-------------------------------------------------- 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 = 558 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 = 0.284402094 0.000000000 L= 1 M= 0 SPHERE MM = 0.062466081 0.000000000 L= 2 M= 0 SPHERE MM = -0.057647269 0.000000000 L= 3 M= 0 SPHERE MM = 0.021926419 0.000000000 L= 3 M= 3 SPHERE MM = 0.184313011 0.143951196 L= 4 M= 0 SPHERE MM = -0.306772483 0.000000000 L= 4 M= 3 SPHERE MM = -0.054035830 -0.221770679 L= 5 M= 0 SPHERE MM = 0.554892298 0.000000000 L= 5 M= 3 SPHERE MM = -0.006031323 -0.144927381 L= 6 M= 0 SPHERE MM = -0.173033332 0.000000000 L= 6 M= 3 SPHERE MM = 0.252528700 0.028476259 L= 6 M= 6 SPHERE MM = -0.042197754 -0.145131899 L= 3 M=-3 SPHERE MM = -0.184313011 0.143951196 L= 4 M=-3 SPHERE MM = 0.054035830 -0.221770679 L= 5 M=-3 SPHERE MM = 0.006031323 -0.144927381 L= 6 M=-3 SPHERE MM = -0.252528700 0.028476259 L= 6 M=-6 SPHERE MM = -0.042197754 0.145131899 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.364 0.864 0.636 L= 0 M= 0 SPHERE MM = 0.610222475 0.000000000 L= 1 M= 0 SPHERE MM = 0.014528477 0.000000000 L= 2 M= 0 SPHERE MM = -0.102051052 0.000000000 L= 3 M= 0 SPHERE MM = -0.062699496 0.000000000 L= 3 M= 3 SPHERE MM = -0.083468189 -0.039431132 L= 4 M= 0 SPHERE MM = 0.031082480 0.000000000 L= 4 M= 3 SPHERE MM = 0.010953147 -0.011045456 L= 5 M= 0 SPHERE MM = -0.067602583 0.000000000 L= 5 M= 3 SPHERE MM = -0.020101153 0.021549288 L= 6 M= 0 SPHERE MM = -0.037362251 0.000000000 L= 6 M= 3 SPHERE MM = 0.046870004 -0.004144839 L= 6 M= 6 SPHERE MM = -0.006384951 -0.003389073 L= 3 M=-3 SPHERE MM = 0.083468189 -0.039431132 L= 4 M=-3 SPHERE MM = -0.010953147 -0.011045456 L= 5 M=-3 SPHERE MM = 0.020101153 0.021549288 L= 6 M=-3 SPHERE MM = -0.046870004 -0.004144839 L= 6 M=-6 SPHERE MM = -0.006384951 0.003389073 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.763967198 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.063191264 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.069344037 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.021181670 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.178437120 -0.141143511 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.197252809 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.060736652 0.161688302 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.531983013 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.003264167 0.138749482 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.168498997 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.244720096 -0.027191630 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.039513296 0.141168535 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.178437120 -0.141143511 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.060736652 0.161688302 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.003264167 0.138749482 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.244720096 -0.027191630 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.039513296 -0.141168535 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.585312532 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.015736138 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.104318421 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.061848875 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.083788973 0.039268790 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.031595273 