-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = Fe30_M001 s-o calc. M|| 0.00 0.00 1.00 LATTICE = B LATTICE CONSTANTS ARE = 5.4169020 5.4169020 5.4169020 NUMBER OF ATOMS IN UNITCELL = 1 MODE OF CALCULATION IS = convention (i,j) (j) ax ay az (i) bx by bz cx cy cz ------------BR1_REC----------- 1.15992 0.00000 0.00000 0.00000 1.15992 0.00000 0.00000 0.00000 1.15992 ------------BR2_REC----------- 0.00000 1.15992 1.15992 1.15992 0.00000 1.15992 1.15992 1.15992 0.00000 ------------BR1_DIR----------- 5.41690 0.00000 0.00000 0.00000 5.41690 0.00000 0.00000 0.00000 5.41690 ------------BR2_DIR----------- -2.70845 2.70845 2.70845 2.70845 -2.70845 2.70845 2.70845 2.70845 -2.70845 rmt(min)*kmax = 7.00000 7 7 7 5 5 5 7 7 7 7 7 7 gmin = 6.00858 gmax = 12.00000 cutoff distance for superposition: 16.042 unitcell range: 4 4 4 ATOM = 1 ATOMNAME =Fe1 LMAX = 5 LM = 0 0 4 0 4 4 6 0 6 4 Charge decomposition: ZZ MT tail MT+tail 26.00000 24.42633 1.57367 26.00000 Calculated number of neighbours, nneig = 229 :NTO001: CHARGE SPHERE 1 = 25.116503 cpu time: 2.62 cpu time in make_spheres: 2.62 KXMAX,KYMAX,KZMAX 8 8 8 198 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 198 KVEC( 1) = 0 0 0 0.000000 1 KVEC( 2) = 0 -1 -1 1.640378 8 KVEC( 3) = 1 -1 0 1.640378 4 KVEC( 4) = 0 0 -2 2.319845 2 KVEC( 5) = 0 -2 0 2.319845 4 KVEC( 6) = 1 -1 -2 2.841218 8 KVEC( 7) = 1 -2 -1 2.841218 16 KVEC( 8) = 0 -2 -2 3.280756 8 KVEC( 9) = 2 -2 0 3.280756 4 KVEC( 10) = 0 -1 -3 3.667996 8 KVEC( 11) = 0 -3 -1 3.667996 8 KVEC( 12) = 1 -3 0 3.667996 8 KVEC( 13) = 2 -2 -2 4.018089 8 KVEC( 14) = 1 -2 -3 4.340032 16 KVEC( 15) = 1 -3 -2 4.340032 16 KVEC( 16) = 2 -3 -1 4.340032 16 KVEC( 17) = 0 0 -4 4.639689 2 KVEC( 18) = 0 -4 0 4.639689 4 KVEC( 19) = 1 -1 -4 4.921133 8 KVEC( 20) = 0 -3 -3 4.921133 8 KVEC( 21) = 1 -4 -1 4.921133 16 KVEC( 22) = 3 -3 0 4.921133 4 KVEC( 23) = 0 -2 -4 5.187330 8 KVEC( 24) = 0 -4 -2 5.187330 8 KVEC( 25) = 2 -4 0 5.187330 8 KVEC( 26) = 2 -3 -3 5.440518 16 KVEC( 27) = 3 -3 -2 5.440518 8 KVEC( 28) = 2 -2 -4 5.682435 8 KVEC( 29) = 2 -4 -2 5.682435 16 KVEC( 30) = 1 -3 -4 5.914466 16 KVEC( 31) = 1 -4 -3 5.914466 16 KVEC( 32) = 3 -4 -1 5.914466 16 KVEC( 33) = 0 -1 -5 5.914466 8 KVEC( 34) = 0 -5 -1 5.914466 8 KVEC( 35) = 1 -5 0 5.914466 8 KVEC( 36) = 1 -2 -5 6.353156 16 KVEC( 37) = 1 -5 -2 6.353156 16 KVEC( 38) = 2 -5 -1 6.353156 16 KVEC( 39) = 0 -4 -4 6.561511 8 KVEC( 40) = 4 -4 0 6.561511 4 KVEC( 41) = 3 -3 -4 6.763451 8 KVEC( 42) = 3 -4 -3 6.763451 16 KVEC( 43) = 0 -3 -5 6.763451 8 KVEC( 44) = 0 -5 -3 6.763451 8 KVEC( 45) = 3 -5 0 6.763451 8 KVEC( 46) = 2 -4 -4 6.959534 16 KVEC( 47) = 4 -4 -2 6.959534 8 KVEC( 48) = 0 0 -6 6.959534 2 KVEC( 49) = 