-------------------------------------------------- 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 = 367 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 = 0.284587052 0.000000000 L= 1 M= 0 SPHERE MM = 0.061914967 0.000000000 L= 2 M= 0 SPHERE MM = -0.061852669 0.000000000 L= 3 M= 0 SPHERE MM = 0.022803878 0.000000000 L= 3 M= 3 SPHERE MM = 0.182368277 0.143551061 L= 4 M= 0 SPHERE MM = -0.284343484 0.000000000 L= 4 M= 3 SPHERE MM = -0.053467397 -0.205690701 L= 5 M= 0 SPHERE MM = 0.555290615 0.000000000 L= 5 M= 3 SPHERE MM = -0.001665993 -0.144617799 L= 6 M= 0 SPHERE MM = -0.170606317 0.000000000 L= 6 M= 3 SPHERE MM = 0.251626250 0.026941584 L= 6 M= 6 SPHERE MM = -0.039341953 -0.144561495 L= 3 M=-3 SPHERE MM = -0.182368277 0.143551061 L= 4 M=-3 SPHERE MM = 0.053467397 -0.205690701 L= 5 M=-3 SPHERE MM = 0.001665993 -0.144617799 L= 6 M=-3 SPHERE MM = -0.251626250 0.026941584 L= 6 M=-6 SPHERE MM = -0.039341953 0.144561495 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.364 0.864 0.636 L= 0 M= 0 SPHERE MM = 0.609935985 0.000000000 L= 1 M= 0 SPHERE MM = 0.014065680 0.000000000 L= 2 M= 0 SPHERE MM = -0.102295631 0.000000000 L= 3 M= 0 SPHERE MM = -0.061674881 0.000000000 L= 3 M= 3 SPHERE MM = -0.082941194 -0.039981171 L= 4 M= 0 SPHERE MM = 0.030579962 0.000000000 L= 4 M= 3 SPHERE MM = 0.010620781 -0.010837190 L= 5 M= 0 SPHERE MM = -0.066983327 0.000000000 L= 5 M= 3 SPHERE MM = -0.019401395 0.021409689 L= 6 M= 0 SPHERE MM = -0.037233944 0.000000000 L= 6 M= 3 SPHERE MM = 0.046393252 -0.003828319 L= 6 M= 6 SPHERE MM = -0.006486152 -0.003290971 L= 3 M=-3 SPHERE MM = 0.082941194 -0.039981171 L= 4 M=-3 SPHERE MM = -0.010620781 -0.010837190 L= 5 M=-3 SPHERE MM = 0.019401395 0.021409689 L= 6 M=-3 SPHERE MM = -0.046393252 -0.003828319 L= 6 M=-6 SPHERE MM = -0.006486152 0.003290971 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.763653526 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.062625861 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.071030685 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.022005329 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.176458803 -0.140815478 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.185828965 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.060169882 0.153192142 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.532436580 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.000720848 0.138489401 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.166244639 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.243912733 -0.025796294 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.036837474 0.140662430 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.176458803 -0.140815478 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.060169882 0.153192142 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.000720848 0.138489401 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.243912733 -0.025796294 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.036837474 -0.140662430 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.585715670 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.015236888 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.104636709 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.060846247 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.083264560 0.039811714 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.031075856 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.010115928 0.010963776 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.065397384 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.018696428 -0.021275518 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.037175861 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.046329497 0.003722690 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.006530274 0.003299923 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.083264560 0.039811714 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.010115928 0.010963776 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.018696428 -0.021275518 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.046329497 0.003722690 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.006530274 -0.003299923 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.048240578 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.000710894 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.009178016 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.000798550 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.005909474 0.002735583 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.098514518 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.006702485 -0.052498559 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.022854035 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.002386841 -0.006128398 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.004361679 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.007713517 0.001145290 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.002504479 -0.003899065 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.005909474 0.002735583 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.006702485 -0.052498559 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.002386841 -0.006128398 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.007713517 0.001145290 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.002504479 0.003899065 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.195651654 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.001171208 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.002341077 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.000828634 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.000323365 -0.000169458 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000495894 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.000504853 0.000126586 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.001585943 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.000704967 0.000134171 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000058083 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.000063755 -0.000105629 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = 0.000044123 0.000008953 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.000323365 -0.000169458 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.000504853 0.000126586 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.000704967 0.000134171 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.000063755 -0.000105629 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = 0.000044123 -0.000008953 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 = 0.64142E+00 :EFG001: EFG = 1.82934 *10**21 V / m**2 V20 TOT/SRF= 1.58426 0.10264 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 -0.91467 0.00000 0.00000 -0.91467 0.00000 0.00000 0.00000 -0.91467 0.00000 0.00000 -0.91467 0.00000 0.00000 0.00000 1.82934 0.00000 0.00000 1.82934 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 = 0.38463E+00 :EFG002: EFG = -3.17950 *10**21 V / m**2 V20 TOT/SRF= -2.75353 0.05596 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 1.58975 0.00000 0.00000 