-------------------------------------------------- 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 = 844 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 = 0.284467041 0.000000000 L= 1 M= 0 SPHERE MM = 0.062734989 0.000000000 L= 2 M= 0 SPHERE MM = -0.056072778 0.000000000 L= 3 M= 0 SPHERE MM = 0.021497203 0.000000000 L= 3 M= 3 SPHERE MM = 0.184974996 0.144052498 L= 4 M= 0 SPHERE MM = -0.315956288 0.000000000 L= 4 M= 3 SPHERE MM = -0.054476485 -0.227882289 L= 5 M= 0 SPHERE MM = 0.554892342 0.000000000 L= 5 M= 3 SPHERE MM = -0.007690239 -0.145015216 L= 6 M= 0 SPHERE MM = -0.174180892 0.000000000 L= 6 M= 3 SPHERE MM = 0.252930168 0.029005406 L= 6 M= 6 SPHERE MM = -0.043308866 -0.145254422 L= 3 M=-3 SPHERE MM = -0.184974996 0.144052498 L= 4 M=-3 SPHERE MM = 0.054476485 -0.227882289 L= 5 M=-3 SPHERE MM = 0.007690239 -0.145015216 L= 6 M=-3 SPHERE MM = -0.252930168 0.029005406 L= 6 M=-6 SPHERE MM = -0.043308866 0.145254422 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.364 0.864 0.636 L= 0 M= 0 SPHERE MM = 0.610287440 0.000000000 L= 1 M= 0 SPHERE MM = 0.014707345 0.000000000 L= 2 M= 0 SPHERE MM = -0.101946859 0.000000000 L= 3 M= 0 SPHERE MM = -0.063116014 0.000000000 L= 3 M= 3 SPHERE MM = -0.083687674 -0.039229698 L= 4 M= 0 SPHERE MM = 0.031223343 0.000000000 L= 4 M= 3 SPHERE MM = 0.011098609 -0.011108333 L= 5 M= 0 SPHERE MM = -0.067844972 0.000000000 L= 5 M= 3 SPHERE MM = -0.020366684 0.021593752 L= 6 M= 0 SPHERE MM = -0.037437043 0.000000000 L= 6 M= 3 SPHERE MM = 0.047044220 -0.004245865 L= 6 M= 6 SPHERE MM = -0.006350285 -0.003419475 L= 3 M=-3 SPHERE MM = 0.083687674 -0.039229698 L= 4 M=-3 SPHERE MM = -0.011098609 -0.011108333 L= 5 M=-3 SPHERE MM = 0.020366684 0.021593752 L= 6 M=-3 SPHERE MM = -0.047044220 -0.004245865 L= 6 M=-6 SPHERE MM = -0.006350285 0.003419475 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.764087972 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.063468165 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.068704942 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.020782440 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.179117745 -0.141217467 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.201970461 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.061095626 0.164925656 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.531951935 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.004770703 0.138824074 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.169565957 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.245083608 -0.027670032 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.040556879 0.141273842 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.179117745 -0.141217467 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.061095626 0.164925656 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.004770703 0.138824074 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.245083608 -0.027670032 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.040556879 -0.141273842 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.585203490 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.015929121 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.104185083 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.062257930 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.084007338 0.039069678 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.031743995 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.010590663 0.011230072 