0 -6 0 6.959534 4 KVEC( 50) = 2 -3 -5 7.150241 16 KVEC( 51) = 2 -5 -3 7.150241 16 KVEC( 52) = 3 -5 -2 7.150241 16 KVEC( 53) = 1 -1 -6 7.150241 8 KVEC( 54) = 1 -6 -1 7.150241 16 KVEC( 55) = 0 -2 -6 7.335993 8 KVEC( 56) = 0 -6 -2 7.335993 8 KVEC( 57) = 2 -6 0 7.335993 8 KVEC( 58) = 1 -4 -5 7.517156 16 KVEC( 59) = 1 -5 -4 7.517156 16 KVEC( 60) = 4 -5 -1 7.517156 16 KVEC( 61) = 2 -2 -6 7.694054 8 KVEC( 62) = 2 -6 -2 7.694054 16 KVEC( 63) = 1 -3 -6 7.866976 16 KVEC( 64) = 1 -6 -3 7.866976 16 KVEC( 65) = 3 -6 -1 7.866976 16 KVEC( 66) = 4 -4 -4 8.036177 8 KVEC( 67) = 3 -4 -5 8.201889 16 KVEC( 68) = 3 -5 -4 8.201889 16 KVEC( 69) = 4 -5 -3 8.201889 16 KVEC( 70) = 0 -5 -5 8.201889 8 KVEC( 71) = 5 -5 0 8.201889 4 KVEC( 72) = 0 -1 -7 8.201889 8 KVEC( 73) = 0 -7 -1 8.201889 8 KVEC( 74) = 1 -7 0 8.201889 8 KVEC( 75) = 0 -4 -6 8.364318 8 KVEC( 76) = 0 -6 -4 8.364318 8 KVEC( 77) = 4 -6 0 8.364318 8 KVEC( 78) = 3 -3 -6 8.523653 8 KVEC( 79) = 2 -5 -5 8.523653 16 KVEC( 80) = 3 -6 -3 8.523653 16 KVEC( 81) = 5 -5 -2 8.523653 8 KVEC( 82) = 1 -2 -7 8.523653 16 KVEC( 83) = 1 -7 -2 8.523653 16 KVEC( 84) = 2 -7 -1 8.523653 16 KVEC( 85) = 2 -4 -6 8.680064 16 KVEC( 86) = 2 -6 -4 8.680064 16 KVEC( 87) = 4 -6 -2 8.680064 16 KVEC( 88) = 0 -3 -7 8.833705 8 KVEC( 89) = 0 -7 -3 8.833705 8 KVEC( 90) = 3 -7 0 8.833705 8 KVEC( 91) = 2 -3 -7 9.133237 16 KVEC( 92) = 1 -5 -6 9.133237 16 KVEC( 93) = 1 -6 -5 9.133237 16 KVEC( 94) = 2 -7 -3 9.133237 16 KVEC( 95) = 3 -7 -2 9.133237 16 KVEC( 96) = 5 -6 -1 9.133237 16 KVEC( 97) = 0 0 -8 9.279378 2 KVEC( 98) = 0 -8 0 9.279378 4 KVEC( 99) = 4 -5 -5 9.423253 16 KVEC( 100) = 5 -5 -4 9.423253 8 KVEC( 101) = 1 -4 -7 9.423253 16 KVEC( 102) = 1 -7 -4 9.423253 16 KVEC( 103) = 4 -7 -1 9.423253 16 KVEC( 104) = 1 -1 -8 9.423253 8 KVEC( 105) = 1 -8 -1 9.423253 16 KVEC( 106) = 4 -4 -6 9.564964 8 KVEC( 107) = 4 -6 -4 9.564964 16 KVEC( 108) = 0 -2 -8 9.564964 8 KVEC( 109) = 0 -8 -2 9.564964 8 KVEC( 110) = 2 -8 0 9.564964 8 KVEC( 111) = 3 -5 -6 9.704606 16 KVEC( 112) = 3 -6 -5 9.704606 16 KVEC( 113) = 5 -6 -3 9.704606 16 KVEC( 114) = 2 -2 -8 9.842267 8 KVEC( 115) = 0 -6 -6 9.842267 8 KVEC( 116) = 2 -8 -2 9.842267 16 KVEC( 117) = 6 -6 0 9.842267 4 KVEC( 118) = 3 -4 -7 9.978029 16 KVEC( 119) = 3 -7 -4 9.978029 16 KVEC( 120) = 4 -7 -3 9.978029 16 KVEC( 121) = 1 -3 -8 9.978029 16 KVEC( 122) = 0 -5 -7 9.978029 8 KVEC( 123) = 0 -7 -5 9.978029 8 KVEC( 124) = 1 -8 -3 9.978029 16 KVEC( 125) = 3 -8 -1 9.978029 16 KVEC( 126) = 5 -7 0 9.978029 8 KVEC( 127) = 2 -6 -6 10.111968 16 KVEC( 128) = 6 -6 -2 10.111968 8 KVEC( 129) = 2 -5 -7 10.244156 16 KVEC( 130) = 2 -7 -5 10.244156 16 KVEC( 131) = 5 -7 -2 10.244156 16 KVEC( 132) = 0 -4 -8 10.374660 8 