-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 505 NOT EQUIV ATOM Fe1 LOCAL ROTATION MATRIX 0.70711 0.40825 0.57735 -0.70711 0.40825 0.57735 0.00000 -0.81650 0.57735 EQUIV ATOM 1 POSITION: 0.136 0.136 0.136 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 EQUIV ATOM 2 POSITION: 0.364 0.864 0.636 0.00000 0.00000 -1.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 EQUIV ATOM 3 POSITION: 0.636 0.364 0.864 0.00000 0.00000 1.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 EQUIV ATOM 4 POSITION: 0.864 0.636 0.364 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 -1.00000 0.00000 0.00000 NOT EQUIV ATOM Si2 LOCAL ROTATION MATRIX 0.70711 0.40825 0.57735 -0.70711 0.40825 0.57735 0.00000 -0.81650 0.57735 EQUIV ATOM 1 POSITION: 0.844 0.844 0.844 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 EQUIV ATOM 2 POSITION: 0.656 0.156 0.344 0.00000 0.00000 -1.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 EQUIV ATOM 3 POSITION: 0.344 0.656 0.156 0.00000 0.00000 1.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 EQUIV ATOM 4 POSITION: 0.156 0.344 0.656 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 -1.00000 0.00000 0.00000 NON-SPINPOLARIZED CALCULATION allocation of V,clm,clmsp,exc,vxc: 1 MB allocation of X(nkk) arrays: 0 MB :FFT global FFT-parameters: 72 72 72 Factor: 2.00 :FFT local FFT-parameters: 72 72 72 :FFT allocation of cfft,cfft1,ust,fft: 35 MB 1 ------------------------------ M U L T I P O L M O M E N T S ------------------------------ ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 SPHERE MM = 0.284908086 0.000000000 L= 1 M= 0 SPHERE MM = 0.063041007 0.000000000 L= 2 M= 0 SPHERE MM = -0.054625552 0.000000000 L= 3 M= 0 SPHERE MM = 0.020954234 0.000000000 L= 3 M= 3 SPHERE MM = 0.185586343 0.144151721 L= 4 M= 0 SPHERE MM = -0.324880293 0.000000000 L= 4 M= 3 SPHERE MM = -0.055093366 -0.234119425 L= 5 M= 0 SPHERE MM = 0.555056447 0.000000000 L= 5 M= 3 SPHERE MM = -0.009339898 -0.145177428 L= 6 M= 0 SPHERE MM = -0.175435578 0.000000000 L= 6 M= 3 SPHERE MM = 0.253429354 0.029452294 L= 6 M= 6 SPHERE MM = -0.044390440 -0.145259599 L= 3 M=-3 SPHERE MM = -0.185586343 0.144151721 L= 4 M=-3 SPHERE MM = 0.055093366 -0.234119425 L= 5 M=-3 SPHERE MM = 0.009339898 -0.145177428 L= 6 M=-3 SPHERE MM = -0.253429354 0.029452294 L= 6 M=-6 SPHERE MM = -0.044390440 0.145259599 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.364 0.864 0.636 L= 0 M= 0 SPHERE MM = 0.610217074 0.000000000 L= 1 M= 0 SPHERE MM = 0.014898611 0.000000000 L= 2 M= 0 SPHERE MM = -0.101835134 0.000000000 L= 3 M= 0 SPHERE MM = -0.063486824 0.000000000 L= 3 M= 3 SPHERE MM = -0.083964998 -0.039052599 L= 4 M= 0 SPHERE MM = 0.031344662 0.000000000 L= 4 M= 3 SPHERE MM = 0.011245365 -0.011147497 L= 5 M= 0 SPHERE MM = -0.068027227 0.000000000 L= 5 M= 3 SPHERE MM = -0.020606854 0.021620993 L= 6 M= 0 SPHERE MM = -0.037480585 0.000000000 L= 6 M= 3 SPHERE MM = 0.047198903 -0.004322805 L= 6 M= 6 SPHERE MM = -0.006333469 -0.003450728 L= 3 M=-3 SPHERE MM = 0.083964998 -0.039052599 L= 4 M=-3 SPHERE MM = -0.011245365 -0.011147497 L= 5 M=-3 SPHERE MM = 0.020606854 0.021620993 L= 6 M=-3 SPHERE MM = -0.047198903 -0.004322805 L= 6 M=-6 SPHERE MM = -0.006333469 0.003450728 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.764192492 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.063784133 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.068073679 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.020283762 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.179755023 -0.141292303 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.206422831 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.061569897 0.168240591 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.532086320 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.006261844 0.138976529 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.170736556 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.245540503 -0.028069716 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.041571780 