1.58975 0.00000 0.00000 0.00000 1.58975 0.00000 0.00000 1.58975 0.00000 0.00000 0.00000 -3.17950 0.00000 0.00000 -3.17950 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 -0.86480 -0.86283 -0.00198 4 -0.87871 -0.87732 -0.00138 6 -0.89080 -0.89053 -0.00028 8 -0.89872 -0.89950 0.00078 10 -0.90094 -0.90215 0.00121 12 -0.89717 -0.89800 0.00083 14 -0.88846 -0.88849 0.00003 16 -0.87723 -0.87666 -0.00056 18 -0.86657 -0.86590 -0.00067 20 -0.85876 -0.85832 -0.00044 22 -0.85387 -0.85377 -0.00010 24 -0.85015 -0.85040 0.00024 26 -0.84588 -0.84645 0.00057 28 -0.84093 -0.84172 0.00079 30 -0.83682 -0.83757 0.00075 32 -0.83555 -0.83583 0.00028 34 -0.83857 -0.83801 -0.00056 36 -0.84631 -0.84484 -0.00148 38 -0.81883 -0.81641 -0.00242 40 -0.84690 -0.84443 -0.00247 42 -0.87690 -0.87575 -0.00115 44 -0.90083 -0.90214 0.00131 46 -0.91286 -0.91660 0.00374 48 -0.91096 -0.91522 0.00426 50 -0.89646 -0.89895 0.00249 52 -0.87378 -0.87429 0.00052 54 -0.85264 -0.85291 0.00027 56 -0.84632 -0.84660 0.00028 58 -0.85805 -0.85740 -0.00065 60 -0.87380 -0.87244 -0.00137 62 -0.87522 -0.87390 -0.00131 64 -0.85766 -0.85691 -0.00075 66 -0.83161 -0.83249 0.00088 68 -0.81029 -0.81235 0.00205 70 -0.79823 -0.79973 0.00150 72 -0.79645 -0.79634 -0.00010 74 -0.80802 -0.80618 -0.00185 76 -0.78335 -0.78434 0.00099 78 -0.81738 -0.81838 0.00100 80 -0.85113 -0.84992 -0.00121 82 -0.87174 -0.86967 -0.00207 84 -0.87355 -0.87101 -0.00253 86 -0.86138 -0.85815 -0.00323 88 -0.84224 -0.83967 -0.00257 90 -0.82393 -0.82373 -0.00020 92 -0.82245 -0.82387 0.00142 94 -0.85470 -0.85343 -0.00127 96 -0.90465 -0.90297 -0.00168 98 -0.93007 -0.93213 0.00206 100 -0.91071 -0.90987 -0.00084 102 -0.86077 -0.85896 -0.00181 104 -0.82000 -0.82140 0.00140 106 -0.79704 -0.79794 0.00090 108 -0.77233 -0.77210 -0.00023 110 -0.75663 -0.75705 0.00042 112 -0.74987 -0.74886 -0.00101 114 -0.77580 -0.77817 0.00237 116 -0.80346 -0.80541 0.00195 118 -0.82791 -0.82724 -0.00066 120 -0.82279 -0.82392 0.00113 122 -0.79506 -0.79682 0.00176 124 -0.77721 -0.77645 -0.00076 126 -0.77889 -0.77722 -0.00167 128 -0.79251 -0.79374 0.00124 130 -0.82459 -0.82570 0.00111 132 -0.88191 -0.87997 -0.00193 134 -0.93423 -0.93721 0.00298 136 -0.93791 -0.94170 0.00379 138 -0.88831 -0.88618 -0.00214 140 -0.84325 -0.84365 0.00040 142 -0.83675 -0.83705 0.00030 144 -0.80965 -0.80681 -0.00284 146 -0.75241 -0.75344 0.00103 148 -0.73803 -0.73876 0.00074 150 -0.78553 -0.78129 -0.00424 152 -0.79582 -0.79693 0.00111 154 -0.82244 -0.82063 -0.00181 156 -0.83573 -0.83541 -0.00031 158 -0.79974 -0.80079 0.00105 160 -0.74738 -0.75092 0.00354 162 -0.73833 -0.74034 0.00201 164 -0.77153 -0.77160 0.00007 166 -0.81185 -0.81292 0.00106 168 -0.84241 -0.84331 0.00091 170 -0.87749 -0.87594 -0.00155 172 -0.90366 -0.90193 -0.00173 174 -0.88309 -0.88146 -0.00162 176 -0.85320 -0.85319 -0.00001 178 -0.87624 -0.87625 0.00000 180 -0.87972 -0.88004 0.00031 182 -0.81130 -0.80798 -0.00333 184 -0.74871 -0.75366 0.00495 186 -0.81739 -0.81464 -0.00275 188 -0.81682 -0.81839 0.00158 190 -0.81564 -0.81571 0.00008 192 -0.84527 -0.84470 -0.00057 194 -0.84350 -0.84510 0.00159 196 -0.79672 -0.79168 -0.00504 198 -0.75290 -0.75031 -0.00259 200 -0.76759 -0.76821 0.00062 202 -0.82879 -0.82617 -0.00262 204 -0.86568 -0.86430 -0.00138 206 -0.85801 -0.85762 -0.00039 208 -0.84526 -0.84534 0.00008 210 -0.83991 -0.83962 -0.00029 212 -0.83412 -0.83544 0.00132 214 -0.87428 -0.87320 -0.00108 216 -0.91469 -0.91918 0.00449 218 -0.87955 -0.87754 -0.00201 220 -0.79964 -0.80266 0.00302 222 -0.80231 -0.80076 -0.00156 224 -0.84481 -0.84739 0.00259 226 -0.81354 -0.81508 0.00154 228 -0.81346 -0.81151 -0.00195 230 -0.83563 -0.83634 0.00071 232 -0.82352 -0.82491 0.00139 234 -0.78804 -0.78630 -0.00174 236 -0.77703 -0.77994 0.00291 238 -0.83082 -0.83010 -0.00072 240 -0.89516 -0.89562 0.00045 242 -0.90419 -0.90645 0.00225 244 -0.86005 -0.86027 0.00022 246 -0.81410 -0.81539 0.00129 248 -0.79895 -0.80090 0.00195 250 -0.82942 -0.82827 -0.00115 252 -0.88427 -0.88339 -0.00088 254 -0.89071 -0.89037 -0.00035 256 -0.84144 -0.84040 -0.00104 258 -0.82655 -0.82694 0.00039 260 -0.84567 -0.84520 -0.00047 262 -0.82349 -0.82135 -0.00213 264 -0.79016 -0.79036 0.00020 266 -0.79695 -0.79700 0.00005 268 -0.81220 -0.81420 0.00200 270 -0.80677 -0.80808 0.00131 272 -0.79578 -0.79733 0.00154 274 -0.81663 -0.81795 0.00132 276 -0.87360 -0.87210 -0.00150 278 -0.90813 -0.91082 0.00269 280 -0.88759 -0.88855 0.00097 282 -0.82922 -0.82691 -0.00230 284 -0.78067 -0.77986 -0.00080 286 -0.77598 -0.77596 -0.00002 288 -0.81144 -0.80944 -0.00200 290 -0.83857 -0.83780 -0.00077 292 -0.83016 -0.83010 -0.00006 294 -0.82405 -0.82283 -0.00123 296 -0.84198 -0.84094 -0.00104 298 -0.81769 -0.81690 -0.00080 300 -0.80160 -0.80189 0.00029 302 -0.79946 -0.79872 -0.00074 304 -0.81552 -0.81344 -0.00207 306 -0.82694 -0.82519 -0.00175 308 -0.82519 -0.82328 -0.00191 310 -0.82216 -0.82090 -0.00126 312 -0.83412 -0.83337 -0.00074 314 -0.85431 -0.85218 -0.00213 316 -0.85257 -0.84903 -0.00354 318 -0.81700 -0.81315 -0.00385 320 -0.76895 -0.76822 -0.00073 322 -0.74370 -0.74508 0.00138 324 -0.75236 -0.75315 0.00079 326 -0.77413 -0.77606 0.00193 328 -0.78787 -0.79135 0.00348 330 -0.79746 -0.79919 0.00172 332 -0.81281 -0.81198 -0.00082 334 -0.81159 -0.81385 0.00227 336 -0.81785 -0.82041 0.00256 338 -0.82598 -0.82737 0.00139 340 -0.83768 -0.83798 0.00030 342 -0.84716 -0.84766 0.00050 344 -0.84862 -0.84907 0.00045 346 -0.84146 -0.84111 -0.00034 348 -0.82930 -0.82930 0.00000 350 -0.81581 -0.81769 0.00188 352 -0.80025 -0.80365 0.00340 354 -0.77858 -0.78311 0.00453 356 -0.75402 -0.75940 0.00539 358 -0.73902 -0.74274 0.00372 360 -0.74094 -0.74070 -0.00023 362 -0.75407 -0.75166 -0.00241 364 -0.76940 -0.76767 -0.00173 366 -0.78332 -0.78297 -0.00035 368 -0.79631 -0.79698 0.00067 370 -0.80745 -0.80919 0.00174 372 -0.82546 -0.82600 0.00054 374 -0.83289 -0.83434 0.00145 376 -0.83908 -0.84103 0.00195 378 -0.84299 -0.84503 0.00204 380 -0.84346 -0.84510 0.00164 382 -0.83977 -0.84056 0.00079 384 -0.83197 -0.83184 -0.00013 386 -0.82091 -0.82026 -0.00065 388 -0.80804 -0.80738 -0.00066 390 -0.79526 -0.79467 -0.00059 392 -0.78478 -0.78372 -0.00106 394 -0.77856 -0.77621 -0.00235 396 -0.77756 -0.77348 -0.00408 398 -0.78118 -0.77578 -0.00540 400 -0.78784 -0.78217 -0.00567 402 -0.79599 -0.79114 -0.00485 404 -0.80461 -0.80127 -0.00334 406 -0.81319 -0.81157 -0.00162 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.18981E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.260 and MAX DIFF: 0.18981E-02 0.56825E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.87114 -0.87087 -0.00027 4 -0.86083 -0.86027 -0.00056 6 -0.85289 -0.85214 -0.00075 8 -0.84872 -0.84787 -0.00085 10 -0.84889 -0.84806 -0.00084 12 -0.85289 -0.85222 -0.00068 14 -0.85948 -0.85908 -0.00041 16 -0.86734 -0.86718 -0.00016 18 -0.87549 -0.87548 -0.00001 20 -0.88348 -0.88351 0.00003 22 -0.89112 -0.89114 0.00002 24 -0.89814 -0.89819 0.00005 26 -0.90387 -0.90404 0.00017 28 -0.90731 -0.90767 0.00036 30 -0.90752 -0.90806 0.00054 32 -0.90404 -0.90465 0.00060 34 -0.89712 -0.89762 0.00050 36 -0.88760 -0.88784 0.00023 38 -0.86571 -0.86569 -0.00002 40 -0.84461 -0.84446 -0.00015 42 -0.82315 -0.82329 0.00014 44 -0.80756 -0.80802 0.00046 46 -0.80478 -0.80479 0.00001 48 -0.81525 -0.81469 -0.00056 50 -0.83307 -0.83277 -0.00030 52 -0.85193 -0.85223 0.00030 54 -0.86776 -0.86830 0.00054 56 -0.87871 -0.87918 0.00047 58 -0.88603 -0.88633 0.00030 60 -0.89332 -0.89334 0.00002 62 -0.90260 -0.90234 -0.00026 64 -0.91195 -0.91162 -0.00033 66 -0.91748 -0.91739 -0.00008 68 -0.91612 -0.91641 0.00028 70 -0.90732 -0.90776 0.00044 72 -0.89297 -0.89329 0.00032 74 -0.87541 -0.87550 0.00010 76 -0.85662 -0.85665 0.00003 78 -0.83170 -0.83153 -0.00017 80 -0.80199 -0.80242 0.00043 82 -0.78415 -0.78520 0.00105 84 -0.79088 -0.79117 0.00028 86 -0.81605 -0.81594 -0.00011 88 -0.84612 -0.84631 0.00019 90 -0.87340 -0.87349 0.00010 92 -0.89174 -0.89151 -0.00023 94 -0.89533 -0.89509 -0.00024 96 -0.88961 -0.88976 0.00015 98 -0.88822 -0.88836 0.00013 100 -0.89391 -0.89381 -0.00010 102 -0.89999 -0.89957 -0.00042 104 -0.90120 -0.90073 -0.00046 106 -0.89589 -0.89559 -0.00031 108 -0.88624 -0.88598 -0.00026 110 -0.87644 -0.87632 -0.00012 112 -0.87186 -0.87185 -0.00001 114 -0.86107 -0.86099 -0.00008 116 -0.83401 -0.83353 -0.00048 118 -0.80651 -0.80579 -0.00072 120 -0.79799 -0.79763 -0.00035 122 -0.81573 -0.81558 -0.00015 124 -0.84437 -0.84458 0.00022 126 -0.87311 -0.87297 -0.00014 128 -0.90132 -0.90111 -0.00022 130 -0.91565 -0.91539 -0.00025 132 -0.90443 -0.90400 -0.00043 134 -0.88792 -0.88804 0.00012 136 -0.88682 -0.88697 0.00015 138 -0.88865 -0.88889 0.00024 140 -0.88148 -0.88186 0.00038 142 -0.86994 -0.87025 0.00031 144 -0.86110 -0.86120 0.00010 146 -0.86180 -0.86188 0.00007 148 -0.87017 -0.87015 -0.00003 150 -0.87326 -0.87327 0.00001 152 -0.86414 -0.86459 0.00045 154 -0.84675 -0.84713 0.00038 156 -0.83206 -0.83184 -0.00022 158 -0.83461 -0.83459 -0.00002 160 -0.85389 -0.85378 -0.00010 162 -0.86892 -0.86889 -0.00003 164 -0.88493 -0.88485 -0.00008 166 -0.90727 -0.90797 0.00070 168 -0.91058 -0.91076 0.00018 170 -0.89288 -0.89292 0.00004 172 -0.89149 -0.89153 0.00004 174 -0.90281 -0.90249 -0.00032 176 -0.89153 -0.89157 0.00004 178 -0.85931 -0.85948 0.00017 180 -0.83141 -0.83131 -0.00010 182 -0.82692 -0.82704 0.00012 184 -0.84864 -0.84854 -0.00010 186 -0.86214 -0.86259 0.00045 188 -0.87815 -0.87784 -0.00030 190 -0.88275 -0.88285 0.00010 192 -0.87544 -0.87569 0.00025 194 -0.86214 -0.86265 0.00051 196 -0.86568 -0.86590 0.00022 198 -0.87270 -0.87265 -0.00005 200 -0.86535 -0.86542 0.00007 202 -0.86748 -0.86744 -0.00003 204 -0.88097 -0.88081 -0.00016 206 -0.88085 -0.88096 0.00012 208 -0.88501 -0.88527 0.00026 210 -0.90994 -0.90939 -0.00056 212 -0.91409 -0.91451 0.00041 214 -0.87608 -0.87573 -0.00035 216 -0.82252 -0.82181 -0.00071 218 -0.79366 -0.79382 0.00016 220 -0.81021 -0.80993 -0.00029 222 -0.84747 -0.84773 0.00027 224 -0.88119 -0.88113 -0.00006 226 -0.90907 -0.90829 -0.00078 228 -0.91800 -0.91793 -0.00007 230 -0.89943 -0.89897 -0.00046 232 -0.87753 -0.87728 -0.00025 234 -0.87186 -0.87193 0.00007 236 -0.85774 -0.85761 -0.00014 238 -0.83260 -0.83261 0.00000 240 -0.82835 -0.82803 -0.00032 242 -0.84285 -0.84215 -0.00069 244 -0.86067 -0.86115 0.00048 246 -0.89035 -0.89011 -0.00023 248 -0.91091 -0.91110 0.00019 250 -0.89115 -0.89158 0.00043 252 -0.83941 -0.83896 -0.00045 254 -0.79258 -0.79378 0.00120 256 -0.78915 -0.78918 0.00003 258 -0.82345 -0.82308 -0.00036 260 -0.87519 -0.87544 0.00025 262 -0.91443 -0.91429 -0.00015 264 -0.93923 -0.94011 0.00088 266 -0.93284 -0.93319 0.00035 268 -0.90142 -0.90067 -0.00076 270 -0.87295 -0.87324 0.00030 272 -0.85179 -0.85203 0.00024 274 -0.82114 -0.82057 -0.00057 276 -0.79366 -0.79476 0.00110 278 -0.79785 -0.79804 0.00019 280 -0.82440 -0.82413 -0.00027 282 -0.85684 -0.85703 0.00019 284 -0.88354 -0.88327 -0.00026 286 -0.88567 -0.88566 -0.00002 288 -0.86008 -0.86005 -0.00003 290 -0.82563 -0.82572 0.00009 292 -0.80915 -0.80879 -0.00036 294 -0.82233 -0.82175 -0.00058 296 -0.85537 -0.85566 0.00030 298 -0.89771 -0.89748 -0.00022 300 -0.92465 -0.92454 -0.00011 302 -0.93279 -0.93321 0.00042 304 -0.91599 -0.91589 -0.00009 306 -0.88542 -0.88559 0.00016 308 -0.85533 -0.85590 0.00057 310 -0.82601 -0.82555 -0.00046 312 -0.79743 -0.79698 -0.00044 314 -0.78532 -0.78578 0.00046 316 -0.79950 -0.79952 0.00002 318 -0.82774 -0.82787 0.00013 320 -0.85505 -0.85522 0.00017 322 -0.87059 -0.87051 -0.00008 324 -0.87011 -0.87013 0.00003 326 -0.85913 -0.85914 0.00001 328 -0.84816 -0.84785 -0.00031 330 -0.84600 -0.84600 0.00000 332 -0.85744 -0.85813 0.00070 334 -0.88114 -0.88086 -0.00028 336 -0.89387 -0.89308 -0.00080 338 -0.90206 -0.90132 -0.00074 340 -0.89916 -0.89881 -0.00036 342 -0.88489 -0.88494 0.00005 344 -0.86419 -0.86449 0.00030 346 -0.84216 -0.84219 0.00003 348 -0.82246 -0.82201 -0.00046 350 -0.81029 -0.80978 -0.00051 352 -0.81099 -0.81064 -0.00034 354 -0.82389 -0.82367 -0.00022 356 -0.84224 -0.84217 -0.00008 358 -0.85878 -0.85873 -0.00005 360 -0.86917 -0.86911 -0.00007 362 -0.87276 -0.87272 -0.00004 364 -0.87159 -0.87159 0.00000 366 -0.86909 -0.86921 0.00012 368 -0.86932 -0.86958 0.00026 370 -0.87563 -0.87564 0.00002 372 -0.87433 -0.87429 -0.00004 374 -0.87477 -0.87478 0.00001 376 -0.87334 -0.87349 0.00015 378 -0.86932 -0.86966 0.00035 380 -0.86298 -0.86348 0.00050 382 -0.85548 -0.85602 0.00054 384 -0.84845 -0.84892 0.00047 386 -0.84357 -0.84391 0.00034 388 -0.84209 -0.84231 0.00022 390 -0.84434 -0.84448 0.00014 392 -0.84952 -0.84962 0.00010 394 -0.85606 -0.85614 0.00008 396 -0.86229 -0.86237 0.00008 398 -0.86707 -0.86715 0.00008 400 -0.87000 -0.87008 0.00008 402 -0.87138 -0.87146 0.00008 404 -0.87201 -0.87208 0.00006 406 -0.87271 -0.87273 0.00002 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.35679E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.000 and MAX DIFF: 0.35679E-03 0.11996E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.84012E+00 0.00000E+00 -0.84012E+00 0.00000E+00 0 0 1 -0.48956E-17 0.26924E-17 -0.48956E-17 0.26924E-17 0 0 2 0.71219E-02 -0.13745E-16 0.71219E-02 -0.13745E-16 0 0 3 0.40767E-17 -0.18312E-17 0.40767E-17 -0.18312E-17 0 0 4 -0.54457E-02 0.15991E-17 -0.54457E-02 0.15991E-17 0 0 5 0.30099E-17 -0.60466E-17 0.30099E-17 -0.60466E-17 0 0 6 0.43519E-03 0.23844E-17 0.43519E-03 0.23844E-17 0 0 7 0.46593E-17 -0.11673E-17 0.46593E-17 -0.11673E-17 0 0 8 0.29302E-03 -0.74656E-17 0.29302E-03 -0.74656E-17 0 0 9 0.73101E-17 -0.14274E-17 0.73101E-17 -0.14274E-17 0 0 10 0.10391E-03 0.16929E-17 0.10391E-03 0.16929E-17 0 0 11 0.54655E-17 -0.13466E-17 0.54655E-17 -0.13466E-17 0 0 12 0.12725E-03 -0.12698E-16 0.12725E-03 -0.12698E-16 0 0 13 0.64036E-17 -0.54643E-17 0.64036E-17 -0.54643E-17 0 0 14 -0.60277E-04 0.83936E-17 -0.60277E-04 0.83936E-17 0 0 15 -0.10923E-17 -0.11995E-16 -0.10923E-17 -0.11995E-16 0 0 16 -0.31268E-05 0.49605E-17 -0.31268E-05 0.49605E-17 0 0 17 -0.60742E-17 -0.41771E-17 -0.60742E-17 -0.41771E-17 0 0 18 -0.28238E-04 0.00000E+00 -0.28238E-04 0.00000E+00 0 0 19 0.17886E-17 0.84906E-18 0.17886E-17 0.84906E-18 0 0 20 -0.30788E-05 0.49496E-17 -0.30788E-05 0.49496E-17 0 0 21 0.10923E-17 0.13192E-17 0.10923E-17 0.13192E-17 0 0 22 0.31455E-04 0.33505E-17 0.31455E-04 0.33505E-17 0 0 23 0.16232E-18 0.11601E-16 0.16232E-18 0.11601E-16 0 0 24 -0.81790E-05 -0.12688E-16 -0.81790E-05 -0.12688E-16 0 0 25 0.68744E-17 0.14078E-16 0.68744E-17 0.14078E-16 0 0 26 -0.16828E-04 0.11914E-17 -0.16828E-04 0.11914E-17 0 0 27 0.73101E-17 0.83194E-17 0.73101E-17 0.83194E-17 0 0 28 0.12919E-04 0.31682E-17 