-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = PuO2 LATTICE = F LATTICE CONSTANTS ARE = 10.2007460 10.2007460 10.2007460 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----------- 0.61595 0.00000 0.00000 0.00000 0.61595 0.00000 0.00000 0.00000 0.61595 ------------BR2_REC----------- -0.61595 0.61595 0.61595 0.61595 -0.61595 0.61595 0.61595 0.61595 -0.61595 ------------BR1_DIR----------- 10.20075 0.00000 0.00000 0.00000 10.20075 0.00000 0.00000 0.00000 10.20075 ------------BR2_DIR----------- 0.00000 5.10037 5.10037 5.10037 0.00000 5.10037 5.10037 5.10037 0.00000 rmt(min)*kmax = 7.00000 11 11 11 9 9 9 11 11 11 gmin = 6.79612 gmax = 12.00000 cutoff distance for superposition: 16.115 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 90.13300 3.86718 94.00019 Calculated number of neighbours, nneig = 191 cpu time: 1.37 ATOM = 2 ATOMNAME =O LMAX = 6 LM = 0 0 4 0 4 4 6 0 6 4 -3 2 Charge decomposition: total MT tail MT+tail 8.00000 7.37760 0.62242 8.00002 Calculated number of neighbours, nneig = 191 cpu time: 1.37 cpu time in make_spheres: 2.74 KXMAX,KYMAX,KZMAX 12 12 12 242 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 242 KVEC( 1) = 0 0 0 0.000000 1 KVEC( 2) = -1 -1 -1 1.066863 8 KVEC( 3) = 0 0 -2 1.231907 6 KVEC( 4) = 0 -2 -2 1.742180 12 KVEC( 5) = -1 -1 -3 2.042887 24 KVEC( 6) = -2 -2 -2 2.133726 8 KVEC( 7) = 0 0 -4 2.463814 6 KVEC( 8) = -1 -3 -3 2.684879 24 KVEC( 9) = 0 -2 -4 2.754628 24 KVEC( 10) = -2 -2 -4 3.017544 24 KVEC( 11) = -3 -3 -3 3.200588 8 KVEC( 12) = -1 -1 -5 3.200588 24 KVEC( 13) = 0 -4 -4 3.484359 12 KVEC( 14) = -1 -3 -5 3.644030 48 KVEC( 15) = -2 -4 -4 3.695721 24 KVEC( 16) = 0 0 -6 3.695721 6 KVEC( 17) = 0 -2 -6 3.895632 24 KVEC( 18) = -3 -3 -5 4.039077 24 KVEC( 19) = -2 -2 -6 4.085773 24 KVEC( 20) = -4 -4 -4 4.267451 8 KVEC( 21) = -1 -5 -5 4.398788 24 KVEC( 22) = -1 -1 -7 4.398788 24 KVEC( 23) = 0 -4 -6 4.441704 24 KVEC( 24) = -2 -4 -6 4.609374 48 KVEC( 25) = -3 -5 -5 4.731229 24 KVEC( 26) = -1 -3 -7 4.731229 48 KVEC( 27) = 0 0 -8 4.927628 6 KVEC( 28) = -3 -3 -7 5.041797 24 KVEC( 29) = -4 -4 -6 5.079283 24 KVEC( 30) = 0 -2 -8 5.079283 24 KVEC( 31) = 0 -6 -6 5.226539 12 KVEC( 32) = -2 -2 -8 5.226539 24 KVEC( 33) = -1 -5 -7 5.334314 48 KVEC( 34) = -5 -5 -5 5.334314 8 KVEC( 35) = -2 -6 -6 5.369758 24 KVEC( 36) = 0 -4 -8 5.509256 24 KVEC( 37) = -3 -5 -7 5.611604 48 KVEC( 38) = -1 -1 -9 5.611604 24 KVEC( 39) = -2 -4 -8 5.645307 48 KVEC( 40) = -4 -6 -6 5.778156 24 KVEC( 41) = -1 -3 -9 