0.141266349 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.179755023 -0.141292303 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.061569897 0.168240591 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.006261844 0.138976529 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.245540503 -0.028069716 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.041571780 -0.141266349 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.585237145 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.016131992 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.104046203 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.062623344 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.084284460 0.038895212 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.031872170 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.010737023 0.011268205 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.066396647 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.019889288 -0.021480501 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.037390814 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.047119929 0.004215142 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.006371298 0.003461545 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.084284460 0.038895212 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.010737023 0.011268205 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.019889288 -0.021480501 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.047119929 0.004215142 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.006371298 -0.003461545 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.049100578 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.000743126 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.013448127 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.000670472 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.005831320 0.002859418 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.118457462 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.006476531 -0.065878834 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.022970126 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.003078054 -0.006200899 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.004699021 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.007888851 0.001382578 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.002818660 -0.003993251 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.005831320 0.002859418 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.006476531 -0.065878834 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.003078054 -0.006200899 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.007888851 0.001382578 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.002818660 0.003993251 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.195454219 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.001233381 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.002211069 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.000863480 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.000319462 -0.000157387 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000527508 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.000508342 0.000120708 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.001630581 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.000717566 0.000140492 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000089770 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.000078974 -0.000107663 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = 0.000037829 0.000010817 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.000319462 -0.000157387 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.000508342 0.000120708 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.000717566 0.000140492 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.000078974 -0.000107663 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = 