48 KVEC( 96) = 0 -6 -12 8.212612 24 KVEC( 97) = -2 -6 -12 8.303362 48 KVEC( 98) = -5 -9 -9 8.370779 24 KVEC( 99) = -3 -3 -13 8.370779 24 KVEC( 100) = -8 -8 -8 8.481950 8 KVEC( 101) = -5 -7 -11 8.547958 48 KVEC( 102) = -1 -5 -13 8.547958 48 KVEC( 103) = -4 -6 -12 8.569848 48 KVEC( 104) = 0 0 -14 8.569848 6 KVEC( 105) = 0 -10 -10 8.656854 12 KVEC( 106) = -6 -8 -10 8.656854 48 KVEC( 107) = 0 -2 -14 8.656854 24 KVEC( 108) = -1 -9 -11 8.721538 48 KVEC( 109) = -3 -5 -13 8.721538 48 KVEC( 110) = -2 -10 -10 8.742994 24 KVEC( 111) = -2 -2 -14 8.742994 24 KVEC( 112) = 0 -8 -12 8.828293 24 KVEC( 113) = -3 -9 -11 8.891731 48 KVEC( 114) = -7 -9 -9 8.891731 24 KVEC( 115) = -2 -8 -12 8.912776 48 KVEC( 116) = 0 -4 -14 8.912776 24 KVEC( 117) = -4 -10 -10 8.996466 24 KVEC( 118) = -6 -6 -12 8.996466 24 KVEC( 119) = -2 -4 -14 8.996466 48 KVEC( 120) = -1 -7 -13 9.058726 48 KVEC( 121) = -7 -7 -11 9.058726 24 KVEC( 122) = -5 -5 -13 9.058726 24 KVEC( 123) = -4 -8 -12 9.161553 48 KVEC( 124) = -5 -9 -11 9.222698 48 KVEC( 125) = -3 -7 -13 9.222698 48 KVEC( 126) = -1 -1 -15 9.222698 24 KVEC( 127) = -8 -8 -10 9.242990 24 KVEC( 128) = -4 -4 -14 9.242990 24 KVEC( 129) = 0 -6 -14 9.323717 24 KVEC( 130) = -1 -3 -15 9.383806 48 KVEC( 131) = -6 -10 -10 9.403750 24 KVEC( 132) = -2 -6 -14 9.403750 48 KVEC( 133) = -1 -11 -11 9.542193 24 KVEC( 134) = -5 -7 -13 9.542193 48 KVEC( 135) = -9 -9 -9 9.542193 8 KVEC( 136) = -3 -3 -15 9.542193 24 KVEC( 137) = 0 -10 -12 9.561807 24 KVEC( 138) = -6 -8 -12 9.561807 48 KVEC( 139) = -2 -10 -12 9.639864 48 KVEC( 140) = -4 -6 -14 9.639864 48 KVEC( 141) = -3 -11 -11 9.697995 24 KVEC( 142) = -1 -9 -13 9.697995 48 KVEC( 143) = -7 -9 -11 9.697995 48 KVEC( 144) = -1 -5 -15 9.697995 48 KVEC( 145) = 0 0 -16 9.794112 6 KVEC( 146) = -3 -9 -13 9.851332 48 KVEC( 147) = -3 -5 -15 9.851332 48 KVEC( 148) = -4 -10 -12 9.870332 48 KVEC( 149) = 0 -8 -14 9.870332 24 KVEC( 150) = 0 -2 -16 9.870332 24 KVEC( 151) = -2 -8 -14 9.945968 48 KVEC( 152) = -8 -10 -10 9.945968 24 KVEC( 153) = -2 -2 -16 9.945968 24 KVEC( 154) = -5 -11 -11 10.002319 24 KVEC( 155) = -7 -7 -13 10.002319 24 KVEC( 156) = -6 -6 -14 10.021032 24 KVEC( 157) = -8 -8 -12 10.095539 24 KVEC( 158) = 0 -4 -16 10.095539 24 KVEC( 159) = -5 -9 -13 10.151061 48 KVEC( 160) = -1 -7 -15 10.151061 48 KVEC( 161) = -5 -5 -15 10.151061 24 KVEC( 162) = -4 -8 -14 10.169500 48 KVEC( 163) = -2 -4 -16 10.169500 48 KVEC( 164) = -6 -10 -12 10.242927 48 KVEC( 165) = -3 -7 -15 10.297654 48 KVEC( 166) = -9 -9 -11 10.297654 24 KVEC( 167) = 0 -12 -12 10.388224 12 KVEC( 168) = -4 -4 -16 10.388224 24 KVEC( 169) = -1 -11 -13 10.442189 48 KVEC( 170) = -7 -11 -11 10.442189 24 KVEC( 171) = -1 -1 -17 10.442189 24 KVEC( 172) = -2 -12 -12 10.460116 24 KVEC( 173) = 0 -6 -16 10.460116 24 KVEC( 174) = 0 -10 -14 10.531517 24 KVEC( 175) = -6 -8 -14 10.531517 