-------------------------------------------------- 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 = 723 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 = 0.285146363 0.000000000 L= 1 M= 0 SPHERE MM = 0.063113012 0.000000000 L= 2 M= 0 SPHERE MM = -0.053915864 0.000000000 L= 3 M= 0 SPHERE MM = 0.020820376 0.000000000 L= 3 M= 3 SPHERE MM = 0.185716743 0.144184099 L= 4 M= 0 SPHERE MM = -0.328522042 0.000000000 L= 4 M= 3 SPHERE MM = -0.055188374 -0.235927517 L= 5 M= 0 SPHERE MM = 0.555086411 0.000000000 L= 5 M= 3 SPHERE MM = -0.009875932 -0.145302243 L= 6 M= 0 SPHERE MM = -0.175828411 0.000000000 L= 6 M= 3 SPHERE MM = 0.253569760 0.029512263 L= 6 M= 6 SPHERE MM = -0.044695087 -0.145268154 L= 3 M=-3 SPHERE MM = -0.185716743 0.144184099 L= 4 M=-3 SPHERE MM = 0.055188374 -0.235927517 L= 5 M=-3 SPHERE MM = 0.009875932 -0.145302243 L= 6 M=-3 SPHERE MM = -0.253569760 0.029512263 L= 6 M=-6 SPHERE MM = -0.044695087 0.145268154 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.364 0.864 0.636 L= 0 M= 0 SPHERE MM = 0.610204276 0.000000000 L= 1 M= 0 SPHERE MM = 0.014947628 0.000000000 L= 2 M= 0 SPHERE MM = -0.101780715 0.000000000 L= 3 M= 0 SPHERE MM = -0.063604265 0.000000000 L= 3 M= 3 SPHERE MM = -0.084074677 -0.039024768 L= 4 M= 0 SPHERE MM = 0.031392477 0.000000000 L= 4 M= 3 SPHERE MM = 0.011274964 -0.011159105 L= 5 M= 0 SPHERE MM = -0.068085569 0.000000000 L= 5 M= 3 SPHERE MM = -0.020657773 0.021651858 L= 6 M= 0 SPHERE MM = -0.037495402 0.000000000 L= 6 M= 3 SPHERE MM = 0.047237807 -0.004361461 L= 6 M= 6 SPHERE MM = -0.006326685 -0.003451963 L= 3 M=-3 SPHERE MM = 0.084074677 -0.039024768 L= 4 M=-3 SPHERE MM = -0.011274964 -0.011159105 L= 5 M=-3 SPHERE MM = 0.020657773 0.021651858 L= 6 M=-3 SPHERE MM = -0.047237807 -0.004361461 L= 6 M=-6 SPHERE MM = -0.006326685 0.003451963 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.764294168 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.063861353 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.067777707 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.020164399 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.179914481 -0.141329421 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.208305157 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.061666434 0.169202744 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.532160245 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.006745695 0.139103900 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.171120756 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.245692752 -0.028121319 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.041866372 0.141286209 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.179914481 -0.141329421 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.061666434 0.169202744 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.006745695 0.139103900 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.245692752 -0.028121319 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.041866372 -0.141286209 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.585292779 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.016184801 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.103992494 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.062745980 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.084403007 0.038871556 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.031925208 