-------------------------------------------------- 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 = 733 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 = 0.284994863 0.000000000 L= 1 M= 0 SPHERE MM = 0.063091378 0.000000000 L= 2 M= 0 SPHERE MM = -0.054358228 0.000000000 L= 3 M= 0 SPHERE MM = 0.020864956 0.000000000 L= 3 M= 3 SPHERE MM = 0.185698133 0.144177101 L= 4 M= 0 SPHERE MM = -0.327018574 0.000000000 L= 4 M= 3 SPHERE MM = -0.055190861 -0.235237459 L= 5 M= 0 SPHERE MM = 0.555120951 0.000000000 L= 5 M= 3 SPHERE MM = -0.009644515 -0.145239190 L= 6 M= 0 SPHERE MM = -0.175690462 0.000000000 L= 6 M= 3 SPHERE MM = 0.253535728 0.029499530 L= 6 M= 6 SPHERE MM = -0.044606182 -0.145264701 L= 3 M=-3 SPHERE MM = -0.185698133 0.144177101 L= 4 M=-3 SPHERE MM = 0.055190861 -0.235237459 L= 5 M=-3 SPHERE MM = 0.009644515 -0.145239190 L= 6 M=-3 SPHERE MM = -0.253535728 0.029499530 L= 6 M=-6 SPHERE MM = -0.044606182 0.145264701 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.364 0.864 0.636 L= 0 M= 0 SPHERE MM = 0.610211751 0.000000000 L= 1 M= 0 SPHERE MM = 0.014938152 0.000000000 L= 2 M= 0 SPHERE MM = -0.101808006 0.000000000 L= 3 M= 0 SPHERE MM = -0.063568760 0.000000000 L= 3 M= 3 SPHERE MM = -0.084034976 -0.039022766 L= 4 M= 0 SPHERE MM = 0.031363306 0.000000000 L= 4 M= 3 SPHERE MM = 0.011267117 -0.011159099 L= 5 M= 0 SPHERE MM = -0.068077863 0.000000000 L= 5 M= 3 SPHERE MM = -0.020647272 0.021636598 L= 6 M= 0 SPHERE MM = -0.037504175 0.000000000 L= 6 M= 3 SPHERE MM = 0.047227901 -0.004341790 L= 6 M= 6 SPHERE MM = -0.006328614 -0.003453812 L= 3 M=-3 SPHERE MM = 0.084034976 -0.039022766 L= 4 M=-3 SPHERE MM = -0.011267117 -0.011159099 L= 5 M=-3 SPHERE MM = 0.020647272 0.021636598 L= 6 M=-3 SPHERE MM = -0.047227901 -0.004341790 L= 6 M=-6 SPHERE MM = -0.006328614 0.003453812 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.764223787 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.063834052 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.067945655 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.020202218 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.179870217 -0.141310389 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.207528435 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.061647252 0.168830711 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.532137173 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.006538483 0.139032887 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.170973391 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.245637380 -0.028108839 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.041775681 0.141268667 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.179870217 -0.141310389 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.061647252 0.168830711 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.006538483 0.139032887 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.245637380 -0.028108839 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.041775681 -0.141268667 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.585231425 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.016174196 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.104012697 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.062703899 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.084354190 0.038865742 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.031892238 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.010758616 0.011279593 