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.066222731 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.019651413 -0.021454725 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.037353621 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.046968887 0.004138768 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.006389463 0.003430469 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.084007338 0.039069678 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.010590663 0.011230072 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.019651413 -0.021454725 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.046968887 0.004138768 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.006389463 -0.003430469 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.048555012 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.000733176 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.012632164 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.000714763 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.005857251 0.002835031 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.113985827 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.006619140 -0.062956633 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.022940407 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.002919536 -0.006191142 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.004614935 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.007846560 0.001335374 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.002751987 -0.003980579 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.005857251 0.002835031 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.006619140 -0.062956633 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.002919536 -0.006191142 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.007846560 0.001335374 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.002751987 0.003980579 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.195490930 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.001221776 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.002238225 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.000858084 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.000319664 -0.000160020 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000520652 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.000507946 0.000121739 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.001622241 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.000715271 0.000139027 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000083422 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.000075333 -0.000107098 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = 0.000039178 0.000010995 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.000319664 -0.000160020 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.000507946 0.000121739 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.000715271 0.000139027 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.000075333 -0.000107098 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = 0.000039178 -0.000010995 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 = 0.64187E+00 :EFG001: EFG = 2.61719 *10**21 V / m**2 V20 TOT/SRF= 2.26655 0.10749 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 -1.30860 0.00000 0.00000 -1.30860 0.00000 0.00000 0.00000 -1.30860 0.00000 0.00000 -1.30860 0.00000 0.00000 0.00000 2.61719 0.00000 0.00000 2.61719 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 = 0.38445E+00 :EFG002: EFG = -3.10671 *10**21 V / m**2 V20 TOT/SRF= -2.69049 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 1.55335 0.00000 0.00000 1.55335 0.00000 0.00000 0.00000 1.55335 0.00000 0.00000 1.55335 0.00000 0.00000 0.00000 -3.10671 0.00000 0.00000 -3.10671 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 -0.86539 -0.86344 -0.00195 4 -0.87938 -0.87798 -0.00141 6 -0.89157 -0.89124 -0.00033 8 -0.89953 -0.90026 0.00073 10 -0.90175 -0.90292 0.00117 12 -0.89791 -0.89870 0.00079 14 -0.88908 -0.88907 -0.00001 16 -0.87769 -0.87709 -0.00060 18 -0.86692 -0.86620 -0.00072 20 -0.85905 -0.85855 -0.00050 22 -0.85416 -0.85400 -0.00016 24 -0.85047 -0.85068 0.00021 26 -0.84625 -0.84681 0.00056 28 -0.84136 -0.84217 0.00081 30 -0.83728 -0.83808 0.00080 32 -0.83603 -0.83640 0.00036 34 -0.83906 -0.83859 -0.00047 36 -0.84682 -0.84543 -0.00139 38 -0.81903 -0.81667 -0.00236 40 -0.84722 -0.84472 -0.00250 42 -0.87747 -0.87623 -0.00125 44 -0.90172 -0.90293 0.00121 46 -0.91397 -0.91769 0.00372 48 -0.91207 -0.91638 0.00430 50 -0.89730 -0.89986 0.00256 52 -0.87420 -0.87479 0.00059 54 -0.85278 -0.85306 0.00027 56 -0.84636 -0.84656 0.00020 58 -0.85804 -0.85735 -0.00069 60 -0.87390 -0.87250 -0.00139 62 -0.87541 -0.87412 -0.00129 64 -0.85792 -0.85724 -0.00068 66 -0.83197 -0.83290 0.00093 68 -0.81078 -0.81280 0.00202 70 -0.79870 -0.80017 0.00146 72 -0.79676 -0.79669 -0.00007 74 -0.80823 -0.80645 -0.00177 76 -0.78329 -0.78433 0.00104 78 -0.81735 -0.81841 0.00106 80 -0.85138 -0.85022 -0.00116 82 -0.87259 -0.87053 -0.00207 84 -0.87486 -0.87233 -0.00253 86 -0.86254 -0.85934 -0.00320 88 -0.84279 -0.84033 -0.00246 90 -0.82410 -0.82396 -0.00014 92 -0.82257 -0.82395 0.00138 94 -0.85468 -0.85350 -0.00118 96 -0.90482 -0.90314 -0.00168 98 -0.93041 -0.93243 0.00202 100 -0.91097 -0.91014 -0.00083 102 -0.86081 -0.85911 -0.00170 104 -0.82017 -0.82156 0.00138 106 -0.79738 -0.79814 0.00076 108 -0.77259 -0.77222 -0.00038 110 -0.75661 -0.75705 0.00044 112 -0.75009 -0.74905 -0.00104 114 -0.77608 -0.77832 0.00224 116 -0.80339 -0.80536 0.00197 118 -0.82797 -0.82734 -0.00063 120 -0.82355 -0.82467 0.00111 122 -0.79627 -0.79788 0.00161 124 -0.77785 -0.77706 -0.00079 126 -0.77913 -0.77739 -0.00174 128 -0.79291 -0.79400 0.00108 130 -0.82493 -0.82607 0.00114 132 -0.88212 -0.88025 -0.00186 134 -0.93459 -0.93753 0.00294 136 -0.93829 -0.94204 0.00375 138 -0.88838 -0.88624 -0.00215 140 -0.84325 -0.84360 0.00034 142 -0.83689 -0.83726 0.00038 144 -0.80999 -0.80718 -0.00281 146 -0.75258 -0.75366 0.00108 148 -0.73812 -0.73892 0.00080 150 -0.78602 -0.78174 -0.00428 152 -0.79600 -0.79707 0.00107 154 -0.82201 -0.82028 -0.00173 156 -0.83555 -0.83522 -0.00032 158 -0.80018 -0.80128 0.00110 160 -0.74792 -0.75148 0.00356 162 -0.73830 -0.74041 0.00211 164 -0.77168 -0.77172 0.00004 166 -0.81233 -0.81344 0.00111 168 -0.84278 -0.84369 0.00091 170 -0.87758 -0.87601 -0.00157 172 -0.90384 -0.90213 -0.00171 174 -0.88330 -0.88171 -0.00159 176 -0.85338 -0.85330 -0.00008 178 -0.87664 -0.87664 0.00000 180 -0.88056 -0.88098 0.00042 182 -0.81235 -0.80895 -0.00340 184 -0.74933 -0.75428 0.00495 186 -0.81759 -0.81490 -0.00268 188 -0.81690 -0.81855 0.00165 190 -0.81544 -0.81552 0.00008 192 -0.84475 -0.84413 -0.00062 194 -0.84334 -0.84491 0.00157 196 -0.79710 -0.79212 -0.00499 198 -0.75325 -0.75061 -0.00264 200 -0.76752 -0.76818 0.00066 202 -0.82908 -0.82651 -0.00257 204 -0.86626 -0.86491 -0.00135 206 -0.85825 -0.85779 -0.00046 208 -0.84522 -0.84529 0.00006 210 -0.84008 -0.83988 -0.00019 212 -0.83457 -0.83591 0.00134 214 -0.87487 -0.87378 -0.00109 216 -0.91572 -0.92020 0.00448 218 -0.88087 -0.87888 -0.00199 220 -0.80072 -0.80364 0.00292 222 -0.80265 -0.80116 -0.00149 224 -0.84457 -0.84710 0.00253 226 -0.81344 -0.81500 0.00156 228 -0.81330 -0.81133 -0.00197 230 -0.83541 -0.83605 0.00064 232 -0.82357 -0.82503 0.00146 234 -0.78849 -0.78669 -0.00180 236 -0.77720 -0.78003 0.00283 238 -0.83091 -0.83021 -0.00070 240 -0.89596 -0.89631 0.00035 242 -0.90502 -0.90725 0.00223 244 -0.86029 -0.86058 0.00029 246 -0.81430 -0.81553 0.00123 248 -0.79944 -0.80130 0.00186 250 -0.82985 -0.82880 -0.00105 252 -0.88496 -0.88400 -0.00097 254 -0.89157 -0.89116 -0.00040 256 -0.84210 -0.84109 -0.00100 258 -0.82667 -0.82704 0.00038 260 -0.84515 -0.84463 -0.00052 262 -0.82328 -0.82110 -0.00219 264 -0.79020 -0.79044 0.00024 266 -0.79693 -0.79703 0.00010 268 -0.81211 -0.81413 0.00201 270 -0.80679 -0.80812 0.00133 272 -0.79585 -0.79733 0.00147 274 -0.81655 -0.81796 0.00141 276 -0.87420 -0.87267 -0.00153 278 -0.90931 -0.91202 0.00270 280 -0.88856 -0.88962 0.00106 282 -0.82958 -0.82738 -0.00220 284 -0.78095 -0.78001 -0.00094 286 -0.77615 -0.77611 -0.00004 288 -0.81155 -0.80960 -0.00195 290 -0.83870 -0.83794 -0.00076 292 -0.83017 -0.83021 0.00004 294 -0.82387 -0.82266 -0.00121 296 -0.84143 -0.84041 -0.00101 298 -0.81748 -0.81666 -0.00082 300 -0.80153 -0.80186 0.00033 302 -0.79942 -0.79872 -0.00070 304 -0.81534 -0.81324 -0.00210 306 -0.82657 -0.82481 -0.00176 308 -0.82471 -0.82289 -0.00182 310 -0.82193 -0.82070 -0.00123 312 -0.83439 -0.83370 -0.00069 314 -0.85532 -0.85320 -0.00213 316 -0.85393 -0.85035 -0.00358 318 -0.81802 -0.81411 -0.00391 320 -0.76932 -0.76860 -0.00072 322 -0.74366 -0.74512 0.00146 324 -0.75228 -0.75313 0.00085 326 -0.77414 -0.77607 0.00193 328 -0.78794 -0.79139 0.00345 330 -0.79748 -0.79915 0.00167 332 -0.81254 -0.81176 -0.00077 334 -0.81161 -0.81392 0.00231 336 -0.81778 -0.82038 0.00259 338 -0.82584 -0.82721 0.00137 340 -0.83742 -0.83764 0.00021 342 -0.84675 -0.84715 0.00040 344 -0.84811 -0.84852 0.00041 346 -0.84108 -0.84074 -0.00035 348 -0.82933 -0.82931 -0.00002 350 -0.81633 -0.81820 0.00187 352 -0.80119 -0.80453 0.00334 354 -0.77963 -0.78404 0.00441 356 -0.75477 -0.76011 0.00534 358 -0.73940 -0.74317 0.00377 360 -0.74118 -0.74099 -0.00019 362 -0.75442 -0.75194 -0.00248 364 -0.76987 -0.76800 -0.00187 366 -0.78376 -0.78330 -0.00046 368 -0.79658 -0.79723 0.00065 370 -0.80753 -0.80931 0.00178 372 -0.82553 -0.82613 0.00060 374 -0.83287 -0.83435 0.00149 376 -0.83898 -0.84093 0.00195 378 -0.84284 -0.84486 0.00202 380 -0.84330 -0.84491 0.00161 382 -0.83965 -0.84043 0.00078 384 -0.83197 -0.83185 -0.00012 386 -0.82106 -0.82045 -0.00061 388 -0.80834 -0.80774 -0.00060 390 -0.79567 -0.79515 -0.00052 392 -0.78523 -0.78425 -0.00099 394 -0.77902 -0.77674 -0.00228 396 -0.77801 -0.77399 -0.00402 398 -0.78163 -0.77627 -0.00536 400 -0.78829 -0.78265 -0.00564 402 -0.79640 -0.79159 -0.00481 404 -0.80495 -0.80166 -0.00328 406 -0.81343 -0.81188 -0.00155 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.18898E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.260 and MAX DIFF: 0.18898E-02 0.56541E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.87194 -0.87166 -0.00028 4 -0.86156 -0.86099 -0.00057 6 -0.85356 -0.85279 -0.00076 8 -0.84931 -0.84845 -0.00086 10 -0.84940 -0.84855 -0.00084 12 -0.85332 -0.85265 -0.00068 14 -0.85987 -0.85946 -0.00041 16 -0.86770 -0.86754 -0.00016 18 -0.87587 -0.87585 -0.00001 20 -0.88390 -0.88392 0.00002 22 -0.89162 -0.89163 0.00001 24 -0.89875 -0.89879 0.00004 26 -0.90459 -0.90476 