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.010767696 0.011280873 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.066458757 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.019941601 -0.021512502 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.037407642 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.047161807 0.004254543 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.006365051 0.003463212 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.084403007 0.038871556 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.010767696 0.011280873 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.019941601 -0.021512502 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.047161807 0.004254543 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.006365051 -0.003463212 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.049440531 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.000748340 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.013861843 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.000655978 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.005802261 0.002854678 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.120216885 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.006478060 -0.066724773 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.022926166 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.003130237 -0.006198343 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.004707655 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.007877008 0.001390944 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.002828715 -0.003981945 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.005802261 0.002854678 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.006478060 -0.066724773 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.003130237 -0.006198343 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.007877008 0.001390944 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.002828715 0.003981945 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.195497055 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.001237174 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.002211779 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.000858285 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.000328330 -0.000153212 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000532731 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.000507267 0.000121768 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.001626812 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.000716172 0.000139355 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000087760 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.000076000 -0.000106918 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = 0.000038366 0.000011249 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.000328330 -0.000153212 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.000507267 0.000121768 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.000716172 0.000139355 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.000076000 -0.000106918 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = 0.000038366 -0.000011249 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 = 0.64203E+00 :EFG001: EFG = 2.87152 *10**21 V / m**2 V20 TOT/SRF= 2.48681 0.10909 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 -1.43576 0.00000 0.00000 -1.43576 0.00000 0.00000 0.00000 -1.43576 0.00000 0.00000 -1.43576 0.00000 0.00000 0.00000 2.87152 0.00000 0.00000 2.87152 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 = 0.38501E+00 :EFG002: EFG = -3.06960 *10**21 V / m**2 V20 TOT/SRF= -2.65835 0.05514 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 1.53480 0.00000 0.00000 1.53480 0.00000 0.00000 0.00000 1.53480 0.00000 0.00000 1.53480 0.00000 0.00000 0.00000 -3.06960 0.00000 0.00000 -3.06960 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 -0.86574 -0.86380 -0.00194 4 -0.87975 -0.87834 -0.00141 6 -0.89195 -0.89161 -0.00034 8 -0.89993 -0.90064 0.00071 10 -0.90215 -0.90330 0.00115 12 -0.89828 -0.89906 0.00078 14 -0.88940 -0.88938 -0.00002 16 -0.87797 -0.87735 -0.00062 18 -0.86716 -0.86642 -0.00074 20 -0.85927 -0.85875 -0.00052 22 -0.85438 -0.85419 -0.00019 24 -0.85070 -0.85089 0.00019 26 -0.84650 -0.84706 0.00055 28 -0.84164 -0.84245 0.00082 30 -0.83759 -0.83840 0.00082 32 -0.83635 -0.83674 0.00039 34 -0.83939 -0.83895 -0.00043 36 -0.84714 -0.84579 -0.00136 38 -0.81929 -0.81695 -0.00234 40 -0.84749 -0.84499 -0.00250 42 -0.87780 -0.87652 -0.00128 44 -0.90213 -0.90330 0.00117 46 -0.91445 -0.91815 0.00370 48 -0.91256 -0.91688 0.00431 50 -0.89771 -0.90029 0.00258 52 -0.87447 -0.87510 0.00063 54 -0.85295 -0.85323 0.00028 56 -0.84648 -0.84665 0.00017 58 -0.85813 -0.85743 -0.00070 60 -0.87401 -0.87261 -0.00140 62 -0.87557 -0.87429 -0.00128 64 -0.85810 -0.85745 -0.00065 66 -0.83221 -0.83316 0.00095 68 -0.81110 -0.81311 0.00201 70 -0.79906 -0.80051 0.00145 72 -0.79708 -0.79702 -0.00006 74 -0.80850 -0.80675 -0.00174 76 -0.78350 -0.78455 0.00105 78 -0.81751 -0.81860 0.00109 80 -0.85157 -0.85042 -0.00114 82 -0.87296 -0.87090 -0.00206 84 -0.87539 -0.87287 -0.00252 86 -0.86307 -0.85988 -0.00319 88 -0.84314 -0.84072 -0.00242 90 -0.82432 -0.82420 -0.00011 92 -0.82275 -0.82411 0.00136 94 -0.85475 -0.85361 -0.00114 96 -0.90495 -0.90327 -0.00168 98 -0.93060 -0.93260 0.00200 100 -0.91113 -0.91030 -0.00082 102 -0.86090 -0.85925 -0.00165 104 -0.82036 -0.82174 0.00137 106 -0.79768 -0.79840 0.00072 108 -0.77292 -0.77249 -0.00043 110 -0.75685 -0.75729 0.00045 112 -0.75040 -0.74935 -0.00105 114 -0.77640 -0.77858 0.00219 116 -0.80351 -0.80547 0.00197 118 -0.82806 -0.82745 -0.00061 120 -0.82388 -0.82500 0.00111 122 -0.79680 -0.79836 0.00157 124 -0.77825 -0.77745 -0.00081 126 -0.77943 -0.77766 -0.00177 128 -0.79325 -0.79428 0.00103 130 -0.82517 -0.82632 0.00115 132 -0.88227 -0.88044 -0.00183 134 -0.93480 -0.93772 0.00292 136 -0.93850 -0.94223 0.00373 138 -0.88848 -0.88634 -0.00215 140 -0.84336 -0.84368 0.00032 142 -0.83708 -0.83748 0.00041 144 -0.81029 -0.80751 -0.00279 146 -0.75286 -0.75395 0.00110 148 -0.73837 -0.73920 0.00083 150 -0.78638 -0.78210 -0.00429 152 -0.79621 -0.79726 0.00105 154 -0.82192 -0.82022 -0.00170 156 -0.83554 -0.83521 -0.00033 158 -0.80045 -0.80155 0.00110 160 -0.74827 -0.75184 0.00358 162 -0.73851 -0.74067 0.00215 164 -0.77197 -0.77199 0.00002 166 -0.81267 -0.81380 0.00113 168 -0.84304 -0.84394 0.00091 170 -0.87769 -0.87612 -0.00157 172 -0.90398 -0.90227 -0.00171 174 -0.88346 -0.88189 -0.00157 176 -0.85356 -0.85344 -0.00012 178 -0.87690 -0.87690 0.00000 180 -0.88098 -0.88144 0.00046 182 -0.81286 -0.80943 -0.00343 184 -0.74971 -0.75466 0.00495 186 -0.81780 -0.81514 -0.00266 188 -0.81707 -0.81875 0.00168 190 -0.81546 -0.81554 0.00008 192 -0.84462 -0.84399 -0.00063 194 -0.84338 -0.84494 0.00156 196 -0.79740 -0.79244 -0.00496 198 -0.75359 -0.75094 -0.00266 200 -0.76773 -0.76841 0.00068 202 -0.82937 -0.82682 -0.00255 204 -0.86659 -0.86526 -0.00133 206 -0.85845 -0.85796 -0.00049 208 -0.84531 -0.84536 0.00005 210 -0.84023 -0.84008 -0.00015 212 -0.83486 -0.83620 0.00134 214 -0.87519 -0.87410 -0.00109 216 -0.91619 -0.92066 0.00447 218 -0.88142 -0.87943 -0.00198 220 -0.80118 -0.80407 0.00289 222 -0.80290 -0.80143 -0.00147 224 -0.84460 -0.84711 0.00251 226 -0.81352 -0.81508 0.00156 228 -0.81333 -0.81136 -0.00198 230 -0.83544 -0.83605 0.00061 232 -0.82373 -0.82521 0.00149 234 -0.78883 -0.78702 -0.00181 236 -0.77748 -0.78027 0.00279 238 -0.83111 -0.83041 -0.00069 240 -0.89635 -0.89666 0.00031 242 -0.90541 -0.90763 0.00222 244 -0.86050 -0.86081 0.00032 246 -0.81452 -0.81573 0.00121 248 -0.79979 -0.80162 0.00183 250 -0.83018 -0.82917 -0.00101 252 -0.88533 -0.88434 -0.00099 254 -0.89195 -0.89152 -0.00043 256 -0.84238 -0.84140 -0.00099 258 -0.82678 -0.82714 0.00036 260 -0.84503 -0.84449 -0.00054 262 -0.82331 -0.82110 -0.00221 264 -0.79033 -0.79059 0.00026 266 -0.79703 -0.79715 0.00012 268 -0.81220 -0.81421 0.00201 270 -0.80691 -0.80824 0.00134 272 -0.79602 -0.79747 0.00145 274 -0.81665 -0.81810 0.00145 276 -0.87450 -0.87296 -0.00154 278 -0.90981 -0.91252 0.00270 280 -0.88902 -0.89012 0.00110 282 -0.82988 -0.82771 -0.00216 284 -0.78127 -0.78028 -0.00099 286 -0.77645 -0.77640 -0.00005 288 -0.81178 -0.80985 -0.00193 290 -0.83890 -0.83815 -0.00075 292 -0.83028 -0.83036 0.00008 294 -0.82387 -0.82267 -0.00120 296 -0.84128 -0.84028 -0.00100 298 -0.81749 -0.81665 -0.00084 300 -0.80161 -0.80195 0.00035 302 -0.79952 -0.79883 -0.00068 304 -0.81537 -0.81326 -0.00211 306 -0.82651 -0.82474 -0.00177 308 -0.82460 -0.82281 -0.00179 310 -0.82192 -0.82070 -0.00122 312 -0.83455 -0.83388 -0.00067 314 -0.85574 -0.85362 -0.00212 316 -0.85449 -0.85090 -0.00359 318 -0.81852 -0.81459 -0.00393 320 -0.76965 -0.76893 -0.00072 322 -0.74388 -0.74537 0.00148 324 -0.75250 -0.75336 0.00087 326 -0.77437 -0.77630 0.00192 328 -0.78817 -0.79159 0.00342 330 -0.79763 -0.79927 0.00164 332 -0.81252 -0.81177 -0.00075 334 -0.81174 -0.81406 0.00232 336 -0.81788 -0.82048 0.00259 338 -0.82591 -0.82727 0.00136 340 -0.83744 -0.83762 0.00018 342 -0.84668 -0.84705 0.00037 344 -0.84799 -0.84838 0.00040 346 -0.84100 -0.84066 -0.00034 348 -0.82941 -0.82938 -0.00003 350 -0.81659 -0.81845 0.00186 352 -0.80160 -0.80492 0.00332 354 -0.78011 -0.78447 0.00437 356 -0.75519 -0.76050 0.00532 358 -0.73971 -0.74351 0.00380 360 -0.74148 -0.74131 -0.00017 362 -0.75476 -0.75226 -0.00250 364 -0.77025 -0.76833 -0.00191 366 -0.78411 -0.78361 -0.00050 368 -0.79683 -0.79748 0.00064 370 -0.80769 -0.80949 0.00179 372 -0.82570 -0.82633 0.00063 374 -0.83299 -0.83450 0.00151 376 -0.83907 -0.84103 0.00196 378 -0.84290 -0.84491 0.00201 380 -0.84334 -0.84495 0.00161 382 -0.83971 -0.84048 0.00078 384 -0.83207 -0.83195 -0.00012 386 -0.82123 -0.82062 -0.00061 388 -0.80856 -0.80797 -0.00059 390 -0.79595 -0.79544 -0.00050 392 -0.78554 -0.78457 -0.00097 394 -0.77934 -0.77708 -0.00226 396 -0.77834 -0.77434 -0.00400 398 -0.78197 -0.77662 -0.00535 400 -0.78863 -0.78300 -0.00563 402 -0.79672 -0.79193 -0.00480 404 -0.80523 -0.80198 -0.00326 406 -0.81367 -0.81215 -0.00152 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.18858E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.260 and MAX DIFF: 0.18858E-02 