-------------------------------------------------- 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 = 615 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 = 0.284395426 0.000000000 L= 1 M= 0 SPHERE MM = 0.062258679 0.000000000 L= 2 M= 0 SPHERE MM = -0.058980401 0.000000000 L= 3 M= 0 SPHERE MM = 0.022276473 0.000000000 L= 3 M= 3 SPHERE MM = 0.183584741 0.143815325 L= 4 M= 0 SPHERE MM = -0.298883574 0.000000000 L= 4 M= 3 SPHERE MM = -0.053838339 -0.216123694 L= 5 M= 0 SPHERE MM = 0.554981726 0.000000000 L= 5 M= 3 SPHERE MM = -0.004606141 -0.144842365 L= 6 M= 0 SPHERE MM = -0.172196863 0.000000000 L= 6 M= 3 SPHERE MM = 0.252198839 0.027914717 L= 6 M= 6 SPHERE MM = -0.041177385 -0.144973407 L= 3 M=-3 SPHERE MM = -0.183584741 0.143815325 L= 4 M=-3 SPHERE MM = 0.053838339 -0.216123694 L= 5 M=-3 SPHERE MM = 0.004606141 -0.144842365 L= 6 M=-3 SPHERE MM = -0.252198839 0.027914717 L= 6 M=-6 SPHERE MM = -0.041177385 0.144973407 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.364 0.864 0.636 L= 0 M= 0 SPHERE MM = 0.610148003 0.000000000 L= 1 M= 0 SPHERE MM = 0.014356300 0.000000000 L= 2 M= 0 SPHERE MM = -0.102147739 0.000000000 L= 3 M= 0 SPHERE MM = -0.062361733 0.000000000 L= 3 M= 3 SPHERE MM = -0.083267320 -0.039623026 L= 4 M= 0 SPHERE MM = 0.030903336 0.000000000 L= 4 M= 3 SPHERE MM = 0.010836070 -0.010986418 L= 5 M= 0 SPHERE MM = -0.067400415 0.000000000 L= 5 M= 3 SPHERE MM = -0.019851423 0.021513957 L= 6 M= 0 SPHERE MM = -0.037310015 0.000000000 L= 6 M= 3 SPHERE MM = 0.046697014 -0.004040051 L= 6 M= 6 SPHERE MM = -0.006415260 -0.003349643 L= 3 M=-3 SPHERE MM = 0.083267320 -0.039623026 L= 4 M=-3 SPHERE MM = -0.010836070 -0.010986418 L= 5 M=-3 SPHERE MM = 0.019851423 0.021513957 L= 6 M=-3 SPHERE MM = -0.046697014 -0.004040051 L= 6 M=-6 SPHERE MM = -0.006415260 0.003349643 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.763865574 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.062981008 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.069909100 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.021507369 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.177693388 -0.141031703 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.193283409 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.060536941 0.158698253 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.532089011 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.001958473 0.138678425 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.167717861 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.244421715 -0.026680135 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.038561755 0.141028425 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.177693388 -0.141031703 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.060536941 0.158698253 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.001958473 0.138678425 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.244421715 -0.026680135 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.038561755 -0.141028425 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.585421840 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.015551069 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.104440992 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.061517006 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.083587983 0.039457045 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.031409370 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.010330124 0.011111166 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.065795331 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.019141680 -0.021378135 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.037240591 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.046628128 0.003933775 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.006457305 0.003359711 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.083587983 0.039457045 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.010330124 0.011111166 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.019141680 -0.021378135 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.046628128 0.003933775 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.006457305 -0.003359711 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.048261000 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.000722329 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.010928699 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.000769104 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.005891353 0.002783622 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.105600165 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.006698602 -0.057425441 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.022892715 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.002647669 -0.006163940 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.004479002 