48 KVEC( 176) = -2 -6 -16 10.531517 48 KVEC( 177) = -3 -11 -13 10.584752 48 KVEC( 178) = -7 -9 -13 10.584752 48 KVEC( 179) = -5 -7 -15 10.584752 48 KVEC( 180) = -1 -3 -17 10.584752 48 KVEC( 181) = -2 -10 -14 10.602437 48 KVEC( 182) = -10 -10 -10 10.602437 8 KVEC( 183) = -4 -12 -12 10.672886 24 KVEC( 184) = -1 -9 -15 10.725419 48 KVEC( 185) = -3 -3 -17 10.725419 24 KVEC( 186) = -8 -10 -12 10.742873 48 KVEC( 187) = -4 -6 -16 10.742873 48 KVEC( 188) = -4 -10 -14 10.812407 48 KVEC( 189) = -5 -11 -13 10.864265 48 KVEC( 190) = -3 -9 -15 10.864265 48 KVEC( 191) = -1 -5 -17 10.864265 48 KVEC( 192) = 0 -8 -16 10.950150 24 KVEC( 193) = -7 -7 -15 11.001359 24 KVEC( 194) = -9 -11 -11 11.001359 24 KVEC( 195) = -3 -5 -17 11.001359 48 KVEC( 196) = -6 -12 -12 11.018376 24 KVEC( 197) = -2 -8 -16 11.018376 48 KVEC( 198) = -8 -8 -14 11.018376 24 KVEC( 199) = 0 0 -18 11.018376 6 KVEC( 200) = -6 -6 -16 11.086182 24 KVEC( 201) = 0 -2 -18 11.086182 24 KVEC( 202) = -5 -9 -15 11.136765 48 KVEC( 203) = -9 -9 -13 11.136765 24 KVEC( 204) = -6 -10 -14 11.153576 48 KVEC( 205) = -2 -2 -18 11.153576 24 KVEC( 206) = -4 -8 -16 11.220565 48 KVEC( 207) = -7 -11 -13 11.270545 48 KVEC( 208) = -1 -7 -17 11.270545 48 KVEC( 209) = -5 -5 -17 11.270545 24 KVEC( 210) = 13 -1 -13 11.270545 24 KVEC( 211) = 0 -4 -18 11.287156 24 KVEC( 212) = 12 0 -14 11.287156 24 KVEC( 213) = -10 -10 -12 11.353357 24 KVEC( 214) = -2 -4 -18 11.353357 48 KVEC( 215) = 12 -2 -14 11.353357 48 KVEC( 216) = -3 -7 -17 11.402755 48 KVEC( 217) = 11 -1 -15 11.402755 48 KVEC( 218) = 13 -3 -13 11.402755 24 KVEC( 219) = -8 -12 -12 11.484614 24 KVEC( 220) = -7 -9 -15 11.533450 48 KVEC( 221) = 11 -3 -15 11.533450 48 KVEC( 222) = -6 -8 -16 11.549683 48 KVEC( 223) = -4 -4 -18 11.549683 24 KVEC( 224) = 12 -4 -14 11.549683 48 KVEC( 225) = 10 0 -16 11.549683 24 KVEC( 226) = -8 -10 -14 11.614388 48 KVEC( 227) = 0 -6 -18 11.614388 24 KVEC( 228) = 10 -2 -16 11.614388 48 KVEC( 229) = -5 -7 -17 11.662681 48 KVEC( 230) = -11 -11 -11 11.662681 8 KVEC( 231) = -1 -1 -19 11.662681 24 KVEC( 232) = 13 -5 -13 11.662681 24 KVEC( 233) = -2 -6 -18 11.678734 48 KVEC( 234) = -9 -11 -13 11.790495 48 KVEC( 235) = -1 -3 -19 11.790495 48 KVEC( 236) = 11 -5 -15 11.790495 48 KVEC( 237) = 9 -1 -17 11.790495 48 KVEC( 238) = 10 -4 -16 11.806374 48 KVEC( 239) = -4 -6 -18 11.869680 48 KVEC( 240) = 12 -6 -14 11.869680 48 KVEC( 241) = -3 -3 -19 11.916938 24 KVEC( 242) = 9 -3 -17 11.916938 48 KVEC( 243) = -8 -8 -16 11.995288 24 SIZE INCLUDING STAR MEMBERS = 7823 57 FOURIER COEFFICIENTS CALCULATED UP TO GMIN 243 FOURIER COEFFICIENTS CALCULATED UP TO GMAX LARGEST COMPONENTS: 19 19 19 MINIMUM FFT-mesh in LAPW0 40 40 40 Np 1 Kappe: a,b,eps: 2.45871 6.03819 0.02684 O 2 Kappe: a,b,eps: 3.03845 1.77437 0.01184 cpu time in interstitial (total): 0.07 cpu time in dstart: 2.82