KVEC( 133) = 0 -8 -4 10.374660 8 KVEC( 134) = 4 -8 0 10.374660 8 KVEC( 135) = 3 -3 -8 10.503543 8 KVEC( 136) = 3 -8 -3 10.503543 16 KVEC( 137) = 0 -1 -9 10.503543 8 KVEC( 138) = 0 -9 -1 10.503543 8 KVEC( 139) = 1 -9 0 10.503543 8 KVEC( 140) = 2 -4 -8 10.630863 16 KVEC( 141) = 2 -8 -4 10.630863 16 KVEC( 142) = 4 -8 -2 10.630863 16 KVEC( 143) = 5 -5 -6 10.756677 8 KVEC( 144) = 5 -6 -5 10.756677 16 KVEC( 145) = 1 -6 -7 10.756677 16 KVEC( 146) = 1 -7 -6 10.756677 16 KVEC( 147) = 6 -7 -1 10.756677 16 KVEC( 148) = 1 -2 -9 10.756677 16 KVEC( 149) = 1 -9 -2 10.756677 16 KVEC( 150) = 2 -9 -1 10.756677 16 KVEC( 151) = 4 -6 -6 10.881035 16 KVEC( 152) = 6 -6 -4 10.881035 8 KVEC( 153) = 4 -5 -7 11.003989 16 KVEC( 154) = 4 -7 -5 11.003989 16 KVEC( 155) = 5 -7 -4 11.003989 16 KVEC( 156) = 1 -5 -8 11.003989 16 KVEC( 157) = 1 -8 -5 11.003989 16 KVEC( 158) = 5 -8 -1 11.003989 16 KVEC( 159) = 0 -3 -9 11.003989 8 KVEC( 160) = 0 -9 -3 11.003989 8 KVEC( 161) = 3 -9 0 11.003989 8 KVEC( 162) = 3 -6 -7 11.245864 16 KVEC( 163) = 3 -7 -6 11.245864 16 KVEC( 164) = 6 -7 -3 11.245864 16 KVEC( 165) = 2 -3 -9 11.245864 16 KVEC( 166) = 2 -9 -3 11.245864 16 KVEC( 167) = 3 -9 -2 11.245864 16 KVEC( 168) = 4 -4 -8 11.364871 8 KVEC( 169) = 4 -8 -4 11.364871 16 KVEC( 170) = 3 -5 -8 11.482645 16 KVEC( 171) = 3 -8 -5 11.482645 16 KVEC( 172) = 5 -8 -3 11.482645 16 KVEC( 173) = 1 -4 -9 11.482645 16 KVEC( 174) = 0 -7 -7 11.482645 8 KVEC( 175) = 1 -9 -4 11.482645 16 KVEC( 176) = 4 -9 -1 11.482645 16 KVEC( 177) = 7 -7 0 11.482645 4 KVEC( 178) = 0 -6 -8 11.599223 8 KVEC( 179) = 0 -8 -6 11.599223 8 KVEC( 180) = 6 -8 0 11.599223 8 KVEC( 181) = 0 0 -10 11.599223 2 KVEC( 182) = 0 -10 0 11.599223 4 KVEC( 183) = 2 -7 -7 11.714641 16 KVEC( 184) = 7 -7 -2 11.714641 8 KVEC( 185) = 1 -1 -10 11.714641 8 KVEC( 186) = 1 -10 -1 11.714641 16 KVEC( 187) = 2 -6 -8 11.828933 16 KVEC( 188) = 2 -8 -6 11.828933 16 KVEC( 189) = 6 -8 -2 11.828933 16 KVEC( 190) = 0 -2 -10 11.828933 8 KVEC( 191) = 0 -10 -2 11.828933 8 KVEC( 192) = 2 -10 0 11.828933 8 KVEC( 193) = 3 -4 -9 11.942131 16 KVEC( 194) = 3 -9 -4 11.942131 16 KVEC( 195) = 4 -9 -3 11.942131 16 KVEC( 196) = 0 -5 -9 11.942131 8 KVEC( 197) = 0 -9 -5 11.942131 8 KVEC( 198) = 5 -9 0 11.942131 8 SIZE INCLUDING STAR MEMBERS = 2315 197 FOURIER COEFFICIENTS CALCULATED UP TO GMIN 198 FOURIER COEFFICIENTS CALCULATED UP TO GMAX LARGEST COMPONENTS: 10 10 10 MINIMUM FFT-mesh in LAPW0 24 24 24 Fe1 1 Kappe: a,b,eps: 1.92934 2.48129 0.10121 : NT : INTERSTITIAL CHARGE = 0.883730 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00023 Normalization of interstitial by 0.99973622945614471 cpu time in interstitial (total): 0.03 cpu time in dstart: 2.66