-------------------------------------------------- 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 = 445 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 = 0.284344688 0.000000000 L= 1 M= 0 SPHERE MM = 0.062472732 0.000000000 L= 2 M= 0 SPHERE MM = -0.057697011 0.000000000 L= 3 M= 0 SPHERE MM = 0.021911417 0.000000000 L= 3 M= 3 SPHERE MM = 0.184262255 0.143931648 L= 4 M= 0 SPHERE MM = -0.306743265 0.000000000 L= 4 M= 3 SPHERE MM = -0.054085511 -0.221836468 L= 5 M= 0 SPHERE MM = 0.554843259 0.000000000 L= 5 M= 3 SPHERE MM = -0.006091267 -0.144907822 L= 6 M= 0 SPHERE MM = -0.173075115 0.000000000 L= 6 M= 3 SPHERE MM = 0.252504587 0.028481921 L= 6 M= 6 SPHERE MM = -0.042184174 -0.145129672 L= 3 M=-3 SPHERE MM = -0.184262255 0.143931648 L= 4 M=-3 SPHERE MM = 0.054085511 -0.221836468 L= 5 M=-3 SPHERE MM = 0.006091267 -0.144907822 L= 6 M=-3 SPHERE MM = -0.252504587 0.028481921 L= 6 M=-6 SPHERE MM = -0.042184174 0.145129672 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.364 0.864 0.636 L= 0 M= 0 SPHERE MM = 0.610237538 0.000000000 L= 1 M= 0 SPHERE MM = 0.014526061 0.000000000 L= 2 M= 0 SPHERE MM = -0.102059939 0.000000000 L= 3 M= 0 SPHERE MM = -0.062708172 0.000000000 L= 3 M= 3 SPHERE MM = -0.083438749 -0.039422331 L= 4 M= 0 SPHERE MM = 0.031063203 0.000000000 L= 4 M= 3 SPHERE MM = 0.010964046 -0.011047015 L= 5 M= 0 SPHERE MM = -0.067609235 0.000000000 L= 5 M= 3 SPHERE MM = -0.020103496 0.021549903 L= 6 M= 0 SPHERE MM = -0.037360567 0.000000000 L= 6 M= 3 SPHERE MM = 0.046867227 -0.004139708 L= 6 M= 6 SPHERE MM = -0.006383862 -0.003385257 L= 3 M=-3 SPHERE MM = 0.083438749 -0.039422331 L= 4 M=-3 SPHERE MM = -0.010964046 -0.011047015 L= 5 M=-3 SPHERE MM = 0.020103496 0.021549903 L= 6 M=-3 SPHERE MM = -0.046867227 -0.004139708 L= 6 M=-6 SPHERE MM = -0.006383862 0.003385257 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.763967907 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.063205024 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.069364541 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.021169372 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.178386516 -0.141124792 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.197268517 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.060766588 0.161738563 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.531940456 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.003316323 0.138731532 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.168539270 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.244700063 -0.027195875 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.039499978 0.141166817 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.178386516 -0.141124792 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.060766588 0.161738563 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.003316323 0.138731532 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.244700063 -0.027195875 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.039499978 -0.141166817 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.585298014 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.015733909 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.104328957 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.061858227 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.083759609 0.039258995 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.031575882 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.010456858 0.011170481 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.065996646 