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.010445790 0.011168351 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.065990644 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.019387893 -0.021411925 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.037285731 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.046797424 0.004037986 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.006425554 0.003399067 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.083788973 0.039268790 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.010445790 0.011168351 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.019387893 -0.021411925 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.046797424 0.004037986 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.006425554 -0.003399067 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.048369292 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.000725183 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.011696768 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.000744749 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.005875891 0.002807685 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.109519675 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.006700822 -0.060082377 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.022909286 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.002767156 -0.006177899 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.004534336 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.007808603 0.001284629 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.002684458 -0.003963364 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.005875891 0.002807685 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.006700822 -0.060082377 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.002767156 -0.006177899 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.007808603 0.001284629 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.002684458 0.003963364 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.195535007 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.001207661 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.002267368 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.000850621 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.000320784 -0.000162342 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000512793 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.000507357 0.000122894 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.001611939 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.000713260 0.000137363 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000076520 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.000072579 -0.000106853 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = 0.000040603 0.000009994 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.000320784 -0.000162342 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.000507357 0.000122894 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.000713260 0.000137363 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.000072579 -0.000106853 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = 0.000040603 -0.000009994 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 = 2.40584 *10**21 V / m**2 V20 TOT/SRF= 2.08352 0.10618 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 -1.20292 0.00000 0.00000 -1.20292 