0.000037829 -0.000010817 1 ---------------------------------------- C O N V E R G E N C E PARAMETERS ---------------------------------------- CONVERGENCE PARAMETER FOR PSEUDOCHARGE: NCON= 9 MAXIMAL VALUE OF RMT(JATOM)*ABSK(NKK) : RK =27.07096 amass, r0: 55.7999992370605 8.665567264601546E-005 nuc: 1 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64195E+00 :EFG001: EFG = 2.79521 *10**21 V / m**2 V20 TOT/SRF= 2.42073 0.10863 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.39761 0.00000 0.00000 -1.39761 0.00000 0.00000 0.00000 -1.39761 0.00000 0.00000 -1.39761 0.00000 0.00000 0.00000 2.79521 0.00000 0.00000 2.79521 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 amass, r0: 28.1000003814697 6.894260808591943E-005 nuc: 1 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38481E+00 :EFG002: EFG = -3.08088 *10**21 V / m**2 V20 TOT/SRF= -2.66812 0.05502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54044 0.00000 0.00000 1.54044 0.00000 0.00000 0.00000 1.54044 0.00000 0.00000 1.54044 0.00000 0.00000 0.00000 -3.08088 0.00000 0.00000 -3.08088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.86566 -0.86372 -0.00194 4 -0.87967 -0.87826 -0.00141 6 -0.89187 -0.89153 -0.00034 8 -0.89985 -0.90056 0.00071 10 -0.90206 -0.90322 0.00115 12 -0.89820 -0.89898 0.00078 14 -0.88934 -0.88932 -0.00002 16 -0.87792 -0.87730 -0.00061 18 -0.86711 -0.86638 -0.00073 20 -0.85923 -0.85871 -0.00052 22 -0.85434 -0.85416 -0.00018 24 -0.85066 -0.85085 0.00019 26 -0.84645 -0.84701 0.00055 28 -0.84158 -0.84239 0.00082 30 -0.83752 -0.83833 0.00081 32 -0.83628 -0.83666 0.00038 34 -0.83931 -0.83887 -0.00044 36 -0.84707 -0.84571 -0.00136 38 -0.81922 -0.81687 -0.00234 40 -0.84742 -0.84492 -0.00250 42 -0.87771 -0.87644 -0.00127 44 -0.90202 -0.90321 0.00118 46 -0.91433 -0.91804 0.00371 48 -0.91245 -0.91676 0.00431 50 -0.89762 -0.90020 0.00258 52 -0.87442 -0.87503 0.00062 54 -0.85292 -0.85320 0.00028 56 -0.84646 -0.84663 0.00018 58 -0.85811 -0.85741 -0.00070 60 -0.87399 -0.87259 -0.00140 62 -0.87554 -0.87425 -0.00129 64 -0.85806 -0.85740 -0.00066 66 -0.83216 -0.83310 0.00094 68 -0.81102 -0.81304 0.00201 70 -0.79896 -0.80042 0.00145 72 -0.79699 -0.79693 -0.00006 74 -0.80842 -0.80667 -0.00175 76 -0.78343 -0.78448 0.00105 78 -0.81745 -0.81853 0.00108 80 -0.85151 -0.85036 -0.00115 82 -0.87286 -0.87080 -0.00206 84 -0.87526 -0.87274 -0.00252 86 -0.86294 -0.85975 -0.00319 88 -0.84305 -0.84062 -0.00243 90 -0.82426 -0.82414 -0.00012 92 -0.82271 -0.82407 0.00137 94 -0.85474 -0.85359 -0.00115 96 -0.90492 -0.90324 -0.00168 98 -0.93056 -0.93256 0.00200 100 -0.91109 -0.91026 -0.00083 102 -0.86088 -0.85922 -0.00166 104 -0.82032 -0.82169 0.00138 106 -0.79760 -0.79833 0.00073 108 -0.77282 -0.77240 -0.00042 110 -0.75677 -0.75721 0.00045 112 -0.75030 -0.74925 -0.00105 114 -0.77630 -0.77850 0.00220 116 -0.80346 -0.80543 0.00197 118 -0.82803 -0.82741 -0.00062 120 -0.82380 -0.82491 0.00111 122 -0.79666 -0.79824 0.00158 124 -0.77814 -0.77734 -0.00080 126 -0.77934 -0.77758 -0.00176 128 -0.79316 -0.79420 0.00104 130 -0.82511 -0.82626 0.00115 132 -0.88223 -0.88039 -0.00184 134 -0.93475 -0.93767 0.00292 136 -0.93845 -0.94218 0.00373 138 -0.88846 -0.88632 -0.00215 140 -0.84334 -0.84366 0.00032 142 -0.83703 -0.83743 0.00040 144 -0.81021 -0.80742 -0.00279 146 -0.75277 -0.75386 0.00109 148 -0.73828 -0.73910 0.00083 150 -0.78628 -0.78200 -0.00428 152 -0.79615 -0.79720 0.00106 154 -0.82194 -0.82023 -0.00171 156 -0.83554 -0.83521 -0.00033 158 -0.80038 -0.80148 0.00110 160 -0.74816 -0.75174 0.00357 162 -0.73843 -0.74058 0.00215 164 -0.77188 -0.77191 0.00002 166 -0.81258 -0.81371 0.00112 168 -0.84298 -0.84389 0.00091 170 -0.87767 -0.87610 -0.00157 172 -0.90394 -0.90224 -0.00171 174 -0.88342 -0.88185 -0.00158 176 -0.85353 -0.85342 -0.00011 178 -0.87685 -0.87685 0.00000 180 -0.88089 -0.88134 0.00045 182 -0.81273 -0.80930 -0.00342 184 -0.74960 -0.75455 0.00495 186 -0.81774 -0.81507 -0.00267 188 -0.81702 -0.81870 0.00167 190 -0.81545 -0.81553 0.00008 192 -0.84465 -0.84402 -0.00063 194 -0.84337 -0.84493 0.00156 196 -0.79732 -0.79235 -0.00497 198 -0.75349 -0.75084 -0.00265 200 -0.76766 -0.76833 0.00068 202 -0.82929 -0.82674 -0.00255 204 -0.86652 -0.86519 -0.00134 206 -0.85842 -0.85794 -0.00048 208 -0.84529 -0.84535 0.00006 210 -0.84020 -0.84004 -0.00016 212 -0.83479 -0.83613 0.00134 214 -0.87512 -0.87403 -0.00109 216 -0.91608 -0.92056 0.00447 218 -0.88128 -0.87930 -0.00199 220 -0.80106 -0.80396 0.00290 222 -0.80283 -0.80135 -0.00147 224 -0.84459 -0.84710 0.00251 226 -0.81349 -0.81505 0.00156 228 -0.81331 -0.81134 -0.00198 230 -0.83542 -0.83604 0.00062 232 -0.82368 -0.82516 0.00148 234 -0.78874 -0.78693 -0.00181 236 -0.77740 -0.78019 0.00280 238 -0.83104 -0.83035 -0.00069 240 -0.89626 -0.89658 0.00032 242 -0.90533 -0.90755 0.00222 244 -0.86046 -0.86076 0.00031 246 -0.81447 -0.81568 0.00121 248 -0.79970 -0.80154 0.00184 250 -0.83010 -0.82908 -0.00102 252 -0.88524 -0.88425 -0.00099 254 -0.89185 -0.89143 -0.00042 256 -0.84230 -0.84131 -0.00099 258 -0.82675 -0.82712 0.00037 260 -0.84506 -0.84452 -0.00054 262 -0.82329 -0.82109 -0.00220 264 -0.79028 -0.79053 0.00026 266 -0.79699 -0.79710 0.00012 268 -0.81217 -0.81418 0.00201 270 -0.80687 -0.80821 0.00134 272 -0.79597 -0.79742 0.00145 274 -0.81661 -0.81805 0.00144 276 -0.87441 -0.87288 -0.00153 278 -0.90969 -0.91240 0.00270 280 -0.88891 -0.89000 0.00109 282 -0.82980 -0.82763 -0.00217 284 -0.78117 -0.78020 -0.00098 286 -0.77636 -0.77631 -0.00005 288 -0.81171 -0.80978 -0.00193 290 -0.83883 -0.83808 -0.00075 292 -0.83024 -0.83031 0.00007 294 -0.82386 -0.82266 -0.00120 296 -0.84131 -0.84031 -0.00100 298 -0.81748 -0.81664 -0.00084 300 -0.80157 -0.80191 0.00034 302 -0.79947 -0.79878 -0.00069 304 -0.81535 -0.81324 -0.00211 306 -0.82652 -0.82475 -0.00177 308 -0.82462 -0.82283 -0.00180 310 -0.82191 -0.82069 -0.00122 312 -0.83450 -0.83382 -0.00068 314 -0.85563 -0.85351 -0.00212 316 -0.85435 -0.85076 -0.00359 318 -0.81839 -0.81447 -0.00392 320 -0.76955 -0.76883 -0.00072 322 -0.74380 -0.74528 0.00148 324 -0.75242 -0.75328 0.00086 326 -0.77429 -0.77622 0.00193 328 -0.78809 -0.79152 0.00343 330 -0.79758 -0.79923 0.00165 332 -0.81252 -0.81177 -0.00075 334 -0.81170 -0.81402 0.00232 336 -0.81785 -0.82044 0.00259 338 -0.82588 -0.82725 0.00137 340 -0.83743 -0.83761 0.00019 342 -0.84669 -0.84707 0.00037 344 -0.84801 -0.84841 0.00040 346 -0.84102 -0.84068 -0.00034 348 -0.82938 -0.82936 -0.00002 350 -0.81652 -0.81838 0.00187 352 -0.80150 -0.80482 0.00333 354 -0.77998 -0.78436 0.00438 356 -0.75507 -0.76039 0.00533 358 -0.73961 -0.74340 0.00380 360 -0.74138 -0.74121 -0.00017 362 -0.75466 -0.75216 -0.00249 364 -0.77014 -0.76823 -0.00190 366 -0.78401 -0.78352 -0.00049 368 -0.79676 -0.79741 0.00065 370 -0.80764 -0.80944 0.00179 372 -0.82565 -0.82627 0.00063 374 -0.83295 -0.83445 0.00150 376 -0.83904 -0.84100 0.00196 378 -0.84288 -0.84490 0.00201 380 -0.84333 -0.84494 0.00161 382 -0.83969 -0.84047 0.00078 384 -0.83204 -0.83192 -0.00012 386 -0.82118 -0.82057 -0.00061 388 -0.80850 -0.80791 -0.00059 390 -0.79587 -0.79536 -0.00051 392 -0.78545 -0.78448 -0.00097 394 -0.77925 -0.77699 -0.00227 396 -0.77825 -0.77424 -0.00401 398 -0.78187 -0.77652 -0.00536 400 -0.78854 -0.78290 -0.00564 402 -0.79664 -0.79183 -0.00480 404 -0.80515 -0.80189 -0.00326 406 -0.81360 -0.81208 -0.00152 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.18872E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.260 and MAX DIFF: 0.18872E-02 0.56474E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.87225 -0.87197 -0.00028 4 -0.86185 -0.86127 -0.00057 6 -0.85381 -0.85305 -0.00076 8 -0.84954 -0.84868 -0.00086 10 -0.84960 -0.84876 -0.00084 12 -0.85351 -0.85283 -0.00068 14 -0.86003 -0.85963 -0.00041 16 -0.86786 -0.86770 -0.00016 18 -0.87603 -0.87602 -0.00002 20 -0.88408 -0.88410 0.00002 22 -0.89183 -0.89183 0.00000 24 -0.89898 -0.89902 0.00004 26 -0.90486 -0.90503 0.00017 28 -0.90843 -0.90881 0.00038 30 -0.90874 -0.90931 0.00058 32 -0.90531 -0.90595 0.00064 34 -0.89838 -0.89890 0.00052 36 -0.88882 -0.88906 0.00025 38 -0.86652 -0.86646 -0.00005 