-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = NpN-PM LATTICE = F LATTICE CONSTANTS ARE = 9.2539930 9.2539930 9.2539930 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----------- 0.67897 0.00000 0.00000 0.00000 0.67897 0.00000 0.00000 0.00000 0.67897 ------------BR2_REC----------- -0.67897 0.67897 0.67897 0.67897 -0.67897 0.67897 0.67897 0.67897 -0.67897 ------------BR1_DIR----------- 9.25399 0.00000 0.00000 0.00000 9.25399 0.00000 0.00000 0.00000 9.25399 ------------BR2_DIR----------- 0.00000 4.62700 4.62700 4.62700 0.00000 4.62700 4.62700 4.62700 0.00000 rmt(min)*kmax = 8.00000 10 10 10 8 8 8 10 10 10 gmin = 7.40741 gmax = 12.00000 cutoff distance for superposition: 15.937 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 89.36739 3.63292 93.00031 Calculated number of neighbours, nneig = 171 cpu time: 1.20 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 6.32654 0.67347 7.00001 Calculated number of neighbours, nneig = 171 cpu time: 1.21 cpu time in make_spheres: 2.41 KXMAX,KYMAX,KZMAX 11 11 11 188 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 188 KVEC( 1) = 0 0 0 0.000000 1 KVEC( 2) = -1 -1 -1 1.176011 8 KVEC( 3) = 0 0 -2 1.357940 6 KVEC( 4) = 0 -2 -2 1.920418 12 KVEC( 5) = -1 -1 -3 2.251889 24 KVEC( 6) = -2 -2 -2 2.352022 8 KVEC( 7) = 0 0 -4 2.715881 6 KVEC( 8) = -1 -3 -3 2.959562 24 KVEC( 9) = 0 -2 -4 3.036447 24 KVEC( 10) = -2 -2 -4 3.326261 24 KVEC( 11) = -3 -3 -3 3.528033 8 KVEC( 12) = -1 -1 -5 3.528033 24 KVEC( 13) = 0 -4 -4 3.840835 12 KVEC( 14) = -1 -3 -5 4.016842 48 KVEC( 15) = -2 -4 -4 4.073821 24 KVEC( 16) = 0 0 -6 4.073821 6 KVEC( 17) = 0 -2 -6 4.294184 24 KVEC( 18) = -3 -3 -5 4.452305 24 KVEC( 19) = -2 -2 -6 4.503779 24 KVEC( 20) = -4 -4 -4 4.704043 8 KVEC( 21) = -1 -5 -5 4.848817 24 KVEC( 22) = -1 -1 -7 4.848817 24 KVEC( 23) = 0 -4 -6 4.896124 24 KVEC( 24) = -2 -4 -6 5.080948 48 KVEC( 25) = -3 -5 -5 5.215269 24 KVEC( 26) = -1 -3 -7 5.215269 48 KVEC( 27) = 0 0 -8 5.431761 6 KVEC( 28) = -3 -3 -7 5.557610 24 KVEC( 29) = -4 -4 -6 5.598932 24 KVEC( 30) = 0 -2 -8 5.598932 24 KVEC( 31) = 0 -6 -6 5.761253 12 KVEC( 32) = -2 -2 -8 5.761253 24 KVEC( 33) = -1 -5 -7 5.880054 48 KVEC( 34) = -5 -5 -5 5.880054 8 KVEC( 35) = -2 -6 -6 5.919125 24 KVEC( 36) = 0 -4 -8 6.072894 24 KVEC( 37) = -3 -5 -7 6.185713 48 KVEC( 38) = -1 -1 -9 6.185713 24 KVEC( 39) = -2 -4 -8 6.222865 48 KVEC( 40) = -4 -6 -6 6.369305 24 KVEC( 41) = -1 -3 -9 6.476963 48 KVEC( 42) = -4 -4 -8 6.652522 24 KVEC( 43) = -1 -7 -7 6.755668 24 KVEC( 44) = -5 -5 -7 6.755668 24 KVEC( 45) = -3 -3 -9 6.755668 24 KVEC( 46) = 0 -6 -8 6.789702 24 KVEC( 47) = 0 0 -10 6.789702 6 KVEC( 48) = -2 -6 -8 6.924164 48 KVEC( 49) = 0 -2 -10 6.924164 24 KVEC( 50) = -3 -7 -7 7.023322 24 KVEC( 51) = -1 -5 -9 7.023322 48 KVEC( 52) = -6 -6 -6 7.056065 8 KVEC( 53) = -2 -2 -10 7.056065 24 KVEC( 54) = -3 -5 -9 7.281144 48 KVEC( 55) = -4 -6 -8 7.312733 48 KVEC( 56) = 0 -4 -10 7.312733 24 KVEC( 57) = -2 -4 -10 7.437746 48 KVEC( 58) = -5 -7 -7 7.530144 24 KVEC( 59) = -1 -1 -11 7.530144 24 KVEC( 60) = 0 -8 -8 7.681671 12 KVEC( 61) = -1 -7 -9 7.771169 48 KVEC( 62) = -5 -5 -9 7.771169 24 KVEC( 63) = -1 -3 -11 7.771169 48 KVEC( 64) = -2 -8 -8 7.800773 24 KVEC( 65) = -4 -4 -10 7.800773 24 KVEC( 66) = 0 -6 -10 7.918085 24 KVEC( 67) = -6 -6 -8 7.918085 24 KVEC( 68) = -3 -7 -9 8.004940 48 KVEC( 69) = -3 -3 -11 8.004940 24 KVEC( 70) = -2 -6 -10 8.033684 48 KVEC( 71) = -4 -8 -8 8.147642 24 KVEC( 72) = 0 0 -12 8.147642 6 KVEC( 73) = -1 -5 -11 8.232076 48 KVEC( 74) = -7 -7 -7 8.232076 8 KVEC( 75) = 0 -2 -12 8.260029 24 KVEC( 76) = -4 -6 -10 8.370907 48 KVEC( 77) = -2 -2 -12 8.370907 24 KVEC( 78) = -5 -7 -9 8.453111 48 KVEC( 79) = -3 -5 -11 8.453111 48 KVEC( 80) = 0 -4 -12 8.588369 24 KVEC( 81) = -1 -9 -9 8.668511 24 KVEC( 82) = 0 -8 -10 8.695061 24 KVEC( 83) = -6 -8 -8 8.695061 24 KVEC( 84) = -2 -4 -12 8.695061 48 KVEC( 85) = -2 -8 -10 8.800459 48 KVEC( 86) = -3 -9 -9 8.878687 24 KVEC( 87) = -1 -7 -11 8.878687 48 KVEC( 88) = -5 -5 -11 8.878687 24 KVEC( 89) = -1 -1 -13 8.878687 24 KVEC( 90) = -6 -6 -10 8.904610 24 KVEC( 91) = -4 -4 -12 9.007557 24 KVEC( 92) = -3 -7 -11 9.084002 48 KVEC( 93) = -7 -7 -9 9.084002 24 KVEC( 94) = -1 -3 -13 9.084002 48 KVEC( 95) = -4 -8 -10 9.109341 48 KVEC( 96) = 0 -6 -12 9.109341 24 KVEC( 97) = -2 -6 -12 9.210000 48 KVEC( 98) = -5 -9 -9 9.284778 24 KVEC( 99) = -3 -3 -13 9.284778 24 KVEC( 100) = -8 -8 -8 9.408087 8 KVEC( 101) = -5 -7 -11 9.481303 48 KVEC( 102) = -1 -5 -13 9.481303 48 KVEC( 103) = -4 -6 -12 9.505583 48 KVEC( 104) = 0 0 -14 9.505583 6 KVEC( 105) = 0 -10 -10 9.602088 12 KVEC( 106) = -6 -8 -10 9.602088 48 KVEC( 107) = 0 -2 -14 9.602088 24 KVEC( 108) = -1 -9 -11 9.673836 48 KVEC( 109) = -3 -5 -13 9.673836 48 KVEC( 110) = -2 -10 -10 9.697634 24 KVEC( 111) = -2 -2 -14 9.697634 24 KVEC( 112) = 0 -8 -12 9.792247 24 KVEC( 113) = -3 -9 -11 9.862612 48 KVEC( 114) = -7 -9 -9 9.862612 24 KVEC( 115) = -2 -8 -12 9.885955 48 KVEC( 116) = 0 -4 -14 9.885955 24 KVEC( 117) = -4 -10 -10 9.978783 24 KVEC( 118) = -6 -6 -12 9.978783 24 KVEC( 119) = -2 -4 -14 9.978783 48 KVEC( 120) = -1 -7 -13 10.047841 48 KVEC( 121) = -7 -7 -11 10.047841 24 KVEC( 122) = -5 -5 -13 10.047841 24 KVEC( 123) = -4 -8 -12 10.161895 48 KVEC( 124) = -5 -9 -11 10.229717 48 KVEC( 125) = -3 -7 -13 