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.066445254 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.019929215 -0.021495719 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.037412968 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.047148063 0.004233941 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.006366232 0.003464528 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.084354190 0.038865742 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.010758616 0.011279593 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.019929215 -0.021495719 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.047148063 0.004233941 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.006366232 -0.003464528 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.049218650 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.000742674 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.013587427 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.000662738 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.005827916 0.002866711 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.119490139 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.006456391 -0.066406747 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.022983779 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.003106031 -0.006206304 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.004717071 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.007898349 0.001390692 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.002830501 -0.003996034 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.005827916 0.002866711 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.006456391 -0.066406747 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.003106031 -0.006206304 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.007898349 0.001390692 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.002830501 0.003996034 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.195443176 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.001236045 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.002204691 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.000864861 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.000319214 -0.000157024 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000528932 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.000508501 0.000120494 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.001632610 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.000718056 0.000140879 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000091207 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.000079838 -0.000107849 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = 0.000037618 0.000010716 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.000319214 -0.000157024 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.000508501 0.000120494 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.000718056 0.000140879 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.000079838 -0.000107849 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = 0.000037618 -0.000010716 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 = 0.64198E+00 :EFG001: EFG = 2.82387 *10**21 V / m**2 V20 TOT/SRF= 2.44555 0.10886 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 -1.41194 0.00000 0.00000 -1.41194 0.00000 0.00000 0.00000 -1.41194 0.00000 0.00000 -1.41194 0.00000 0.00000 0.00000 2.82387 0.00000 0.00000 2.82387 