0.12919E-04 0.31682E-17 0 0 29 0.76806E-17 0.17266E-17 0.76806E-17 0.17266E-17 0 0 30 0.90636E-05 0.24510E-17 0.90636E-05 0.24510E-17 0 0 31 0.35560E-17 -0.81788E-17 0.35560E-17 -0.81788E-17 0 0 32 -0.15764E-04 0.12682E-16 -0.15764E-04 0.12682E-16 0 0 33 -0.40767E-17 -0.53988E-17 -0.40767E-17 -0.53988E-17 0 0 34 -0.31393E-05 -0.87753E-17 -0.31393E-05 -0.87753E-17 0 0 35 0.61000E-18 0.10513E-17 0.61000E-18 0.10513E-17 0 0 36 0.16933E-04 0.00000E+00 0.16933E-04 0.00000E+00 0 0 37 0.61000E-18 -0.10513E-17 0.61000E-18 -0.10513E-17 0 0 38 -0.31393E-05 0.87188E-17 -0.31393E-05 0.87188E-17 0 0 39 -0.40767E-17 0.53988E-17 -0.40767E-17 0.53988E-17 0 0 40 -0.15764E-04 -0.12869E-16 -0.15764E-04 -0.12869E-16 0 0 41 0.35560E-17 0.81788E-17 0.35560E-17 0.81788E-17 0 0 42 0.90636E-05 -0.24415E-17 0.90636E-05 -0.24415E-17 0 0 43 0.76806E-17 -0.17266E-17 0.76806E-17 -0.17266E-17 0 0 44 0.12919E-04 -0.32490E-17 0.12919E-04 -0.32490E-17 0 0 45 0.73101E-17 -0.83194E-17 0.73101E-17 -0.83194E-17 0 0 46 -0.16828E-04 -0.15053E-17 -0.16828E-04 -0.15053E-17 0 0 47 0.68744E-17 -0.14078E-16 0.68744E-17 -0.14078E-16 0 0 48 -0.81790E-05 0.12698E-16 -0.81790E-05 0.12698E-16 0 0 49 0.16232E-18 -0.11601E-16 0.16232E-18 -0.11601E-16 0 0 50 0.31455E-04 -0.37899E-17 0.31455E-04 -0.37899E-17 0 0 51 0.10923E-17 -0.13192E-17 0.10923E-17 -0.13192E-17 0 0 52 -0.30788E-05 -0.41771E-17 -0.30788E-05 -0.41771E-17 0 0 53 0.17886E-17 -0.84906E-18 0.17886E-17 -0.84906E-18 0 0 54 -0.28238E-04 0.00000E+00 -0.28238E-04 0.00000E+00 0 0 55 -0.60742E-17 0.41771E-17 -0.60742E-17 0.41771E-17 0 0 56 -0.31268E-05 -0.41881E-17 -0.31268E-05 -0.41881E-17 0 0 57 -0.10923E-17 0.11995E-16 -0.10923E-17 0.11995E-16 0 0 58 -0.60277E-04 -0.85285E-17 -0.60277E-04 -0.85285E-17 0 0 59 0.64036E-17 0.54643E-17 0.64036E-17 0.54643E-17 0 0 60 0.12725E-03 0.12745E-16 0.12725E-03 0.12745E-16 0 0 61 0.54655E-17 0.13466E-17 0.54655E-17 0.13466E-17 0 0 62 0.10391E-03 -0.36440E-17 0.10391E-03 -0.36440E-17 0 0 63 0.73101E-17 0.14274E-17 0.73101E-17 0.14274E-17 0 0 64 0.29302E-03 0.90886E-17 0.29302E-03 0.90886E-17 0 0 65 0.46593E-17 0.11673E-17 0.46593E-17 0.11673E-17 0 0 66 0.43519E-03 -0.24510E-17 0.43519E-03 -0.24510E-17 0 0 67 0.30099E-17 0.60466E-17 0.30099E-17 0.60466E-17 0 0 68 -0.54457E-02 0.14597E-18 -0.54457E-02 0.14597E-18 0 0 69 0.40767E-17 0.18312E-17 0.40767E-17 0.18312E-17 0 0 70 0.71219E-02 0.11995E-16 0.71219E-02 0.11995E-16 0 0 71 -0.48956E-17 -0.26924E-17 -0.48956E-17 -0.26924E-17 v-mean, v0,u0 (1.892696518077932E-002,-7.350219258276986E-018) (6.755272307673709E-003,-7.350219258276986E-018) (284.627769392344,0.000000000000000E+000) (-1.217169287310561E-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 : -527.759392 1874.837946 SPHERE CHARGE L= 1 : 0.000814 0.000717 SPHERE CHARGE L= 2 : 0.000349 0.000306 SPHERE CHARGE L= 3 : 0.000014 0.000020 SPHERE CHARGE L= 3 : 0.001127 0.001027 SPHERE CHARGE L= 3 : 0.000773 0.000827 SPHERE CHARGE L= 4 : 0.000078 -0.002351 SPHERE CHARGE L= 4 : 0.000033 0.000010 SPHERE CHARGE L= 4 : 0.000148 -0.001357 SPHERE CHARGE L= 5 : 0.000418 0.000534 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000047 0.000051 SPHERE CHARGE L= 6 : 0.000013 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= -527.755512 SPHERE= 2 Fe1 L= 0 : -527.759392 1874.837946 SPHERE CHARGE L= 1 : 0.000814 0.000717 SPHERE CHARGE L= 2 : 0.000349 0.000306 SPHERE CHARGE L= 3 : 0.000014 0.000020 SPHERE CHARGE L= 3 : 0.001127 0.001027 SPHERE CHARGE L= 3 : 0.000773 0.000827 SPHERE CHARGE L= 4 : 0.000078 -0.002351 SPHERE CHARGE L= 4 : 0.000033 0.000010 SPHERE CHARGE L= 4 : 0.000148 -0.001357 SPHERE