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.019390465 -0.021412686 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.037283654 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.046795196 0.004033201 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.006424981 0.003395393 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.083759609 0.039258995 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.010456858 0.011170481 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.019390465 -0.021412686 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.046795196 0.004033201 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.006424981 -0.003395393 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.048312594 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.000732293 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.011667529 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.000742044 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.005875739 0.002806857 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.109474748 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.006681078 -0.060097905 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.022902803 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.002774943 -0.006176291 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.004535845 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.007804525 0.001286046 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.002684196 -0.003962855 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.005875739 0.002806857 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.006681078 -0.060097905 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.002774943 -0.006176291 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.007804525 0.001286046 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.002684196 0.003962855 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.195535552 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.001207848 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.002269018 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.000849944 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.000320860 -0.000163336 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000512680 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.000507188 0.000123466 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.001612590 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.000713031 0.000137217 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000076914 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.000072031 -0.000106508 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = 0.000041120 0.000010136 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.000320860 -0.000163336 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.000507188 0.000123466 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.000713031 0.000137217 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.000072031 -0.000106508 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = 0.000041120 -0.000010136 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 = 0.64175E+00 :EFG001: EFG = 2.39976 *10**21 V / m**2 V20 TOT/SRF= 2.07826 0.10617 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 -1.19988 0.00000 0.00000 -1.19988 0.00000 0.00000 0.00000 -1.19988 0.00000 0.00000 -1.19988 0.00000 0.00000 0.00000 2.39976 0.00000 0.00000 2.39976 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 = 0.38437E+00 :EFG002: EFG = -3.13068 *10**21 V / m**2 V20 TOT/SRF= -2.71125 0.05509 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 1.56534 0.00000 0.00000 1.56534 0.00000 0.00000 0.00000 1.56534 0.00000 0.00000 1.56534 0.00000 0.00000 0.00000 -3.13068 0.00000 0.00000 -3.13068 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 -0.86520 -0.86324 -0.00196 4 -0.87917 -0.87777 -0.00140 6 -0.89133 -0.89102 -0.00031 8 -0.89928 -0.90003 0.00074 10 -0.90150 -0.90268 0.00118 12 -0.89767 -0.89848 0.00080 14 -0.88888 -0.88888 0.00000 16 -0.87753 -0.87694 -0.00059 18 -0.86679 -0.86609 -0.00070 20 -0.85894 -0.85846 -0.00048 22 -0.85405 -0.85391 -0.00014 24 -0.85035 -0.85057 0.00022 26 -0.84612 -0.84668 0.00056 28 -0.84121 -0.84202 0.00081 30 -0.83713 -0.83791 0.00079 32 -0.83587 -0.83621 0.00034 34 -0.83889 -0.83840 -0.00049 36 -0.84665 -0.84523 -0.00141 38 -0.81893 -0.81655 -0.00238 40 -0.84710 -0.84460 -0.00249 42 -0.87729 -0.87607 -0.00122 44 -0.90145 -0.90269 0.00124 46 -0.91364 -0.91736 0.00373 48 -0.91174 -0.91603 0.00429 50 -0.89703 -0.89957 0.00254 52 -0.87404 -0.87462 0.00057 54 -0.85271 -0.85298 0.00027 56 -0.84631 -0.84654 0.00023 58 -0.85801 -0.85734 -0.00068 60 -0.87384 -0.87246 -0.00139 62 -0.87534 -0.87404 -0.00130 64 -0.85782 -0.85712 -0.00070 66 -0.83184 -0.83276 0.00092 68 -0.81061 -0.81264 0.00203 70 -0.79853 -0.80001 0.00148 72 -0.79663 -0.79655 -0.00008 74 -0.80813 -0.80633 -0.00179 76 -0.78326 -0.78429 0.00103 78 -0.81733 -0.81837 0.00104 80 -0.85129 -0.85011 -0.00118 82 -0.87234 -0.87027 -0.00207 84 -0.87447 -0.87194 -0.00253 86 -0.86219 -0.85897 -0.00321 88 -0.84259 -0.84010 -0.00249 90 -0.82400 -0.82385 -0.00016 92 -0.82250 -0.82390 0.00139 94 -0.85466 -0.85346 -0.00120 96 -0.90475 -0.90307 -0.00168 98 -0.93029 -0.93231 0.00203 100 -0.91087 -0.91004 -0.00083 102 -0.86077 -0.85905 -0.00173 104 -0.82009 -0.82148 0.00139 106 -0.79724 -0.79804 0.00080 108 -0.77247 -0.77213 -0.00034 110 -0.75656 -0.75699 0.00044 112 -0.74998 -0.74895 -0.00103 114 -0.77596 -0.77824 0.00228 116 -0.80339 -0.80535 0.00196 118 -0.82794 -0.82730 -0.00064 120 -0.82333 -0.82444 0.00112 122 -0.79590 -0.79756 0.00166 124 -0.77762 -0.77684 -0.00078 126 -0.77901 -0.77728 -0.00172 128 -0.79276 -0.79389 0.00113 130 -0.82481 -0.82594 0.00113 132 -0.88203 -0.88015 -0.00188 134 -0.93446 -0.93741 0.00295 136 -0.93816 -0.94192 0.00376 138 -0.88834 -0.88619 -0.00214 140 -0.84322 -0.84358 0.00036 142 -0.83681 -0.83716 0.00035 144 -0.80984 -0.80703 -0.00282 146 -0.75248 -0.75354 0.00107 148 -0.73804 -0.73882 0.00078 150 -0.78585 -0.78158 -0.00427 152 -0.79592 -0.79700 0.00108 154 -0.82211 -0.82036 -0.00175 156 -0.83558 -0.83526 -0.00032 158 -0.80003 -0.80112 0.00109 160 -0.74772 -0.75128 0.00356 162 -0.73825 -0.74033 0.00208 164 -0.77159 -0.77163 0.00005 166 -0.81216 -0.81326 0.00110 168 -0.84265 -0.84356 0.00091 170 -0.87753 -0.87596 -0.00157 172 -0.90376 -0.90205 -0.00172 174 -0.88322 -0.88162 -0.00160 176 -0.85330 -0.85324 -0.00006 178 -0.87650 -0.87650 0.00000 180 -0.88029 -0.88068 0.00039 182 -0.81201 -0.80863 -0.00338 184 -0.74912 -0.75407 0.00495 186 -0.81750 -0.81480 -0.00270 188 -0.81685 -0.81848 0.00163 190 -0.81548 -0.81556 0.00008 192 -0.84487 -0.84427 -0.00060 194 -0.84336 -0.84493 0.00157 196 -0.79696 -0.79196 -0.00500 198 -0.75311 -0.75048 -0.00263 200 -0.76748 -0.76814 0.00065 202 -0.82896 -0.82638 -0.00259 204 -0.86607 -0.86472 -0.00136 206 -0.85815 -0.85772 -0.00044 208 -0.84520 -0.84527 0.00007 210 -0.84001 -0.83979 -0.00022 212 -0.83442 -0.83575 0.00134 214 -0.87468 -0.87359 -0.00109 216 -0.91541 -0.91989 0.00448 