-------------------------------------------------- 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 = 514 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 = 0.284609904 0.000000000 L= 1 M= 0 SPHERE MM = 0.062882181 0.000000000 L= 2 M= 0 SPHERE MM = -0.055354285 0.000000000 L= 3 M= 0 SPHERE MM = 0.021240696 0.000000000 L= 3 M= 3 SPHERE MM = 0.185327664 0.144103308 L= 4 M= 0 SPHERE MM = -0.320549374 0.000000000 L= 4 M= 3 SPHERE MM = -0.054756789 -0.230958115 L= 5 M= 0 SPHERE MM = 0.554954159 0.000000000 L= 5 M= 3 SPHERE MM = -0.008496512 -0.145081510 L= 6 M= 0 SPHERE MM = -0.174786910 0.000000000 L= 6 M= 3 SPHERE MM = 0.253157448 0.029254385 L= 6 M= 6 SPHERE MM = -0.043892886 -0.145285976 L= 3 M=-3 SPHERE MM = -0.185327664 0.144103308 L= 4 M=-3 SPHERE MM = 0.054756789 -0.230958115 L= 5 M=-3 SPHERE MM = 0.008496512 -0.145081510 L= 6 M=-3 SPHERE MM = -0.253157448 0.029254385 L= 6 M=-6 SPHERE MM = -0.043892886 0.145285976 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.364 0.864 0.636 L= 0 M= 0 SPHERE MM = 0.610275988 0.000000000 L= 1 M= 0 SPHERE MM = 0.014803418 0.000000000 L= 2 M= 0 SPHERE MM = -0.101889061 0.000000000 L= 3 M= 0 SPHERE MM = -0.063315468 0.000000000 L= 3 M= 3 SPHERE MM = -0.083811660 -0.039129622 L= 4 M= 0 SPHERE MM = 0.031288292 0.000000000 L= 4 M= 3 SPHERE MM = 0.011176967 -0.011136117 L= 5 M= 0 SPHERE MM = -0.067951002 0.000000000 L= 5 M= 3 SPHERE MM = -0.020495928 0.021616492 L= 6 M= 0 SPHERE MM = -0.037476216 0.000000000 L= 6 M= 3 SPHERE MM = 0.047129900 -0.004292208 L= 6 M= 6 SPHERE MM = -0.006337692 -0.003431154 L= 3 M=-3 SPHERE MM = 0.083811660 -0.039129622 L= 4 M=-3 SPHERE MM = -0.011176967 -0.011136117 L= 5 M=-3 SPHERE MM = 0.020495928 0.021616492 L= 6 M=-3 SPHERE MM = -0.047129900 -0.004292208 L= 6 M=-6 SPHERE MM = -0.006337692 0.003431154 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.764137248 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.063620068 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.068384789 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.020546148 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.179480016 -0.141255540 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.204320054 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.061314361 0.166559495 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.531998038 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.005501248 0.138884686 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.170129817 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.245290008 -0.027894373 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.041105486 0.141296954 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.179480016 -0.141255540 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.061314361 0.166559495 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.005501248 0.138884686 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.245290008 -0.027894373 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.041105486 -0.141296954 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.585195552 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.016031497 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.104113293 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.062454369 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.084130986 0.038970898 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.031812654 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.010668892 0.011257245 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.066324265 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.019779454 -0.021476491 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.037389365 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.047052687 0.004184657 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.006376131 0.003442309 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.084130986 0.038970898 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.010668892 0.011257245 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.019779454 -0.021476491 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.047052687 0.004184657 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.006376131 -0.003442309 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.048747153 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.000737887 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.013030504 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.000694548 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.005847648 0.002847768 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.116229320 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.006557572 -0.064398620 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.022956121 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.002995264 -0.006196824 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.004657094 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.007867440 0.001360012 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.002787401 -0.003989023 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.005847648 0.002847768 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.006557572 -0.064398620 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.002995264 -0.006196824 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.007867440 0.001360012 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.002787401 0.003989023 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.195471540 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.001228079 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.002224232 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.000861099 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.000319326 -0.000158723 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000524362 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.000508075 0.000121129 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.001626737 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.000716474 0.000140001 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000086851 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.000077212 -0.000107551 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = 0.000038439 0.000011155 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.000319326 -0.000158723 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.000508075 0.000121129 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.000716474 0.000140001 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.000077212 -0.000107551 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = 0.000038439 -0.000011155 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 = 0.64191E+00 :EFG001: EFG = 2.70623 *10**21 V / m**2 V20 TOT/SRF= 2.34366 0.10808 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 -1.35311 0.00000 0.00000 -1.35311 0.00000 0.00000 0.00000 -1.35311 0.00000 0.00000 -1.35311 0.00000 0.00000 0.00000 2.70623 0.00000 0.00000 2.70623 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 = 0.38457E+00 :EFG002: EFG = -3.09415 *10**21 V / m**2 V20 TOT/SRF= -2.67962 0.05493 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 1.54708 0.00000 0.00000 1.54708 0.00000 0.00000 0.00000 