0.56429E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.87234 -0.87206 -0.00028 4 -0.86193 -0.86136 -0.00057 6 -0.85389 -0.85312 -0.00076 8 -0.84960 -0.84874 -0.00086 10 -0.84966 -0.84881 -0.00084 12 -0.85356 -0.85288 -0.00068 14 -0.86008 -0.85967 -0.00041 16 -0.86791 -0.86775 -0.00016 18 -0.87609 -0.87607 -0.00002 20 -0.88414 -0.88415 0.00001 22 -0.89189 -0.89189 0.00000 24 -0.89905 -0.89909 0.00004 26 -0.90494 -0.90511 0.00017 28 -0.90852 -0.90890 0.00038 30 -0.90883 -0.90941 0.00058 32 -0.90541 -0.90605 0.00065 34 -0.89848 -0.89901 0.00053 36 -0.88891 -0.88916 0.00025 38 -0.86660 -0.86655 -0.00005 40 -0.84539 -0.84523 -0.00016 42 -0.82383 -0.82396 0.00013 44 -0.80809 -0.80854 0.00045 46 -0.80510 -0.80510 0.00000 48 -0.81539 -0.81483 -0.00056 50 -0.83311 -0.83282 -0.00029 52 -0.85196 -0.85228 0.00031 54 -0.86780 -0.86836 0.00056 56 -0.87875 -0.87924 0.00049 58 -0.88608 -0.88638 0.00030 60 -0.89349 -0.89348 0.00000 62 -0.90303 -0.90272 -0.00031 64 -0.91272 -0.91236 -0.00036 66 -0.91852 -0.91845 -0.00007 68 -0.91732 -0.91765 0.00033 70 -0.90853 -0.90900 0.00047 72 -0.89407 -0.89439 0.00031 74 -0.87636 -0.87642 0.00006 76 -0.85693 -0.85697 0.00004 78 -0.83201 -0.83186 -0.00014 80 -0.80217 -0.80261 0.00044 82 -0.78404 -0.78508 0.00105 84 -0.79052 -0.79080 0.00028 86 -0.81569 -0.81558 -0.00011 88 -0.84599 -0.84618 0.00019 90 -0.87356 -0.87365 0.00009 92 -0.89205 -0.89182 -0.00023 94 -0.89546 -0.89521 -0.00025 96 -0.88933 -0.88950 0.00017 98 -0.88779 -0.88795 0.00016 100 -0.89375 -0.89363 -0.00011 102 -0.90022 -0.89978 -0.00044 104 -0.90173 -0.90125 -0.00048 106 -0.89655 -0.89624 -0.00031 108 -0.88683 -0.88655 -0.00028 110 -0.87686 -0.87672 -0.00014 112 -0.87178 -0.87178 0.00000 114 -0.86111 -0.86102 -0.00009 116 -0.83398 -0.83349 -0.00049 118 -0.80612 -0.80539 -0.00072 120 -0.79722 -0.79688 -0.00034 122 -0.81498 -0.81483 -0.00015 124 -0.84401 -0.84423 0.00022 126 -0.87335 -0.87320 -0.00015 128 -0.90216 -0.90195 -0.00021 130 -0.91661 -0.91637 -0.00024 132 -0.90478 -0.90431 -0.00048 134 -0.88745 -0.88759 0.00015 136 -0.88628 -0.88647 0.00019 138 -0.88847 -0.88872 0.00025 140 -0.88149 -0.88189 0.00040 142 -0.87001 -0.87033 0.00031 144 -0.86114 -0.86123 0.00009 146 -0.86169 -0.86178 0.00008 148 -0.87003 -0.87003 -0.00001 150 -0.87300 -0.87300 0.00000 152 -0.86394 -0.86438 0.00044 154 -0.84632 -0.84671 0.00039 156 -0.83129 -0.83107 -0.00022 158 -0.83374 -0.83371 -0.00003 160 -0.85333 -0.85323 -0.00010 162 -0.86888 -0.86887 -0.00001 164 -0.88566 -0.88555 -0.00011 166 -0.90860 -0.90934 0.00074 168 -0.91168 -0.91186 0.00019 170 -0.89299 -0.89301 0.00002 172 -0.89127 -0.89131 0.00004 174 -0.90316 -0.90279 -0.00037 176 -0.89208 -0.89210 0.00002 178 -0.85955 -0.85973 0.00018 180 -0.83128 -0.83118 -0.00010 182 -0.82644 -0.82656 0.00012 184 -0.84805 -0.84796 -0.00010 186 -0.86153 -0.86198 0.00045 188 -0.87783 -0.87754 -0.00029 190 -0.88248 -0.88259 0.00011 192 -0.87502 -0.87527 0.00025 194 -0.86151 -0.86203 0.00051 196 -0.86516 -0.86538 0.00021 198 -0.87253 -0.87249 -0.00004 200 -0.86565 -0.86571 0.00007 202 -0.86847 -0.86841 -0.00006 204 -0.88217 -0.88202 -0.00015 206 -0.88136 -0.88147 0.00011 208 -0.88501 -0.88529 0.00027 210 -0.91060 -0.91003 -0.00058 212 -0.91533 -0.91578 0.00045 214 -0.87712 -0.87678 -0.00035 216 -0.82292 -0.82221 -0.00071 218 -0.79334 -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 -0.91807 -0.91799 -0.00008 230 -0.89928 -0.89881 -0.00046 232 -0.87717 -0.87694 -0.00024 234 -0.87166 -0.87172 0.00006 236 -0.85784 -0.85770 -0.00013 238 -0.83306 -0.83309 0.00003 240 -0.82914 -0.82880 -0.00034 242 -0.84334 -0.84265 -0.00069 244 -0.86069 -0.86119 0.00050 246 -0.89075 -0.89050 -0.00024 248 -0.91204 -0.91226 0.00023 250 -0.89245 -0.89289 0.00044 252 -0.84031 -0.83984 -0.00047 254 -0.79283 -0.79403 0.00120 256 -0.78866 -0.78870 0.00004 258 -0.82260 -0.82224 -0.00036 260 -0.87477 -0.87501 0.00024 262 -0.91445 -0.91430 -0.00016 264 -0.93954 -0.94042 0.00089 266 -0.93308 -0.93343 0.00035 268 -0.90133 -0.90057 -0.00075 270 -0.87267 -0.87297 0.00030 272 -0.85166 -0.85188 0.00022 274 -0.82121 -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 -0.85682 -0.85700 0.00018 284 -0.88402 -0.88374 -0.00028 286 -0.88647 -0.88643 -0.00004 288 -0.86080 -0.86074 -0.00005 290 -0.82606 -0.82618 0.00011 292 -0.80918 -0.80882 -0.00036 294 -0.82188 -0.82130 -0.00058 296 -0.85480 -0.85511 0.00030 298 -0.89756 -0.89734 -0.00022 300 -0.92480 -0.92469 -0.00011 302 -0.93303 -0.93345 0.00042 304 -0.91603 -0.91593 -0.00011 306 -0.88515 -0.88532 0.00017 308 -0.85490 -0.85548 0.00058 310 -0.82560 -0.82513 -0.00047 312 -0.79703 -0.79658 -0.00044 314 -0.78486 -0.78533 0.00046 316 -0.79898 -0.79900 0.00002 318 -0.82730 -0.82743 0.00013 320 -0.85487 -0.85505 0.00017 322 -0.87067 -0.87060 -0.00007 324 -0.87030 -0.87033 0.00003 326 -0.85933 -0.85935 0.00002 328 -0.84827 -0.84796 -0.00031 330 -0.84589 -0.84588 -0.00001 332 -0.85710 -0.85780 0.00070 334 -0.88087 -0.88060 -0.00027 336 -0.89369 -0.89291 -0.00078 338 -0.90195 -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 -0.82166 -0.82120 -0.00046 350 -0.80942 -0.80892 -0.00050 352 -0.81011 -0.80977 -0.00034 354 -0.82310 -0.82289 -0.00022 356 -0.84163 -0.84155 -0.00007 358 -0.85836 -0.85832 -0.00003 360 -0.86892 -0.86886 -0.00005 362 -0.87262 -0.87258 -0.00003 364 -0.87150 -0.87149 -0.00001 366 -0.86897 -0.86907 0.00010 368 -0.86910 -0.86935 0.00025 370 -0.87535 -0.87537 0.00002 372 -0.87391 -0.87389 -0.00003 374 -0.87433 -0.87436 0.00002 376 -0.87286 -0.87303 0.00017 378 -0.86878 -0.86914 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 -0.84126 -0.84147 0.00021 390 -0.84355 -0.84367 0.00013 392 -0.84880 -0.84888 0.00008 394 -0.85542 -0.85549 0.00007 396 -0.86175 -0.86181 0.00007 398 -0.86660 -0.86667 0.00007 400 -0.86959 -0.86966 0.00007 402 -0.87100 -0.87108 0.00007 404 -0.87164 -0.87170 0.00006 406 -0.87232 -0.87234 0.00002 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.36112E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.000 and MAX DIFF: 0.36112E-03 0.11978E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.84023E+00 0.00000E+00 -0.84023E+00 0.00000E+00 0 0 1 0.28202E-17 -0.50835E-17 0.28202E-17 -0.50835E-17 0 0 2 0.70729E-02 -0.39329E-17 0.70729E-02 -0.39329E-17 0 0 3 0.33286E-17 -0.20844E-17 0.33286E-17 -0.20844E-17 0 0 4 -0.53951E-02 -0.11335E-16 -0.53951E-02 -0.11335E-16 0 0 5 -0.53587E-17 0.23282E-17 -0.53587E-17 0.23282E-17 0 0 6 0.42982E-03 -0.80145E-17 0.42982E-03 -0.80145E-17 0 0 7 0.49484E-17 -0.37939E-17 0.49484E-17 -0.37939E-17 0 0 8 0.28586E-03 0.58179E-17 0.28586E-03 0.58179E-17 0 0 9 -0.24367E-17 0.24367E-17 -0.24367E-17 0.24367E-17 0 0 10 0.10689E-03 -0.12581E-16 0.10689E-03 -0.12581E-16 0 0 11 -0.33532E-17 0.27171E-18 -0.33532E-17 0.27171E-18 0 0 12 0.12737E-03 0.83904E-17 0.12737E-03 0.83904E-17 0 0 13 -0.35436E-17 -0.75217E-17 -0.35436E-17 -0.75217E-17 0 0 14 -0.61031E-04 