218 -0.88048 -0.87848 -0.00200 220 -0.80040 -0.80334 0.00295 222 -0.80253 -0.80102 -0.00150 224 -0.84461 -0.84716 0.00254 226 -0.81344 -0.81500 0.00155 228 -0.81332 -0.81135 -0.00196 230 -0.83544 -0.83610 0.00066 232 -0.82353 -0.82497 0.00144 234 -0.78833 -0.78655 -0.00178 236 -0.77711 -0.77996 0.00285 238 -0.83085 -0.83014 -0.00071 240 -0.89571 -0.89609 0.00038 242 -0.90476 -0.90700 0.00224 244 -0.86018 -0.86045 0.00027 246 -0.81421 -0.81545 0.00125 248 -0.79927 -0.80115 0.00189 250 -0.82970 -0.82862 -0.00108 252 -0.88475 -0.88380 -0.00094 254 -0.89131 -0.89093 -0.00039 256 -0.84190 -0.84089 -0.00101 258 -0.82662 -0.82700 0.00038 260 -0.84528 -0.84477 -0.00051 262 -0.82332 -0.82114 -0.00217 264 -0.79016 -0.79039 0.00023 266 -0.79691 -0.79699 0.00009 268 -0.81211 -0.81413 0.00201 270 -0.80676 -0.80809 0.00132 272 -0.79581 -0.79730 0.00149 274 -0.81655 -0.81794 0.00139 276 -0.87402 -0.87250 -0.00152 278 -0.90896 -0.91166 0.00270 280 -0.88825 -0.88929 0.00103 282 -0.82943 -0.82720 -0.00223 284 -0.78082 -0.77992 -0.00090 286 -0.77605 -0.77602 -0.00004 288 -0.81148 -0.80951 -0.00197 290 -0.83863 -0.83787 -0.00076 292 -0.83015 -0.83016 0.00001 294 -0.82391 -0.82269 -0.00121 296 -0.84156 -0.84054 -0.00102 298 -0.81752 -0.81670 -0.00082 300 -0.80152 -0.80184 0.00032 302 -0.79940 -0.79869 -0.00071 304 -0.81536 -0.81327 -0.00209 306 -0.82665 -0.82490 -0.00176 308 -0.82482 -0.82298 -0.00185 310 -0.82198 -0.82074 -0.00124 312 -0.83430 -0.83359 -0.00071 314 -0.85503 -0.85290 -0.00213 316 -0.85352 -0.84995 -0.00357 318 -0.81769 -0.81380 -0.00389 320 -0.76916 -0.76843 -0.00072 322 -0.74361 -0.74505 0.00144 324 -0.75225 -0.75308 0.00083 326 -0.77409 -0.77602 0.00193 328 -0.78788 -0.79134 0.00346 330 -0.79745 -0.79913 0.00168 332 -0.81259 -0.81181 -0.00079 334 -0.81158 -0.81388 0.00230 336 -0.81778 -0.82036 0.00258 338 -0.82585 -0.82723 0.00138 340 -0.83747 -0.83771 0.00024 342 -0.84684 -0.84727 0.00043 344 -0.84823 -0.84865 0.00042 346 -0.84117 -0.84082 -0.00035 348 -0.82930 -0.82929 -0.00001 350 -0.81617 -0.81804 0.00188 352 -0.80091 -0.80426 0.00336 354 -0.77931 -0.78375 0.00444 356 -0.75452 -0.75987 0.00535 358 -0.73924 -0.74300 0.00376 360 -0.74106 -0.74086 -0.00020 362 -0.75427 -0.75181 -0.00246 364 -0.76970 -0.76787 -0.00183 366 -0.78360 -0.78317 -0.00043 368 -0.79648 -0.79713 0.00065 370 -0.80749 -0.80926 0.00177 372 -0.82548 -0.82607 0.00058 374 -0.83285 -0.83432 0.00148 376 -0.83899 -0.84093 0.00195 378 -0.84286 -0.84488 0.00202 380 -0.84332 -0.84494 0.00162 382 -0.83966 -0.84044 0.00078 384 -0.83195 -0.83182 -0.00012 386 -0.82100 -0.82037 -0.00062 388 -0.80823 -0.80761 -0.00061 390 -0.79553 -0.79499 -0.00054 392 -0.78507 -0.78407 -0.00101 394 -0.77886 -0.77656 -0.00230 396 -0.77785 -0.77381 -0.00404 398 -0.78147 -0.77609 -0.00537 400 -0.78813 -0.78248 -0.00565 402 -0.79625 -0.79143 -0.00483 404 -0.80482 -0.80152 -0.00330 406 -0.81333 -0.81176 -0.00157 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.18924E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.260 and MAX DIFF: 0.18924E-02 0.56635E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.87169 -0.87141 -0.00028 4 -0.86133 -0.86076 -0.00057 6 -0.85335 -0.85259 -0.00076 8 -0.84912 -0.84827 -0.00086 10 -0.84924 -0.84840 -0.00084 12 -0.85319 -0.85251 -0.00068 14 -0.85974 -0.85933 -0.00041 16 -0.86758 -0.86742 -0.00016 18 -0.87574 -0.87573 -0.00001 20 -0.88377 -0.88379 0.00002 22 -0.89147 -0.89148 0.00001 24 -0.89856 -0.89861 0.00004 26 -0.90437 -0.90454 0.00017 28 -0.90788 -0.90826 0.00037 30 -0.90814 -0.90870 0.00056 32 -0.90469 -0.90532 0.00063 34 -0.89776 -0.89827 0.00051 36 -0.88821 -0.88845 0.00024 38 -0.86605 -0.86601 -0.00004 40 -0.84490 -0.84475 -0.00015 42 -0.82341 -0.82355 0.00014 44 -0.80776 -0.80822 0.00046 46 -0.80489 -0.80489 0.00000 48 -0.81526 -0.81470 -0.00056 50 -0.83302 -0.83273 -0.00029 52 -0.85187 -0.85218 0.00031 54 -0.86770 -0.86825 0.00055 56 -0.87865 -0.87913 0.00048 58 -0.88597 -0.88627 0.00030 60 -0.89333 -0.89333 0.00001 62 -0.90275 -0.90246 -0.00029 64 -0.91228 -0.91193 -0.00035 66 -0.91795 -0.91787 -0.00008 68 -0.91667 -0.91697 0.00031 70 -0.90786 -0.90831 0.00045 72 -0.89343 -0.89375 0.00031 74 -0.87578 -0.87586 0.00008 76 -0.85664 -0.85667 0.00003 78 -0.83174 -0.83159 -0.00016 80 -0.80200 -0.80243 0.00043 82 -0.78402 -0.78507 0.00105 84 -0.79062 -0.79090 0.00028 86 -0.81578 -0.81567 -0.00011 88 -0.84595 -0.84614 0.00019 90 -0.87338 -0.87347 0.00009 92 -0.89180 -0.89157 -0.00023 94 -0.89530 -0.89506 -0.00025 96 -0.88936 -0.88952 0.00016 98 -0.88789 -0.88803 0.00015 100 -0.89372 -0.89361 -0.00011 102 -0.90001 -0.89958 -0.00043 104 -0.90138 -0.90091 -0.00047 106 -0.89613 -0.89582 -0.00031 108 -0.88642 -0.88615 -0.00027 110 -0.87651 -0.87638 -0.00013 112 -0.87168 -0.87168 0.00000 114 -0.86097 -0.86088 -0.00009 116 -0.83390 -0.83341 -0.00049 118 -0.80622 -0.80550 -0.00072 120 -0.79751 -0.79716 -0.00035 122 -0.81524 -0.81509 -0.00015 124 -0.84406 -0.84428 0.00022 126 -0.87311 -0.87296 -0.00015 128 -0.90165 -0.90144 -0.00021 130 -0.91607 -0.91582 -0.00025 132 -0.90453 -0.90408 -0.00045 134 -0.88756 -0.88769 0.00013 136 -0.88642 -0.88660 0.00017 138 -0.88846 -0.88870 0.00024 140 -0.88139 -0.88179 0.00039 142 -0.86988 -0.87019 0.00031 144 -0.86100 -0.86110 0.00010 146 -0.86161 -0.86169 0.00008 148 -0.86996 -0.86994 -0.00002 150 -0.87301 -0.87301 0.00000 152 -0.86394 -0.86438 0.00045 154 -0.84644 -0.84682 0.00038 156 -0.83158 -0.83136 -0.00022 158 -0.83406 -0.83403 -0.00003 160 -0.85348 -0.85337 -0.00010 162 -0.86875 -0.86873 -0.00002 164 -0.88517 -0.88508 -0.00009 166 -0.90788 -0.90860 0.00072 168 -0.91109 -0.91128 0.00018 170 -0.89286 -0.89288 0.00002 172 -0.89127 -0.89131 0.00004 174 -0.90291 -0.90256 -0.00035 176 -0.89175 -0.89178 0.00003 178 -0.85937 -0.85954 0.00018 180 -0.83126 -0.83116 -0.00010 182 -0.82656 -0.82668 0.00012 184 -0.84822 -0.84812 -0.00010 186 -0.86173 -0.86218 0.00045 188 -0.87789 -0.87759 -0.00030 190 -0.88252 -0.88263 0.00011 192 -0.87515 -0.87539 0.00025 194 -0.86173 -0.86224 0.00051 196 -0.86530 -0.86552 0.00022 198 -0.87248 -0.87243 -0.00005 200 -0.86535 -0.86542 0.00007 202 -0.86788 -0.86783 -0.00005 204 -0.88154 -0.88138 -0.00016 206 -0.88105 -0.88117 0.00011 208 -0.88492 -0.88519 0.00027 210 -0.91020 -0.90963 -0.00057 212 -0.91468 -0.91511 0.00043 214 -0.87657 -0.87622 -0.00035 216 -0.82267 -0.82196 -0.00071 218 -0.79342 -0.79358 0.00016 220 -0.80968 -0.80940 -0.00028 222 -0.84697 -0.84723 0.00026 224 -0.88091 -0.88085 -0.00005 226 -0.90899 -0.90821 -0.00078 228 -0.91797 -0.91789 -0.00007 230 -0.89928 -0.89881 -0.00046 232 -0.87726 -0.87701 -0.00024 234 -0.87165 -0.87171 0.00006 236 -0.85767 -0.85753 -0.00014 238 -0.83272 -0.83274 0.00002 240 -0.82868 -0.82835 -0.00033 242 -0.84305 -0.84236 -0.00069 244 -0.86060 -0.86109 0.00049 246 -0.89045 -0.89021 -0.00024 248 -0.91140 -0.91161 0.00021 250 -0.89174 -0.89218 0.00044 252 -0.83979 -0.83933 -0.00046 254 -0.79264 -0.79384 0.00120 256 -0.78882 -0.78886 0.00004 258 -0.82292 -0.82256 -0.00036 260 -0.87489 -0.87514 0.00025 262 -0.91437 -0.91422 -0.00015 264 -0.93933 -0.94021 0.00089 266 -0.93290 -0.93325 0.00035 268 -0.90130 -0.90054 -0.00076 270 -0.87271 -0.87301 0.00030 272 -0.85162 -0.85185 0.00023 274 -0.82108 -0.82051 -0.00057 276 -0.79368 -0.79479 0.00111 278 -0.79785 -0.79804 0.00019 280 -0.82426 -0.82399 -0.00027 282 -0.85672 -0.85691 0.00018 284 -0.88366 -0.88339 -0.00027 286 -0.88596 -0.88593 -0.00003 288 -0.86032 -0.86028 -0.00004 290 -0.82574 -0.82584 0.00010 292 -0.80907 -0.80871 -0.00036 294 -0.82202 -0.82144 -0.00058 296 -0.85499 -0.85529 0.00030 298 -0.89755 -0.89733 -0.00022 300 -0.92466 -0.92455 -0.00011 302 -0.93285 -0.93327 0.00042 304 -0.91594 -0.91584 -0.00010 306 -0.88520 -0.88537 0.00016 308 -0.85502 -0.85560 0.00058 310 -0.82571 -0.82525 -0.00046 312 -0.79714 -0.79670 -0.00044 314 -0.78501 -0.78547 0.00046 316 -0.79915 -0.79917 0.00002 318 -0.82741 -0.82754 0.00013 320 -0.85483 -0.85500 0.00017 322 -0.87048 -0.87041 -0.00007 324 -0.87005 -0.87009 0.00003 326 -0.85909 -0.85911 0.00001 328 -0.84810 -0.84779 -0.00031 330 -0.84585 -0.84584 -0.00001 332 -0.85717 -0.85787 0.00070 334 -0.88091 -0.88064 -0.00027 336 -0.89370 -0.89291 -0.00079 338 -0.90193 -0.90119 -0.00074 340 -0.89901 -0.89865 -0.00036 342 -0.88463 -0.88468 0.00005 344 -0.86382 -0.86412 0.00030 346 -0.84171 -0.84174 0.00003 348 -0.82196 -0.82151 -0.00046 350 -0.80975 -0.80925 -0.00050 352 -0.81044 -0.81010 -0.00034 354 -0.82338 -0.82316 -0.00022 356 -0.84181 -0.84173 -0.00007 358 -0.85843 -0.85839 -0.00004 360 -0.86890 -0.86884 -0.00006 362 -0.87255 -0.87252 -0.00004 364 -0.87142 -0.87142 -0.00001 366 -0.86892 -0.86902 0.00011 368 -0.86910 -0.86936 0.00026 370 -0.87539 -0.87541 0.00002 372 -0.87402 -0.87399 -0.00003 374 -0.87446 -0.87447 0.00002 376 -0.87301 -0.87317 0.00016 378 -0.86895 -0.86931 0.00035 380 -0.86257 -0.86307 0.00050 382 -0.85503 -0.85557 0.00054 384 -0.84796 -0.84842 0.00046 386 -0.84305 -0.84339 0.00033 388 -0.84156 -0.84178 0.00021 390 -0.84383 -0.84396 0.00013 392 -0.84904 -0.84913 0.00009 394 -0.85562 -0.85569 0.00008 396 -0.86190 -0.86197 0.00007 398 -0.86672 -0.86679 0.00007 400 -0.86967 -0.86975 0.00008 402 -0.87108 -0.87116 0.00008 404 -0.87171 -0.87178 0.00006 406 -0.87241 -0.87243 0.00002 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.35912E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.000 and MAX DIFF: 0.35912E-03 0.11986E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.84011E+00 0.00000E+00 -0.84011E+00 0.00000E+00 0 0 1 0.15438E-17 0.25603E-17 0.15438E-17 0.25603E-17 0 0 2 0.70994E-02 -0.14849E-16 0.70994E-02 -0.14849E-16 0 0 3 -0.17660E-17 0.87409E-18 -0.17660E-17 0.87409E-18 0 0 4 -0.54183E-02 -0.61679E-17 -0.54183E-02 -0.61679E-17 0 0 5 -0.93880E-18 -0.46147E-17 -0.93880E-18 -0.46147E-17 0 0 6 0.43185E-03 0.96992E-17 0.43185E-03 0.96992E-17 0 0 7 -0.38818E-17 -0.27449E-17 -0.38818E-17 -0.27449E-17 0 0 8 0.28891E-03 -0.15126E-17 0.28891E-03 -0.15126E-17 0 0 9 -0.12775E-16 -0.54106E-33 -0.12775E-16 -0.54106E-33 0 0 10 0.10591E-03 0.28427E-17 0.10591E-03 0.28427E-17 0 0 11 -0.12607E-16 0.38767E-18 -0.12607E-16 0.38767E-18 0 0 12 0.12744E-03 -0.33314E-19 0.12744E-03 -0.33314E-19 0 0 13 -0.45503E-17 0.46147E-17 -0.45503E-17 0.46147E-17 0 0 14 -0.60767E-04 0.55597E-18 -0.60767E-04 0.55597E-18 0 0 15 -0.17660E-17 0.50946E-17 -0.17660E-17 0.50946E-17 0 0 16 -0.32538E-05 0.83272E-17 -0.32538E-05 0.83272E-17 0 0 17 0.52814E-20 -0.25603E-17 0.52814E-20 -0.25603E-17 0 0 18 -0.27873E-04 0.00000E+00 -0.27873E-04 0.00000E+00 0 0 19 0.45742E-17 -0.42271E-17 0.45742E-17 -0.42271E-17 0 0 20 -0.30944E-05 0.16752E-17 -0.30944E-05 0.16752E-17 0 0 21 