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 = 0.38488E+00 :EFG002: EFG = -3.07458 *10**21 V / m**2 V20 TOT/SRF= -2.66267 0.05504 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 1.53729 0.00000 0.00000 1.53729 0.00000 0.00000 0.00000 1.53729 0.00000 0.00000 1.53729 0.00000 0.00000 0.00000 -3.07458 0.00000 0.00000 -3.07458 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 -0.86571 -0.86377 -0.00194 4 -0.87972 -0.87831 -0.00141 6 -0.89192 -0.89158 -0.00034 8 -0.89990 -0.90061 0.00071 10 -0.90212 -0.90327 0.00115 12 -0.89825 -0.89903 0.00078 14 -0.88938 -0.88936 -0.00002 16 -0.87795 -0.87734 -0.00062 18 -0.86714 -0.86641 -0.00073 20 -0.85926 -0.85874 -0.00052 22 -0.85437 -0.85418 -0.00018 24 -0.85069 -0.85088 0.00019 26 -0.84649 -0.84704 0.00055 28 -0.84162 -0.84243 0.00082 30 -0.83756 -0.83838 0.00081 32 -0.83632 -0.83671 0.00039 34 -0.83936 -0.83892 -0.00044 36 -0.84712 -0.84576 -0.00136 38 -0.81926 -0.81692 -0.00234 40 -0.84746 -0.84496 -0.00250 42 -0.87777 -0.87649 -0.00128 44 -0.90209 -0.90327 0.00118 46 -0.91441 -0.91811 0.00370 48 -0.91253 -0.91684 0.00431 50 -0.89768 -0.90026 0.00258 52 -0.87446 -0.87508 0.00062 54 -0.85294 -0.85322 0.00028 56 -0.84648 -0.84665 0.00017 58 -0.85813 -0.85743 -0.00070 60 -0.87401 -0.87261 -0.00139 62 -0.87556 -0.87428 -0.00128 64 -0.85809 -0.85743 -0.00066 66 -0.83219 -0.83314 0.00094 68 -0.81107 -0.81308 0.00201 70 -0.79902 -0.80047 0.00145 72 -0.79704 -0.79699 -0.00006 74 -0.80847 -0.80672 -0.00175 76 -0.78347 -0.78452 0.00105 78 -0.81749 -0.81857 0.00108 80 -0.85154 -0.85040 -0.00115 82 -0.87292 -0.87086 -0.00206 84 -0.87535 -0.87282 -0.00252 86 -0.86303 -0.85984 -0.00319 88 -0.84311 -0.84069 -0.00242 90 -0.82430 -0.82418 -0.00011 92 -0.82273 -0.82409 0.00136 94 -0.85475 -0.85360 -0.00115 96 -0.90495 -0.90327 -0.00168 98 -0.93059 -0.93259 0.00200 100 -0.91112 -0.91029 -0.00082 102 -0.86090 -0.85924 -0.00166 104 -0.82034 -0.82172 0.00138 106 -0.79765 -0.79837 0.00072 108 -0.77288 -0.77245 -0.00042 110 -0.75681 -0.75726 0.00045 112 -0.75036 -0.74931 -0.00105 114 -0.77635 -0.77855 0.00219 116 -0.80349 -0.80545 0.00197 118 -0.82804 -0.82743 -0.00061 120 -0.82385 -0.82497 0.00111 122 -0.79675 -0.79832 0.00157 124 -0.77821 -0.77741 -0.00080 126 -0.77940 -0.77763 -0.00177 128 -0.79321 -0.79424 0.00103 130 -0.82514 -0.82629 0.00115 132 -0.88226 -0.88042 -0.00184 134 -0.93479 -0.93771 0.00292 136 -0.93849 -0.94222 0.00373 138 -0.88848 -0.88634 -0.00215 140 -0.84335 -0.84367 0.00032 142 -0.83706 -0.83747 0.00040 144 -0.81026 -0.80747 -0.00279 146 -0.75282 -0.75392 0.00110 148 -0.73833 -0.73916 0.00083 150 -0.78634 -0.78205 -0.00428 152 -0.79618 -0.79723 0.00105 154 -0.82193 -0.82022 -0.00170 156 -0.83554 -0.83521 -0.00033 158 -0.80042 -0.80153 0.00110 160 -0.74823 -0.75180 0.00358 162 -0.73848 -0.74063 0.00215 164 -0.77194 -0.77196 0.00002 166 -0.81263 -0.81376 0.00113 168 -0.84302 -0.84392 0.00091 170 -0.87769 -0.87612 -0.00157 172 -0.90397 -0.90226 -0.00171 174 -0.88345 -0.88188 -0.00157 176 -0.85355 -0.85344 -0.00011 178 -0.87689 -0.87689 0.00000 180 -0.88095 -0.88141 0.00046 182 -0.81281 -0.80938 -0.00343 184 -0.74966 -0.75462 0.00495 186 -0.81777 -0.81511 -0.00266 188 -0.81705 -0.81873 0.00168 190 -0.81546 -0.81553 0.00008 192 -0.84464 -0.84401 -0.00063 194 -0.84338 -0.84494 0.00156 196 -0.79737 -0.79240 -0.00497 198 -0.75355 -0.75089 -0.00266 200 -0.76770 -0.76838 0.00068 202 -0.82934 -0.82679 -0.00255 204 -0.86657 -0.86523 -0.00134 206 -0.85844 -0.85796 -0.00049 208 -0.84530 -0.84536 0.00005 210 -0.84022 -0.84006 -0.00016 212 -0.83483 -0.83617 0.00134 214 -0.87517 -0.87408 -0.00109 216 -0.91615 -0.92063 0.00447 218 -0.88137 -0.87939 -0.00198 220 -0.80114 -0.80403 0.00289 222 -0.80287 -0.80140 -0.00147 224 -0.84459 -0.84711 0.00251 226 -0.81351 -0.81507 0.00156 228 -0.81333 -0.81135 -0.00198 230 -0.83543 -0.83605 0.00062 232 -0.82371 -0.82519 0.00148 234 -0.78879 -0.78698 -0.00181 236 -0.77745 -0.78024 0.00279 238 -0.83108 -0.83039 -0.00069 240 -0.89632 -0.89664 0.00032 242 -0.90539 -0.90761 0.00222 244 -0.86049 -0.86080 0.00031 246 -0.81450 -0.81571 0.00121 248 -0.79975 -0.80158 0.00183 250 -0.83015 -0.82913 -0.00101 252 -0.88530 -0.88431 -0.00099 254 -0.89192 -0.89149 -0.00043 256 -0.84235 -0.84136 -0.00099 258 -0.82677 -0.82714 0.00037 260 -0.84504 -0.84451 -0.00054 262 -0.82331 -0.82110 -0.00221 264 -0.79031 -0.79057 0.00026 266 -0.79701 -0.79713 0.00012 268 -0.81218 -0.81420 0.00201 270 -0.80689 -0.80823 0.00134 272 -0.79599 -0.79744 0.00145 274 -0.81663 -0.81807 0.00144 276 -0.87447 -0.87293 -0.00154 278 -0.90977 -0.91247 0.00270 280 -0.88899 -0.89008 0.00109 282 -0.82985 -0.82768 -0.00217 284 -0.78123 -0.78024 -0.00098 286 -0.77641 -0.77636 -0.00005 288 -0.81176 -0.80982 -0.00193 290 -0.83887 -0.83812 -0.00075 292 -0.83026 -0.83034 0.00007 294 -0.82387 -0.82267 -0.00120 296 -0.84129 -0.84029 -0.00100 298 -0.81749 -0.81665 -0.00084 300 -0.80159 -0.80194 0.00035 302 -0.79950 -0.79881 -0.00069 304 -0.81536 -0.81325 -0.00211 306 -0.82652 -0.82475 -0.00177 308 -0.82461 -0.82282 -0.00179 310 -0.82192 -0.82069 -0.00122 312 -0.83453 -0.83385 -0.00067 314 -0.85570 -0.85358 -0.00212 316 -0.85444 -0.85085 -0.00359 318 -0.81847 -0.81455 -0.00393 320 -0.76961 -0.76889 -0.00072 322 -0.74385 -0.74533 0.00148 324 -0.75246 -0.75333 0.00086 326 -0.77434 -0.77626 0.00192 328 -0.78813 -0.79156 0.00343 330 -0.79760 -0.79925 0.00165 332 -0.81252 -0.81177 -0.00075 334 -0.81172 -0.81404 0.00232 336 -0.81787 -0.82046 0.00259 338 -0.82590 -0.82726 0.00136 340 -0.83743 -0.83762 0.00018 342 -0.84669 -0.84706 0.00037 344 -0.84800 -0.84840 0.00040 346 -0.84101 -0.84067 -0.00034 348 -0.82940 -0.82937 -0.00003 350 -0.81656 -0.81843 0.00186 352 -0.80156 -0.80489 0.00332 354 -0.78006 -0.78443 0.00437 356 -0.75514 -0.76046 0.00532 358 -0.73967 -0.74347 0.00380 360 -0.74144 -0.74126 -0.00017 362 -0.75472 -0.75222 -0.00250 364 -0.77020 -0.76829 -0.00191 366 -0.78406 -0.78357 -0.00049 368 -0.79680 -0.79744 0.00064 370 -0.80767 -0.80946 0.00179 372 -0.82568 -0.82631 0.00063 374 -0.83297 -0.83448 0.00150 376 -0.83906 -0.84102 0.00196 378 -0.84289 -0.84491 0.00201 380 -0.84334 -0.84495 0.00161 382 -0.83970 -0.84048 0.00078 384 -0.83206 -0.83194 -0.00012 386 -0.82121 -0.82060 -0.00061 388 -0.80854 -0.80795 -0.00059 390 -0.79592 -0.79541 -0.00050 392 -0.78550 -0.78454 -0.00097 394 -0.77931 -0.77704 -0.00226 396 -0.77830 -0.77430 -0.00401 398 -0.78193 -0.77658 -0.00535 400 -0.78859 -0.78296 -0.00563 402 -0.79669 -0.79189 -0.00480 404 -0.80520 -0.80194 -0.00326 406 -0.81364 -0.81212 -0.00152 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.18864E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.260 and MAX DIFF: 0.18864E-02 0.56447E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.87231 -0.87203 -0.00028 4 -0.86190 -0.86133 -0.00057 6 -0.85387 -0.85310 -0.00076 8 -0.84958 -0.84872 -0.00086 10 -0.84964 -0.84880 -0.00084 12 -0.85354 -0.85287 -0.00068 14 -0.86007 -0.85966 -0.00041 16 -0.86790 -0.86774 -0.00016 18 -0.87607 -0.87605 -0.00002 20 -0.88412 -0.88413 0.00001 22 -0.89187 -0.89187 0.00000 24 -0.89903 -0.89907 0.00004 26 -0.90491 -0.90508 0.00017 28 -0.90849 -0.90887 0.00038 30 -0.90880 -0.90938 0.00058 32 -0.90537 -0.90602 0.00064 34 -0.89845 -0.89897 0.00053 36 -0.88888 -0.88913 0.00025 38 -0.86657 -0.86652 -0.00005 40 -0.84536 -0.84521 -0.00016 42 -0.82381 -0.82395 0.00013 44 -0.80808 -0.80853 0.00045 46 -0.80510 -0.80510 0.00000 48 -0.81538 -0.81482 -0.00056 50 -0.83311 -0.83282 -0.00029 52 -0.85195 -0.85227 0.00031 54 -0.86779 -0.86835 0.00056 56 -0.87875 -0.87923 0.00049 58 -0.88607 -0.88637 0.00030 60 -0.89348 -0.89348 0.00000 62 -0.90302 -0.90271 -0.00031 64 -0.91270 -0.91234 -0.00036 66 -0.91849 -0.91842 -0.00007 68 -0.91729 -0.91762 0.00033 70 -0.90850 -0.90896 0.00047 72 -0.89404 -0.89435 0.00031 74 -0.87633 -0.87639 0.00006 76 -0.85691 -0.85695 0.00004 78 -0.83199 -0.83185 -0.00015 80 -0.80217 -0.80261 0.00044 82 -0.78404 -0.78509 0.00105 84 -0.79052 -0.79080 0.00028 86 -0.81569 -0.81558 -0.00011 88 -0.84598 -0.84617 0.00019 90 -0.87355 -0.87364 0.00009 92 -0.89204 -0.89181 -0.00023 94 -0.89545 -0.89520 -0.00025 96 -0.88933 -0.88950 0.00017 98 -0.88780 -0.88795 0.00016 100 -0.89375 -0.89364 -0.00011 102 -0.90021 -0.89977 -0.00044 104 -0.90171 -0.90124 -0.00048 106 -0.89653 -0.89622 -0.00031 108 -0.88680 -0.88652 -0.00028 110 -0.87683 -0.87669 -0.00014 112 -0.87176 -0.87176 0.00000 114 -0.86109 -0.86100 -0.00009 116 -0.83397 -0.83348 -0.00049 118 -0.80612 -0.80540 -0.00072 120 -0.79723 -0.79689 -0.00034 122 -0.81498 -0.81484 -0.00015 124 -0.84400 -0.84422 0.00022 126 -0.87333 -0.87318 -0.00015 128 -0.90213 -0.90192 -0.00021 130 -0.91659 -0.91635 -0.00024 132 -0.90478 -0.90430 -0.00047 134 -0.88746 -0.88760 0.00015 136 -0.88629 -0.88648 0.00019 138 -0.88847 -0.88872 0.00025 140 -0.88148 -0.88188 0.00040 142 -0.87000 -0.87031 0.00031 144 -0.86112 -0.86121 0.00009 146 -0.86167 -0.86175 0.00008 148 -0.87002 -0.87001 -0.00001 150 -0.87298 -0.87298 0.00000 152 -0.86393 -0.86437 0.00044 154 -0.84632 -0.84671 0.00039 156 -0.83130 -0.83108 -0.00022 158 -0.83375 -0.83371 -0.00003 160 -0.85333 -0.85322 -0.00010 162 -0.86886 -0.86885 -0.00001 164 -0.88563 -0.88552 -0.00011 166 -0.90857 -0.90931 0.00074 168 -0.91165 -0.91184 0.00018 170 -0.89299 -0.89300 0.00002 172 -0.89127 -0.89132 0.00004 174 -0.90315 -0.90278 -0.00037 176 -0.89206 -0.89208 0.00002 178 -0.85954 -0.85972 0.00018 180 -0.83127 -0.83117 -0.00010 182 -0.82643 -0.82655 0.00012 184 -0.84805 -0.84795 -0.00010 186 -0.86153 -0.86198 0.00045 188 -0.87782 -0.87753 -0.00029 190 -0.88248 -0.88259 0.00011 192 -0.87502 -0.87527 0.00025 194 -0.86151 -0.86203 0.00051 196 -0.86515 -0.86537 0.00022 198 -0.87251 -0.87247 -0.00004 200 -0.86562 -0.86569 0.00007 202 -0.86844 -0.86838 -0.00006 204 -0.88215 -0.88199 -0.00015 206 -0.88135 -0.88145 0.00011 208 -0.88501 -0.88528 0.00027 210 -0.91059 -0.91001 -0.00058 212 -0.91530 -0.91575 0.00045 214 -0.87710 -0.87675 -0.00035 216 -0.82292 -0.82220 -0.00071 218 -0.79335 -0.79350 0.00015 220 -0.80937 -0.80909 -0.00028 222 -0.84670 -0.84695 0.00025 224 -0.88080 -0.88075 -0.00005 226 -0.90905 -0.90827 -0.00078 228 -0.91806 -0.91799 -0.00008 230 -0.89927 -0.89881 -0.00046 232 -0.87717 -0.87693 -0.00024 234 -0.87165 -0.87171 0.00006 236 -0.85782 -0.85768 -0.00014 238 -0.83304 -0.83307 0.00003 240 -0.82912 -0.82878 -0.00034 242 -0.84333 -0.84264 -0.00069 244 -0.86068 -0.86118 0.00050 246 -0.89073 -0.89049 -0.00024 248 -0.91201 -0.91223 0.00023 250 -0.89242 -0.89286 0.00044 252 -0.84029 -0.83982 -0.00047 254 -0.79283 -0.79403 