0.00000 0.00000 0.00000 -1.20292 0.00000 0.00000 -1.20292 0.00000 0.00000 0.00000 2.40584 0.00000 0.00000 2.40584 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 = 0.38442E+00 :EFG002: EFG = -3.12933 *10**21 V / m**2 V20 TOT/SRF= -2.71008 0.05514 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56467 0.00000 0.00000 1.56467 0.00000 0.00000 0.00000 1.56467 0.00000 0.00000 1.56467 0.00000 0.00000 0.00000 -3.12933 0.00000 0.00000 -3.12933 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 -0.86521 -0.86325 -0.00196 4 -0.87918 -0.87778 -0.00140 6 -0.89134 -0.89103 -0.00031 8 -0.89929 -0.90003 0.00074 10 -0.90151 -0.90269 0.00118 12 -0.89769 -0.89849 0.00080 14 -0.88889 -0.88889 0.00000 16 -0.87755 -0.87695 -0.00059 18 -0.86680 -0.86610 -0.00070 20 -0.85895 -0.85847 -0.00048 22 -0.85406 -0.85392 -0.00014 24 -0.85037 -0.85058 0.00022 26 -0.84613 -0.84669 0.00056 28 -0.84122 -0.84203 0.00081 30 -0.83713 -0.83792 0.00079 32 -0.83588 -0.83622 0.00034 34 -0.83890 -0.83841 -0.00049 36 -0.84665 -0.84524 -0.00141 38 -0.81894 -0.81656 -0.00238 40 -0.84711 -0.84461 -0.00249 42 -0.87730 -0.87608 -0.00122 44 -0.90146 -0.90270 0.00124 46 -0.91365 -0.91737 0.00373 48 -0.91175 -0.91604 0.00429 50 -0.89705 -0.89959 0.00254 52 -0.87406 -0.87463 0.00057 54 -0.85272 -0.85300 0.00027 56 -0.84633 -0.84655 0.00023 58 -0.85802 -0.85735 -0.00068 60 -0.87385 -0.87246 -0.00139 62 -0.87534 -0.87404 -0.00130 64 -0.85783 -0.85713 -0.00070 66 -0.83185 -0.83277 0.00092 68 -0.81062 -0.81265 0.00203 70 -0.79854 -0.80002 0.00147 72 -0.79664 -0.79656 -0.00008 74 -0.80814 -0.80634 -0.00179 76 -0.78327 -0.78430 0.00103 78 -0.81734 -0.81838 0.00104 80 -0.85131 -0.85013 -0.00118 82 -0.87236 -0.87029 -0.00207 84 -0.87449 -0.87196 -0.00253 86 -0.86220 -0.85899 -0.00321 88 -0.84261 -0.84012 -0.00249 90 -0.82402 -0.82387 -0.00016 92 -0.82252 -0.82391 0.00139 94 -0.85467 -0.85347 -0.00120 96 -0.90475 -0.90307 -0.00168 98 -0.93029 -0.93231 0.00203 100 -0.91087 -0.91004 -0.00083 102 -0.86078 -0.85906 -0.00173 104 -0.82011 -0.82150 0.00139 106 -0.79726 -0.79806 0.00080 108 -0.77248 -0.77214 -0.00034 110 -0.75657 -0.75701 0.00044 112 -0.74999 -0.74896 -0.00103 114 -0.77597 -0.77825 0.00228 116 -0.80340 -0.80537 0.00196 118 -0.82796 -0.82732 -0.00064 120 -0.82335 -0.82447 0.00112 122 -0.79592 -0.79758 0.00166 124 -0.77763 -0.77686 -0.00078 126 -0.77902 -0.77730 -0.00172 128 -0.79277 -0.79390 0.00113 130 -0.82482 -0.82595 0.00113 132 -0.88204 -0.88016 -0.00188 134 -0.93446 -0.93741 0.00295 136 -0.93815 -0.94192 0.00376 138 -0.88834 -0.88620 -0.00214 140 -0.84323 -0.84360 0.00036 142 -0.83682 -0.83718 0.00035 144 -0.80986 -0.80704 -0.00282 146 -0.75249 -0.75356 0.00107 148 -0.73805 -0.73883 0.00078 150 -0.78586 -0.78159 -0.00427 152 -0.79594 -0.79702 0.00108 154 -0.82213 -0.82038 -0.00175 156 -0.83560 -0.83529 -0.00032 158 -0.80005 -0.80114 0.00109 160 -0.74774 -0.75130 0.00356 162 -0.73826 -0.74035 0.00208 164 -0.77160 -0.77164 0.00005 166 -0.81217 -0.81327 0.00110 168 -0.84266 -0.84357 0.00091 170 -0.87753 -0.87597 -0.00157 172 -0.90377 -0.90205 -0.00172 174 -0.88322 -0.88162 -0.00160 176 -0.85332 -0.85325 -0.00006 178 -0.87651 -0.87651 0.00000 180 -0.88031 -0.88069 0.00039 182 -0.81203 -0.80865 -0.00338 184 -0.74913 -0.75408 0.00495 186 -0.81752 -0.81482 -0.00270 188 -0.81687 -0.81850 0.00163 190 -0.81549 -0.81557 0.00008 192 -0.84489 -0.84429 -0.00060 194 -0.84338 -0.84496 0.00158 196 -0.79698 -0.79198 -0.00500 