CHARGE L= 5 : 0.000418 0.000534 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000047 0.000051 SPHERE CHARGE L= 6 : 0.000013 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= -527.755512 SPHERE= 3 Fe1 L= 0 : -527.759392 1874.837946 SPHERE CHARGE L= 1 : 0.000814 0.000717 SPHERE CHARGE L= 2 : 0.000349 0.000306 SPHERE CHARGE L= 3 : 0.000014 0.000020 SPHERE CHARGE L= 3 : 0.001127 0.001027 SPHERE CHARGE L= 3 : 0.000773 0.000827 SPHERE CHARGE L= 4 : 0.000078 -0.002351 SPHERE CHARGE L= 4 : 0.000033 0.000010 SPHERE CHARGE L= 4 : 0.000148 -0.001357 SPHERE CHARGE L= 5 : 0.000418 0.000534 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000047 0.000051 SPHERE CHARGE L= 6 : 0.000013 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= -527.755512 SPHERE= 4 Fe1 L= 0 : -527.759392 1874.837946 SPHERE CHARGE L= 1 : 0.000814 0.000717 SPHERE CHARGE L= 2 : 0.000349 0.000306 SPHERE CHARGE L= 3 : 0.000014 0.000020 SPHERE CHARGE L= 3 : 0.001127 0.001027 SPHERE CHARGE L= 3 : 0.000773 0.000827 SPHERE CHARGE L= 4 : 0.000078 -0.002351 SPHERE CHARGE L= 4 : 0.000033 0.000010 SPHERE CHARGE L= 4 : 0.000148 -0.001357 SPHERE CHARGE L= 5 : 0.000418 0.000534 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000047 0.000051 SPHERE CHARGE L= 6 : 0.000013 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= -527.755512 SPHERE= 5 Si2 L= 0 : -125.115492 391.686680 SPHERE CHARGE L= 1 : -0.000033 -0.000160 SPHERE CHARGE L= 2 : 0.000423 -0.000959 SPHERE CHARGE L= 3 : 0.000104 -0.000009 SPHERE CHARGE L= 3 : 0.000132 -0.000567 SPHERE CHARGE L= 3 : 0.000035 -0.000124 SPHERE CHARGE L= 4 : 0.000000 -0.000021 SPHERE CHARGE L= 4 : 0.000005 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= -125.114772 SPHERE= 6 Si2 L= 0 : -125.115492 391.686680 SPHERE CHARGE L= 1 : -0.000033 -0.000160 SPHERE CHARGE L= 2 : 0.000423 -0.000959 SPHERE CHARGE L= 3 : 0.000104 -0.000009 SPHERE CHARGE L= 3 : 0.000132 -0.000567 SPHERE CHARGE L= 3 : 0.000035 -0.000124 SPHERE CHARGE L= 4 : 0.000000 -0.000021 SPHERE CHARGE L= 4 : 0.000005 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= -125.114772 SPHERE= 7 Si2 L= 0 : -125.115492 391.686680 SPHERE CHARGE L= 1 : -0.000033 -0.000160 SPHERE CHARGE L= 2 : 0.000423 -0.000959 SPHERE CHARGE L= 3 : 0.000104 -0.000009 SPHERE CHARGE L= 3 : 0.000132 -0.000567 SPHERE CHARGE L= 3 : 0.000035 -0.000124 SPHERE CHARGE L= 4 : 0.000000 -0.000021 SPHERE CHARGE L= 4 : 0.000005 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= -125.114772 SPHERE= 8 Si2 L= 0 : -125.115492 391.686680 SPHERE CHARGE L= 1 : -0.000033 -0.000160 SPHERE CHARGE L= 2 : 0.000423 -0.000959 SPHERE CHARGE L= 3 : 0.000104 -0.000009 SPHERE CHARGE L= 3 : 0.000132 -0.000567 SPHERE CHARGE L= 3 : 0.000035 -0.000124 SPHERE CHARGE L= 4 : 0.000000 -0.000021 SPHERE CHARGE L= 4 : 0.000005 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= -125.114772 PLANE WAVE CONTRIBUTION TOTAL= -0.961369 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -39.889078 SPHERE 2 Si2 = -35.655169 -------------------------------------------------------------------------------- TOTAL VALUE = -2687.986750 (H) :DEN : DENSITY INTEGRALS = -5375.973501 :DEN : DENSITY INTEGRALS = -5375.973501 (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 -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14025 0.96494 -0.82468 v5,v5c,v5x 0.14025 0.96494 -0.82468 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 4.5 100. 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 : 2.2 50. PERCENT TIME XCPOT INTERST : 1.7 37. PERCENT TIME TOTAL ENERGY : 0.2 4. PERCENT TIME REAN0, REAN3 : 0.15 0.01 TIME REANALYSE : 0.2 4. PERCENT