-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = CmN-PM LATTICE = F LATTICE CONSTANTS ARE = 9.5261130 9.5261130 9.5261130 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----------- 0.65957 0.00000 0.00000 0.00000 0.65957 0.00000 0.00000 0.00000 0.65957 ------------BR2_REC----------- -0.65957 0.65957 0.65957 0.65957 -0.65957 0.65957 0.65957 0.65957 -0.65957 ------------BR1_DIR----------- 9.52611 0.00000 0.00000 0.00000 9.52611 0.00000 0.00000 0.00000 9.52611 ------------BR2_DIR----------- 0.00000 4.76306 4.76306 4.76306 0.00000 4.76306 4.76306 4.76306 0.00000 rmt(min)*kmax = 7.00000 10 10 10 9 9 9 10 10 10 gmin = 7.95455 gmax = 12.00000 cutoff distance for superposition: 15.976 unitcell range: 3 3 3 ATOM = 1 ATOMNAME =Cm LMAX = 5 LM = 0 0 4 0 4 4 6 0 6 4 Charge decomposition: total MT tail MT+tail 96.00000 93.87080 2.12920 96.00001 Calculated number of neighbours, nneig = 171 cpu time: 1.19 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 5.76637 1.23365 7.00001 Calculated number of neighbours, nneig = 171 cpu time: 1.20 cpu time in make_spheres: 2.39 KXMAX,KYMAX,KZMAX 11 11 11 203 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 203 KVEC( 1) = 0 0 0 0.000000 1 KVEC( 2) = -1 -1 -1 1.142417 8 KVEC( 3) = 0 0 -2 1.319150 6 KVEC( 4) = 0 -2 -2 1.865560 12 KVEC( 5) = -1 -1 -3 2.187563 24 KVEC( 6) = -2 -2 -2 2.284835 8 KVEC( 7) = 0 0 -4 2.638300 6 KVEC( 8) = -1 -3 -3 2.875020 24 KVEC( 9) = 0 -2 -4 2.949709 24 KVEC( 10) = -2 -2 -4 3.231244 24 KVEC( 11) = -3 -3 -3 3.427252 8 KVEC( 12) = -1 -1 -5 3.427252 24 KVEC( 13) = 0 -4 -4 3.731119 12 KVEC( 14) = -1 -3 -5 3.902098 48 KVEC( 15) = -2 -4 -4 3.957450 24 KVEC( 16) = 0 0 -6 3.957450 6 KVEC( 17) = 0 -2 -6 4.171518 24 KVEC( 18) = -3 -3 -5 4.325122 24 KVEC( 19) = -2 -2 -6 4.375125 24 KVEC( 20) = -4 -4 -4 4.569669 8 KVEC( 21) = -1 -5 -5 4.710307 24 KVEC( 22) = -1 -1 -7 4.710307 24 KVEC( 23) = 0 -4 -6 4.756262 24 KVEC( 24) = -2 -4 -6 4.935807 48 KVEC( 25) = -3 -5 -5 5.066291 24 KVEC( 26) = -1 -3 -7 5.066291 48 KVEC( 27) = 0 0 -8 5.276599 6 KVEC( 28) = -3 -3 -7 5.398853 24 KVEC( 29) = -4 -4 -6 5.438994 24 KVEC( 30) = 0 -2 -8 5.438994 24 KVEC( 31) = 0 -6 -6 5.596679 12 KVEC( 32) = -2 -2 -8 5.596679 24 KVEC( 33) = -1 -5 -7 5.712086 48 KVEC( 34) = -5 -5 -5 5.712086 8 KVEC( 35) = -2 -6 -6 5.750041 24 KVEC( 36) = 0 -4 -8 5.899418 24 KVEC( 37) = -3 -5 -7 6.009014 48 KVEC( 38) = -1 -1 -9 6.009014 24 KVEC( 39) = -2 -4 -8 6.045104 48 KVEC( 40) = -4 -6 -6 6.187361 24 KVEC( 41) = -1 -3 -9 6.291944 48 KVEC( 42) = -4 -4 -8 6.462488 24 KVEC( 43) = -1 -7 -7 6.562688 24 KVEC( 44) = -5 -5 -7 6.562688 24 KVEC( 45) = -3 -3 -9 6.562688 24 KVEC( 46) = 0 -6 -8 6.595749 24 KVEC( 47) = 0 0 -10 6.595749 6 KVEC( 48) = -2 -6 -8 6.726371 48 KVEC( 49) = 0 -2 -10 6.726371 24 KVEC( 50) = -3 -7 -7 6.822696 24 KVEC( 51) = -1 -5 -9 6.822696 48 KVEC( 