5.875822 48 KVEC( 42) = -4 -4 -8 6.035087 24 KVEC( 43) = -1 -7 -7 6.128660 24 KVEC( 44) = -5 -5 -7 6.128660 24 KVEC( 45) = -3 -3 -9 6.128660 24 KVEC( 46) = 0 -6 -8 6.159535 24 KVEC( 47) = 0 0 -10 6.159535 6 KVEC( 48) = -2 -6 -8 6.281518 48 KVEC( 49) = 0 -2 -10 6.281518 24 KVEC( 50) = -3 -7 -7 6.371473 24 KVEC( 51) = -1 -5 -9 6.371473 48 KVEC( 52) = -6 -6 -6 6.401177 8 KVEC( 53) = -2 -2 -10 6.401177 24 KVEC( 54) = -3 -5 -9 6.605366 48 KVEC( 55) = -4 -6 -8 6.634022 48 KVEC( 56) = 0 -4 -10 6.634022 24 KVEC( 57) = -2 -4 -10 6.747433 48 KVEC( 58) = -5 -7 -7 6.831255 24 KVEC( 59) = -1 -1 -11 6.831255 24 KVEC( 60) = 0 -8 -8 6.968718 12 KVEC( 61) = -1 -7 -9 7.049910 48 KVEC( 62) = -5 -5 -9 7.049910 24 KVEC( 63) = -1 -3 -11 7.049910 48 KVEC( 64) = -2 -8 -8 7.076767 24 KVEC( 65) = -4 -4 -10 7.076767 24 KVEC( 66) = 0 -6 -10 7.183191 24 KVEC( 67) = -6 -6 -8 7.183191 24 KVEC( 68) = -3 -7 -9 7.261985 48 KVEC( 69) = -3 -3 -11 7.261985 24 KVEC( 70) = -2 -6 -10 7.288060 48 KVEC( 71) = -4 -8 -8 7.391442 24 KVEC( 72) = 0 0 -12 7.391442 6 KVEC( 73) = -1 -5 -11 7.468039 48 KVEC( 74) = -7 -7 -7 7.468039 8 KVEC( 75) = 0 -2 -12 7.493398 24 KVEC( 76) = -4 -6 -10 7.593985 48 KVEC( 77) = -2 -2 -12 7.593985 24 KVEC( 78) = -5 -7 -9 7.668559 48 KVEC( 79) = -3 -5 -11 7.668559 48 KVEC( 80) = 0 -4 -12 7.791264 24 KVEC( 81) = -1 -9 -9 7.863968 24 KVEC( 82) = 0 -8 -10 7.888054 24 KVEC( 83) = -6 -8 -8 7.888054 24 KVEC( 84) = -2 -4 -12 7.888054 48 KVEC( 85) = -2 -8 -10 7.983670 48 KVEC( 86) = -3 -9 -9 8.054637 24 KVEC( 87) = -1 -7 -11 8.054637 48 KVEC( 88) = -5 -5 -11 8.054637 24 KVEC( 89) = -1 -1 -13 8.054637 24 KVEC( 90) = -6 -6 -10 8.078155 24 KVEC( 91) = -4 -4 -12 8.171547 24 KVEC( 92) = -3 -7 -11 8.240896 48 KVEC( 93) = -7 -7 -9 8.240896 24 KVEC( 94) = -1 -3 -13 8.240896 48 KVEC( 95) = -4 -8 -10 8.263884 48 KVEC( 96) = 0 -6 -12 8.263884 24 KVEC( 97) = -2 -6 -12 8.355200 48 KVEC( 98) = -5 -9 -9 8.423038 24 KVEC( 99) = -3 -3 -13 8.423038 24 KVEC( 100) = -8 -8 -8 8.534902 8 KVEC( 101) = -5 -7 -11 8.601323 48 KVEC( 102) = -1 -5 -13 8.601323 48 KVEC( 103) = -4 -6 -12 8.623349 48 KVEC( 104) = 0 0 -14 8.623349 6 KVEC( 105) = 0 -10 -10 8.710898 12 KVEC( 106) = -6 -8 -10 8.710898 48 KVEC( 107) = 0 -2 -14 8.710898 24 KVEC( 108) = -1 -9 -11 8.775987 48 KVEC( 109) = -3 -5 -13 8.775987 48 KVEC( 110) = -2 -10 -10 8.797576 24 KVEC( 111) = -2 -2 -14 8.797576 24 KVEC( 112) = 0 -8 -12 8.883408 24 KVEC( 113) = -3 -9 -11 8.947242 48 KVEC( 114) = -7 -9 -9 8.947242 24 