198 -0.75312 -0.75049 -0.00263 200 -0.76750 -0.76815 0.00065 202 -0.82897 -0.82639 -0.00259 204 -0.86608 -0.86473 -0.00136 206 -0.85817 -0.85773 -0.00044 208 -0.84522 -0.84529 0.00007 210 -0.84002 -0.83980 -0.00022 212 -0.83443 -0.83576 0.00134 214 -0.87469 -0.87360 -0.00109 216 -0.91542 -0.91991 0.00448 218 -0.88050 -0.87850 -0.00200 220 -0.80042 -0.80336 0.00295 222 -0.80255 -0.80104 -0.00151 224 -0.84463 -0.84718 0.00254 226 -0.81345 -0.81501 0.00155 228 -0.81333 -0.81136 -0.00197 230 -0.83546 -0.83612 0.00066 232 -0.82354 -0.82498 0.00144 234 -0.78834 -0.78656 -0.00178 236 -0.77712 -0.77997 0.00285 238 -0.83086 -0.83015 -0.00071 240 -0.89572 -0.89610 0.00038 242 -0.90477 -0.90701 0.00224 244 -0.86020 -0.86047 0.00027 246 -0.81422 -0.81547 0.00125 248 -0.79928 -0.80117 0.00189 250 -0.82971 -0.82863 -0.00108 252 -0.88475 -0.88381 -0.00094 254 -0.89132 -0.89094 -0.00039 256 -0.84192 -0.84091 -0.00101 258 -0.82664 -0.82702 0.00038 260 -0.84530 -0.84479 -0.00051 262 -0.82333 -0.82115 -0.00217 264 -0.79016 -0.79039 0.00023 266 -0.79691 -0.79700 0.00009 268 -0.81213 -0.81414 0.00201 270 -0.80678 -0.80810 0.00132 272 -0.79583 -0.79732 0.00149 274 -0.81656 -0.81795 0.00139 276 -0.87403 -0.87251 -0.00152 278 -0.90897 -0.91168 0.00270 280 -0.88827 -0.88930 0.00103 282 -0.82945 -0.82721 -0.00223 284 -0.78083 -0.77993 -0.00090 286 -0.77606 -0.77603 -0.00004 288 -0.81149 -0.80952 -0.00197 290 -0.83864 -0.83788 -0.00076 292 -0.83017 -0.83018 0.00001 294 -0.82393 -0.82272 -0.00121 296 -0.84159 -0.84057 -0.00102 298 -0.81753 -0.81671 -0.00082 300 -0.80153 -0.80185 0.00032 302 -0.79940 -0.79869 -0.00071 304 -0.81537 -0.81328 -0.00209 306 -0.82667 -0.82491 -0.00176 308 -0.82485 -0.82300 -0.00185 310 -0.82200 -0.82076 -0.00124 312 -0.83432 -0.83362 -0.00071 314 -0.85505 -0.85292 -0.00213 316 -0.85354 -0.84997 -0.00357 318 -0.81771 -0.81382 -0.00389 320 -0.76917 -0.76845 -0.00072 322 -0.74362 -0.74506 0.00144 324 -0.75226 -0.75309 0.00083 326 -0.77410 -0.77603 0.00193 328 -0.78790 -0.79136 0.00346 330 -0.79747 -0.79915 0.00168 332 -0.81261 -0.81183 -0.00079 334 -0.81159 -0.81389 0.00230 336 -0.81779 -0.82038 0.00258 338 -0.82587 -0.82725 0.00138 340 -0.83749 -0.83772 0.00023 342 -0.84686 -0.84729 0.00043 344 -0.84826 -0.84867 0.00042 346 -0.84120 -0.84085 -0.00034 348 -0.82933 -0.82932 -0.00001 350 -0.81619 -0.81807 0.00187 352 -0.80093 -0.80429 0.00336 354 -0.77932 -0.78376 0.00444 356 -0.75453 -0.75988 0.00535 358 -0.73926 -0.74301 0.00376 360 -0.74107 -0.74087 -0.00020 362 -0.75428 -0.75182 -0.00246 364 -0.76971 -0.76788 -0.00183 366 -0.78362 -0.78319 -0.00043 368 -0.79650 -0.79715 0.00065 370 -0.80750 -0.80927 0.00177 372 -0.82550 -0.82609 0.00059 374 -0.83286 -0.83434 0.00148 376 -0.83901 -0.84095 0.00195 378 -0.84288 -0.84490 0.00202 380 -0.84334 -0.84496 0.00162 382 -0.83968 -0.84047 0.00078 384 -0.83197 -0.83185 -0.00012 386 -0.82102 -0.82040 -0.00062 388 -0.80825 -0.80764 -0.00061 390 -0.79555 -0.79501 -0.00054 392 -0.78509 -0.78409 -0.00101 394 -0.77888 -0.77658 -0.00230 396 -0.77787 -0.77383 -0.00404 398 -0.78148 -0.77611 -0.00537 400 -0.78815 -0.78249 -0.00565 402 -0.79627 -0.79144 -0.00482 404 -0.80484 -0.80154 -0.00330 406 -0.81335 -0.81178 -0.00157 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.18922E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.260 and MAX DIFF: 0.18922E-02 0.56634E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.87170 -0.87143 -0.00028 