1.54708 0.00000 0.00000 1.54708 0.00000 0.00000 0.00000 -3.09415 0.00000 0.00000 -3.09415 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 -0.86551 -0.86356 -0.00195 4 -0.87951 -0.87810 -0.00141 6 -0.89170 -0.89137 -0.00033 8 -0.89968 -0.90040 0.00072 10 -0.90190 -0.90305 0.00116 12 -0.89804 -0.89883 0.00079 14 -0.88919 -0.88918 -0.00001 16 -0.87779 -0.87718 -0.00061 18 -0.86700 -0.86627 -0.00072 20 -0.85912 -0.85861 -0.00051 22 -0.85423 -0.85406 -0.00017 24 -0.85054 -0.85074 0.00020 26 -0.84633 -0.84688 0.00056 28 -0.84144 -0.84226 0.00081 30 -0.83738 -0.83818 0.00081 32 -0.83613 -0.83650 0.00037 34 -0.83916 -0.83870 -0.00046 36 -0.84692 -0.84554 -0.00138 38 -0.81910 -0.81675 -0.00235 40 -0.84730 -0.84480 -0.00250 42 -0.87758 -0.87632 -0.00126 44 -0.90186 -0.90306 0.00120 46 -0.91415 -0.91786 0.00371 48 -0.91226 -0.91657 0.00431 50 -0.89745 -0.90002 0.00257 52 -0.87429 -0.87490 0.00060 54 -0.85283 -0.85311 0.00027 56 -0.84639 -0.84658 0.00019 58 -0.85806 -0.85737 -0.00069 60 -0.87393 -0.87254 -0.00139 62 -0.87546 -0.87417 -0.00129 64 -0.85797 -0.85730 -0.00067 66 -0.83204 -0.83297 0.00094 68 -0.81087 -0.81289 0.00202 70 -0.79880 -0.80026 0.00146 72 -0.79685 -0.79679 -0.00006 74 -0.80830 -0.80654 -0.00176 76 -0.78334 -0.78438 0.00104 78 -0.81738 -0.81846 0.00107 80 -0.85143 -0.85028 -0.00116 82 -0.87272 -0.87066 -0.00206 84 -0.87506 -0.87253 -0.00252 86 -0.86274 -0.85954 -0.00320 88 -0.84291 -0.84046 -0.00245 90 -0.82416 -0.82403 -0.00013 92 -0.82262 -0.82399 0.00137 94 -0.85469 -0.85353 -0.00116 96 -0.90486 -0.90318 -0.00168 98 -0.93048 -0.93249 0.00201 100 -0.91102 -0.91019 -0.00083 102 -0.86083 -0.85915 -0.00168 104 -0.82022 -0.82160 0.00138 106 -0.79746 -0.79821 0.00075 108 -0.77268 -0.77228 -0.00040 110 -0.75666 -0.75711 0.00044 112 -0.75018 -0.74913 -0.00105 114 -0.77616 -0.77838 0.00222 116 -0.80341 -0.80537 0.00197 118 -0.82799 -0.82737 -0.00062 120 -0.82367 -0.82479 0.00111 122 -0.79646 -0.79806 0.00159 124 -0.77798 -0.77719 -0.00080 126 -0.77921 -0.77746 -0.00175 128 -0.79301 -0.79407 0.00106 130 -0.82499 -0.82614 0.00115 132 -0.88216 -0.88031 -0.00185 134 -0.93467 -0.93760 0.00293 136 -0.93836 -0.94211 0.00374 138 -0.88841 -0.88627 -0.00215 140 -0.84328 -0.84361 0.00033 142 -0.83694 -0.83733 0.00039 144 -0.81008 -0.80728 -0.00280 146 -0.75265 -0.75374 0.00109 148 -0.73818 -0.73899 0.00081 150 -0.78612 -0.78184 -0.00428 152 -0.79604 -0.79711 0.00106 154 -0.82196 -0.82024 -0.00172 156 -0.83553 -0.83521 -0.00032 158 -0.80026 -0.80137 0.00110 160 -0.74802 -0.75159 0.00357 162 -0.73835 -0.74047 0.00213 164 -0.77176 -0.77179 0.00003 166 -0.81243 -0.81354 0.00112 168 -0.84286 -0.84377 0.00091 170 -0.87761 -0.87604 -0.00157 172 -0.90388 -0.90217 -0.00171 174 -0.88335 -0.88177 -0.00158 176 -0.85344 -0.85334 -0.00010 178 -0.87673 -0.87673 0.00000 180 -0.88072 -0.88115 0.00043 182 -0.81253 -0.80912 -0.00341 184 -0.74945 -0.75440 0.00495 186 -0.81764 -0.81496 -0.00268 188 -0.81694 -0.81860 0.00166 190 -0.81543 -0.81551 0.00008 192 -0.84468 -0.84406 -0.00062 194 -0.84333 -0.84490 0.00157 196 -0.79718 -0.79221 -0.00498 198 -0.75335 -0.75070 -0.00265 200 -0.76757 -0.76824 0.00067 202 -0.82917 -0.82660 -0.00256 204 -0.86637 -0.86503 -0.00134 206 -0.85832 -0.85785 -0.00047 208 -0.84524 -0.84530 0.00006 210 -0.84012 -0.83994 -0.00018 212 -0.83465 -0.83600 0.00134 214 -0.87498 -0.87389 -0.00109 216 -0.91589 -0.92037 0.00448 218 -0.88108 -0.87909 -0.00199 220 -0.80089 -0.80379 0.00291 222 -0.80272 -0.80124 -0.00148 224 -0.84456 -0.84708 0.00252 226 -0.81345 -0.81501 0.00156 228 -0.81329 -0.81132 -0.00197 230 -0.83540 -0.83603 0.00063 232 -0.82360 -0.82507 