-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = PuN-PM LATTICE = F LATTICE CONSTANTS ARE = 9.2691100 9.2691100 9.2691100 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----------- 0.67786 0.00000 0.00000 0.00000 0.67786 0.00000 0.00000 0.00000 0.67786 ------------BR2_REC----------- -0.67786 0.67786 0.67786 0.67786 -0.67786 0.67786 0.67786 0.67786 -0.67786 ------------BR1_DIR----------- 9.26911 0.00000 0.00000 0.00000 9.26911 0.00000 0.00000 0.00000 9.26911 ------------BR2_DIR----------- 0.00000 4.63455 4.63455 4.63455 0.00000 4.63455 4.63455 4.63455 0.00000 rmt(min)*kmax = 7.00000 10 10 10 8 8 8 10 10 10 gmin = 6.45161 gmax = 12.00000 cutoff distance for superposition: 16.167 unitcell range: 3 3 3 ATOM = 1 ATOMNAME =Pu LMAX = 5 LM = 0 0 4 0 4 4 6 0 6 4 Charge decomposition: total MT tail MT+tail 94.00000 90.48685 3.51331 94.00016 Calculated number of neighbours, nneig = 179 cpu time: 1.30 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 6.33696 0.66305 7.00001 Calculated number of neighbours, nneig = 171 cpu time: 1.23 cpu time in make_spheres: 2.53 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 1.174093 8 KVEC( 3) = 0 0 -2 1.355726 6 KVEC( 4) = 0 -2 -2 1.917286 12 KVEC( 5) = -1 -1 -3 2.248217 24 KVEC( 6) = -2 -2 -2 2.348186 8 KVEC( 7) = 0 0 -4 2.711451 6 KVEC( 8) = -1 -3 -3 2.954736 24 KVEC( 9) = 0 -2 -4 3.031495 24 KVEC( 10) = -2 -2 -4 3.320836 24 KVEC( 11) = -3 -3 -3 3.522279 8 KVEC( 12) = -1 -1 -5 3.522279 24 KVEC( 13) = 0 -4 -4 3.834571 12 KVEC( 14) = -1 -3 -5 4.010291 48 KVEC( 15) = -2 -4 -4 4.067177 24 KVEC( 16) = 0 0 -6 4.067177 6 KVEC( 17) = 0 -2 -6 4.287181 24 KVEC( 18) = -3 -3 -5 4.445044 24 KVEC( 19) = -2 -2 -6 4.496433 24 KVEC( 20) = -4 -4 -4 4.696372 8 KVEC( 21) = -1 -5 -5 4.840909 24 KVEC( 22) = -1 -1 -7 4.840909 24 KVEC( 23) = 0 -4 -6 4.888139 24 KVEC( 24) = -2 -4 -6 5.072661 48 KVEC( 25) = -3 -5 -5 5.206763 24 KVEC( 26) = -1 -3 -7 5.206763 48 KVEC( 27) = 0 0 -8 5.422903 6 KVEC( 28) = -3 -3 -7 5.548547 24 KVEC( 29) = -4 -4 -6 5.589800 24 KVEC( 30) = 0 -2 -8 5.589800 24 KVEC( 31) = 0 -6 -6 5.751857 12 KVEC( 32) = -2 -2 -8 5.751857 24 KVEC( 33) = -1 -5 -7 5.870464 48 KVEC( 34) = -5 -5 -5 5.870464 8 KVEC( 35) = -2 -6 -6 5.909471 24 KVEC( 36) = 0 -4 -8 6.062990 24 KVEC( 37) = -3 -5 -7 6.175624 48 KVEC( 38) = -1 -1 -9 6.175624 24 KVEC( 39) = -2 -4 -8 6.212716 48 KVEC( 40) = -4 -6 -6 6.358917 24 KVEC( 41) = -1 -3 -9 6.466399 48 KVEC( 42) = -4 -4 -8 6.641672 24 KVEC( 43) = -1 -7 -7 6.744650 24 KVEC( 44) = -5 -5 -7 6.744650 24 KVEC( 45) = -3 -3 -9 6.744650 24 KVEC( 46) = 0 -6 -8 6.778628 24 KVEC( 47) = 0 