40 -0.84531 -0.84516 -0.00016 42 -0.82377 -0.82391 0.00013 44 -0.80805 -0.80850 0.00045 46 -0.80508 -0.80508 0.00000 48 -0.81537 -0.81481 -0.00056 50 -0.83310 -0.83281 -0.00029 52 -0.85194 -0.85226 0.00031 54 -0.86778 -0.86834 0.00056 56 -0.87873 -0.87922 0.00049 58 -0.88606 -0.88636 0.00030 60 -0.89346 -0.89346 0.00000 62 -0.90299 -0.90268 -0.00031 64 -0.91266 -0.91230 -0.00036 66 -0.91844 -0.91837 -0.00007 68 -0.91723 -0.91755 0.00032 70 -0.90843 -0.90890 0.00046 72 -0.89398 -0.89429 0.00031 74 -0.87627 -0.87634 0.00006 76 -0.85687 -0.85691 0.00004 78 -0.83196 -0.83182 -0.00015 80 -0.80215 -0.80259 0.00044 82 -0.78404 -0.78509 0.00105 84 -0.79054 -0.79082 0.00028 86 -0.81570 -0.81559 -0.00011 88 -0.84597 -0.84616 0.00019 90 -0.87353 -0.87362 0.00009 92 -0.89201 -0.89178 -0.00023 94 -0.89544 -0.89519 -0.00025 96 -0.88933 -0.88950 0.00017 98 -0.88780 -0.88796 0.00016 100 -0.89374 -0.89363 -0.00011 102 -0.90019 -0.89975 -0.00044 104 -0.90168 -0.90120 -0.00047 106 -0.89649 -0.89618 -0.00031 108 -0.88676 -0.88648 -0.00027 110 -0.87679 -0.87665 -0.00014 112 -0.87174 -0.87174 0.00000 114 -0.86107 -0.86098 -0.00009 116 -0.83396 -0.83347 -0.00049 118 -0.80613 -0.80541 -0.00072 120 -0.79726 -0.79691 -0.00034 122 -0.81500 -0.81486 -0.00015 124 -0.84400 -0.84422 0.00022 126 -0.87330 -0.87315 -0.00015 128 -0.90208 -0.90187 -0.00021 130 -0.91654 -0.91629 -0.00024 132 -0.90475 -0.90428 -0.00047 134 -0.88746 -0.88760 0.00014 136 -0.88630 -0.88649 0.00019 138 -0.88847 -0.88872 0.00025 140 -0.88147 -0.88187 0.00040 142 -0.86998 -0.87030 0.00031 144 -0.86110 -0.86119 0.00009 146 -0.86166 -0.86174 0.00008 148 -0.87000 -0.86999 -0.00001 150 -0.87298 -0.87298 0.00000 152 -0.86393 -0.86437 0.00044 154 -0.84633 -0.84672 0.00039 156 -0.83132 -0.83111 -0.00022 158 -0.83377 -0.83374 -0.00003 160 -0.85333 -0.85323 -0.00010 162 -0.86884 -0.86883 -0.00001 164 -0.88558 -0.88547 -0.00010 166 -0.90850 -0.90924 0.00074 168 -0.91160 -0.91178 0.00018 170 -0.89297 -0.89299 0.00002 172 -0.89127 -0.89131 0.00004 174 -0.90312 -0.90275 -0.00037 176 -0.89203 -0.89205 0.00002 178 -0.85952 -0.85970 0.00018 180 -0.83127 -0.83117 -0.00010 182 -0.82644 -0.82656 0.00012 184 -0.84805 -0.84796 -0.00010 186 -0.86155 -0.86199 0.00045 188 -0.87782 -0.87753 -0.00029 190 -0.88248 -0.88259 0.00011 192 -0.87503 -0.87528 0.00025 194 -0.86153 -0.86204 0.00051 196 -0.86516 -0.86538 0.00022 198 -0.87250 -0.87245 -0.00004 200 -0.86558 -0.86565 0.00007 202 -0.86838 -0.86832 -0.00006 204 -0.88208 -0.88193 -0.00016 206 -0.88131 -0.88142 0.00011 208 -0.88499 -0.88527 0.00027 210 -0.91055 -0.90997 -0.00057 212 -0.91524 -0.91568 0.00044 214 -0.87704 -0.87670 -0.00035 216 -0.82289 -0.82218 -0.00071 218 -0.79336 -0.79351 0.00015 220 -0.80940 -0.80912 -0.00028 222 -0.84672 -0.84697 0.00025 224 -0.88081 -0.88075 -0.00005 226 -0.90904 -0.90826 -0.00078 228 -0.91805 -0.91797 -0.00008 230 -0.89927 -0.89880 -0.00046 232 -0.87717 -0.87693 -0.00024 234 -0.87164 -0.87170 0.00006 236 -0.85780 -0.85766 -0.00014 238 -0.83300 -0.83303 0.00003 240 -0.82908 -0.82874 -0.00034 242 -0.84330 -0.84261 -0.00069 244 -0.86067 -0.86117 0.00050 246 -0.89070 -0.89046 -0.00024 248 -0.91195 -0.91217 0.00022 250 -0.89235 -0.89279 0.00044 252 -0.84024 -0.83977 -0.00047 254 -0.79281 -0.79401 0.00120 256 -0.78869 -0.78873 0.00004 258 -0.82264 -0.82227 -0.00036 260 -0.87478 -0.87502 0.00024 262 -0.91444 -0.91428 -0.00016 264 -0.93951 -0.94039 0.00089 266 -0.93305 -0.93340 0.00035 268 -0.90131 -0.90056 -0.00075 270 -0.87266 -0.87296 0.00030 272 -0.85164 -0.85186 0.00022 274 -0.82119 -0.82062 -0.00057 276 -0.79385 -0.79495 0.00111 278 -0.79796 -0.79815 0.00019 280 -0.82426 -0.82399 -0.00027 282 -0.85680 -0.85697 0.00018 284 -0.88396 -0.88368 -0.00028 286 -0.88639 -0.88635 -0.00004 288 -0.86072 -0.86067 -0.00005 290 -0.82601 -0.82613 0.00011 292 -0.80916 -0.80881 -0.00036 294 -0.82190 -0.82132 -0.00058 296 -0.85482 -0.85512 0.00030 298 -0.89755 -0.89733 -0.00022 300 -0.92478 -0.92466 -0.00011 302 -0.93300 -0.93342 0.00042 304 -0.91602 -0.91591 -0.00011 306 -0.88515 -0.88532 0.00017 308 -0.85490 -0.85549 0.00058 310 -0.82561 -0.82514 -0.00047 312 -0.79705 -0.79660 -0.00044 314 -0.78489 -0.78535 0.00046 316 -0.79900 -0.79902 0.00002 318 -0.82730 -0.82743 0.00013 320 -0.85484 -0.85502 0.00017 322 -0.87062 -0.87055 -0.00007 324 -0.87024 -0.87027 0.00003 326 -0.85927 -0.85929 0.00002 328 -0.84824 -0.84792 -0.00031 330 -0.84588 -0.84586 -0.00001 332 -0.85710 -0.85780 0.00070 334 -0.88087 -0.88060 -0.00027 336 -0.89368 -0.89290 -0.00078 338 -0.90194 -0.90120 -0.00074 340 -0.89899 -0.89863 -0.00036 342 -0.88455 -0.88460 0.00004 344 -0.86366 -0.86396 0.00030 346 -0.84148 -0.84152 0.00003 348 -0.82170 -0.82124 -0.00046 350 -0.80946 -0.80896 -0.00050 352 -0.81015 -0.80981 -0.00034 354 -0.82313 -0.82291 -0.00022 356 -0.84163 -0.84156 -0.00007 358 -0.85834 -0.85831 -0.00003 360 -0.86889 -0.86883 -0.00005 362 -0.87258 -0.87255 -0.00003 364 -0.87147 -0.87146 -0.00001 366 -0.86894 -0.86904 0.00010 368 -0.86909 -0.86934 0.00025 370 -0.87534 -0.87536 0.00002 372 -0.87391 -0.87389 -0.00003 374 -0.87434 -0.87436 0.00002 376 -0.87287 -0.87304 0.00017 378 -0.86879 -0.86915 0.00036 380 -0.86238 -0.86288 0.00050 382 -0.85480 -0.85534 0.00054 384 -0.84771 -0.84817 0.00046 386 -0.84278 -0.84311 0.00033 388 -0.84129 -0.84150 0.00021 390 -0.84357 -0.84370 0.00013 392 -0.84882 -0.84890 0.00009 394 -0.85543 -0.85550 0.00007 396 -0.86175 -0.86182 0.00007 398 -0.86660 -0.86667 0.00007 400 -0.86958 -0.86965 0.00008 402 -0.87099 -0.87107 0.00008 404 -0.87163 -0.87169 0.00006 406 -0.87231 -0.87234 0.00003 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.36065E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.000 and MAX DIFF: 0.36065E-03 0.11969E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.84019E+00 0.00000E+00 -0.84019E+00 0.00000E+00 0 0 1 -0.31084E-17 0.70466E-17 -0.31084E-17 0.70466E-17 0 0 2 0.70761E-02 -0.55587E-17 0.70761E-02 -0.55587E-17 0 0 3 -0.55649E-17 0.11531E-17 -0.55649E-17 0.11531E-17 0 0 4 -0.53971E-02 -0.10661E-17 -0.53971E-02 -0.10661E-17 0 0 5 0.10136E-16 0.53643E-17 0.10136E-16 0.53643E-17 0 0 6 0.42987E-03 -0.28636E-16 0.42987E-03 -0.28636E-16 0 0 7 -0.11133E-17 -0.96488E-17 -0.11133E-17 -0.96488E-17 0 0 8 0.28610E-03 0.11292E-16 0.28610E-03 0.11292E-16 0 0 9 -0.24367E-17 0.58827E-17 -0.24367E-17 0.58827E-17 0 0 10 0.10690E-03 -0.17276E-17 0.10690E-03 -0.17276E-17 0 0 11 0.76156E-17 0.41195E-17 0.76156E-17 0.41195E-17 0 0 12 0.12744E-03 0.41786E-17 0.12744E-03 0.41786E-17 0 0 13 -0.14677E-17 -0.21309E-17 -0.14677E-17 -0.21309E-17 0 0 14 -0.61043E-04 -0.16298E-16 -0.61043E-04 -0.16298E-16 0 0 15 -0.22929E-17 -0.90109E-17 -0.22929E-17 -0.90109E-17 0 0 16 -0.33317E-05 0.53303E-17 -0.33317E-05 0.53303E-17 0 0 17 -0.56152E-17 -0.13561E-17 -0.56152E-17 -0.13561E-17 0 0 18 -0.27600E-04 0.00000E+00 -0.27600E-04 0.00000E+00 0 0 19 0.62607E-18 0.16595E-17 0.62607E-18 0.16595E-17 0 0 20 -0.31287E-05 0.13859E-16 -0.31287E-05 0.13859E-16 0 0 21 0.58605E-17 0.43035E-17 0.58605E-17 0.43035E-17 0 0 22 0.31031E-04 -0.70055E-17 0.31031E-04 -0.70055E-17 0 0 23 -0.44890E-17 0.76589E-17 -0.44890E-17 0.76589E-17 0 0 24 -0.80227E-05 0.12640E-16 -0.80227E-05 0.12640E-16 0 0 25 -0.24725E-18 -0.42045E-17 -0.24725E-18 -0.42045E-17 0 0 26 -0.16564E-04 -0.92586E-17 -0.16564E-04 -0.92586E-17 0 0 27 -0.24367E-17 0.10093E-17 -0.24367E-17 0.10093E-17 0 0 28 0.12697E-04 0.20227E-17 0.12697E-04 0.20227E-17 0 0 29 0.43923E-17 -0.61982E-17 0.43923E-17 -0.61982E-17 0 0 30 0.89049E-05 -0.20136E-16 0.89049E-05 -0.20136E-16 0 0 31 0.11545E-16 0.44799E-18 0.11545E-16 0.44799E-18 0 0 32 -0.15489E-04 0.75501E-17 -0.15489E-04 0.75501E-17 0 0 33 -0.77495E-17 -0.24145E-17 -0.77495E-17 -0.24145E-17 0 0 34 -0.30837E-05 0.47237E-17 -0.30837E-05 0.47237E-17 0 0 35 -0.36545E-17 0.89044E-17 -0.36545E-17 0.89044E-17 0 0 36 0.16638E-04 0.00000E+00 0.16638E-04 0.00000E+00 0 0 37 -0.36545E-17 -0.89044E-17 -0.36545E-17 -0.89044E-17 0 0 38 -0.30837E-05 -0.47973E-17 -0.30837E-05 -0.47973E-17 0 0 39 -0.77495E-17 0.24145E-17 -0.77495E-17 