10.229717 48 KVEC( 126) = -1 -1 -15 10.229717 24 KVEC( 127) = -8 -8 -10 10.252225 24 KVEC( 128) = -4 -4 -14 10.252225 24 KVEC( 129) = 0 -6 -14 10.341766 24 KVEC( 130) = -1 -3 -15 10.408416 48 KVEC( 131) = -6 -10 -10 10.430538 24 KVEC( 132) = -2 -6 -14 10.430538 48 KVEC( 133) = -1 -11 -11 10.584098 24 KVEC( 134) = -5 -7 -13 10.584098 48 KVEC( 135) = -9 -9 -9 10.584098 8 KVEC( 136) = -3 -3 -15 10.584098 24 KVEC( 137) = 0 -10 -12 10.605853 24 KVEC( 138) = -6 -8 -12 10.605853 48 KVEC( 139) = -2 -10 -12 10.692433 48 KVEC( 140) = -4 -6 -14 10.692433 48 KVEC( 141) = -3 -11 -11 10.756911 24 KVEC( 142) = -1 -9 -13 10.756911 48 KVEC( 143) = -7 -9 -11 10.756911 48 KVEC( 144) = -1 -5 -15 10.756911 48 KVEC( 145) = 0 0 -16 10.863523 6 KVEC( 146) = -3 -9 -13 10.926991 48 KVEC( 147) = -3 -5 -15 10.926991 48 KVEC( 148) = -4 -10 -12 10.948065 48 KVEC( 149) = 0 -8 -14 10.948065 24 KVEC( 150) = 0 -2 -16 10.948065 24 KVEC( 151) = -2 -8 -14 11.031960 48 KVEC( 152) = -8 -10 -10 11.031960 24 KVEC( 153) = -2 -2 -16 11.031960 24 KVEC( 154) = -5 -11 -11 11.094464 24 KVEC( 155) = -7 -7 -13 11.094464 24 KVEC( 156) = -6 -6 -14 11.115221 24 KVEC( 157) = -8 -8 -12 11.197863 24 KVEC( 158) = 0 -4 -16 11.197863 24 KVEC( 159) = -5 -9 -13 11.259447 48 KVEC( 160) = -1 -7 -15 11.259447 48 KVEC( 161) = -5 -5 -15 11.259447 24 KVEC( 162) = -4 -8 -14 11.279900 48 KVEC( 163) = -2 -4 -16 11.279900 48 KVEC( 164) = -6 -10 -12 11.361344 48 KVEC( 165) = -3 -7 -15 11.422046 48 KVEC( 166) = -9 -9 -11 11.422046 24 KVEC( 167) = -4 -4 -16 11.522506 24 KVEC( 168) = 12 0 -12 11.522506 12 KVEC( 169) = -7 -11 -11 11.582364 24 KVEC( 170) = -1 -1 -17 11.582364 24 KVEC( 171) = 11 -1 -13 11.582364 48 KVEC( 172) = 0 -6 -16 11.602248 24 KVEC( 173) = 12 -2 -12 11.602248 24 KVEC( 174) = -6 -8 -14 11.681445 48 KVEC( 175) = -2 -6 -16 11.681445 48 KVEC( 176) = 10 0 -14 11.681445 24 KVEC( 177) = -7 -9 -13 11.740492 48 KVEC( 178) = -5 -7 -15 11.740492 48 KVEC( 179) = -1 -3 -17 11.740492 48 KVEC( 180) = 11 -3 -13 11.740492 48 KVEC( 181) = -10 -10 -10 11.760109 8 KVEC( 182) = 10 -2 -14 11.760109 48 KVEC( 183) = 12 -4 -12 11.838250 24 KVEC( 184) = -3 -3 -17 11.896519 24 KVEC( 185) = 9 -1 -15 11.896519 48 KVEC( 186) = -8 -10 -12 11.915878 48 KVEC( 187) = -4 -6 -16 11.915878 48 KVEC( 188) = 10 -4 -14 11.993005 48 SIZE INCLUDING STAR MEMBERS = 5817 56 FOURIER COEFFICIENTS CALCULATED UP TO GMIN 188 FOURIER COEFFICIENTS CALCULATED UP TO GMAX LARGEST COMPONENTS: 17 17 17 MINIMUM FFT-mesh in LAPW0 36 36 36 Np 1 Kappe: a,b,eps: 2.32997 5.28259 0.03139 N 2 Kappe: a,b,eps: 2.73934 1.83350 0.01926 cpu time in interstitial (total): 0.04 cpu time in dstart: 2.45