0.00120 256 -0.78867 -0.78871 0.00004 258 -0.82261 -0.82224 -0.00036 260 -0.87477 -0.87501 0.00024 262 -0.91445 -0.91429 -0.00016 264 -0.93953 -0.94042 0.00089 266 -0.93307 -0.93342 0.00035 268 -0.90132 -0.90057 -0.00075 270 -0.87266 -0.87296 0.00030 272 -0.85165 -0.85187 0.00022 274 -0.82120 -0.82064 -0.00057 276 -0.79386 -0.79497 0.00111 278 -0.79797 -0.79816 0.00019 280 -0.82427 -0.82400 -0.00027 282 -0.85681 -0.85699 0.00018 284 -0.88399 -0.88371 -0.00028 286 -0.88644 -0.88640 -0.00004 288 -0.86077 -0.86072 -0.00005 290 -0.82605 -0.82616 0.00011 292 -0.80917 -0.80882 -0.00036 294 -0.82188 -0.82130 -0.00058 296 -0.85480 -0.85511 0.00030 298 -0.89756 -0.89733 -0.00022 300 -0.92480 -0.92468 -0.00011 302 -0.93302 -0.93344 0.00042 304 -0.91603 -0.91592 -0.00011 306 -0.88515 -0.88531 0.00017 308 -0.85489 -0.85548 0.00058 310 -0.82560 -0.82513 -0.00047 312 -0.79703 -0.79659 -0.00044 314 -0.78487 -0.78534 0.00046 316 -0.79898 -0.79901 0.00002 318 -0.82729 -0.82742 0.00013 320 -0.85485 -0.85503 0.00017 322 -0.87064 -0.87057 -0.00007 324 -0.87027 -0.87031 0.00003 326 -0.85930 -0.85932 0.00002 328 -0.84826 -0.84795 -0.00031 330 -0.84588 -0.84587 -0.00001 332 -0.85710 -0.85780 0.00070 334 -0.88086 -0.88060 -0.00027 336 -0.89369 -0.89290 -0.00078 338 -0.90194 -0.90121 -0.00074 340 -0.89900 -0.89864 -0.00036 342 -0.88455 -0.88459 0.00004 344 -0.86364 -0.86394 0.00030 346 -0.84146 -0.84149 0.00003 348 -0.82167 -0.82121 -0.00046 350 -0.80943 -0.80893 -0.00050 352 -0.81012 -0.80978 -0.00034 354 -0.82311 -0.82289 -0.00022 356 -0.84162 -0.84155 -0.00007 358 -0.85834 -0.85831 -0.00003 360 -0.86890 -0.86885 -0.00005 362 -0.87260 -0.87257 -0.00003 364 -0.87149 -0.87147 -0.00001 366 -0.86895 -0.86905 0.00010 368 -0.86909 -0.86934 0.00025 370 -0.87534 -0.87536 0.00002 372 -0.87390 -0.87388 -0.00003 374 -0.87433 -0.87435 0.00002 376 -0.87286 -0.87303 0.00017 378 -0.86878 -0.86913 0.00036 380 -0.86236 -0.86286 0.00050 382 -0.85478 -0.85532 0.00054 384 -0.84768 -0.84814 0.00046 386 -0.84275 -0.84308 0.00033 388 -0.84127 -0.84147 0.00021 390 -0.84355 -0.84368 0.00013 392 -0.84880 -0.84888 0.00008 394 -0.85542 -0.85549 0.00007 396 -0.86174 -0.86181 0.00007 398 -0.86660 -0.86667 0.00007 400 -0.86958 -0.86965 0.00007 402 -0.87099 -0.87107 0.00008 404 -0.87163 -0.87169 0.00006 406 -0.87231 -0.87233 0.00003 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.36093E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.000 and MAX DIFF: 0.36093E-03 0.11973E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.84020E+00 0.00000E+00 -0.84020E+00 0.00000E+00 0 0 1 -0.87288E-17 0.36356E-17 -0.87288E-17 0.36356E-17 0 0 2 0.70739E-02 -0.12260E-16 0.70739E-02 -0.12260E-16 0 0 3 0.87496E-17 -0.26149E-17 0.87496E-17 -0.26149E-17 0 0 4 -0.53958E-02 0.68913E-17 -0.53958E-02 0.68913E-17 0 0 5 -0.79209E-18 -0.30771E-17 -0.79209E-18 -0.30771E-17 0 0 6 0.42982E-03 0.13918E-16 0.42982E-03 0.13918E-16 0 0 7 -0.10912E-16 -0.36102E-17 -0.10912E-16 -0.36102E-17 0 0 8 0.28591E-03 -0.24553E-17 0.28591E-03 -0.24553E-17 0 0 9 0.12479E-16 0.71369E-18 0.12479E-16 0.71369E-18 0 0 10 0.10692E-03 -0.19680E-17 0.10692E-03 -0.19680E-17 0 0 11 0.20865E-17 -0.22039E-18 0.20865E-17 -0.22039E-18 0 0 12 0.12741E-03 0.21048E-16 0.12741E-03 0.21048E-16 0 0 13 -0.39047E-17 -0.32254E-17 -0.39047E-17 -0.32254E-17 0 0 14 -0.61040E-04 -0.86955E-17 -0.61040E-04 -0.86955E-17 0 0 15 0.45291E-17 0.50516E-17 0.45291E-17 0.50516E-17 0 0 16 -0.33296E-05 0.82102E-18 -0.33296E-05 0.82102E-18 0 0 17 0.41754E-17 0.18206E-17 