0 -10 6.778628 6 KVEC( 48) = -2 -6 -8 6.912872 48 KVEC( 49) = 0 -2 -10 6.912872 24 KVEC( 50) = -3 -7 -7 7.011868 24 KVEC( 51) = -1 -5 -9 7.011868 48 KVEC( 52) = -6 -6 -6 7.044557 8 KVEC( 53) = -2 -2 -10 7.044557 24 KVEC( 54) = -3 -5 -9 7.269269 48 KVEC( 55) = -4 -6 -8 7.300806 48 KVEC( 56) = 0 -4 -10 7.300806 24 KVEC( 57) = -2 -4 -10 7.425615 48 KVEC( 58) = -5 -7 -7 7.517863 24 KVEC( 59) = -1 -1 -11 7.517863 24 KVEC( 60) = 0 -8 -8 7.669143 12 KVEC( 61) = -1 -7 -9 7.758495 48 KVEC( 62) = -5 -5 -9 7.758495 24 KVEC( 63) = -1 -3 -11 7.758495 48 KVEC( 64) = -2 -8 -8 7.788051 24 KVEC( 65) = -4 -4 -10 7.788051 24 KVEC( 66) = 0 -6 -10 7.905171 24 KVEC( 67) = -6 -6 -8 7.905171 24 KVEC( 68) = -3 -7 -9 7.991885 48 KVEC( 69) = -3 -3 -11 7.991885 24 KVEC( 70) = -2 -6 -10 8.020581 48 KVEC( 71) = -4 -8 -8 8.134354 24 KVEC( 72) = 0 0 -12 8.134354 6 KVEC( 73) = -1 -5 -11 8.218650 48 KVEC( 74) = -7 -7 -7 8.218650 8 KVEC( 75) = 0 -2 -12 8.246557 24 KVEC( 76) = -4 -6 -10 8.357254 48 KVEC( 77) = -2 -2 -12 8.357254 24 KVEC( 78) = -5 -7 -9 8.439324 48 KVEC( 79) = -3 -5 -11 8.439324 48 KVEC( 80) = 0 -4 -12 8.574362 24 KVEC( 81) = -1 -9 -9 8.654374 24 KVEC( 82) = 0 -8 -10 8.680880 24 KVEC( 83) = -6 -8 -8 8.680880 24 KVEC( 84) = -2 -4 -12 8.680880 48 KVEC( 85) = -2 -8 -10 8.786107 48 KVEC( 86) = -3 -9 -9 8.864207 24 KVEC( 87) = -1 -7 -11 8.864207 48 KVEC( 88) = -5 -5 -11 8.864207 24 KVEC( 89) = -1 -1 -13 8.864207 24 KVEC( 90) = -6 -6 -10 8.890088 24 KVEC( 91) = -4 -4 -12 8.992867 24 KVEC( 92) = -3 -7 -11 9.069187 48 KVEC( 93) = -7 -7 -9 9.069187 24 KVEC( 94) = -1 -3 -13 9.069187 48 KVEC( 95) = -4 -8 -10 9.094484 48 KVEC( 96) = 0 -6 -12 9.094484 24 KVEC( 97) = -2 -6 -12 9.194979 48 KVEC( 98) = -5 -9 -9 9.269635 24 KVEC( 99) = -3 -3 -13 9.269635 24 KVEC( 100) = -8 -8 -8 9.392743 8 KVEC( 101) = -5 -7 -11 9.465840 48 KVEC( 102) = -1 -5 -13 9.465840 48 KVEC( 103) = -4 -6 -12 9.490080 48 KVEC( 104) = 0 0 -14 9.490080 6 KVEC( 105) = 0 -10 -10 9.586428 12 KVEC( 106) = -6 -8 -10 9.586428 48 KVEC( 107) = 0 -2 -14 9.586428 24 KVEC( 108) = -1 -9 -11 9.658059 48 KVEC( 109) = -3 -5 -13 9.658059 48 KVEC( 110) = -2 -10 -10 9.681818 24 KVEC( 111) = -2 -2 -14 9.681818 24 KVEC( 112) = 0 -8 -12 9.776277 24 KVEC( 113) = -3 -9 -11 9.846527 48 KVEC( 114) = -7 -9 -9 9.846527 24 KVEC( 115) = -2 -8 -12 9.869832 48 KVEC( 116) = 0 -4 -14 9.869832 24 KVEC( 117) = -4 -10 -10 9.962509 24 KVEC( 118) = -6 -6 -12 9.962509 24 KVEC( 119) = -2 -4 -14 9.962509 48 KVEC( 120) = -1 -7 -13 10.031454 48 KVEC( 121) = -7 -7 -11 10.031454 24 KVEC( 122) = -5 -5 -13 10.031454 24 KVEC( 123) = -4 -8 -12 10.145322 