0.42027E-17 0.87409E-18 0.42027E-17 0.87409E-18 0 0 22 0.31213E-04 -0.89853E-17 0.31213E-04 -0.89853E-17 0 0 23 0.37040E-17 -0.18463E-18 0.37040E-17 -0.18463E-18 0 0 24 -0.80987E-05 -0.14278E-19 -0.80987E-05 -0.14278E-19 0 0 25 0.88742E-17 -0.27449E-17 0.88742E-17 -0.27449E-17 0 0 26 -0.16675E-04 0.11383E-17 -0.16675E-04 0.11383E-17 0 0 27 0.79014E-17 -0.54106E-33 0.79014E-17 -0.54106E-33 0 0 28 0.12799E-04 0.90090E-18 0.12799E-04 0.90090E-18 0 0 29 0.14857E-18 0.38767E-18 0.14857E-18 0.38767E-18 0 0 30 0.89733E-05 0.97563E-17 0.89733E-05 0.97563E-17 0 0 31 0.92543E-19 0.18463E-18 0.92543E-19 0.18463E-18 0 0 32 -0.15614E-04 0.31878E-17 -0.15614E-04 0.31878E-17 0 0 33 0.42027E-17 0.50946E-17 0.42027E-17 0.50946E-17 0 0 34 -0.31079E-05 -0.66943E-17 -0.31079E-05 -0.66943E-17 0 0 35 0.30357E-17 0.42271E-17 0.30357E-17 0.42271E-17 0 0 36 0.16772E-04 0.00000E+00 0.16772E-04 0.00000E+00 0 0 37 0.30357E-17 -0.42271E-17 0.30357E-17 -0.42271E-17 0 0 38 -0.31079E-05 0.66248E-17 -0.31079E-05 0.66248E-17 0 0 39 0.42027E-17 -0.50946E-17 0.42027E-17 -0.50946E-17 0 0 40 -0.15614E-04 -0.32743E-17 -0.15614E-04 -0.32743E-17 0 0 41 0.92543E-19 -0.18463E-18 0.92543E-19 -0.18463E-18 0 0 42 0.89733E-05 -0.97468E-17 0.89733E-05 -0.97468E-17 0 0 43 0.14857E-18 -0.38767E-18 0.14857E-18 -0.38767E-18 0 0 44 0.12799E-04 -0.98906E-18 0.12799E-04 -0.98906E-18 0 0 45 0.79014E-17 -0.54106E-33 0.79014E-17 -0.54106E-33 0 0 46 -0.16675E-04 -0.11360E-17 -0.16675E-04 -0.11360E-17 0 0 47 0.88742E-17 0.27449E-17 0.88742E-17 0.27449E-17 0 0 48 -0.80987E-05 0.42833E-19 -0.80987E-05 0.42833E-19 0 0 49 0.37040E-17 0.18463E-18 0.37040E-17 0.18463E-18 0 0 50 0.31213E-04 0.84753E-17 0.31213E-04 0.84753E-17 0 0 51 0.42027E-17 -0.87409E-18 0.42027E-17 -0.87409E-18 0 0 52 -0.30944E-05 -0.81048E-18 -0.30944E-05 -0.81048E-18 0 0 53 0.45742E-17 0.42271E-17 0.45742E-17 0.42271E-17 0 0 54 -0.27873E-04 0.00000E+00 -0.27873E-04 0.00000E+00 0 0 55 0.52814E-20 0.25603E-17 0.52814E-20 0.25603E-17 0 0 56 -0.32538E-05 -0.74624E-17 -0.32538E-05 -0.74624E-17 0 0 57 -0.17660E-17 -0.50946E-17 -0.17660E-17 -0.50946E-17 0 0 58 -0.60767E-04 -0.76147E-18 -0.60767E-04 -0.76147E-18 0 0 59 -0.45503E-17 -0.46147E-17 -0.45503E-17 -0.46147E-17 0 0 60 0.12744E-03 0.61869E-19 0.12744E-03 0.61869E-19 0 0 61 -0.12607E-16 -0.38767E-18 -0.12607E-16 -0.38767E-18 0 0 62 0.10591E-03 -0.48202E-17 0.10591E-03 -0.48202E-17 0 0 63 -0.12775E-16 -0.54106E-33 -0.12775E-16 -0.54106E-33 0 0 64 0.28891E-03 0.27665E-17 0.28891E-03 0.27665E-17 0 0 65 -0.38818E-17 0.27449E-17 -0.38818E-17 0.27449E-17 0 0 66 0.43185E-03 -0.97659E-17 0.43185E-03 -0.97659E-17 0 0 67 -0.93880E-18 0.46147E-17 -0.93880E-18 0.46147E-17 0 0 68 -0.54183E-02 0.79755E-17 -0.54183E-02 0.79755E-17 0 0 69 -0.17660E-17 -0.87409E-18 -0.17660E-17 -0.87409E-18 0 0 70 0.70994E-02 0.12993E-16 0.70994E-02 0.12993E-16 0 0 71 0.15438E-17 -0.25603E-17 0.15438E-17 -0.25603E-17 v-mean, v0,u0 (1.891555670870277E-002,-7.496492278342199E-018) (6.755192112944638E-003,-7.496492278342199E-018) (284.627769392344,0.000000000000000E+000) (-1.216036459575814E-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 : -527.755052 1874.839199 SPHERE CHARGE L= 1 : 0.000815 0.000701 SPHERE CHARGE L= 2 : 0.000308 0.000205 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001140 0.001021 SPHERE CHARGE L= 3 : 0.000774 0.000827 SPHERE CHARGE L= 4 : 0.000058 -0.002996 SPHERE CHARGE L= 4 : 0.000033 0.000010 SPHERE CHARGE L= 4 : 0.000139 -0.001854 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 0.000067 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= -527.751229 