4 -0.86134 -0.86077 -0.00057 6 -0.85336 -0.85260 -0.00076 8 -0.84913 -0.84827 -0.00086 10 -0.84924 -0.84840 -0.00084 12 -0.85319 -0.85252 -0.00068 14 -0.85975 -0.85934 -0.00041 16 -0.86759 -0.86743 -0.00016 18 -0.87575 -0.87574 -0.00001 20 -0.88378 -0.88380 0.00002 22 -0.89148 -0.89149 0.00001 24 -0.89857 -0.89862 0.00005 26 -0.90438 -0.90455 0.00017 28 -0.90789 -0.90827 0.00037 30 -0.90815 -0.90872 0.00056 32 -0.90470 -0.90533 0.00063 34 -0.89777 -0.89828 0.00051 36 -0.88822 -0.88847 0.00024 38 -0.86607 -0.86603 -0.00004 40 -0.84492 -0.84476 -0.00015 42 -0.82342 -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 -0.83303 -0.83273 -0.00029 52 -0.85188 -0.85219 0.00031 54 -0.86771 -0.86826 0.00055 56 -0.87866 -0.87914 0.00048 58 -0.88598 -0.88628 0.00030 60 -0.89334 -0.89334 0.00001 62 -0.90276 -0.90247 -0.00029 64 -0.91229 -0.91194 -0.00035 66 -0.91796 -0.91788 -0.00008 68 -0.91668 -0.91699 0.00031 70 -0.90787 -0.90832 0.00045 72 -0.89345 -0.89376 0.00031 74 -0.87580 -0.87588 0.00008 76 -0.85666 -0.85669 0.00003 78 -0.83176 -0.83160 -0.00016 80 -0.80200 -0.80244 0.00043 82 -0.78402 -0.78507 0.00105 84 -0.79062 -0.79090 0.00028 86 -0.81578 -0.81567 -0.00011 88 -0.84596 -0.84615 0.00019 90 -0.87339 -0.87348 0.00009 92 -0.89182 -0.89159 -0.00023 94 -0.89531 -0.89506 -0.00025 96 -0.88936 -0.88953 0.00016 98 -0.88789 -0.88804 0.00015 100 -0.89373 -0.89362 -0.00011 102 -0.90002 -0.89959 -0.00043 104 -0.90139 -0.90092 -0.00047 106 -0.89614 -0.89584 -0.00031 108 -0.88643 -0.88617 -0.00027 110 -0.87653 -0.87640 -0.00013 112 -0.87170 -0.87170 0.00000 114 -0.86099 -0.86091 -0.00009 116 -0.83391 -0.83343 -0.00049 118 -0.80623 -0.80551 -0.00072 120 -0.79750 -0.79716 -0.00035 122 -0.81524 -0.81510 -0.00015 124 -0.84407 -0.84429 0.00022 126 -0.87312 -0.87298 -0.00015 128 -0.90167 -0.90145 -0.00021 130 -0.91608 -0.91583 -0.00025 132 -0.90454 -0.90409 -0.00045 134 -0.88757 -0.88770 0.00013 136 -0.88643 -0.88660 0.00017 138 -0.88847 -0.88871 0.00024 140 -0.88140 -0.88180 0.00039 142 -0.86989 -0.87020 0.00031 144 -0.86102 -0.86111 0.00010 146 -0.86162 -0.86170 0.00008 148 -0.86998 -0.86996 -0.00002 150 -0.87303 -0.87304 0.00000 152 -0.86395 -0.86440 0.00045 154 -0.84645 -0.84683 0.00038 156 -0.83158 -0.83136 -0.00022 158 -0.83407 -0.83404 -0.00003 160 -0.85349 -0.85339 -0.00010 162 -0.86877 -0.86875 -0.00002 164 -0.88519 -0.88510 -0.00009 166 -0.90789 -0.90861 0.00072 168 -0.91111 -0.91129 0.00018 170 -0.89286 -0.89289 0.00002 172 -0.89128 -0.89132 0.00004 174 -0.90292 -0.90257 -0.00035 176 -0.89176 -0.89179 0.00003 178 -0.85937 -0.85955 0.00018 180 -0.83127 -0.83116 -0.00010 182 -0.82657 -0.82669 0.00012 184 -0.84823 -0.84813 -0.00010 186 -0.86174 -0.86219 0.00045 188 -0.87791 -0.87761 -0.00030 190 -0.88253 -0.88264 0.00011 192 -0.87515 -0.87540 0.00025 194 -0.86174 -0.86225 0.00051 196 -0.86532 -0.86554 0.00022 198 -0.87250 -0.87246 -0.00004 200 -0.86538 -0.86544 0.00007 202 -0.86790 -0.86785 -0.00005 204 -0.88155 -0.88139 -0.00016 206 -0.88106 -0.88117 0.00011 208 -0.88493 -0.88520 0.00027 210 -0.91021 -0.90965 -0.00057 212 -0.91469 -0.91512 0.00043 214 -0.87658 -0.87623 -0.00035 216 -0.82268 -0.82197 -0.00071 218 -0.79342 -0.79357 0.00016 220 -0.80968 -0.80940 -0.00028 222 -0.84698 -0.84724 0.00026 224 -0.88091 -0.88086 -0.00005 226 -0.90899 -0.90821 -0.00078 228 -0.91797 -0.91789 -0.00007 230 -0.89928 -0.89882 -0.00046 232 -0.87727 -0.87703 -0.00024 234 -0.87167 -0.87173 0.00006 