-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = NpC-PM LATTICE = F LATTICE CONSTANTS ARE = 9.4486340 9.4486340 9.4486340 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----------- 0.66498 0.00000 0.00000 0.00000 0.66498 0.00000 0.00000 0.00000 0.66498 ------------BR2_REC----------- -0.66498 0.66498 0.66498 0.66498 -0.66498 0.66498 0.66498 0.66498 -0.66498 ------------BR1_DIR----------- 9.44863 0.00000 0.00000 0.00000 9.44863 0.00000 0.00000 0.00000 9.44863 ------------BR2_DIR----------- 0.00000 4.72432 4.72432 4.72432 0.00000 4.72432 4.72432 4.72432 0.00000 rmt(min)*kmax = 7.00000 10 10 10 9 9 9 10 10 10 gmin = 6.33484 gmax = 12.00000 cutoff distance for superposition: 16.136 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 89.51611 3.48404 93.00015 Calculated number of neighbours, nneig = 171 cpu time: 1.16 ATOM = 2 ATOMNAME =C LMAX = 5 LM = 0 0 4 0 4 4 6 0 6 4 Charge decomposition: total MT tail MT+tail 6.00000 5.14825 0.85176 6.00001 Calculated number of neighbours, nneig = 171 cpu time: 1.16 cpu time in make_spheres: 2.32 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 1.151785 8 KVEC( 3) = 0 0 -2 1.329967 6 KVEC( 4) = 0 -2 -2 1.880857 12 KVEC( 5) = -1 -1 -3 2.205501 24 KVEC( 6) = -2 -2 -2 2.303570 8 KVEC( 7) = 0 0 -4 2.659934 6 KVEC( 8) = -1 -3 -3 2.898596 24 KVEC( 9) = 0 -2 -4 2.973896 24 KVEC( 10) = -2 -2 -4 3.257740 24 KVEC( 11) = -3 -3 -3 3.455355 8 KVEC( 12) = -1 -1 -5 3.455355 24 KVEC( 13) = 0 -4 -4 3.761714 12 KVEC( 14) = -1 -3 -5 3.934095 48 KVEC( 15) = -2 -4 -4 3.989901 24 KVEC( 16) = 0 0 -6 3.989901 6 KVEC( 17) = 0 -2 -6 4.205725 24 KVEC( 18) = -3 -3 -5 4.360588 24 KVEC( 19) = -2 -2 -6 4.411001 24 KVEC( 20) = -4 -4 -4 4.607141 8 KVEC( 21) = -1 -5 -5 4.748932 24 KVEC( 22) = -1 -1 -7 4.748932 24 KVEC( 23) = 0 -4 -6 4.795264 24 KVEC( 24) = -2 -4 -6 4.976281 48 KVEC( 25) = -3 -5 -5 5.107835 24 KVEC( 26) = -1 -3 -7 5.107835 48 KVEC( 27) = 0 0 -8 5.319868 6 KVEC( 28) = -3 -3 -7 5.443124 24 KVEC( 29) = -4 -4 -6 5.483594 24 KVEC( 30) = 0 -2 -8 5.483594 24 KVEC( 31) = 0 -6 -6 5.642572 12 KVEC( 32) = -2 -2 -8 5.642572 24 KVEC( 33) = -1 -5 -7 5.758926 48 KVEC( 34) = -5 -5 -5 5.758926 8 KVEC( 35) = -2 -6 -6 5.797191 24 KVEC( 36) = 0 -4 -8 5.947793 24 KVEC( 37) = -3 -5 -7 6.058288 48 KVEC( 38) = -1 -1 -9 6.058288 24 KVEC( 39) = -2 -4 -8 6.094674 48 KVEC( 40) = -4 -6 -6 6.238098 24 KVEC( 41) = -1 -3 -9 6.343538 48 KVEC( 42) = -4 -4 -8 6.515481 24 KVEC( 43) = -1 -7 -7 6.616502 24 KVEC( 44) = -5 -5 -7 6.616502 24 KVEC( 45) = -3 -3 -9 6.616502 24 KVEC( 46) = 0 -6 -8 6.649835 24 KVEC( 47) = 0 0 -10 6.649835 6 KVEC( 48) = -2 -6 -8 6.781527 48 KVEC( 49) = 0 -2 -10 6.781527 24 KVEC( 50) = -3 -7 -7 6.878642 24 KVEC( 51) = -1 -5 -9 6.878642 