KVEC( 115) = -2 -8 -12 8.968418 48 KVEC( 116) = 0 -4 -14 8.968418 24 KVEC( 117) = -4 -10 -10 9.052631 24 KVEC( 118) = -6 -6 -12 9.052631 24 KVEC( 119) = -2 -4 -14 9.052631 48 KVEC( 120) = -1 -7 -13 9.115280 48 KVEC( 121) = -7 -7 -11 9.115280 24 KVEC( 122) = -5 -5 -13 9.115280 24 KVEC( 123) = -4 -8 -12 9.218748 48 KVEC( 124) = -5 -9 -11 9.280275 48 KVEC( 125) = -3 -7 -13 9.280275 48 KVEC( 126) = -1 -1 -15 9.280275 24 KVEC( 127) = -8 -8 -10 9.300694 24 KVEC( 128) = -4 -4 -14 9.300694 24 KVEC( 129) = 0 -6 -14 9.381924 24 KVEC( 130) = -1 -3 -15 9.442389 48 KVEC( 131) = -6 -10 -10 9.462457 24 KVEC( 132) = -2 -6 -14 9.462457 48 KVEC( 133) = -1 -11 -11 9.601765 24 KVEC( 134) = -5 -7 -13 9.601765 48 KVEC( 135) = -9 -9 -9 9.601765 8 KVEC( 136) = -3 -3 -15 9.601765 24 KVEC( 137) = 0 -10 -12 9.621501 24 KVEC( 138) = -6 -8 -12 9.621501 48 KVEC( 139) = -2 -10 -12 9.700046 48 KVEC( 140) = -4 -6 -14 9.700046 48 KVEC( 141) = -3 -11 -11 9.758539 24 KVEC( 142) = -1 -9 -13 9.758539 48 KVEC( 143) = -7 -9 -11 9.758539 48 KVEC( 144) = -1 -5 -15 9.758539 48 KVEC( 145) = 0 0 -16 9.855256 6 KVEC( 146) = -3 -9 -13 9.912834 48 KVEC( 147) = -3 -5 -15 9.912834 48 KVEC( 148) = -4 -10 -12 9.931952 48 KVEC( 149) = 0 -8 -14 9.931952 24 KVEC( 150) = 0 -2 -16 9.931952 24 KVEC( 151) = -2 -8 -14 10.008060 48 KVEC( 152) = -8 -10 -10 10.008060 24 KVEC( 153) = -2 -2 -16 10.008060 24 KVEC( 154) = -5 -11 -11 10.064763 24 KVEC( 155) = -7 -7 -13 10.064763 24 KVEC( 156) = -6 -6 -14 10.083594 24 KVEC( 157) = -8 -8 -12 10.158566 24 KVEC( 158) = 0 -4 -16 10.158566 24 KVEC( 159) = -5 -9 -13 10.214433 48 KVEC( 160) = -1 -7 -15 10.214433 48 KVEC( 161) = -5 -5 -15 10.214433 24 KVEC( 162) = -4 -8 -14 10.232988 48 KVEC( 163) = -2 -4 -16 10.232988 48 KVEC( 164) = -6 -10 -12 10.306874 48 KVEC( 165) = -3 -7 -15 10.361942 48 KVEC( 166) = -9 -9 -11 10.361942 24 KVEC( 167) = 0 -12 -12 10.453078 12 KVEC( 168) = -4 -4 -16 10.453078 24 KVEC( 169) = -1 -11 -13 10.507380 48 KVEC( 170) = -7 -11 -11 10.507380 24 KVEC( 171) = -1 -1 -17 10.507380 24 KVEC( 172) = -2 -12 -12 10.525418 24 KVEC( 173) = 0 -6 -16 10.525418 24 KVEC( 174) = 0 -10 -14 10.597265 24 KVEC( 175) = -6 -8 -14 10.597265 48 KVEC( 176) = -2 -6 -16 10.597265 48 KVEC( 177) = -3 -11 -13 10.650832 48 KVEC( 178) = -7 -9 -13 10.650832 48 KVEC( 179) = -5 -7 -15 10.650832 48 KVEC( 180) = -1 -3 -17 10.650832 48 KVEC( 181) = -2 -10 -14 10.668628 48 KVEC( 182) = -10 -10 -10 10.668628 8 KVEC( 183) = -4 -12 -12 10.739516 24 KVEC( 