0.24119E-17 -0.61031E-04 0.24119E-17 0 0 15 -0.89190E-18 -0.10099E-16 -0.89190E-18 -0.10099E-16 0 0 16 -0.33298E-05 -0.21731E-18 -0.33298E-05 -0.21731E-18 0 0 17 0.15026E-17 -0.34098E-17 0.15026E-17 -0.34098E-17 0 0 18 -0.27590E-04 0.00000E+00 -0.27590E-04 0.00000E+00 0 0 19 -0.68207E-18 -0.13023E-16 -0.68207E-18 -0.13023E-16 0 0 20 -0.31325E-05 0.11639E-16 -0.31325E-05 0.11639E-16 0 0 21 -0.89190E-18 -0.10577E-16 -0.89190E-18 -0.10577E-16 0 0 22 0.31030E-04 -0.93548E-17 0.31030E-04 -0.93548E-17 0 0 23 0.46097E-17 0.13105E-16 0.46097E-17 0.13105E-16 0 0 24 -0.80208E-05 -0.47592E-20 -0.80208E-05 -0.47592E-20 0 0 25 0.48002E-17 -0.88440E-17 0.48002E-17 -0.88440E-17 0 0 26 -0.16567E-04 0.18358E-16 -0.16567E-04 0.18358E-16 0 0 27 -0.24367E-17 -0.24367E-17 -0.24367E-17 -0.24367E-17 0 0 28 0.12698E-04 -0.15151E-16 0.12698E-04 -0.15151E-16 0 0 29 0.27637E-17 -0.11892E-16 0.27637E-17 -0.11892E-16 0 0 30 0.89064E-05 -0.16391E-16 0.89064E-05 -0.16391E-16 0 0 31 -0.31740E-17 -0.68593E-17 -0.31740E-17 -0.68593E-17 0 0 32 -0.15490E-04 0.70426E-17 -0.15490E-04 0.70426E-17 0 0 33 0.33286E-17 0.22761E-16 0.33286E-17 0.22761E-16 0 0 34 -0.30839E-05 -0.10733E-16 -0.30839E-05 -0.10733E-16 0 0 35 -0.53332E-17 0.51172E-17 -0.53332E-17 0.51172E-17 0 0 36 0.16638E-04 0.00000E+00 0.16638E-04 0.00000E+00 0 0 37 -0.53332E-17 -0.51172E-17 -0.53332E-17 -0.51172E-17 0 0 38 -0.30839E-05 0.10763E-16 -0.30839E-05 0.10763E-16 0 0 39 0.33286E-17 -0.22761E-16 0.33286E-17 -0.22761E-16 0 0 40 -0.15490E-04 -0.73749E-17 -0.15490E-04 -0.73749E-17 0 0 41 -0.31740E-17 0.68593E-17 -0.31740E-17 0.68593E-17 0 0 42 0.89064E-05 0.16400E-16 0.89064E-05 0.16400E-16 0 0 43 0.27637E-17 0.11892E-16 0.27637E-17 0.11892E-16 0 0 44 0.12698E-04 0.15346E-16 0.12698E-04 0.15346E-16 0 0 45 -0.24367E-17 0.24367E-17 -0.24367E-17 0.24367E-17 0 0 46 -0.16567E-04 -0.18483E-16 -0.16567E-04 -0.18483E-16 0 0 47 0.48002E-17 0.88440E-17 0.48002E-17 0.88440E-17 0 0 48 -0.80208E-05 0.52351E-19 -0.80208E-05 0.52351E-19 0 0 49 0.46097E-17 -0.13105E-16 0.46097E-17 -0.13105E-16 0 0 50 0.31030E-04 0.91128E-17 0.31030E-04 0.91128E-17 0 0 51 -0.89190E-18 0.10577E-16 -0.89190E-18 0.10577E-16 0 0 52 -0.31325E-05 -0.11182E-16 -0.31325E-05 -0.11182E-16 0 0 53 -0.68207E-18 0.13023E-16 -0.68207E-18 0.13023E-16 0 0 54 -0.27590E-04 0.00000E+00 -0.27590E-04 0.00000E+00 0 0 55 0.15026E-17 0.34098E-17 0.15026E-17 0.34098E-17 0 0 56 -0.33298E-05 0.67400E-18 -0.33298E-05 0.67400E-18 0 0 57 -0.89190E-18 0.10099E-16 -0.89190E-18 0.10099E-16 0 0 58 -0.61031E-04 -0.29584E-17 -0.61031E-04 -0.29584E-17 0 0 59 -0.35436E-17 0.75217E-17 -0.35436E-17 0.75217E-17 0 0 60 0.12737E-03 -0.83809E-17 0.12737E-03 -0.83809E-17 0 0 61 -0.33532E-17 -0.27171E-18 -0.33532E-17 -0.27171E-18 0 0 62 0.10689E-03 0.11048E-16 0.10689E-03 0.11048E-16 0 0 63 -0.24367E-17 -0.24367E-17 -0.24367E-17 -0.24367E-17 0 0 64 0.28586E-03 -0.36911E-17 0.28586E-03 -0.36911E-17 0 0 65 0.49484E-17 0.37939E-17 0.49484E-17 0.37939E-17 0 0 66 0.42982E-03 0.79478E-17 0.42982E-03 0.79478E-17 0 0 67 -0.53587E-17 -0.23282E-17 -0.53587E-17 -0.23282E-17 0 0 68 -0.53951E-02 0.13011E-16 -0.53951E-02 0.13011E-16 0 0 69 0.33286E-17 0.20844E-17 0.33286E-17 0.20844E-17 0 0 70 0.70729E-02 0.17696E-17 0.70729E-02 0.17696E-17 0 0 71 0.28202E-17 0.50835E-17 0.28202E-17 0.50835E-17 v-mean, v0,u0 (1.892252454951860E-002,-7.557439370036037E-018) (6.770530423320454E-003,-7.557439370036037E-018) (284.627769392344,0.000000000000000E+000) (-1.215199412619815E-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 : -527.695285 1874.882633 SPHERE CHARGE L= 1 : 0.000818 0.000685 SPHERE CHARGE L= 2 : 0.000262 0.000094 SPHERE CHARGE L= 3 : 0.000012 0.000019 SPHERE CHARGE L= 3 : 0.001146 0.001010 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000035 -0.003705 SPHERE CHARGE L= 4 : 0.000034 0.000012 SPHERE CHARGE L= 4 : 0.000129 -0.002348 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= -527.691531 SPHERE= 2 Fe1 L= 0 : -527.695285 1874.882633 SPHERE CHARGE L= 1 : 0.000818 0.000685 SPHERE CHARGE L= 2 : 0.000262 0.000094 SPHERE CHARGE L= 3 : 0.000012 0.000019 SPHERE CHARGE L= 3 : 0.001146 0.001010 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000035 -0.003705 SPHERE CHARGE L= 4 : 0.000034 0.000012 SPHERE CHARGE L= 4 : 0.000129 -0.002348 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= -527.691531 SPHERE= 3 Fe1 L= 0 : -527.695285 1874.882633 SPHERE CHARGE L= 1 : 0.000818 0.000685 SPHERE CHARGE L= 2 : 0.000262 0.000094 SPHERE CHARGE L= 3 : 0.000012 0.000019 SPHERE CHARGE L= 3 : 0.001146 0.001010 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000035 -0.003705 SPHERE CHARGE L= 4 : 0.000034 0.000012 SPHERE CHARGE L= 4 : 0.000129 -0.002348 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= -527.691531 SPHERE= 4 Fe1 L= 0 : -527.695285 1874.882633 SPHERE CHARGE L= 1 : 0.000818 0.000685 SPHERE CHARGE L= 2 : 0.000262 0.000094 SPHERE CHARGE L= 3 : 0.000012 0.000019 SPHERE CHARGE L= 3 : 0.001146 0.001010 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000035 -0.003705 SPHERE CHARGE L= 4 : 0.000034 0.000012 SPHERE CHARGE L= 4 : 0.000129 -0.002348 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= -527.691531 SPHERE= 5 Si2 L= 0 : -125.109435 391.686015 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000416 -0.000956 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= -125.108728 SPHERE= 6 Si2 L= 0 : -125.109435 391.686015 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000416 -0.000956 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= -125.108728 SPHERE= 7 Si2 L= 0 : -125.109435 391.686015 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000416 -0.000956 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= -125.108728 SPHERE= 8 Si2 L= 0 : -125.109435 391.686015 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000416 -0.000956 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= -125.108728 PLANE WAVE CONTRIBUTION TOTAL= -0.963540 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -39.950510 SPHERE 2 Si2 = -35.673795 -------------------------------------------------------------------------------- TOTAL VALUE = -2687.788879 (H) :DEN : DENSITY INTEGRALS = -5375.577758 :DEN : DENSITY INTEGRALS = -5375.577758 (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 -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERY:v0,v0c,v0x -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERX:v0,v0c,v0x 0.14061 0.96546 -0.82485 v5,v5c,v5x 0.14061 0.96546 -0.82485 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 2.7 100. PERCENT TIME MULTIPOLMOMENTS: 0.1 3. PERCENT TIME COULOMB POT INT: 0.0 2. PERCENT TIME COULOMB POT RMT: 0.0 1. PERCENT TIME COULOMB POT SPH: 0.1 4. PERCENT TIME XCPOT SPHERES : 1.4 51. PERCENT TIME XCPOT INTERST : 0.9 33. PERCENT TIME TOTAL ENERGY : 0.1 3. PERCENT TIME REAN0, REAN3 : 0.09 0.00 TIME REANALYSE : 0.1 4. PERCENT