0.00017 28 -0.90813 -0.90851 0.00038 30 -0.90842 -0.90899 0.00057 32 -0.90497 -0.90561 0.00063 34 -0.89805 -0.89856 0.00052 36 -0.88849 -0.88873 0.00024 38 -0.86625 -0.86620 -0.00005 40 -0.84507 -0.84492 -0.00015 42 -0.82356 -0.82369 0.00014 44 -0.80787 -0.80833 0.00045 46 -0.80495 -0.80496 0.00000 48 -0.81529 -0.81473 -0.00056 50 -0.83303 -0.83274 -0.00029 52 -0.85188 -0.85219 0.00031 54 -0.86771 -0.86826 0.00056 56 -0.87866 -0.87914 0.00048 58 -0.88598 -0.88628 0.00030 60 -0.89336 -0.89336 0.00000 62 -0.90284 -0.90254 -0.00030 64 -0.91244 -0.91208 -0.00035 66 -0.91817 -0.91809 -0.00007 68 -0.91692 -0.91724 0.00031 70 -0.90812 -0.90857 0.00046 72 -0.89367 -0.89398 0.00031 74 -0.87599 -0.87606 0.00007 76 -0.85671 -0.85675 0.00004 78 -0.83182 -0.83166 -0.00015 80 -0.80204 -0.80247 0.00043 82 -0.78400 -0.78505 0.00105 84 -0.79055 -0.79083 0.00028 86 -0.81571 -0.81560 -0.00011 88 -0.84593 -0.84612 0.00019 90 -0.87342 -0.87351 0.00009 92 -0.89188 -0.89164 -0.00023 94 -0.89533 -0.89508 -0.00025 96 -0.88930 -0.88946 0.00017 98 -0.88780 -0.88795 0.00015 100 -0.89369 -0.89358 -0.00011 102 -0.90007 -0.89963 -0.00044 104 -0.90149 -0.90102 -0.00047 106 -0.89627 -0.89596 -0.00031 108 -0.88655 -0.88628 -0.00027 110 -0.87661 -0.87648 -0.00013 112 -0.87167 -0.87167 0.00000 114 -0.86099 -0.86090 -0.00009 116 -0.83390 -0.83341 -0.00049 118 -0.80615 -0.80542 -0.00072 120 -0.79735 -0.79700 -0.00035 122 -0.81509 -0.81494 -0.00015 124 -0.84399 -0.84421 0.00022 126 -0.87317 -0.87302 -0.00015 128 -0.90184 -0.90162 -0.00021 130 -0.91627 -0.91603 -0.00024 132 -0.90460 -0.90414 -0.00046 134 -0.88746 -0.88760 0.00014 136 -0.88631 -0.88649 0.00018 138 -0.88842 -0.88867 0.00025 140 -0.88140 -0.88179 0.00040 142 -0.86990 -0.87021 0.00031 144 -0.86102 -0.86111 0.00009 146 -0.86159 -0.86167 0.00008 148 -0.86994 -0.86993 -0.00001 150 -0.87296 -0.87297 0.00000 152 -0.86390 -0.86434 0.00044 154 -0.84635 -0.84674 0.00039 156 -0.83142 -0.83120 -0.00022 158 -0.83388 -0.83385 -0.00003 160 -0.85337 -0.85327 -0.00010 162 -0.86876 -0.86874 -0.00002 164 -0.88534 -0.88524 -0.00010 166 -0.90816 -0.90889 0.00073 168 -0.91132 -0.91151 0.00018 170 -0.89288 -0.89290 0.00002 172 -0.89122 -0.89127 0.00004 174 -0.90298 -0.90262 -0.00036 176 -0.89186 -0.89189 0.00003 178 -0.85942 -0.85960 0.00018 180 -0.83124 -0.83113 -0.00010 182 -0.82647 -0.82659 0.00012 184 -0.84810 -0.84800 -0.00010 186 -0.86161 -0.86206 0.00045 188 -0.87783 -0.87754 -0.00029 190 -0.88247 -0.88258 0.00011 192 -0.87506 -0.87531 0.00025 194 -0.86160 -0.86211 0.00051 196 -0.86520 -0.86542 0.00022 198 -0.87245 -0.87241 -0.00004 200 -0.86543 -0.86549 0.00007 202 -0.86810 -0.86804 -0.00006 204 -0.88179 -0.88163 -0.00016 206 -0.88116 -0.88127 0.00011 208 -0.88492 -0.88519 0.00027 210 -0.91034 -0.90977 -0.00057 212 -0.91493 -0.91537 0.00044 214 -0.87679 -0.87644 -0.00035 216 -0.82276 -0.82205 -0.00071 218 -0.79336 -0.79351 0.00016 220 -0.80951 -0.80923 -0.00028 222 -0.84681 -0.84707 0.00026 224 -0.88083 -0.88078 -0.00005 226 -0.90899 -0.90821 -0.00078 228 -0.91799 -0.91791 -0.00007 230 -0.89925 -0.89879 -0.00046 232 -0.87718 -0.87695 -0.00024 234 -0.87161 -0.87168 0.00006 236 -0.85770 -0.85756 -0.00014 238 -0.83282 -0.83285 0.00002 240 -0.82885 -0.82852 -0.00033 242 -0.84315 -0.84246 -0.00069 244 -0.86060 -0.86110 0.00050 246 -0.89054 -0.89030 -0.00024 248 -0.91164 -0.91186 0.00022 250 -0.89202 -0.89245 0.00044 252 -0.83999 -0.83952 -0.00046 254 -0.79269 -0.79389 0.00120 256 -0.78872 -0.78876 0.00004 258 -0.82275 -0.82238 -0.00036 260 -0.87481 -0.87505 0.00025 262 -0.91439 -0.91423 -0.00016 264 -0.93940 -0.94029 0.00089 266 -0.93296 -0.93331 0.00035 268 -0.90128 -0.90053 -0.00076 270 -0.87265 -0.87295 0.00030 272 -0.85160 -0.85183 0.00023 274 -0.82110 -0.82053 -0.00057 276 -0.79373 -0.79484 0.00111 278 -0.79788 -0.79807 0.00019 280 -0.82423 -0.82396 -0.00027 282 -0.85673 -0.85691 0.00018 284 -0.88377 -0.88350 -0.00027 286 -0.88613 -0.88610 -0.00004 288 -0.86048 -0.86043 -0.00005 290 -0.82584 -0.82595 0.00011 292 -0.80908 -0.80873 -0.00036 294 -0.82192 -0.82134 -0.00058 296 -0.85488 -0.85518 0.00030 298 -0.89753 -0.89731 -0.00022 300 -0.92470 -0.92459 -0.00011 302 -0.93291 -0.93333 0.00042 304 -0.91596 -0.91586 -0.00010 306 -0.88515 -0.88531 0.00016 308 -0.85493 -0.85551 0.00058 310 -0.82563 -0.82516 -0.00046 312 -0.79706 -0.79662 -0.00044 314 -0.78492 -0.78538 0.00046 316 -0.79904 -0.79906 0.00002 318 -0.82732 -0.82745 0.00013 320 -0.85480 -0.85497 0.00017 322 -0.87051 -0.87044 -0.00007 324 -0.87010 -0.87014 0.00003 326 -0.85914 -0.85916 0.00002 328 -0.84813 -0.84782 -0.00031 330 -0.84583 -0.84582 -0.00001 332 -0.85710 -0.85780 0.00070 334 -0.88086 -0.88059 -0.00027 336 -0.89367 -0.89288 -0.00079 338 -0.90191 -0.90117 -0.00074 340 -0.89898 -0.89862 -0.00036 342 -0.88457 -0.88461 0.00005 344 -0.86371 -0.86401 0.00030 346 -0.84157 -0.84160 0.00003 348 -0.82180 -0.82134 -0.00046 350 -0.80957 -0.80907 -0.00050 352 -0.81026 -0.80992 -0.00034 354 -0.82322 -0.82300 -0.00022 356 -0.84168 -0.84161 -0.00007 358 -0.85835 -0.85831 -0.00004 360 -0.86886 -0.86880 -0.00006 362 -0.87253 -0.87250 -0.00003 364 -0.87141 -0.87140 -0.00001 366 -0.86890 -0.86900 0.00010 368 -0.86907 -0.86932 0.00026 370 -0.87533 -0.87536 0.00002 372 -0.87394 -0.87391 -0.00003 374 -0.87437 -0.87439 0.00002 376 -0.87291 -0.87307 0.00016 378 -0.86884 -0.86920 0.00035 380 -0.86245 -0.86295 0.00050 382 -0.85489 -0.85542 0.00054 384 -0.84780 -0.84826 0.00046 386 -0.84289 -0.84322 0.00033 388 -0.84140 -0.84161 0.00021 390 -0.84367 -0.84380 0.00013 392 -0.84890 -0.84899 0.00009 394 -0.85549 -0.85557 0.00007 396 -0.86179 -0.86186 0.00007 398 -0.86663 -0.86670 0.00007 400 -0.86960 -0.86967 0.00008 402 -0.87101 -0.87108 0.00008 404 -0.87164 -0.87171 0.00006 406 -0.87233 -0.87235 0.00002 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.36007E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.000 and MAX DIFF: 0.36007E-03 0.11983E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.84013E+00 0.00000E+00 -0.84013E+00 0.00000E+00 0 0 1 0.92779E-18 -0.25585E-17 0.92779E-18 -0.25585E-17 0 0 2 0.70887E-02 0.12216E-16 0.70887E-02 0.12216E-16 0 0 3 0.46644E-17 -0.25971E-17 0.46644E-17 -0.25971E-17 0 0 4 -0.54089E-02 -0.84086E-17 -0.54089E-02 -0.84086E-17 0 0 5 -0.10747E-17 -0.54468E-18 -0.10747E-17 -0.54468E-18 0 0 6 0.43076E-03 -0.18237E-16 0.43076E-03 -0.18237E-16 0 0 7 -0.17851E-17 -0.83895E-18 -0.17851E-17 -0.83895E-18 0 0 8 0.28738E-03 0.16121E-16 0.28738E-03 0.16121E-16 0 0 9 0.14274E-17 -0.68920E-17 0.14274E-17 -0.68920E-17 0 0 10 0.10659E-03 -0.42149E-18 0.10659E-03 -0.42149E-18 0 0 11 -0.52311E-17 0.31962E-17 -0.52311E-17 0.31962E-17 0 0 12 0.12755E-03 -0.16928E-16 0.12755E-03 -0.16928E-16 0 0 13 -0.10747E-17 0.23783E-17 -0.10747E-17 0.23783E-17 0 0 14 -0.60974E-04 0.11409E-16 -0.60974E-04 0.11409E-16 0 0 15 -0.22277E-17 -0.33716E-17 -0.22277E-17 -0.33716E-17 0 0 16 -0.32994E-05 -0.66393E-17 -0.32994E-05 -0.66393E-17 0 0 17 0.92779E-18 0.48077E-17 0.92779E-18 0.48077E-17 0 0 18 -0.27709E-04 -0.38987E-16 -0.27709E-04 -0.38987E-16 0 0 19 -0.25182E-17 0.42288E-17 -0.25182E-17 0.42288E-17 0 0 20 -0.31212E-05 0.10921E-16 -0.31212E-05 0.10921E-16 0 0 21 0.46644E-17 0.84892E-18 0.46644E-17 0.84892E-18 0 0 22 0.31083E-04 -0.30783E-17 0.31083E-04 -0.30783E-17 0 0 23 0.23713E-17 -0.49748E-17 0.23713E-17 -0.49748E-17 0 0 24 -0.80392E-05 -0.47592E-20 -0.80392E-05 -0.47592E-20 0 0 25 -0.17851E-17 0.90835E-17 -0.17851E-17 0.90835E-17 0 0 26 -0.16579E-04 -0.53652E-18 -0.16579E-04 -0.53652E-18 0 0 27 0.83194E-17 -0.68920E-17 0.83194E-17 -0.68920E-17 0 0 28 0.12713E-04 0.13028E-16 0.12713E-04 0.13028E-16 0 0 29 -0.52311E-17 -0.67262E-17 -0.52311E-17 -0.67262E-17 0 0 30 0.89127E-05 -0.12945E-17 0.89127E-05 -0.12945E-17 0 0 31 0.23713E-17 0.68084E-17 0.23713E-17 0.68084E-17 0 0 32 -0.15509E-04 -0.30775E-17 -0.15509E-04 -0.30775E-17 0 0 33 -0.22277E-17 -0.68176E-17 -0.22277E-17 -0.68176E-17 0 0 34 -0.30869E-05 0.18588E-17 -0.30869E-05 0.18588E-17 0 0 35 -0.25182E-17 -0.19796E-17 -0.25182E-17 -0.19796E-17 0 0 36 0.16659E-04 0.00000E+00 0.16659E-04 0.00000E+00 0 0 37 -0.25182E-17 0.19796E-17 -0.25182E-17 0.19796E-17 0 0 38 -0.30869E-05 -0.22520E-17 -0.30869E-05 -0.22520E-17 0 0 39 -0.22277E-17 0.68176E-17 -0.22277E-17 0.68176E-17 0 0 40 -0.15509E-04 0.31658E-17 -0.15509E-04 0.31658E-17 0 0 41 0.23713E-17 -0.68084E-17 0.23713E-17 -0.68084E-17 0 0 42 0.89127E-05 0.13040E-17 0.89127E-05 0.13040E-17 0 0 43 -0.52311E-17 0.67262E-17 -0.52311E-17 0.67262E-17 0 0 44 0.12713E-04 -0.13158E-16 0.12713E-04 -0.13158E-16 0 0 45 0.83194E-17 0.68920E-17 0.83194E-17 0.68920E-17 0 0 46 -0.16579E-04 0.64456E-18 -0.16579E-04 0.64456E-18 0 0 47 -0.17851E-17 -0.90835E-17 -0.17851E-17 -0.90835E-17 0 0 48 -0.80392E-05 0.52351E-19 -0.80392E-05 0.52351E-19 0 0 49 0.23713E-17 0.49748E-17 0.23713E-17 0.49748E-17 0 0 50 0.31083E-04 0.28810E-17 0.31083E-04 0.28810E-17 0 0 51 0.46644E-17 -0.84892E-18 0.46644E-17 -0.84892E-18 0 0 52 -0.31212E-05 -0.10294E-16 -0.31212E-05 -0.10294E-16 0 0 53 -0.25182E-17 -0.42288E-17 -0.25182E-17 -0.42288E-17 0 0 54 -0.27709E-04 0.38987E-16 -0.27709E-04 0.38987E-16 0 0 55 0.92779E-18 -0.48077E-17 0.92779E-18 -0.48077E-17 0 0 56 -0.32994E-05 0.72664E-17 -0.32994E-05 0.72664E-17 0 0 57 -0.22277E-17 0.33716E-17 -0.22277E-17 0.33716E-17 0 0 58 -0.60974E-04 -0.11607E-16 -0.60974E-04 -0.11607E-16 0 0 59 -0.10747E-17 -0.23783E-17 -0.10747E-17 -0.23783E-17 0 0 60 0.12755E-03 0.16938E-16 0.12755E-03 0.16938E-16 0 0 61 -0.52311E-17 -0.31962E-17 -0.52311E-17 -0.31962E-17 0 0 62 0.10659E-03 -0.12028E-17 0.10659E-03 -0.12028E-17 0 0 63 0.14274E-17 0.68920E-17 0.14274E-17 0.68920E-17 0 0 64 0.28738E-03 -0.14366E-16 0.28738E-03 -0.14366E-16 0 0 65 -0.17851E-17 0.83895E-18 -0.17851E-17 0.83895E-18 0 0 66 0.43076E-03 0.18171E-16 0.43076E-03 0.18171E-16 0 0 67 -0.10747E-17 0.54468E-18 -0.10747E-17 0.54468E-18 0 0 68 -0.54089E-02 0.10058E-16 -0.54089E-02 0.10058E-16 0 0 69 0.46644E-17 0.25971E-17 0.46644E-17 0.25971E-17 0 0 70 0.70887E-02 -0.14528E-16 0.70887E-02 -0.14528E-16 0 0 71 0.92779E-18 0.25585E-17 0.92779E-18 0.25585E-17 v-mean, v0,u0 (1.891411154132383E-002,-7.642765298407412E-018) (6.758333459046311E-003,-7.642765298407412E-018) (284.627769392344,0.000000000000000E+000) (-1.215577808227752E-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 : -527.742026 1874.849257 SPHERE CHARGE L= 1 : 0.000816 0.000695 SPHERE CHARGE L= 2 : 0.000288 0.000158 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001144 0.001017 SPHERE CHARGE L= 3 : 0.000774 0.000827 SPHERE CHARGE L= 4 : 0.000049 -0.003284 SPHERE CHARGE L= 4 : 0.000034 0.000010 