52) = -6 -6 -6 6.854504 8 KVEC( 53) = -2 -2 -10 6.854504 24 KVEC( 54) = -3 -5 -9 7.073153 48 KVEC( 55) = -4 -6 -8 7.103839 48 KVEC( 56) = 0 -4 -10 7.103839 24 KVEC( 57) = -2 -4 -10 7.225281 48 KVEC( 58) = -5 -7 -7 7.315040 24 KVEC( 59) = -1 -1 -11 7.315040 24 KVEC( 60) = 0 -8 -8 7.462238 12 KVEC( 61) = -1 -7 -9 7.549180 48 KVEC( 62) = -5 -5 -9 7.549180 24 KVEC( 63) = -1 -3 -11 7.549180 48 KVEC( 64) = -2 -8 -8 7.577939 24 KVEC( 65) = -4 -4 -10 7.577939 24 KVEC( 66) = 0 -6 -10 7.691899 24 KVEC( 67) = -6 -6 -8 7.691899 24 KVEC( 68) = -3 -7 -9 7.776274 48 KVEC( 69) = -3 -3 -11 7.776274 24 KVEC( 70) = -2 -6 -10 7.804196 48 KVEC( 71) = -4 -8 -8 7.914899 24 KVEC( 72) = 0 0 -12 7.914899 6 KVEC( 73) = -1 -5 -11 7.996921 48 KVEC( 74) = -7 -7 -7 7.996921 8 KVEC( 75) = 0 -2 -12 8.024075 24 KVEC( 76) = -4 -6 -10 8.131786 48 KVEC( 77) = -2 -2 -12 8.131786 24 KVEC( 78) = -5 -7 -9 8.211642 48 KVEC( 79) = -3 -5 -11 8.211642 48 KVEC( 80) = 0 -4 -12 8.343036 24 KVEC( 81) = -1 -9 -9 8.420889 24 KVEC( 82) = 0 -8 -10 8.446680 24 KVEC( 83) = -6 -8 -8 8.446680 24 KVEC( 84) = -2 -4 -12 8.446680 48 KVEC( 85) = -2 -8 -10 8.549068 48 KVEC( 86) = -3 -9 -9 8.625061 24 KVEC( 87) = -1 -7 -11 8.625061 48 KVEC( 88) = -5 -5 -11 8.625061 24 KVEC( 89) = -1 -1 -13 8.625061 24 KVEC( 90) = -6 -6 -10 8.650244 24 KVEC( 91) = -4 -4 -12 8.750250 24 KVEC( 92) = -3 -7 -11 8.824511 48 KVEC( 93) = -7 -7 -9 8.824511 24 KVEC( 94) = -1 -3 -13 8.824511 48 KVEC( 95) = -4 -8 -10 8.849126 48 KVEC( 96) = 0 -6 -12 8.849126 24 KVEC( 97) = -2 -6 -12 8.946910 48 KVEC( 98) = -5 -9 -9 9.019552 24 KVEC( 99) = -3 -3 -13 9.019552 24 KVEC( 100) = -8 -8 -8 9.139338 8 KVEC( 101) = -5 -7 -11 9.210463 48 KVEC( 102) = -1 -5 -13 9.210463 48 KVEC( 103) = -4 -6 -12 9.234049 48 KVEC( 104) = 0 0 -14 9.234049 6 KVEC( 105) = 0 -10 -10 9.327798 12 KVEC( 106) = -6 -8 -10 9.327798 48 KVEC( 107) = 0 -2 -14 9.327798 24 KVEC( 108) = -1 -9 -11 9.397496 48 KVEC( 109) = -3 -5 -13 9.397496 48 KVEC( 110) = -2 -10 -10 9.420614 24 KVEC( 111) = -2 -2 -14 9.420614 24 KVEC( 112) = 0 -8 -12 9.512525 24 KVEC( 113) = -3 -9 -11 9.580879 48 KVEC( 114) = -7 -9 -9 9.580879 24 KVEC( 115) = -2 -8 -12 9.603556 48 KVEC( 116) = 0 -4 -14 9.603556 24 KVEC( 117) = -4 -10 -10 9.693732 24 KVEC( 118) = -6 -6 -12 9.693732 24 KVEC( 119) = -2 -4 -14 9.693732 48 KVEC( 120) = -1 -7 -13 9.760818 48 KVEC( 121) = -7 -7 -11 9.760818 24 KVEC( 122) = -5 -5 -13 9.760818 24 KVEC( 123) = -4 -8 -12 9.871614 48 KVEC( 124) = -5 -9 -11 9.937498 48 KVEC( 125) = -3 -7 -13 9.937498 48 KVEC( 126) = -1 -1 -15 9.937498 24 KVEC( 127) = -8 -8 -10 9.959363 24 KVEC( 128) = -4 -4 -14 9.959363 24 KVEC( 129) = 0 -6 -14 10.046346 24 KVEC( 130) = -1 -3 -15 10.111092 48 KVEC( 131) = -6 -10 -10 10.132582 24 KVEC( 132) = -2 -6 -14 10.132582 48 KVEC( 133) = -1 -11 -11 10.281756 24 KVEC( 134) = -5 -7 -13 10.281756 