48 KVEC( 124) = -5 -9 -11 10.213034 48 KVEC( 125) = -3 -7 -13 10.213034 48 KVEC( 126) = -1 -1 -15 10.213034 24 KVEC( 127) = -8 -8 -10 10.235505 24 KVEC( 128) = -4 -4 -14 10.235505 24 KVEC( 129) = 0 -6 -14 10.324899 24 KVEC( 130) = -1 -3 -15 10.391441 48 KVEC( 131) = -6 -10 -10 10.413527 24 KVEC( 132) = -2 -6 -14 10.413527 48 KVEC( 133) = -1 -11 -11 10.566836 24 KVEC( 134) = -5 -7 -13 10.566836 48 KVEC( 135) = -9 -9 -9 10.566836 8 KVEC( 136) = -3 -3 -15 10.566836 24 KVEC( 137) = 0 -10 -12 10.588556 24 KVEC( 138) = -6 -8 -12 10.588556 48 KVEC( 139) = -2 -10 -12 10.674995 48 KVEC( 140) = -4 -6 -14 10.674995 48 KVEC( 141) = -3 -11 -11 10.739367 24 KVEC( 142) = -1 -9 -13 10.739367 48 KVEC( 143) = -7 -9 -11 10.739367 48 KVEC( 144) = -1 -5 -15 10.739367 48 KVEC( 145) = 0 0 -16 10.845806 6 KVEC( 146) = -3 -9 -13 10.909170 48 KVEC( 147) = -3 -5 -15 10.909170 48 KVEC( 148) = -4 -10 -12 10.930210 48 KVEC( 149) = 0 -8 -14 10.930210 24 KVEC( 150) = 0 -2 -16 10.930210 24 KVEC( 151) = -2 -8 -14 11.013968 48 KVEC( 152) = -8 -10 -10 11.013968 24 KVEC( 153) = -2 -2 -16 11.013968 24 KVEC( 154) = -5 -11 -11 11.076370 24 KVEC( 155) = -7 -7 -13 11.076370 24 KVEC( 156) = -6 -6 -14 11.097093 24 KVEC( 157) = -8 -8 -12 11.179600 24 KVEC( 158) = 0 -4 -16 11.179600 24 KVEC( 159) = -5 -9 -13 11.241084 48 KVEC( 160) = -1 -7 -15 11.241084 48 KVEC( 161) = -5 -5 -15 11.241084 24 KVEC( 162) = -4 -8 -14 11.261503 48 KVEC( 163) = -2 -4 -16 11.261503 48 KVEC( 164) = -6 -10 -12 11.342815 48 KVEC( 165) = -3 -7 -15 11.403418 48 KVEC( 166) = -9 -9 -11 11.403418 24 KVEC( 167) = -4 -4 -16 11.503714 24 KVEC( 168) = 12 0 -12 11.503714 12 KVEC( 169) = -7 -11 -11 11.563474 24 KVEC( 170) = -1 -1 -17 11.563474 24 KVEC( 171) = 11 -1 -13 11.563474 48 KVEC( 172) = 0 -6 -16 11.583325 24 KVEC( 173) = 12 -2 -12 11.583325 24 KVEC( 174) = -6 -8 -14 11.662393 48 KVEC( 175) = -2 -6 -16 11.662393 48 KVEC( 176) = 10 0 -14 11.662393 24 KVEC( 177) = -7 -9 -13 11.721344 48 KVEC( 178) = -5 -7 -15 11.721344 48 KVEC( 179) = -1 -3 -17 11.721344 48 KVEC( 180) = 11 -3 -13 11.721344 48 KVEC( 181) = -10 -10 -10 11.740929 8 KVEC( 182) = 10 -2 -14 11.740929 48 KVEC( 183) = 12 -4 -12 11.818943 24 KVEC( 184) = -3 -3 -17 11.877117 24 KVEC( 185) = 9 -1 -15 11.877117 48 KVEC( 186) = -8 -10 -12 11.896445 48 KVEC( 187) = -4 -6 -16 11.896445 48 KVEC( 188) = 10 -4 -14 11.973445 48 SIZE INCLUDING STAR MEMBERS = 5817 40 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 Pu 1 Kappe: a,b,eps: 2.34634 5.13779 0.03012 N 2 Kappe: a,b,eps: 2.73497 1.80422 0.01909 cpu time in interstitial (total): 0.04 cpu time in dstart: 2.57