SPHERE CHARGE L= 4 : 0.000135 -0.002059 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= -527.738229 SPHERE= 2 Fe1 L= 0 : -527.742026 1874.849257 SPHERE CHARGE L= 1 : 0.000816 0.000695 SPHERE CHARGE L= 2 : 0.000288 0.000158 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001144 0.001017 SPHERE CHARGE L= 3 : 0.000774 0.000827 SPHERE CHARGE L= 4 : 0.000049 -0.003284 SPHERE CHARGE L= 4 : 0.000034 0.000010 SPHERE CHARGE L= 4 : 0.000135 -0.002059 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= -527.738229 SPHERE= 3 Fe1 L= 0 : -527.742026 1874.849257 SPHERE CHARGE L= 1 : 0.000816 0.000695 SPHERE CHARGE L= 2 : 0.000288 0.000158 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001144 0.001017 SPHERE CHARGE L= 3 : 0.000774 0.000827 SPHERE CHARGE L= 4 : 0.000049 -0.003284 SPHERE CHARGE L= 4 : 0.000034 0.000010 SPHERE CHARGE L= 4 : 0.000135 -0.002059 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= -527.738229 SPHERE= 4 Fe1 L= 0 : -527.742026 1874.849257 SPHERE CHARGE L= 1 : 0.000816 0.000695 SPHERE CHARGE L= 2 : 0.000288 0.000158 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001144 0.001017 SPHERE CHARGE L= 3 : 0.000774 0.000827 SPHERE CHARGE L= 4 : 0.000049 -0.003284 SPHERE CHARGE L= 4 : 0.000034 0.000010 SPHERE CHARGE L= 4 : 0.000135 -0.002059 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= -527.738229 SPHERE= 5 Si2 L= 0 : -125.106629 391.689931 SPHERE CHARGE L= 1 : -0.000042 -0.000186 SPHERE CHARGE L= 2 : 0.000416 -0.000962 SPHERE CHARGE L= 3 : 0.000106 -0.000016 SPHERE CHARGE L= 3 : 0.000131 -0.000585 SPHERE CHARGE L= 3 : 0.000036 -0.000113 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 : 0.000031 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= -125.105921 SPHERE= 6 Si2 L= 0 : -125.106629 391.689931 SPHERE CHARGE L= 1 : -0.000042 -0.000186 SPHERE CHARGE L= 2 : 0.000416 -0.000962 SPHERE CHARGE L= 3 : 0.000106 -0.000016 SPHERE CHARGE L= 3 : 0.000131 -0.000585 SPHERE CHARGE L= 3 : 0.000036 -0.000113 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 : 0.000031 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= -125.105921 SPHERE= 7 Si2 L= 0 : -125.106629 391.689931 SPHERE CHARGE L= 1 : -0.000042 -0.000186 SPHERE CHARGE L= 2 : 0.000416 -0.000962 SPHERE CHARGE L= 3 : 0.000106 -0.000016 SPHERE CHARGE L= 3 : 0.000131 -0.000585 SPHERE CHARGE L= 3 : 0.000036 -0.000113 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 : 0.000031 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= -125.105921 SPHERE= 8 Si2 L= 0 : -125.106629 391.689931 SPHERE CHARGE L= 1 : -0.000042 -0.000186 SPHERE CHARGE L= 2 : 0.000416 -0.000962 SPHERE CHARGE L= 3 : 0.000106 -0.000016 SPHERE CHARGE L= 3 : 0.000131 -0.000585 SPHERE CHARGE L= 3 : 0.000036 -0.000113 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 : 0.000031 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= -125.105921 PLANE WAVE CONTRIBUTION TOTAL= -0.961805 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -39.890859 SPHERE 2 Si2 = -35.670139 -------------------------------------------------------------------------------- TOTAL VALUE = -2687.899405 (H) :DEN : DENSITY INTEGRALS = -5375.798809 :DEN : DENSITY INTEGRALS = -5375.798809 (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 -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14039 0.96511 -0.82472 v5,v5c,v5x 0.14039 0.96511 -0.82472 =====>>> 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 2. 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 : 0.14 0.00 TIME REANALYSE : 0.2 4. PERCENT