0.41754E-17 0.18206E-17 0 0 18 -0.27591E-04 0.00000E+00 -0.27591E-04 0.00000E+00 0 0 19 -0.50700E-17 0.28867E-17 -0.50700E-17 0.28867E-17 0 0 20 -0.31316E-05 -0.12184E-16 -0.31316E-05 -0.12184E-16 0 0 21 -0.14395E-17 -0.16056E-17 -0.14395E-17 -0.16056E-17 0 0 22 0.31026E-04 -0.19798E-17 0.31026E-04 -0.19798E-17 0 0 23 0.10977E-17 0.44867E-17 0.10977E-17 0.44867E-17 0 0 24 -0.80198E-05 -0.21115E-16 -0.80198E-05 -0.21115E-16 0 0 25 -0.67400E-17 -0.10409E-17 -0.67400E-17 -0.10409E-17 0 0 26 -0.16561E-04 0.81910E-17 -0.16561E-04 0.81910E-17 0 0 27 0.21411E-17 -0.41597E-17 0.21411E-17 -0.41597E-17 0 0 28 0.12694E-04 -0.19396E-16 0.12694E-04 -0.19396E-16 0 0 29 -0.33400E-17 -0.10971E-17 -0.33400E-17 -0.10971E-17 0 0 30 0.89037E-05 0.55379E-17 0.89037E-05 0.55379E-17 0 0 31 0.13187E-17 -0.16302E-17 0.13187E-17 -0.16302E-17 0 0 32 -0.15486E-04 0.42543E-17 -0.15486E-04 0.42543E-17 0 0 33 0.27810E-17 -0.83111E-18 0.27810E-17 -0.83111E-18 0 0 34 -0.30832E-05 -0.72005E-17 -0.30832E-05 -0.72005E-17 0 0 35 0.15691E-17 -0.48970E-17 0.15691E-17 -0.48970E-17 0 0 36 0.16634E-04 0.00000E+00 0.16634E-04 0.00000E+00 0 0 37 0.15691E-17 0.48970E-17 0.15691E-17 0.48970E-17 0 0 38 -0.30832E-05 0.70817E-17 -0.30832E-05 0.70817E-17 0 0 39 0.27810E-17 0.83111E-18 0.27810E-17 0.83111E-18 0 0 40 -0.15486E-04 -0.41500E-17 -0.15486E-04 -0.41500E-17 0 0 41 0.13187E-17 0.16302E-17 0.13187E-17 0.16302E-17 0 0 42 0.89037E-05 -0.55284E-17 0.89037E-05 -0.55284E-17 0 0 43 -0.33400E-17 0.10971E-17 -0.33400E-17 0.10971E-17 0 0 44 0.12694E-04 0.18952E-16 0.12694E-04 0.18952E-16 0 0 45 0.21411E-17 0.41597E-17 0.21411E-17 0.41597E-17 0 0 46 -0.16561E-04 -0.84024E-17 -0.16561E-04 -0.84024E-17 0 0 47 -0.67400E-17 0.10409E-17 -0.67400E-17 0.10409E-17 0 0 48 -0.80198E-05 0.21162E-16 -0.80198E-05 0.21162E-16 0 0 49 0.10977E-17 -0.44867E-17 0.10977E-17 -0.44867E-17 0 0 50 0.31026E-04 0.19651E-17 0.31026E-04 0.19651E-17 0 0 51 -0.14395E-17 0.16056E-17 -0.14395E-17 0.16056E-17 0 0 52 -0.31316E-05 0.13005E-16 -0.31316E-05 0.13005E-16 0 0 53 -0.50700E-17 -0.28867E-17 -0.50700E-17 -0.28867E-17 0 0 54 -0.27591E-04 0.00000E+00 -0.27591E-04 0.00000E+00 0 0 55 0.41754E-17 -0.18206E-17 0.41754E-17 -0.18206E-17 0 0 56 -0.33296E-05 -0.60918E-18 -0.33296E-05 -0.60918E-18 0 0 57 0.45291E-17 -0.50516E-17 0.45291E-17 -0.50516E-17 0 0 58 -0.61040E-04 0.80716E-17 -0.61040E-04 0.80716E-17 0 0 59 -0.39047E-17 0.32254E-17 -0.39047E-17 0.32254E-17 0 0 60 0.12741E-03 -0.21039E-16 0.12741E-03 -0.21039E-16 0 0 61 0.20865E-17 0.22039E-18 0.20865E-17 0.22039E-18 0 0 62 0.10692E-03 0.65247E-18 0.10692E-03 0.65247E-18 0 0 63 0.12479E-16 -0.71369E-18 0.12479E-16 -0.71369E-18 0 0 64 0.28591E-03 0.42475E-17 0.28591E-03 0.42475E-17 0 0 65 -0.10912E-16 0.36102E-17 -0.10912E-16 0.36102E-17 0 0 66 0.42982E-03 -0.13984E-16 0.42982E-03 -0.13984E-16 0 0 67 -0.79209E-18 0.30771E-17 -0.79209E-18 0.30771E-17 0 0 68 -0.53958E-02 -0.48929E-17 -0.53958E-02 -0.48929E-17 0 0 69 0.87496E-17 0.26149E-17 0.87496E-17 0.26149E-17 0 0 70 0.70739E-02 0.10061E-16 0.70739E-02 0.10061E-16 0 0 71 -0.87288E-17 -0.36356E-17 -0.87288E-17 -0.36356E-17 v-mean, v0,u0 (1.891860240364008E-002,-7.581818206713573E-018) (6.767422901980654E-003,-7.581818206713573E-018) (284.627769392344,0.000000000000000E+000) (-1.215117950165943E-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 : -527.703532 1874.876627 SPHERE CHARGE L= 1 : 0.000818 0.000685 SPHERE CHARGE L= 2 : 0.000268 0.000108 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001147 0.001010 