48 KVEC( 135) = -9 -9 -9 10.281756 8 KVEC( 136) = -3 -3 -15 10.281756 24 KVEC( 137) = 0 -10 -12 10.302890 24 KVEC( 138) = -6 -8 -12 10.302890 48 KVEC( 139) = -2 -10 -12 10.386996 48 KVEC( 140) = -4 -6 -14 10.386996 48 KVEC( 141) = -3 -11 -11 10.449632 24 KVEC( 142) = -1 -9 -13 10.449632 48 KVEC( 143) = -7 -9 -11 10.449632 48 KVEC( 144) = -1 -5 -15 10.449632 48 KVEC( 145) = 0 0 -16 10.553199 6 KVEC( 146) = -3 -9 -13 10.614854 48 KVEC( 147) = -3 -5 -15 10.614854 48 KVEC( 148) = -4 -10 -12 10.635326 48 KVEC( 149) = 0 -8 -14 10.635326 24 KVEC( 150) = 0 -2 -16 10.635326 24 KVEC( 151) = -2 -8 -14 10.716824 48 KVEC( 152) = -8 -10 -10 10.716824 24 KVEC( 153) = -2 -2 -16 10.716824 24 KVEC( 154) = -5 -11 -11 10.777543 24 KVEC( 155) = -7 -7 -13 10.777543 24 KVEC( 156) = -6 -6 -14 10.797707 24 KVEC( 157) = -8 -8 -12 10.877988 24 KVEC( 158) = 0 -4 -16 10.877988 24 KVEC( 159) = -5 -9 -13 10.937813 48 KVEC( 160) = -1 -7 -15 10.937813 48 KVEC( 161) = -5 -5 -15 10.937813 24 KVEC( 162) = -4 -8 -14 10.957682 48 KVEC( 163) = -2 -4 -16 10.957682 48 KVEC( 164) = -6 -10 -12 11.036800 48 KVEC( 165) = -3 -7 -15 11.095768 48 KVEC( 166) = -9 -9 -11 11.095768 24 KVEC( 167) = -4 -4 -16 11.193358 24 KVEC( 168) = 12 0 -12 11.193358 12 KVEC( 169) = -7 -11 -11 11.251505 24 KVEC( 170) = -1 -1 -17 11.251505 24 KVEC( 171) = 11 -1 -13 11.251505 48 KVEC( 172) = 0 -6 -16 11.270821 24 KVEC( 173) = 12 -2 -12 11.270821 24 KVEC( 174) = -6 -8 -14 11.347756 48 KVEC( 175) = -2 -6 -16 11.347756 48 KVEC( 176) = 10 0 -14 11.347756 24 KVEC( 177) = -7 -9 -13 11.405117 48 KVEC( 178) = -5 -7 -15 11.405117 48 KVEC( 179) = -1 -3 -17 11.405117 48 KVEC( 180) = 11 -3 -13 11.405117 48 KVEC( 181) = -10 -10 -10 11.424173 8 KVEC( 182) = 10 -2 -14 11.424173 48 KVEC( 183) = 12 -4 -12 11.500082 24 KVEC( 184) = -3 -3 -17 11.556686 24 KVEC( 185) = 9 -1 -15 11.556686 48 KVEC( 186) = -8 -10 -12 11.575493 48 KVEC( 187) = -4 -6 -16 11.575493 48 KVEC( 188) = 10 -4 -14 11.650416 48 KVEC( 189) = -1 -5 -17 11.706294 48 KVEC( 190) = 9 -3 -15 11.706294 48 KVEC( 191) = 11 -5 -13 11.706294 48 KVEC( 192) = 8 0 -16 11.798835 24 KVEC( 193) = -7 -7 -15 11.854013 24 KVEC( 194) = -9 -11 -11 11.854013 24 KVEC( 195) = -3 -5 -17 11.854013 48 KVEC( 196) = -8 -8 -14 11.872349 24 KVEC( 197) = 0 0 -18 11.872349 6 KVEC( 198) = 8 -2 -16 11.872349 48 KVEC( 199) = 12 -6 -12 11.872349 24 KVEC( 200) = -6 -6 -16 11.945410 24 KVEC( 201) = 0 -2 -18 11.945410 24 KVEC( 202) = -9 -9 -13 11.999914 24 KVEC( 203) = 9 -5 -15 11.999914 48 SIZE INCLUDING STAR MEMBERS = 6303 72 FOURIER COEFFICIENTS CALCULATED UP TO GMIN 203 FOURIER COEFFICIENTS CALCULATED UP TO GMAX LARGEST COMPONENTS: 18 18 18 MINIMUM FFT-mesh in LAPW0 40 40 40 Cm 1 Kappe: a,b,eps: 1.60253 2.82202 0.12508 N 2 Kappe: a,b,eps: 2.93985 3.42913 0.02717 cpu time in interstitial (total): 0.05 cpu time in dstart: 2.44