0.00147 234 -0.78858 -0.78678 -0.00180 236 -0.77727 -0.78008 0.00281 238 -0.83096 -0.83026 -0.00070 240 -0.89609 -0.89643 0.00034 242 -0.90516 -0.90739 0.00222 244 -0.86036 -0.86065 0.00030 246 -0.81436 -0.81558 0.00122 248 -0.79954 -0.80139 0.00185 250 -0.82995 -0.82892 -0.00103 252 -0.88509 -0.88411 -0.00098 254 -0.89170 -0.89129 -0.00041 256 -0.84220 -0.84120 -0.00100 258 -0.82670 -0.82707 0.00037 260 -0.84509 -0.84456 -0.00053 262 -0.82328 -0.82108 -0.00220 264 -0.79023 -0.79048 0.00025 266 -0.79695 -0.79705 0.00011 268 -0.81212 -0.81414 0.00202 270 -0.80680 -0.80814 0.00133 272 -0.79588 -0.79735 0.00146 274 -0.81656 -0.81799 0.00143 276 -0.87430 -0.87277 -0.00153 278 -0.90950 -0.91220 0.00270 280 -0.88873 -0.88980 0.00107 282 -0.82967 -0.82748 -0.00219 284 -0.78103 -0.78008 -0.00096 286 -0.77623 -0.77618 -0.00005 288 -0.81161 -0.80967 -0.00194 290 -0.83875 -0.83799 -0.00075 292 -0.83019 -0.83024 0.00005 294 -0.82385 -0.82265 -0.00121 296 -0.84135 -0.84035 -0.00101 298 -0.81746 -0.81663 -0.00083 300 -0.80154 -0.80187 0.00034 302 -0.79944 -0.79874 -0.00070 304 -0.81533 -0.81323 -0.00211 306 -0.82653 -0.82477 -0.00177 308 -0.82465 -0.82284 -0.00181 310 -0.82191 -0.82068 -0.00123 312 -0.83444 -0.83375 -0.00069 314 -0.85548 -0.85335 -0.00213 316 -0.85414 -0.85055 -0.00359 318 -0.81820 -0.81428 -0.00391 320 -0.76941 -0.76869 -0.00072 322 -0.74371 -0.74518 0.00147 324 -0.75233 -0.75318 0.00085 326 -0.77419 -0.77612 0.00193 328 -0.78799 -0.79143 0.00344 330 -0.79751 -0.79917 0.00166 332 -0.81251 -0.81174 -0.00076 334 -0.81163 -0.81394 0.00231 336 -0.81780 -0.82039 0.00259 338 -0.82584 -0.82721 0.00137 340 -0.83741 -0.83761 0.00020 342 -0.84671 -0.84709 0.00039 344 -0.84805 -0.84845 0.00040 346 -0.84104 -0.84069 -0.00034 348 -0.82935 -0.82933 -0.00002 350 -0.81642 -0.81829 0.00187 352 -0.80134 -0.80467 0.00333 354 -0.77980 -0.78419 0.00439 356 -0.75491 -0.76024 0.00533 358 -0.73948 -0.74327 0.00378 360 -0.74126 -0.74108 -0.00018 362 -0.75451 -0.75202 -0.00249 364 -0.76997 -0.76809 -0.00188 366 -0.78385 -0.78338 -0.00047 368 -0.79664 -0.79729 0.00065 370 -0.80756 -0.80935 0.00179 372 -0.82556 -0.82618 0.00061 374 -0.83289 -0.83438 0.00149 376 -0.83899 -0.84094 0.00195 378 -0.84284 -0.84486 0.00201 380 -0.84329 -0.84490 0.00161 382 -0.83965 -0.84043 0.00078 384 -0.83199 -0.83187 -0.00012 386 -0.82111 -0.82049 -0.00061 388 -0.80840 -0.80781 -0.00059 390 -0.79575 -0.79524 -0.00051 392 -0.78532 -0.78435 -0.00098 394 -0.77911 -0.77684 -0.00227 396 -0.77810 -0.77409 -0.00401 398 -0.78173 -0.77637 -0.00536 400 -0.78839 -0.78275 -0.00564 402 -0.79649 -0.79168 -0.00481 404 -0.80502 -0.80175 -0.00327 406 -0.81349 -0.81195 -0.00154 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.18887E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.260 and MAX DIFF: 0.18887E-02 0.56507E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.87209 -0.87181 -0.00028 4 -0.86170 -0.86113 -0.00057 6 -0.85368 -0.85292 -0.00076 8 -0.84942 -0.84856 -0.00086 10 -0.84949 -0.84865 -0.00084 12 -0.85341 -0.85273 -0.00068 14 -0.85994 -0.85954 -0.00041 16 -0.86777 -0.86762 -0.00016 18 -0.87594 -0.87593 -0.00001 20 -0.88398 -0.88400 0.00002 22 -0.89172 -0.89172 0.00001 24 -0.89886 -0.89890 0.00004 26 -0.90472 -0.90489 0.00017 28 -0.90828 -0.90866 0.00038 30 -0.90857 -0.90914 0.00057 32 -0.90514 -0.90577 0.00064 34 -0.89821 -0.89873 0.00052 36 -0.88865 -0.88889 0.00024 38 -0.86637 -0.86632 -0.00005 40 -0.84518 -0.84502 -0.00016 42 -0.82365 -0.82379 0.00013 44 -0.80795 -0.80841 0.00045 46 -0.80501 -0.80501 0.00000 48 -0.81533 -0.81476 -0.00056 50 -0.83306 -0.83277 -0.00029 52 -0.85190 -0.85221 0.00031 