236 -0.85769 -0.85755 -0.00014 238 -0.83273 -0.83275 0.00002 240 -0.82869 -0.82836 -0.00033 242 -0.84305 -0.84236 -0.00069 244 -0.86060 -0.86110 0.00049 246 -0.89047 -0.89023 -0.00024 248 -0.91142 -0.91163 0.00021 250 -0.89175 -0.89219 0.00044 252 -0.83980 -0.83934 -0.00046 254 -0.79264 -0.79384 0.00120 256 -0.78882 -0.78886 0.00004 258 -0.82293 -0.82256 -0.00036 260 -0.87490 -0.87514 0.00025 262 -0.91438 -0.91422 -0.00015 264 -0.93932 -0.94021 0.00089 266 -0.93290 -0.93325 0.00035 268 -0.90130 -0.90054 -0.00076 270 -0.87272 -0.87302 0.00030 272 -0.85164 -0.85187 0.00023 274 -0.82109 -0.82052 -0.00057 276 -0.79369 -0.79479 0.00111 278 -0.79785 -0.79804 0.00019 280 -0.82426 -0.82399 -0.00027 282 -0.85673 -0.85692 0.00018 284 -0.88368 -0.88341 -0.00027 286 -0.88598 -0.88595 -0.00003 288 -0.86034 -0.86029 -0.00004 290 -0.82576 -0.82586 0.00010 292 -0.80908 -0.80872 -0.00036 294 -0.82202 -0.82144 -0.00058 296 -0.85500 -0.85530 0.00030 298 -0.89756 -0.89734 -0.00022 300 -0.92466 -0.92455 -0.00011 302 -0.93285 -0.93327 0.00042 304 -0.91594 -0.91584 -0.00010 306 -0.88521 -0.88537 0.00016 308 -0.85503 -0.85561 0.00058 310 -0.82572 -0.82525 -0.00046 312 -0.79714 -0.79670 -0.00044 314 -0.78501 -0.78547 0.00046 316 -0.79914 -0.79917 0.00002 318 -0.82741 -0.82754 0.00013 320 -0.85484 -0.85501 0.00017 322 -0.87050 -0.87043 -0.00007 324 -0.87008 -0.87011 0.00003 326 -0.85912 -0.85913 0.00001 328 -0.84812 -0.84781 -0.00031 330 -0.84586 -0.84586 -0.00001 332 -0.85718 -0.85788 0.00070 334 -0.88092 -0.88065 -0.00027 336 -0.89371 -0.89292 -0.00079 338 -0.90193 -0.90119 -0.00074 340 -0.89901 -0.89865 -0.00036 342 -0.88464 -0.88469 0.00005 344 -0.86383 -0.86413 0.00030 346 -0.84172 -0.84175 0.00003 348 -0.82197 -0.82151 -0.00046 350 -0.80975 -0.80925 -0.00050 352 -0.81044 -0.81010 -0.00034 354 -0.82338 -0.82317 -0.00022 356 -0.84181 -0.84174 -0.00007 358 -0.85844 -0.85841 -0.00004 360 -0.86892 -0.86886 -0.00006 362 -0.87258 -0.87254 -0.00004 364 -0.87145 -0.87144 -0.00001 366 -0.86894 -0.86905 0.00011 368 -0.86912 -0.86938 0.00026 370 -0.87540 -0.87542 0.00002 372 -0.87403 -0.87400 -0.00003 374 -0.87447 -0.87448 0.00002 376 -0.87302 -0.87318 0.00016 378 -0.86896 -0.86932 0.00035 380 -0.86258 -0.86308 0.00050 382 -0.85504 -0.85558 0.00054 384 -0.84797 -0.84843 0.00046 386 -0.84306 -0.84339 0.00033 388 -0.84157 -0.84178 0.00021 390 -0.84384 -0.84397 0.00013 392 -0.84905 -0.84915 0.00009 394 -0.85563 -0.85571 0.00008 396 -0.86191 -0.86199 0.00007 398 -0.86674 -0.86681 0.00007 400 -0.86969 -0.86977 0.00008 402 -0.87110 -0.87118 0.00008 404 -0.87173 -0.87180 0.00006 406 -0.87242 -0.87245 0.00002 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.35917E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.000 and MAX DIFF: 0.35917E-03 0.11989E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.84011E+00 0.00000E+00 -0.84011E+00 0.00000E+00 0 0 1 -0.40726E-17 -0.50739E-17 -0.40726E-17 -0.50739E-17 0 0 2 0.70997E-02 0.43785E-17 0.70997E-02 0.43785E-17 0 0 3 -0.18404E-17 0.97590E-17 -0.18404E-17 0.97590E-17 0 0 4 -0.54186E-02 -0.13212E-16 -0.54186E-02 -0.13212E-16 0 0 5 0.12939E-16 0.28118E-18 0.12939E-16 0.28118E-18 0 0 6 0.43181E-03 0.48240E-17 0.43181E-03 0.48240E-17 0 0 7 -0.79762E-17 0.10511E-17 -0.79762E-17 0.10511E-17 0 0 8 0.28877E-03 -0.11530E-16 0.28877E-03 -0.11530E-16 0 0 9 -0.24367E-17 0.58827E-17 -0.24367E-17 0.58827E-17 0 0 10 0.10602E-03 0.67436E-17 0.10602E-03 0.67436E-17 0 