0.24145E-17 0 0 40 -0.15489E-04 -0.74624E-17 -0.15489E-04 -0.74624E-17 0 0 41 0.11545E-16 -0.44799E-18 0.11545E-16 -0.44799E-18 0 0 42 0.89049E-05 0.20146E-16 0.89049E-05 0.20146E-16 0 0 43 0.43923E-17 0.61982E-17 0.43923E-17 0.61982E-17 0 0 44 0.12697E-04 -0.22817E-17 0.12697E-04 -0.22817E-17 0 0 45 -0.24367E-17 -0.10093E-17 -0.24367E-17 -0.10093E-17 0 0 46 -0.16564E-04 0.90853E-17 -0.16564E-04 0.90853E-17 0 0 47 -0.24725E-18 0.42045E-17 -0.24725E-18 0.42045E-17 0 0 48 -0.80227E-05 -0.12612E-16 -0.80227E-05 -0.12612E-16 0 0 49 -0.44890E-17 -0.76589E-17 -0.44890E-17 -0.76589E-17 0 0 50 0.31031E-04 0.74597E-17 0.31031E-04 0.74597E-17 0 0 51 0.58605E-17 -0.43035E-17 0.58605E-17 -0.43035E-17 0 0 52 -0.31287E-05 -0.13554E-16 -0.31287E-05 -0.13554E-16 0 0 53 0.62607E-18 -0.16595E-17 0.62607E-18 -0.16595E-17 0 0 54 -0.27600E-04 0.00000E+00 -0.27600E-04 0.00000E+00 0 0 55 -0.56152E-17 0.13561E-17 -0.56152E-17 0.13561E-17 0 0 56 -0.33317E-05 -0.50257E-17 -0.33317E-05 -0.50257E-17 0 0 57 -0.22929E-17 0.90109E-17 -0.22929E-17 0.90109E-17 0 0 58 -0.61043E-04 0.15534E-16 -0.61043E-04 0.15534E-16 0 0 59 -0.14677E-17 0.21309E-17 -0.14677E-17 0.21309E-17 0 0 60 0.12744E-03 -0.41500E-17 0.12744E-03 -0.41500E-17 0 0 61 0.76156E-17 -0.41195E-17 0.76156E-17 -0.41195E-17 0 0 62 0.10690E-03 -0.44858E-19 0.10690E-03 -0.44858E-19 0 0 63 -0.24367E-17 -0.58827E-17 -0.24367E-17 -0.58827E-17 0 0 64 0.28610E-03 -0.93804E-17 0.28610E-03 -0.93804E-17 0 0 65 -0.11133E-17 0.96488E-17 -0.11133E-17 0.96488E-17 0 0 66 0.42987E-03 0.28569E-16 0.42987E-03 0.28569E-16 0 0 67 0.10136E-16 -0.53643E-17 0.10136E-16 -0.53643E-17 0 0 68 -0.53971E-02 0.31050E-17 -0.53971E-02 0.31050E-17 0 0 69 -0.55649E-17 -0.11531E-17 -0.55649E-17 -0.11531E-17 0 0 70 0.70761E-02 0.35002E-17 0.70761E-02 0.35002E-17 0 0 71 -0.31084E-17 -0.70466E-17 -0.31084E-17 -0.70466E-17 v-mean, v0,u0 (1.891805115626995E-002,-7.423355768309592E-018) (6.765799623261851E-003,-7.423355768309592E-018) (284.627769392344,0.000000000000000E+000) (-1.215225153300810E-002,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Fe1 L= 0 : -527.709798 1874.871627 SPHERE CHARGE L= 1 : 0.000817 0.000687 SPHERE CHARGE L= 2 : 0.000271 0.000116 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001146 0.001011 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000039 -0.003583 SPHERE CHARGE L= 4 : 0.000034 0.000012 SPHERE CHARGE L= 4 : 0.000131 -0.002280 SPHERE CHARGE L= 5 : 0.000417 0.000533 SPHERE CHARGE L= 5 : 0.000000 -0.000002 SPHERE CHARGE L= 5 : 0.000047 0.000051 SPHERE CHARGE L= 6 : 0.000014 0.000022 SPHERE CHARGE L= 6 : 0.000049 0.000068 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000015 0.000022 SPHERE CHARGE TOTAL= -527.706030 SPHERE= 2 Fe1 L= 0 : -527.709798 1874.871627 SPHERE CHARGE L= 1 : 0.000817 0.000687 SPHERE CHARGE L= 2 : 0.000271 0.000116 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001146 0.001011 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000039 -0.003583 SPHERE CHARGE L= 4 : 0.000034 0.000012 SPHERE CHARGE L= 4 : 0.000131 -0.002280 SPHERE CHARGE L= 5 : 0.000417 0.000533 SPHERE CHARGE L= 5 : 0.000000 -0.000002 SPHERE CHARGE L= 5 : 0.000047 0.000051 SPHERE CHARGE L= 6 : 0.000014 0.000022 SPHERE CHARGE L= 6 : 0.000049 0.000068 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000015 0.000022 SPHERE CHARGE TOTAL= -527.706030 SPHERE= 3 Fe1 L= 0 : -527.709798 1874.871627 SPHERE CHARGE L= 1 : 0.000817 0.000687 SPHERE CHARGE L= 2 : 0.000271 0.000116 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001146 0.001011 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000039 -0.003583 SPHERE CHARGE L= 4 : 0.000034 0.000012 SPHERE CHARGE L= 4 : 0.000131 -0.002280 SPHERE CHARGE L= 5 : 0.000417 0.000533 SPHERE CHARGE L= 5 : 0.000000 -0.000002 SPHERE CHARGE L= 5 : 0.000047 0.000051 SPHERE CHARGE L= 6 : 0.000014 0.000022 SPHERE CHARGE L= 6 : 0.000049 0.000068 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000015 0.000022 SPHERE CHARGE TOTAL= -527.706030 SPHERE= 4 Fe1 L= 0 : -527.709798 