54 -0.86773 -0.86829 0.00056 56 -0.87868 -0.87917 0.00049 58 -0.88600 -0.88630 0.00030 60 -0.89339 -0.89339 0.00000 62 -0.90290 -0.90260 -0.00030 64 -0.91253 -0.91218 -0.00036 66 -0.91829 -0.91822 -0.00007 68 -0.91707 -0.91738 0.00032 70 -0.90826 -0.90872 0.00046 72 -0.89381 -0.89412 0.00031 74 -0.87612 -0.87618 0.00007 76 -0.85677 -0.85681 0.00004 78 -0.83187 -0.83172 -0.00015 80 -0.80209 -0.80252 0.00044 82 -0.78401 -0.78506 0.00105 84 -0.79053 -0.79081 0.00028 86 -0.81569 -0.81558 -0.00011 88 -0.84594 -0.84613 0.00019 90 -0.87346 -0.87355 0.00009 92 -0.89193 -0.89170 -0.00023 94 -0.89537 -0.89512 -0.00025 96 -0.88929 -0.88946 0.00017 98 -0.88778 -0.88793 0.00015 100 -0.89370 -0.89358 -0.00011 102 -0.90011 -0.89967 -0.00044 104 -0.90157 -0.90110 -0.00047 106 -0.89636 -0.89605 -0.00031 108 -0.88663 -0.88636 -0.00027 110 -0.87668 -0.87654 -0.00014 112 -0.87168 -0.87168 0.00000 114 -0.86101 -0.86092 -0.00009 116 -0.83392 -0.83342 -0.00049 118 -0.80613 -0.80541 -0.00072 120 -0.79729 -0.79695 -0.00035 122 -0.81504 -0.81489 -0.00015 124 -0.84398 -0.84420 0.00022 126 -0.87322 -0.87306 -0.00015 128 -0.90195 -0.90173 -0.00021 130 -0.91639 -0.91615 -0.00024 132 -0.90466 -0.90419 -0.00047 134 -0.88744 -0.88758 0.00014 136 -0.88629 -0.88647 0.00018 138 -0.88843 -0.88867 0.00025 140 -0.88142 -0.88182 0.00040 142 -0.86993 -0.87024 0.00031 144 -0.86105 -0.86114 0.00009 146 -0.86160 -0.86169 0.00008 148 -0.86995 -0.86993 -0.00001 150 -0.87295 -0.87295 0.00000 152 -0.86390 -0.86434 0.00044 154 -0.84633 -0.84671 0.00039 156 -0.83136 -0.83114 -0.00022 158 -0.83381 -0.83378 -0.00003 160 -0.85333 -0.85323 -0.00010 162 -0.86878 -0.86876 -0.00001 164 -0.88544 -0.88534 -0.00010 166 -0.90832 -0.90906 0.00073 168 -0.91145 -0.91164 0.00019 170 -0.89291 -0.89293 0.00002 172 -0.89123 -0.89127 0.00004 174 -0.90304 -0.90267 -0.00036 176 -0.89194 -0.89196 0.00002 178 -0.85946 -0.85964 0.00018 180 -0.83124 -0.83114 -0.00010 182 -0.82644 -0.82656 0.00012 184 -0.84806 -0.84796 -0.00010 186 -0.86156 -0.86201 0.00045 188 -0.87781 -0.87752 -0.00029 190 -0.88246 -0.88257 0.00011 192 -0.87503 -0.87528 0.00025 194 -0.86155 -0.86206 0.00051 196 -0.86516 -0.86538 0.00022 198 -0.87245 -0.87241 -0.00004 200 -0.86548 -0.86555 0.00007 202 -0.86823 -0.86817 -0.00006 204 -0.88193 -0.88178 -0.00016 206 -0.88123 -0.88134 0.00011 208 -0.88494 -0.88521 0.00027 210 -0.91043 -0.90986 -0.00057 212 -0.91508 -0.91552 0.00044 214 -0.87691 -0.87657 -0.00035 216 -0.82282 -0.82211 -0.00071 218 -0.79335 -0.79350 0.00015 220 -0.80944 -0.80916 -0.00028 222 -0.84675 -0.84701 0.00025 224 -0.88080 -0.88075 -0.00005 226 -0.90900 -0.90822 -0.00078 228 -0.91801 -0.91793 -0.00008 230 -0.89925 -0.89878 -0.00047 232 -0.87716 -0.87692 -0.00024 234 -0.87161 -0.87167 0.00006 236 -0.85773 -0.85759 -0.00014 238 -0.83290 -0.83292 0.00003 240 -0.82896 -0.82862 -0.00034 242 -0.84322 -0.84253 -0.00069 244 -0.86062 -0.86112 0.00050 246 -0.89060 -0.89036 -0.00024 248 -0.91178 -0.91200 0.00022 250 -0.89217 -0.89261 0.00044 252 -0.84011 -0.83964 -0.00047 254 -0.79274 -0.79394 0.00120 256 -0.78870 -0.78874 0.00004 258 -0.82268 -0.82232 -0.00036 260 -0.87478 -0.87502 0.00024 262 -0.91440 -0.91425 -0.00016 264 -0.93945 -0.94034 0.00089 266 -0.93300 -0.93335 0.00035 268 -0.90128 -0.90053 -0.00076 270 -0.87264 -0.87294 0.00030 272 -0.85161 -0.85183 0.00022 274 -0.82113 -0.82056 -0.00057 276 -0.79378 -0.79489 0.00111 278 -0.79791 -0.79810 0.00019 280 -0.82424 -0.82397 -0.00027 282 -0.85675 -0.85693 0.00018 284 -0.88385 -0.88357 -0.00028 286 -0.88624 -0.88621 -0.00004 288 -0.86058 -0.86053 -0.00005 290 -0.82591 -0.82602 0.00011 292 -0.80911 -0.80875 -0.00036 294 -0.82190 -0.82132 -0.00058 296 -0.85483 -0.85514 0.00030 298 -0.89753 -0.89731 -0.00022 300 -0.92473 -0.92462 -0.00011 302 -0.93295 -0.93337 0.00042 304 -0.91598 -0.91587 -0.00010 306 -0.88514 -0.88530 0.00016 308 -0.85490 -0.85548 0.00058 310 -0.82560 -0.82514 -0.00046 312 -0.79704 -0.79660 -0.00044 314 -0.78490 -0.78536 0.00046 316 -0.79901 -0.79904 0.00002 318 -0.82729 -0.82742 0.00013 320 -0.85480 -0.85498 0.00017 322 -0.87054 -0.87047 -0.00007 324 -0.87015 -0.87018 0.00003 326 -0.85919 -0.85920 0.00002 328 -0.84817 -0.84785 -0.00031 330 -0.84584 -0.84583 -0.00001 332 -0.85709 -0.85779 0.00070 334 -0.88085 -0.88057 -0.00027 336 -0.89366 -0.89287 -0.00079 338 -0.90191 -0.90117 -0.00074 340 -0.89897 -0.89861 -0.00036 342 -0.88455 -0.88459 0.00004 344 -0.86367 -0.86397 0.00030 346 -0.84151 -0.84154 0.00003 348 -0.82174 -0.82128 -0.00046 350 -0.80951 -0.80900 -0.00050 352 -0.81020 -0.80985 -0.00034 354 -0.82316 -0.82294 -0.00022 356 -0.84164 -0.84157 -0.00007 358 -0.85832 -0.85829 -0.00003 360 -0.86885 -0.86880 -0.00006 362 -0.87254 -0.87250 -0.00003 364 -0.87142 -0.87141 -0.00001 366 -0.86890 -0.86900 0.00010 368 -0.86906 -0.86931 0.00025 370 -0.87532 -0.87534 0.00002 372 -0.87391 -0.87388 -0.00003 374 -0.87434 -0.87436 0.00002 376 -0.87287 -0.87304 0.00016 378 -0.86880 -0.86916 0.00035 380 -0.86240 -0.86290 0.00050 382 -0.85483 -0.85537 0.00054 384 -0.84774 -0.84820 0.00046 386 -0.84282 -0.84315 0.00033 388 -0.84133 -0.84154 0.00021 390 -0.84361 -0.84373 0.00013 392 -0.84884 -0.84893 0.00009 394 -0.85545 -0.85552 0.00007 396 -0.86175 -0.86182 0.00007 398 -0.86660 -0.86667 0.00007 400 -0.86957 -0.86964 0.00008 402 -0.87098 -0.87106 0.00008 404 -0.87162 -0.87168 0.00006 406 -0.87230 -0.87233 0.00003 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.36046E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.000 and MAX DIFF: 0.36046E-03 0.11978E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.84015E+00 0.00000E+00 -0.84015E+00 0.00000E+00 0 0 1 0.55184E-17 0.10433E-16 0.55184E-17 0.10433E-16 0 0 2 0.70827E-02 -0.51399E-17 0.70827E-02 -0.51399E-17 0 0 3 -0.69006E-17 -0.18490E-17 -0.69006E-17 -0.18490E-17 0 0 4 -0.54035E-02 0.71197E-17 -0.54035E-02 0.71197E-17 0 0 5 0.48508E-17 -0.15102E-17 0.48508E-17 -0.15102E-17 0 0 6 0.43030E-03 -0.52351E-19 0.43030E-03 -0.52351E-19 0 0 7 -0.51486E-17 0.21999E-17 -0.51486E-17 0.21999E-17 0 0 8 0.28673E-03 -0.25550E-17 0.28673E-03 -0.25550E-17 0 0 9 -0.41597E-17 -0.41597E-17 -0.41597E-17 -0.41597E-17 0 0 10 0.10678E-03 0.54634E-17 0.10678E-03 0.54634E-17 0 0 11 0.52281E-17 -0.82384E-18 0.52281E-17 -0.82384E-18 0 0 12 0.12752E-03 -0.38073E-19 0.12752E-03 -0.38073E-19 0 0 13 0.40623E-17 0.71404E-17 0.40623E-17 0.71404E-17 0 0 14 -0.61023E-04 0.27739E-17 -0.61023E-04 0.27739E-17 0 0 15 -0.95712E-18 -0.35720E-17 -0.95712E-18 -0.35720E-17 0 0 16 -0.33165E-05 0.12756E-17 -0.33165E-05 0.12756E-17 0 0 17 0.21979E-17 -0.57436E-18 0.21979E-17 -0.57436E-18 0 0 18 -0.27651E-04 0.00000E+00 -0.27651E-04 0.00000E+00 0 0 19 -0.98690E-17 -0.93337E-18 -0.98690E-17 -0.93337E-18 0 0 20 -0.31263E-05 0.10508E-16 -0.31263E-05 0.10508E-16 0 0 21 0.30421E-18 -0.11353E-17 0.30421E-18 -0.11353E-17 0 0 22 0.31050E-04 0.32743E-17 0.31050E-04 0.32743E-17 0 0 23 0.20160E-17 0.37661E-17 0.20160E-17 0.37661E-17 0 0 24 -0.80273E-05 -0.95184E-20 -0.80273E-05 -0.95184E-20 0 0 25 0.87821E-17 -0.33659E-18 0.87821E-17 -0.33659E-18 0 0 26 -0.16563E-04 0.67730E-17 -0.16563E-04 0.67730E-17 0 0 27 -0.71369E-18 0.71369E-18 -0.71369E-18 0.71369E-18 0 0 28 0.12698E-04 0.29125E-17 0.12698E-04 0.29125E-17 0 0 29 -0.39882E-17 -0.57539E-17 -0.39882E-17 -0.57539E-17 0 0 30 0.89036E-05 0.14278E-19 0.89036E-05 0.14278E-19 0 0 31 -0.60557E-17 0.35565E-17 -0.60557E-17 0.35565E-17 0 0 32 -0.15491E-04 0.38638E-17 -0.15491E-04 0.38638E-17 0 0 33 -0.21933E-17 0.58769E-18 -0.21933E-17 0.58769E-18 0 0 34 -0.30836E-05 -0.34285E-17 -0.30836E-05 -0.34285E-17 0 0 35 0.70261E-17 0.16335E-17 0.70261E-17 0.16335E-17 0 0 36 0.16640E-04 0.00000E+00 0.16640E-04 0.00000E+00 0 0 37 0.70261E-17 -0.16335E-17 0.70261E-17 -0.16335E-17 0 0 38 -0.30836E-05 0.33124E-17 -0.30836E-05 0.33124E-17 0 0 39 -0.21933E-17 -0.58769E-18 -0.21933E-17 -0.58769E-18 0 0 40 -0.15491E-04 -0.39216E-17 -0.15491E-04 -0.39216E-17 0 0 41 -0.60557E-17 -0.35565E-17 -0.60557E-17 -0.35565E-17 0 0 42 0.89036E-05 -0.47592E-20 0.89036E-05 -0.47592E-20 0 0 43 -0.39882E-17 0.57539E-17 -0.39882E-17 0.57539E-17 0 0 44 0.12698E-04 -0.31261E-17 0.12698E-04 -0.31261E-17 0 0 45 -0.71369E-18 -0.71369E-18 -0.71369E-18 -0.71369E-18 0 0 46 -0.16563E-04 -0.67772E-17 -0.16563E-04 -0.67772E-17 0 0 47 0.87821E-17 0.33659E-18 0.87821E-17 0.33659E-18 0 0 48 -0.80273E-05 0.38073E-19 -0.80273E-05 0.38073E-19 0 0 49 0.20160E-17 -0.37661E-17 0.20160E-17 -0.37661E-17 0 0 50 0.31050E-04 -0.33179E-17 0.31050E-04 -0.33179E-17 0 0 51 0.30421E-18 0.11353E-17 0.30421E-18 0.11353E-17 0 0 52 -0.31263E-05 -0.96896E-17 -0.31263E-05 -0.96896E-17 0 0 53 -0.98690E-17 0.93337E-18 -0.98690E-17 0.93337E-18 0 0 54 -0.27651E-04 0.00000E+00 -0.27651E-04 0.00000E+00 0 0 55 0.21979E-17 0.57436E-18 0.21979E-17 0.57436E-18 0 0 56 -0.33165E-05 -0.45688E-18 -0.33165E-05 -0.45688E-18 0 0 57 -0.95712E-18 0.35720E-17 -0.95712E-18 0.35720E-17 0 0 58 -0.61023E-04 -0.34266E-17 -0.61023E-04 -0.34266E-17 0 0 59 0.40623E-17 -0.71404E-17 0.40623E-17 -0.71404E-17 0 0 60 0.12752E-03 0.66629E-19 0.12752E-03 0.66629E-19 0 0 61 0.52281E-17 0.82384E-18 0.52281E-17 0.82384E-18 0 0 62 0.10678E-03 -0.73142E-17 0.10678E-03 -0.73142E-17 0 0 63 -0.41597E-17 0.41597E-17 -0.41597E-17 0.41597E-17 0 0 64 0.28673E-03 0.42641E-17 0.28673E-03 0.42641E-17 0 0 65 -0.51486E-17 -0.21999E-17 -0.51486E-17 -0.21999E-17 0 0 66 0.43030E-03 -0.14278E-19 0.43030E-03 -0.14278E-19 0 0 67 0.48508E-17 0.15102E-17 0.48508E-17 0.15102E-17 0 0 68 -0.54035E-02 -0.53215E-17 -0.54035E-02 -0.53215E-17 0 0 69 -0.69006E-17 0.18490E-17 -0.69006E-17 0.18490E-17 0 0 70 0.70827E-02 0.29337E-17 0.70827E-02 0.29337E-17 0 0 71 0.55184E-17 -0.10433E-16 0.55184E-17 -0.10433E-16 v-mean, v0,u0 (1.891487495478775E-002,-7.691522971762484E-018) (6.760914462559890E-003,-7.691522971762484E-018) (284.627769392344,0.000000000000000E+000) (-1.215396049222786E-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 : -527.730245 1874.856969 SPHERE CHARGE L= 1 : 0.000817 0.000691 SPHERE CHARGE L= 2 : 0.000280 0.000138 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001145 0.001014 SPHERE CHARGE L= 3 : 0.000774 0.000827 SPHERE CHARGE L= 4 : 0.000044 -0.003432 SPHERE CHARGE L= 4 : 0.000034 0.000011 SPHERE CHARGE L= 4 : 0.000133 -0.002167 SPHERE CHARGE L= 5 : 0.000417 0.000533 SPHERE CHARGE L= 5 : 0.000000 -0.000001 SPHERE CHARGE L= 5 : 0.000047 0.000051 SPHERE CHARGE L= 6 : 0.000014 0.000022 SPHERE CHARGE L= 6 : 0.000048 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= -527.726462 SPHERE= 2 Fe1 L= 0 : -527.730245 1874.856969 SPHERE CHARGE L= 1 : 0.000817 0.000691 SPHERE CHARGE L= 2 : 0.000280 0.000138 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001145 0.001014 SPHERE CHARGE L= 3 : 0.000774 0.000827 SPHERE CHARGE L= 4 : 0.000044 -0.003432 SPHERE CHARGE L= 4 : 0.000034 0.000011 SPHERE CHARGE L= 4 : 0.000133 -0.002167 SPHERE CHARGE L= 5 : 0.000417 0.000533 SPHERE CHARGE