0 11 -0.88368E-17 -0.22517E-18 -0.88368E-17 -0.22517E-18 0 0 12 0.12755E-03 -0.16936E-16 0.12755E-03 -0.16936E-16 0 0 13 0.28011E-17 0.12776E-16 0.28011E-17 0.12776E-16 0 0 14 -0.60851E-04 -0.43801E-17 -0.60851E-04 -0.43801E-17 0 0 15 0.42771E-17 -0.13536E-17 0.42771E-17 -0.13536E-17 0 0 16 -0.32652E-05 0.41597E-17 -0.32652E-05 0.41597E-17 0 0 17 -0.92319E-17 0.45155E-17 -0.92319E-17 0.45155E-17 0 0 18 -0.27828E-04 0.00000E+00 -0.27828E-04 0.00000E+00 0 0 19 -0.21877E-17 -0.11301E-17 -0.21877E-17 -0.11301E-17 0 0 20 -0.31109E-05 0.68532E-18 -0.31109E-05 0.68532E-18 0 0 21 -0.60609E-17 0.43022E-18 -0.60609E-17 0.43022E-18 0 0 22 0.31161E-04 -0.10737E-16 0.31161E-04 -0.10737E-16 0 0 23 0.69586E-17 0.59103E-17 0.69586E-17 0.59103E-17 0 0 24 -0.80678E-05 0.16870E-16 -0.80678E-05 0.16870E-16 0 0 25 0.89796E-18 -0.31379E-17 0.89796E-18 -0.31379E-17 0 0 26 -0.16625E-04 -0.15498E-17 -0.16625E-04 -0.15498E-17 0 0 27 -0.24367E-17 0.10093E-17 -0.24367E-17 0.10093E-17 0 0 28 0.12752E-04 0.54716E-18 0.12752E-04 0.54716E-18 0 0 29 0.33710E-17 -0.51953E-17 0.33710E-17 -0.51953E-17 0 0 30 0.89397E-05 0.48847E-17 0.89397E-05 0.48847E-17 0 0 31 0.30860E-17 -0.31950E-18 0.30860E-17 -0.31950E-18 0 0 32 -0.15556E-04 0.26444E-17 -0.15556E-04 0.26444E-17 0 0 33 0.84976E-17 0.31018E-17 0.84976E-17 0.31018E-17 0 0 34 -0.30965E-05 0.25686E-17 -0.30965E-05 0.25686E-17 0 0 35 0.22517E-17 -0.11208E-17 0.22517E-17 -0.11208E-17 0 0 36 0.16711E-04 0.00000E+00 0.16711E-04 0.00000E+00 0 0 37 0.22517E-17 0.11208E-17 0.22517E-17 0.11208E-17 0 0 38 -0.30965E-05 -0.27032E-17 -0.30965E-05 -0.27032E-17 0 0 39 0.84976E-17 -0.31018E-17 0.84976E-17 -0.31018E-17 0 0 40 -0.15556E-04 -0.27794E-17 -0.15556E-04 -0.27794E-17 0 0 41 0.30860E-17 0.31950E-18 0.30860E-17 0.31950E-18 0 0 42 0.89397E-05 -0.48752E-17 0.89397E-05 -0.48752E-17 0 0 43 0.33710E-17 0.51953E-17 0.33710E-17 0.51953E-17 0 0 44 0.12752E-04 -0.65035E-18 0.12752E-04 -0.65035E-18 0 0 45 -0.24367E-17 -0.10093E-17 -0.24367E-17 -0.10093E-17 0 0 46 -0.16625E-04 0.17179E-17 -0.16625E-04 0.17179E-17 0 0 47 0.89796E-18 0.31379E-17 0.89796E-18 0.31379E-17 0 0 48 -0.80678E-05 -0.16822E-16 -0.80678E-05 -0.16822E-16 0 0 49 0.69586E-17 -0.59103E-17 0.69586E-17 -0.59103E-17 0 0 50 0.31161E-04 0.99355E-17 0.31161E-04 0.99355E-17 0 0 51 -0.60609E-17 -0.43022E-18 -0.60609E-17 -0.43022E-18 0 0 52 -0.31109E-05 -0.10455E-18 -0.31109E-05 -0.10455E-18 0 0 53 -0.21877E-17 0.11301E-17 -0.21877E-17 0.11301E-17 0 0 54 -0.27828E-04 0.00000E+00 -0.27828E-04 0.00000E+00 0 0 55 -0.92319E-17 -0.45155E-17 -0.92319E-17 -0.45155E-17 0 0 56 -0.32652E-05 -0.29697E-17 -0.32652E-05 -0.29697E-17 0 0 57 0.42771E-17 0.13536E-17 0.42771E-17 0.13536E-17 0 0 58 -0.60851E-04 0.41881E-17 -0.60851E-04 0.41881E-17 0 0 59 0.28011E-17 -0.12776E-16 0.28011E-17 -0.12776E-16 0 0 60 0.12755E-03 0.16946E-16 0.12755E-03 0.16946E-16 0 0 61 -0.88368E-17 0.22517E-18 -0.88368E-17 0.22517E-18 0 0 62 0.10602E-03 -0.86505E-17 0.10602E-03 -0.86505E-17 0 0 63 -0.24367E-17 -0.58827E-17 -0.24367E-17 -0.58827E-17 0 0 64 0.28877E-03 0.13340E-16 0.28877E-03 0.13340E-16 0 0 65 -0.79762E-17 -0.10511E-17 -0.79762E-17 -0.10511E-17 0 0 66 0.43181E-03 -0.48906E-17 0.43181E-03 -0.48906E-17 0 0 67 0.12939E-16 -0.28118E-18 0.12939E-16 -0.28118E-18 0 0 68 -0.54186E-02 0.14790E-16 -0.54186E-02 0.14790E-16 0 0 69 -0.18404E-17 -0.97590E-17 -0.18404E-17 -0.97590E-17 0 0 70 0.70997E-02 -0.64328E-17 0.70997E-02 -0.64328E-17 0 0 71 -0.40726E-17 0.50739E-17 -0.40726E-17 0.50739E-17 v-mean, v0,u0 (1.891617133778154E-002,-7.606197043391110E-018) (6.756055008195937E-003,-7.606197043391110E-018) (284.627769392344,0.000000000000000E+000) (-1.216011632958560E-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 : -527.751717 1874.841711 SPHERE CHARGE L= 1 : 0.000815 0.000702 SPHERE CHARGE L= 2 : 0.000307 0.000204 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001140 0.001020 SPHERE CHARGE L= 3 : 0.000774 0.000827 SPHERE CHARGE L= 4 : 0.000058 -0.003000 SPHERE CHARGE L= 4 : 0.000033 0.000010 SPHERE CHARGE L= 4 : 0.000139 -0.001852 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= -527.747894 SPHERE= 2 Fe1 L= 0 : -527.751717 1874.841711 SPHERE CHARGE L= 1 : 0.000815 0.000702 SPHERE CHARGE L= 2 : 0.000307 0.000204 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001140 0.001020 SPHERE CHARGE L= 3 : 0.000774 0.000827 SPHERE CHARGE L= 4 : 0.000058 -0.003000 SPHERE CHARGE L= 4 : 0.000033 0.000010 SPHERE CHARGE L= 4 : 0.000139 -0.001852 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= -527.747894 SPHERE= 3 Fe1 L= 0 : -527.751717 1874.841711 SPHERE CHARGE L= 1 : 0.000815 0.000702 SPHERE CHARGE L= 2 : 0.000307 0.000204 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001140 0.001020 SPHERE CHARGE L= 3 : 0.000774 0.000827 SPHERE CHARGE L= 4 : 0.000058 -0.003000 SPHERE CHARGE L= 4 : 0.000033 0.000010 SPHERE CHARGE L= 4 : 0.000139 -0.001852 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= -527.747894 SPHERE= 4 Fe1 L= 0 : -527.751717 1874.841711 SPHERE CHARGE L= 1 : 0.000815 0.000702 SPHERE CHARGE L= 2 : 0.000307 0.000204 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001140 0.001020 SPHERE CHARGE L= 3 : 0.000774 0.000827 SPHERE CHARGE L= 4 : 0.000058 -0.003000 SPHERE CHARGE L= 4 : 0.000033 0.000010 SPHERE CHARGE L= 4 : 0.000139 -0.001852 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= -527.747894 SPHERE= 5 Si2 L= 0 : -125.108204 391.689756 SPHERE CHARGE L= 1 : -0.000039 -0.000178 SPHERE CHARGE L= 2 : 0.000418 -0.000962 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= -125.107494 SPHERE= 6 Si2 L= 0 : -125.108204 391.689756 SPHERE CHARGE L= 1 : -0.000039 -0.000178 SPHERE CHARGE L= 2 : 0.000418 -0.000962 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= -125.107494 SPHERE= 7 Si2 L= 0 : -125.108204 391.689756 SPHERE CHARGE L= 1 : -0.000039 -0.000178 SPHERE CHARGE L= 2 : 0.000418 -0.000962 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= -125.107494 SPHERE= 8 Si2 L= 0 : -125.108204 391.689756 SPHERE CHARGE L= 1 : -0.000039 -0.000178 SPHERE CHARGE L= 2 : 0.000418 -0.000962 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= -125.107494 PLANE WAVE CONTRIBUTION TOTAL= -0.961480 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -39.882497 SPHERE 2 Si2 = -35.666426 -------------------------------------------------------------------------------- TOTAL VALUE = -2687.931954 (H) :DEN : DENSITY INTEGRALS = -5375.863907 :DEN : DENSITY INTEGRALS = -5375.863907 (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 0.14033 0.96501 -0.82468 v5,v5c,v5x 0.14033 0.96501 -0.82468 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 3.0 100. PERCENT TIME MULTIPOLMOMENTS: 0.0 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 : 1.4 47. PERCENT TIME XCPOT INTERST : 1.2 39. PERCENT TIME TOTAL ENERGY : 0.1 4. PERCENT TIME REAN0, REAN3 : 0.11 0.01 TIME REANALYSE : 0.1 5. PERCENT