SPHERE= 2 Fe1 L= 0 : -527.755052 1874.839199 SPHERE CHARGE L= 1 : 0.000815 0.000701 SPHERE CHARGE L= 2 : 0.000308 0.000205 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001140 0.001021 SPHERE CHARGE L= 3 : 0.000774 0.000827 SPHERE CHARGE L= 4 : 0.000058 -0.002996 SPHERE CHARGE L= 4 : 0.000033 0.000010 SPHERE CHARGE L= 4 : 0.000139 -0.001854 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 0.000067 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= -527.751229 SPHERE= 3 Fe1 L= 0 : -527.755052 1874.839199 SPHERE CHARGE L= 1 : 0.000815 0.000701 SPHERE CHARGE L= 2 : 0.000308 0.000205 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001140 0.001021 SPHERE CHARGE L= 3 : 0.000774 0.000827 SPHERE CHARGE L= 4 : 0.000058 -0.002996 SPHERE CHARGE L= 4 : 0.000033 0.000010 SPHERE CHARGE L= 4 : 0.000139 -0.001854 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 0.000067 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= -527.751229 SPHERE= 4 Fe1 L= 0 : -527.755052 1874.839199 SPHERE CHARGE L= 1 : 0.000815 0.000701 SPHERE CHARGE L= 2 : 0.000308 0.000205 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001140 0.001021 SPHERE CHARGE L= 3 : 0.000774 0.000827 SPHERE CHARGE L= 4 : 0.000058 -0.002996 SPHERE CHARGE L= 4 : 0.000033 0.000010 SPHERE CHARGE L= 4 : 0.000139 -0.001854 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 0.000067 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= -527.751229 SPHERE= 5 Si2 L= 0 : -125.107741 391.690138 SPHERE CHARGE L= 1 : -0.000039 -0.000178 SPHERE CHARGE L= 2 : 0.000417 -0.000963 SPHERE CHARGE L= 3 : 0.000105 -0.000014 SPHERE CHARGE L= 3 : 0.000131 -0.000580 SPHERE CHARGE L= 3 : 0.000036 -0.000116 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= -125.107031 SPHERE= 6 Si2 L= 0 : -125.107741 391.690138 SPHERE CHARGE L= 1 : -0.000039 -0.000178 SPHERE CHARGE L= 2 : 0.000417 -0.000963 SPHERE CHARGE L= 3 : 0.000105 -0.000014 SPHERE CHARGE L= 3 : 0.000131 -0.000580 SPHERE CHARGE L= 3 : 0.000036 -0.000116 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= -125.107031 SPHERE= 7 Si2 L= 0 : -125.107741 391.690138 SPHERE CHARGE L= 1 : -0.000039 -0.000178 SPHERE CHARGE L= 2 : 0.000417 -0.000963 SPHERE CHARGE L= 3 : 0.000105 -0.000014 SPHERE CHARGE L= 3 : 0.000131 -0.000580 SPHERE CHARGE L= 3 : 0.000036 -0.000116 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= -125.107031 SPHERE= 8 Si2 L= 0 : -125.107741 391.690138 SPHERE CHARGE L= 1 : -0.000039 -0.000178 SPHERE CHARGE L= 2 : 0.000417 -0.000963 SPHERE CHARGE L= 3 : 0.000105 -0.000014 SPHERE CHARGE L= 3 : 0.000131 -0.000580 SPHERE CHARGE L= 3 : 0.000036 -0.000116 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= -125.107031 PLANE WAVE CONTRIBUTION TOTAL= -0.961358 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -39.877749 SPHERE 2 Si2 = -35.666502 -------------------------------------------------------------------------------- TOTAL VALUE = -2687.938645 (H) :DEN : DENSITY INTEGRALS = -5375.877290 :DEN : DENSITY INTEGRALS = -5375.877290 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14032 0.96500 -0.82468 v5,v5c,v5x 0.14032 0.96500 -0.82468 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 4.4 100. PERCENT TIME MULTIPOLMOMENTS: 0.1 1. PERCENT TIME COULOMB POT INT: 0.0 1. PERCENT TIME COULOMB POT RMT: 0.0 1. PERCENT TIME COULOMB POT SPH: 0.1 2. PERCENT TIME XCPOT SPHERES : 2.2 51. PERCENT TIME XCPOT INTERST : 1.6 37. PERCENT TIME TOTAL ENERGY : 0.1 3. PERCENT TIME REAN0, REAN3 : 0.14 0.00 TIME REANALYSE : 0.2 5. PERCENT