-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = Fe30_M001 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 14.50000 13.47872 1.02128 14.50000 Calculated number of neighbours, nneig = 229 :NTO001: CHARGE SPHERE 1 = 13.919637 cpu time: 2.59 cpu time in make_spheres: 2.59 KXMAX,KYMAX,KZMAX 8 8 8 79 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 79 KVEC( 1) = 0 0 0 0.000000 1 KVEC( 2) = 0 -1 -1 1.640378 12 KVEC( 3) = 0 0 -2 2.319845 6 KVEC( 4) = 1 -1 -2 2.841218 24 KVEC( 5) = 0 -2 -2 3.280756 12 KVEC( 6) = 0 -1 -3 3.667996 24 KVEC( 7) = 2 -2 -2 4.018089 8 KVEC( 8) = 1 -2 -3 4.340032 48 KVEC( 9) = 0 0 -4 4.639689 6 KVEC( 10) = 1 -1 -4 4.921133 24 KVEC( 11) = 0 -3 -3 4.921133 12 KVEC( 12) = 0 -2 -4 5.187330 24 KVEC( 13) = 2 -3 -3 5.440518 24 KVEC( 14) = 2 -2 -4 5.682435 24 KVEC( 15) = 1 -3 -4 5.914466 48 KVEC( 16) = 0 -1 -5 5.914466 24 KVEC( 17) = 1 -2 -5 6.353156 48 KVEC( 18) = 0 -4 -4 6.561511 12 KVEC( 19) = 3 -3 -4 6.763451 24 KVEC( 20) = 0 -3 -5 6.763451 24 KVEC( 21) = 2 -4 -4 6.959534 24 KVEC( 22) = 0 0 -6 6.959534 6 KVEC( 23) = 2 -3 -5 7.150241 48 KVEC( 24) = 1 -1 -6 7.150241 24 KVEC( 25) = 0 -2 -6 7.335993 24 KVEC( 26) = 1 -4 -5 7.517156 48 KVEC( 27) = 2 -2 -6 7.694054 24 KVEC( 28) = 1 -3 -6 7.866976 48 KVEC( 29) = 4 -4 -4 8.036177 8 KVEC( 30) = 3 -4 -5 8.201889 48 KVEC( 31) = 0 -5 -5 8.201889 12 KVEC( 32) = 0 -1 -7 8.201889 24 KVEC( 33) = 0 -4 -6 8.364318 24 KVEC( 34) = 3 -3 -6 8.523653 24 KVEC( 35) = 2 -5 -5 8.523653 24 KVEC( 36) = 1 -2 -7 8.523653 48 KVEC( 37) = 2 -4 -6 8.680064 48 KVEC( 38) = 0 -3 -7 8.833705 24 KVEC( 39) = 2 -3 -7 9.133237 48 KVEC( 40) = 1 -5 -6 9.133237 48 KVEC( 41) = 0 0 -8 9.279378 6 KVEC( 42) = 4 -5 -5 9.423253 24 KVEC( 43) = 1 -4 -7 9.423253 48 KVEC( 44) = 1 -1 -8 9.423253 24 KVEC( 45) = 4 -4 -6 9.564964 24 KVEC( 46) = 0 -2 -8 9.564964 24 KVEC( 47) = 3 -5 -6 9.704606 48 KVEC( 48) = 2 -2 -8 9.842267 24 KVEC( 49) = 0 -6 -6 9.842267 12 KVEC( 50) = 3 -4 -7 9.978029 48 KVEC( 51) = 1 -3 -8 9.978029 48 KVEC( 52) = 0 -5 -7 9.978029 24 KVEC( 53) = 2 -6 -6 10.111968 24 KVEC( 54) = 2 -5 -7 10.244156 48 KVEC( 55) = 0 -4 -8 10.374660 24 KVEC( 56) = 3 -3 -8 10.503543 24 KVEC( 57) = 0 -1 -9 10.503543 24 KVEC( 58) = 2 -4 -8 10.630863 48 KVEC( 59) = 5 -5 -6 10.756677 24 KVEC( 60) = 1 -6 -7 10.756677 48 KVEC( 61) = 1 -2 -9 10.756677 48 KVEC( 62) = 4 -6 -6 10.881035 24 KVEC( 63) = 4 -5 -7 11.003989 48 KVEC( 64) = 1 -5 -8 11.003989 48 KVEC( 65) = 0 -3 -9 11.003989 24 KVEC( 66) = 3 -6 -7 11.245864 48 KVEC( 67) = 2 -3 -9 11.245864 48 KVEC( 68) = 4 -4 -8 11.364871 24 KVEC( 69) = 3 -5 -8 11.482645 48 KVEC( 70) = 1 -4 -9 11.482645 48 KVEC( 71) = 0 -7 -7 11.482645 12 KVEC( 72) = 0 -6 -8 11.599223 24 KVEC( 73) = 0 0 -10 11.599223 6 KVEC( 74) = 2 -7 -7 11.714641 24 KVEC( 75) = 1 -1 -10 11.714641 24 KVEC( 76) = 2 -6 -8 11.828933 48 KVEC( 77) = 0 -2 -10 11.828933 24 KVEC( 78) = 3 -4 -9 11.942131 48 KVEC( 79) = 0 -5 -9 11.942131 24 SIZE INCLUDING STAR MEMBERS = 2315 78 FOURIER COEFFICIENTS CALCULATED UP TO GMIN 79 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: 1.91761 1.66180 0.10435 : NT : INTERSTITIAL CHARGE = 0.580512 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 14.50000 14.50015 Normalization of interstitial by 0.99974347808178488 cpu time in interstitial (total): 0.03 cpu time in dstart: 2.63