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000037 -0.003653 SPHERE CHARGE L= 4 : 0.000034 0.000012 SPHERE CHARGE L= 4 : 0.000130 -0.002321 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= -527.699770 SPHERE= 2 Fe1 L= 0 : -527.703532 1874.876627 SPHERE CHARGE L= 1 : 0.000818 0.000685 SPHERE CHARGE L= 2 : 0.000268 0.000108 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001147 0.001010 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000037 -0.003653 SPHERE CHARGE L= 4 : 0.000034 0.000012 SPHERE CHARGE L= 4 : 0.000130 -0.002321 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= -527.699770 SPHERE= 3 Fe1 L= 0 : -527.703532 1874.876627 SPHERE CHARGE L= 1 : 0.000818 0.000685 SPHERE CHARGE L= 2 : 0.000268 0.000108 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001147 0.001010 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000037 -0.003653 SPHERE CHARGE L= 4 : 0.000034 0.000012 SPHERE CHARGE L= 4 : 0.000130 -0.002321 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= -527.699770 SPHERE= 4 Fe1 L= 0 : -527.703532 1874.876627 SPHERE CHARGE L= 1 : 0.000818 0.000685 SPHERE CHARGE L= 2 : 0.000268 0.000108 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001147 0.001010 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000037 -0.003653 SPHERE CHARGE L= 4 : 0.000034 0.000012 SPHERE CHARGE L= 4 : 0.000130 -0.002321 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= -527.699770 SPHERE= 5 Si2 L= 0 : -125.108950 391.686841 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000416 -0.000957 SPHERE CHARGE L= 3 : 0.000106 -0.000018 SPHERE CHARGE L= 3 : 0.000131 -0.000591 SPHERE CHARGE L= 3 : 0.000037 -0.000110 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= -125.108244 SPHERE= 6 Si2 L= 0 : -125.108950 391.686841 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000416 -0.000957 SPHERE CHARGE L= 3 : 0.000106 -0.000018 SPHERE CHARGE L= 3 : 0.000131 -0.000591 SPHERE CHARGE L= 3 : 0.000037 -0.000110 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= -125.108244 SPHERE= 7 Si2 L= 0 : -125.108950 391.686841 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000416 -0.000957 SPHERE CHARGE L= 3 : 0.000106 -0.000018 SPHERE CHARGE L= 3 : 0.000131 -0.000591 SPHERE CHARGE L= 3 : 0.000037 -0.000110 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= -125.108244 SPHERE= 8 Si2 L= 0 : -125.108950 391.686841 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000416 -0.000957 SPHERE CHARGE L= 3 : 0.000106 -0.000018 SPHERE CHARGE L= 3 : 0.000131 -0.000591 SPHERE CHARGE L= 3 : 0.000037 -0.000110 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= -125.108244 PLANE WAVE CONTRIBUTION TOTAL= -0.963098 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -39.936949 SPHERE 2 Si2 = -35.672343 -------------------------------------------------------------------------------- TOTAL VALUE = -2687.804446 (H) :DEN : DENSITY INTEGRALS = -5375.608893 :DEN : DENSITY INTEGRALS = -5375.608893 (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 -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14055 0.96536 -0.82482 v5,v5c,v5x 0.14055 0.96536 -0.82482 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 2.8 100. PERCENT TIME MULTIPOLMOMENTS: 0.1 2. PERCENT TIME COULOMB POT INT: 0.1 2. PERCENT TIME COULOMB POT RMT: 0.1 2. PERCENT TIME COULOMB POT SPH: 0.1 3. PERCENT TIME XCPOT SPHERES : 1.5 53. PERCENT TIME XCPOT INTERST : 0.9 32. PERCENT TIME TOTAL ENERGY : 0.1 3. PERCENT TIME REAN0, REAN3 : 0.09 0.00 TIME REANALYSE : 0.1 3. PERCENT