184) = -1 -9 -15 10.792377 48 KVEC( 185) = -3 -3 -17 10.792377 24 KVEC( 186) = -8 -10 -12 10.809940 48 KVEC( 187) = -4 -6 -16 10.809940 48 KVEC( 188) = -4 -10 -14 10.879908 48 KVEC( 189) = -5 -11 -13 10.932090 48 KVEC( 190) = -3 -9 -15 10.932090 48 KVEC( 191) = -1 -5 -17 10.932090 48 KVEC( 192) = 0 -8 -16 11.018511 24 KVEC( 193) = -7 -7 -15 11.070040 24 KVEC( 194) = -9 -11 -11 11.070040 24 KVEC( 195) = -3 -5 -17 11.070040 48 KVEC( 196) = -6 -12 -12 11.087163 24 KVEC( 197) = -2 -8 -16 11.087163 48 KVEC( 198) = -8 -8 -14 11.087163 24 KVEC( 199) = 0 0 -18 11.087163 6 KVEC( 200) = -6 -6 -16 11.155393 24 KVEC( 201) = 0 -2 -18 11.155393 24 KVEC( 202) = -5 -9 -15 11.206292 48 KVEC( 203) = -9 -9 -13 11.206292 24 KVEC( 204) = -6 -10 -14 11.223207 48 KVEC( 205) = -2 -2 -18 11.223207 24 KVEC( 206) = -4 -8 -16 11.290614 48 KVEC( 207) = -7 -11 -13 11.340907 48 KVEC( 208) = -1 -7 -17 11.340907 48 KVEC( 209) = -5 -5 -17 11.340907 24 KVEC( 210) = 13 -1 -13 11.340907 24 KVEC( 211) = 0 -4 -18 11.357622 24 KVEC( 212) = 12 0 -14 11.357622 24 KVEC( 213) = -10 -10 -12 11.424236 24 KVEC( 214) = -2 -4 -18 11.424236 48 KVEC( 215) = 12 -2 -14 11.424236 48 KVEC( 216) = -3 -7 -17 11.473943 48 KVEC( 217) = 11 -1 -15 11.473943 48 KVEC( 218) = 13 -3 -13 11.473943 24 KVEC( 219) = -8 -12 -12 11.556312 24 KVEC( 220) = -7 -9 -15 11.605453 48 KVEC( 221) = 11 -3 -15 11.605453 48 KVEC( 222) = -6 -8 -16 11.621788 48 KVEC( 223) = -4 -4 -18 11.621788 24 KVEC( 224) = 12 -4 -14 11.621788 48 KVEC( 225) = 10 0 -16 11.621788 24 KVEC( 226) = -8 -10 -14 11.686896 48 KVEC( 227) = 0 -6 -18 11.686896 24 KVEC( 228) = 10 -2 -16 11.686896 48 KVEC( 229) = -5 -7 -17 11.735491 48 KVEC( 230) = -11 -11 -11 11.735491 8 KVEC( 231) = -1 -1 -19 11.735491 24 KVEC( 232) = 13 -5 -13 11.735491 24 KVEC( 233) = -2 -6 -18 11.751644 48 KVEC( 234) = -9 -11 -13 11.864102 48 KVEC( 235) = -1 -3 -19 11.864102 48 KVEC( 236) = 11 -5 -15 11.864102 48 KVEC( 237) = 9 -1 -17 11.864102 48 KVEC( 238) = 10 -4 -16 11.880081 48 KVEC( 239) = -4 -6 -18 11.943782 48 KVEC( 240) = 12 -6 -14 11.943782 48 KVEC( 241) = -3 -3 -19 11.991335 24 KVEC( 242) = 9 -3 -17 11.991335 48 SIZE INCLUDING STAR MEMBERS = 7799 57 FOURIER COEFFICIENTS CALCULATED UP TO GMIN 242 FOURIER COEFFICIENTS CALCULATED UP TO GMAX LARGEST COMPONENTS: 19 19 19 MINIMUM FFT-mesh in LAPW0 40 40 40 Pu 1 Kappe: a,b,eps: 2.49866 5.96330 0.02479 O 2 Kappe: a,b,eps: 3.05367 1.83975 0.01196 cpu time in interstitial (total): 0.07 cpu time in dstart: 2.81