L= 5 : 0.000000 -0.000001 SPHERE CHARGE L= 5 : 0.000047 0.000051 SPHERE CHARGE L= 6 : 0.000014 0.000022 SPHERE CHARGE L= 6 : 0.000048 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= -527.726462 SPHERE= 3 Fe1 L= 0 : -527.730245 1874.856969 SPHERE CHARGE L= 1 : 0.000817 0.000691 SPHERE CHARGE L= 2 : 0.000280 0.000138 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001145 0.001014 SPHERE CHARGE L= 3 : 0.000774 0.000827 SPHERE CHARGE L= 4 : 0.000044 -0.003432 SPHERE CHARGE L= 4 : 0.000034 0.000011 SPHERE CHARGE L= 4 : 0.000133 -0.002167 SPHERE CHARGE L= 5 : 0.000417 0.000533 SPHERE CHARGE L= 5 : 0.000000 -0.000001 SPHERE CHARGE L= 5 : 0.000047 0.000051 SPHERE CHARGE L= 6 : 0.000014 0.000022 SPHERE CHARGE L= 6 : 0.000048 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= -527.726462 SPHERE= 4 Fe1 L= 0 : -527.730245 1874.856969 SPHERE CHARGE L= 1 : 0.000817 0.000691 SPHERE CHARGE L= 2 : 0.000280 0.000138 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001145 0.001014 SPHERE CHARGE L= 3 : 0.000774 0.000827 SPHERE CHARGE L= 4 : 0.000044 -0.003432 SPHERE CHARGE L= 4 : 0.000034 0.000011 SPHERE CHARGE L= 4 : 0.000133 -0.002167 SPHERE CHARGE L= 5 : 0.000417 0.000533 SPHERE CHARGE L= 5 : 0.000000 -0.000001 SPHERE CHARGE L= 5 : 0.000047 0.000051 SPHERE CHARGE L= 6 : 0.000014 0.000022 SPHERE CHARGE L= 6 : 0.000048 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= -527.726462 SPHERE= 5 Si2 L= 0 : -125.107044 391.689160 SPHERE CHARGE L= 1 : -0.000043 -0.000189 SPHERE CHARGE L= 2 : 0.000416 -0.000960 SPHERE CHARGE L= 3 : 0.000106 -0.000017 SPHERE CHARGE L= 3 : 0.000131 -0.000587 SPHERE CHARGE L= 3 : 0.000036 -0.000112 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= -125.106337 SPHERE= 6 Si2 L= 0 : -125.107044 391.689160 SPHERE CHARGE L= 1 : -0.000043 -0.000189 SPHERE CHARGE L= 2 : 0.000416 -0.000960 SPHERE CHARGE L= 3 : 0.000106 -0.000017 SPHERE CHARGE L= 3 : 0.000131 -0.000587 SPHERE CHARGE L= 3 : 0.000036 -0.000112 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= -125.106337 SPHERE= 7 Si2 L= 0 : -125.107044 391.689160 SPHERE CHARGE L= 1 : -0.000043 -0.000189 SPHERE CHARGE L= 2 : 0.000416 -0.000960 SPHERE CHARGE L= 3 : 0.000106 -0.000017 SPHERE CHARGE L= 3 : 0.000131 -0.000587 SPHERE CHARGE L= 3 : 0.000036 -0.000112 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= -125.106337 SPHERE= 8 Si2 L= 0 : -125.107044 391.689160 SPHERE CHARGE L= 1 : -0.000043 -0.000189 SPHERE CHARGE L= 2 : 0.000416 -0.000960 SPHERE CHARGE L= 3 : 0.000106 -0.000017 SPHERE CHARGE L= 3 : 0.000131 -0.000587 SPHERE CHARGE L= 3 : 0.000036 -0.000112 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= -125.106337 PLANE WAVE CONTRIBUTION TOTAL= -0.962172 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -39.903641 SPHERE 2 Si2 = -35.671187 -------------------------------------------------------------------------------- TOTAL VALUE = -2687.868199 (H) :DEN : DENSITY INTEGRALS = -5375.736398 :DEN : DENSITY INTEGRALS = -5375.736398 (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 -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERY:v0,v0c,v0x -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERX:v0,v0c,v0x 0.14044 0.96519 -0.82475 v5,v5c,v5x 0.14044 0.96519 -0.82475 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 4.0 100. PERCENT TIME MULTIPOLMOMENTS: 0.1 1. PERCENT TIME COULOMB POT INT: 0.1 1. PERCENT TIME COULOMB POT RMT: 0.0 1. PERCENT TIME COULOMB POT SPH: 0.1 1. PERCENT TIME XCPOT SPHERES : 2.0 49. PERCENT TIME XCPOT INTERST : 1.5 38. PERCENT TIME TOTAL ENERGY : 0.1 3. PERCENT TIME REAN0, REAN3 : 0.13 0.00 TIME REANALYSE : 0.2 4. PERCENT