48 KVEC( 52) = -6 -6 -6 6.910711 8 KVEC( 53) = -2 -2 -10 6.910711 24 KVEC( 54) = -3 -5 -9 7.131153 48 KVEC( 55) = -4 -6 -8 7.162091 48 KVEC( 56) = 0 -4 -10 7.162091 24 KVEC( 57) = -2 -4 -10 7.284529 48 KVEC( 58) = -5 -7 -7 7.375023 24 KVEC( 59) = -1 -1 -11 7.375023 24 KVEC( 60) = 0 -8 -8 7.523429 12 KVEC( 61) = -1 -7 -9 7.611084 48 KVEC( 62) = -5 -5 -9 7.611084 24 KVEC( 63) = -1 -3 -11 7.611084 48 KVEC( 64) = -2 -8 -8 7.640078 24 KVEC( 65) = -4 -4 -10 7.640078 24 KVEC( 66) = 0 -6 -10 7.754973 24 KVEC( 67) = -6 -6 -8 7.754973 24 KVEC( 68) = -3 -7 -9 7.840039 48 KVEC( 69) = -3 -3 -11 7.840039 24 KVEC( 70) = -2 -6 -10 7.868190 48 KVEC( 71) = -4 -8 -8 7.979801 24 KVEC( 72) = 0 0 -12 7.979801 6 KVEC( 73) = -1 -5 -11 8.062496 48 KVEC( 74) = -7 -7 -7 8.062496 8 KVEC( 75) = 0 -2 -12 8.089873 24 KVEC( 76) = -4 -6 -10 8.198467 48 KVEC( 77) = -2 -2 -12 8.198467 24 KVEC( 78) = -5 -7 -9 8.278977 48 KVEC( 79) = -3 -5 -11 8.278977 48 KVEC( 80) = 0 -4 -12 8.411449 24 KVEC( 81) = -1 -9 -9 8.489940 24 KVEC( 82) = 0 -8 -10 8.515943 24 KVEC( 83) = -6 -8 -8 8.515943 24 KVEC( 84) = -2 -4 -12 8.515943 48 KVEC( 85) = -2 -8 -10 8.619171 48 KVEC( 86) = -3 -9 -9 8.695787 24 KVEC( 87) = -1 -7 -11 8.695787 48 KVEC( 88) = -5 -5 -11 8.695787 24 KVEC( 89) = -1 -1 -13 8.695787 24 KVEC( 90) = -6 -6 -10 8.721176 24 KVEC( 91) = -4 -4 -12 8.822002 24 KVEC( 92) = -3 -7 -11 8.896872 48 KVEC( 93) = -7 -7 -9 8.896872 24 KVEC( 94) = -1 -3 -13 8.896872 48 KVEC( 95) = -4 -8 -10 8.921689 48 KVEC( 96) = 0 -6 -12 8.921689 24 KVEC( 97) = -2 -6 -12 9.020274 48 KVEC( 98) = -5 -9 -9 9.093512 24 KVEC( 99) = -3 -3 -13 9.093512 24 KVEC( 100) = -8 -8 -8 9.214281 8 KVEC( 101) = -5 -7 -11 9.285989 48 KVEC( 102) = -1 -5 -13 9.285989 48 KVEC( 103) = -4 -6 -12 9.309768 48 KVEC( 104) = 0 0 -14 9.309768 6 KVEC( 105) = 0 -10 -10 9.404286 12 KVEC( 106) = -6 -8 -10 9.404286 48 KVEC( 107) = 0 -2 -14 9.404286 24 KVEC( 108) = -1 -9 -11 9.474556 48 KVEC( 109) = -3 -5 -13 9.474556 48 KVEC( 110) = -2 -10 -10 9.497864 24 KVEC( 111) = -2 -2 -14 9.497864 24 KVEC( 112) = 0 -8 -12 9.590528 24 KVEC( 113) = -3 -9 -11 9.659443 48 KVEC( 114) = -7 -9 -9 9.659443 24 KVEC( 115) = -2 -8 -12 9.682305 48 KVEC( 116) = 0 -4 -14 9.682305 24 KVEC( 117) = -4 -10 -10 9.773221 24 KVEC( 118) = -6 -6 -12 9.773221 24 KVEC( 119) = -2 -4 -14 9.773221 48 KVEC( 120) = -1 -7 -13 9.840857 48 KVEC( 121) = -7 -7 -11 9.840857 24 KVEC( 122) = -5 -5 -13 9.840857 24 KVEC( 123) = -4 -8 -12 9.952561 48 KVEC( 124) = -5 -9 -11 10.018986 48 KVEC( 125) = -3 -7 -13 10.018986 48 KVEC( 126) = -1 -1 -15 10.018986 24 KVEC( 127) = -8 -8 -10 10.041030 24 KVEC( 128) = -4 -4 -14 10.041030 24 KVEC( 129) = 0 -6 -14 10.128726 24 KVEC( 130) = -1 -3 -15 10.194003 48 KVEC( 131) = -6 -10 -10 10.215670 24 KVEC( 132) = -2 -6 -14 10.215670 48 KVEC( 133) = -1 -11 -11 10.366066 24 KVEC( 134) = -5 -7 -13 10.366066 48 KVEC( 135) = -9 -9 -9 10.366066 8 KVEC( 136) = -3 -3 -15 10.366066 24 KVEC( 137) = 0 -10 -12 10.387374 24 KVEC( 138) = -6 -8 -12 10.387374 48 KVEC( 139) = -2 -10 -12 10.472170 48 KVEC( 140) = -4 -6 -14 10.472170 48 KVEC( 141) = -3 -11 -11 10.535319 24 KVEC( 142) = -1 -9 -13 10.535319 48 KVEC( 143) = -7 -9 -11 10.535319 48 KVEC( 144) = -1 -5 -15 10.535319 48 KVEC( 145) = 0 0 -16 10.639735 6 KVEC( 146) = -3 -9 -13 10.701896 48 KVEC( 147) = -3 -5 -15 10.701896 48 KVEC( 148) = -4 -10 -12 10.722536 48 KVEC( 149) = 0 -8 -14 10.722536 24 KVEC( 150) = 0 -2 -16 10.722536 24 KVEC( 151) = -2 -8 -14 10.804702 48 KVEC( 152) = -8 -10 -10 10.804702 24 KVEC( 153) = -2 -2 -16 10.804702 24 KVEC( 154) = -5 -11 -11 10.865919 24 KVEC( 155) = -7 -7 -13 10.865919 24 KVEC( 156) = -6 -6 -14 10.886248 24 KVEC( 157) = -8 -8 -12 10.967188 24 KVEC( 158) = 0 -4 -16 10.967188 24 KVEC( 159) = -5 -9 -13 11.027503 48 KVEC( 160) = -1 -7 -15 11.027503 48 KVEC( 161) = -5 -5 -15 11.027503 24 KVEC( 162) = -4 -8 -14 11.047535 48 KVEC( 163) = -2 -4 -16 11.047535 48 KVEC( 164) = -6 -10 -12 11.127302 48 KVEC( 165) = -3 -7 -15 11.186753 48 KVEC( 166) = -9 -9 -11 11.186753 24 KVEC( 167) = -4 -4 -16 11.285143 24 KVEC( 168) = 12 0 -12 11.285143 12 KVEC( 169) = -7 -11 -11 11.343768 24 KVEC( 170) = -1 -1 -17 11.343768 24 KVEC( 171) = 11 -1 -13 11.343768 48 KVEC( 172) = 0 -6 -16 11.363242 24 KVEC( 173) = 12 -2 -12 11.363242 24 KVEC( 174) = -6 -8 -14 11.440808 48 KVEC( 175) = -2 -6 -16 11.440808 48 KVEC( 176) = 10 0 -14 11.440808 24 KVEC( 177) = -7 -9 -13 11.498639 48 KVEC( 178) = -5 -7 -15 11.498639 48 KVEC( 179) = -1 -3 -17 11.498639 48 KVEC( 180) = 11 -3 -13 11.498639 48 KVEC( 181) = -10 -10 -10 11.517851 8 KVEC( 182) = 10 -2 -14 11.517851 48 KVEC( 183) = 12 -4 -12 11.594383 24 KVEC( 184) = -3 -3 -17 11.651451 24 KVEC( 185) = 9 -1 -15 11.651451 48 KVEC( 186) = -8 -10 -12 11.670412 48 KVEC( 187) = -4 -6 -16 11.670412 48 KVEC( 188) = 10 -4 -14 11.745950 48 KVEC( 189) = -1 -5 -17 11.802286 48 KVEC( 190) = 9 -3 -15 11.802286 48 KVEC( 191) = 11 -5 -13 11.802286 48 KVEC( 192) = 8 0 -16 11.895586 24 KVEC( 193) = -7 -7 -15 11.951216 24 KVEC( 194) = -9 -11 -11 11.951216 24 KVEC( 195) = -3 -5 -17 11.951216 48 KVEC( 196) = -8 -8 -14 11.969702 24 KVEC( 197) = 0 0 -18 11.969702 6 KVEC( 198) = 8 -2 -16 11.969702 48 KVEC( 199) = 12 -6 -12 11.969702 24 SIZE INCLUDING STAR MEMBERS = 6183 40 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 Np 1 Kappe: a,b,eps: 2.26514 4.95297 0.03429 C 2 Kappe: a,b,eps: 2.33910 1.97574 0.04374 cpu time in interstitial (total): 0.04 cpu time in dstart: 2.36