1874.871627 SPHERE CHARGE L= 1 : 0.000817 0.000687 SPHERE CHARGE L= 2 : 0.000271 0.000116 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001146 0.001011 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000039 -0.003583 SPHERE CHARGE L= 4 : 0.000034 0.000012 SPHERE CHARGE L= 4 : 0.000131 -0.002280 SPHERE CHARGE L= 5 : 0.000417 0.000533 SPHERE CHARGE L= 5 : 0.000000 -0.000002 SPHERE CHARGE L= 5 : 0.000047 0.000051 SPHERE CHARGE L= 6 : 0.000014 0.000022 SPHERE CHARGE L= 6 : 0.000049 0.000068 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000015 0.000022 SPHERE CHARGE TOTAL= -527.706030 SPHERE= 5 Si2 L= 0 : -125.108751 391.687296 SPHERE CHARGE L= 1 : -0.000044 -0.000193 SPHERE CHARGE L= 2 : 0.000416 -0.000958 SPHERE CHARGE L= 3 : 0.000106 -0.000018 SPHERE CHARGE L= 3 : 0.000131 -0.000590 SPHERE CHARGE L= 3 : 0.000037 -0.000111 SPHERE CHARGE L= 4 : 0.000000 -0.000022 SPHERE CHARGE L= 4 : 0.000006 0.000008 SPHERE CHARGE L= 4 : 0.000004 0.000002 SPHERE CHARGE L= 5 : 0.000032 0.000042 SPHERE CHARGE L= 5 : 0.000007 0.000012 SPHERE CHARGE L= 5 : 0.000003 0.000000 SPHERE CHARGE L= 6 : 0.000002 0.000002 SPHERE CHARGE L= 6 : 0.000008 0.000009 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -125.108044 SPHERE= 6 Si2 L= 0 : -125.108751 391.687296 SPHERE CHARGE L= 1 : -0.000044 -0.000193 SPHERE CHARGE L= 2 : 0.000416 -0.000958 SPHERE CHARGE L= 3 : 0.000106 -0.000018 SPHERE CHARGE L= 3 : 0.000131 -0.000590 SPHERE CHARGE L= 3 : 0.000037 -0.000111 SPHERE CHARGE L= 4 : 0.000000 -0.000022 SPHERE CHARGE L= 4 : 0.000006 0.000008 SPHERE CHARGE L= 4 : 0.000004 0.000002 SPHERE CHARGE L= 5 : 0.000032 0.000042 SPHERE CHARGE L= 5 : 0.000007 0.000012 SPHERE CHARGE L= 5 : 0.000003 0.000000 SPHERE CHARGE L= 6 : 0.000002 0.000002 SPHERE CHARGE L= 6 : 0.000008 0.000009 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -125.108044 SPHERE= 7 Si2 L= 0 : -125.108751 391.687296 SPHERE CHARGE L= 1 : -0.000044 -0.000193 SPHERE CHARGE L= 2 : 0.000416 -0.000958 SPHERE CHARGE L= 3 : 0.000106 -0.000018 SPHERE CHARGE L= 3 : 0.000131 -0.000590 SPHERE CHARGE L= 3 : 0.000037 -0.000111 SPHERE CHARGE L= 4 : 0.000000 -0.000022 SPHERE CHARGE L= 4 : 0.000006 0.000008 SPHERE CHARGE L= 4 : 0.000004 0.000002 SPHERE CHARGE L= 5 : 0.000032 0.000042 SPHERE CHARGE L= 5 : 0.000007 0.000012 SPHERE CHARGE L= 5 : 0.000003 0.000000 SPHERE CHARGE L= 6 : 0.000002 0.000002 SPHERE CHARGE L= 6 : 0.000008 0.000009 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -125.108044 SPHERE= 8 Si2 L= 0 : -125.108751 391.687296 SPHERE CHARGE L= 1 : -0.000044 -0.000193 SPHERE CHARGE L= 2 : 0.000416 -0.000958 SPHERE CHARGE L= 3 : 0.000106 -0.000018 SPHERE CHARGE L= 3 : 0.000131 -0.000590 SPHERE CHARGE L= 3 : 0.000037 -0.000111 SPHERE CHARGE L= 4 : 0.000000 -0.000022 SPHERE CHARGE L= 4 : 0.000006 0.000008 SPHERE CHARGE L= 4 : 0.000004 0.000002 SPHERE CHARGE L= 5 : 0.000032 0.000042 SPHERE CHARGE L= 5 : 0.000007 0.000012 SPHERE CHARGE L= 5 : 0.000003 0.000000 SPHERE CHARGE L= 6 : 0.000002 0.000002 SPHERE CHARGE L= 6 : 0.000008 0.000009 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -125.108044 PLANE WAVE CONTRIBUTION TOTAL= -0.962867 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -39.929141 SPHERE 2 Si2 = -35.671671 -------------------------------------------------------------------------------- TOTAL VALUE = -2687.819977 (H) :DEN : DENSITY INTEGRALS = -5375.639953 :DEN : DENSITY INTEGRALS = -5375.639953 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERY:v0,v0c,v0x -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERX:v0,v0c,v0x 0.14052 0.96532 -0.82480 v5,v5c,v5x 0.14052 0.96532 -0.82480 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 4.4 100. PERCENT TIME MULTIPOLMOMENTS: 0.1 1. PERCENT TIME COULOMB POT INT: 0.0 1. PERCENT TIME COULOMB POT RMT: 0.0 1. PERCENT TIME COULOMB POT SPH: 0.1 2. PERCENT TIME XCPOT SPHERES : 2.2 51. PERCENT TIME XCPOT INTERST : 1.6 37. PERCENT TIME TOTAL ENERGY : 0.1 3. PERCENT TIME REAN0, REAN3 : 0.13 0.01 TIME REANALYSE : 0.2 5. PERCENT