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.007777124 0.001234581 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.002615631 -0.003944981 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.005891353 0.002783622 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.006698602 -0.057425441 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.002647669 -0.006163940 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.007777124 0.001234581 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.002615631 0.003944981 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.195569842 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.001194769 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.002293253 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.000844727 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.000320663 -0.000165981 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000506034 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.000505946 0.000124747 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.001605084 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.000709743 0.000135822 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000069423 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.000068887 -0.000106276 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = 0.000042046 0.000010068 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.000320663 -0.000165981 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.000505946 0.000124747 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.000709743 0.000135822 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.000068887 -0.000106276 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = 0.000042046 -0.000010068 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 = 0.64164E+00 :EFG001: EFG = 2.22118 *10**21 V / m**2 V20 TOT/SRF= 1.92359 0.10502 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 -1.11059 0.00000 0.00000 -1.11059 0.00000 0.00000 0.00000 -1.11059 0.00000 0.00000 -1.11059 0.00000 0.00000 0.00000 2.22118 0.00000 0.00000 2.22118 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 = 0.38443E+00 :EFG002: EFG = -3.14833 *10**21 V / m**2 V20 TOT/SRF= -2.72654 0.05536 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 1.57417 0.00000 0.00000 1.57417 0.00000 0.00000 0.00000 1.57417 0.00000 0.00000 1.57417 0.00000 0.00000 0.00000 -3.14833 0.00000 0.00000 -3.14833 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 -0.86505 -0.86308 -0.00197 4 -0.87900 -0.87760 -0.00140 6 -0.89114 -0.89083 -0.00030 8 -0.89907 -0.89983 0.00076 10 -0.90129 -0.90249 0.00119 12 -0.89749 -0.89830 0.00081 14 -0.88872 -0.88873 0.00001 16 -0.87741 -0.87683 -0.00058 18 -0.86670 -0.86601 -0.00069 20 -0.85886 -0.85840 -0.00047 22 -0.85398 -0.85385 -0.00013 24 -0.85027 -0.85050 0.00023 26 -0.84603 -0.84659 0.00057 28 -0.84110 -0.84191 0.00080 30 -0.83701 -0.83779 0.00078 32 -0.83575 -0.83607 0.00032 34 -0.83877 -0.83825 -0.00052 36 -0.84652 -0.84508 -0.00143 38 -0.81888 -0.81649 -0.00239 40 -0.84702 -0.84453 -0.00249 42 -0.87715 -0.87595 -0.00119 44 -0.90123 -0.90250 0.00126 46 -0.91336 -0.91709 0.00373 48 -0.91146 -0.91574 0.00428 50 -0.89682 -0.89934 0.00252 52 -0.87394 -0.87449 0.00055 54 -0.85267 -0.85294 0.00027 56 -0.84631 -0.84655 0.00025 58 -0.85802 -0.85735 -0.00067 60 -0.87383 -0.87245 -0.00138 62 -0.87529 -0.87399 -0.00131 64 -0.85777 -0.85705 -0.00072 66 -0.83176 -0.83267 0.00090 68 -0.81050 -0.81254 0.00204 70 -0.79842 -0.79991 0.00148 72 -0.79656 -0.79647 -0.00009 74 -0.80808 -0.80627 -0.00181 76 -0.78328 -0.78430 0.00102 78 -0.81735 -0.81837 0.00103 80 -0.85124 -0.85005 -0.00119 82 -0.87214 -0.87007 -0.00207 84 -0.87415 -0.87162 -0.00253 86 -0.86190 -0.85868 -0.00322 88 -0.84246 -0.83994 -0.00252 90 -0.82397 -0.82380 -0.00017 92 -0.82248 -0.82388 0.00140 94 -0.85467 -0.85345 -0.00123 96 -0.90471 -0.90304 -0.00168 98 -0.93021 -0.93225 0.00204 100 -0.91082 -0.90998 -0.00084 102 -0.86077 -0.85902 -0.00176 104 -0.82006 -0.82145 0.00139 106 -0.79717 -0.79800 0.00083 108 -0.77241 -0.77211 -0.00030 110 -0.75658 -0.75701 0.00043 112 -0.74994 -0.74891 -0.00102 114 -0.77590 -0.77822 0.00231 116 -0.80342 -0.80538 0.00196 118 -0.82794 -0.82729 -0.00065 120 -0.82314 -0.82426 0.00112 122 -0.79561 -0.79730 0.00169 124 -0.77747 -0.77670 -0.00077 126 -0.77896 -0.77726 -0.00170 128 -0.79267 -0.79383 0.00117 130 -0.82474 -0.82586 0.00112 132 -0.88199 -0.88009 -0.00190 134 -0.93439 -0.93734 0.00296 136 -0.93807 -0.94185 0.00377 138 -0.88833 -0.88619 -0.00214 140 -0.84322 -0.84360 0.00038 142 -0.83678 -0.83711 0.00034 144 -0.80977 -0.80694 -0.00283 146 -0.75245 -0.75350 0.00105 148 -0.73803 -0.73880 0.00077 150 -0.78574 -0.78148 -0.00426 152 -0.79589 -0.79698 0.00109 154 -0.82223 -0.82046 -0.00177 156 -0.83563 -0.83531 -0.00032 158 -0.79992 -0.80100 0.00108 160 -0.74760 -0.75115 0.00355 162 -0.73828 -0.74033 0.00206 164 -0.77156 -0.77161 0.00006 166 -0.81205 -0.81313 0.00109 168 -0.84256 -0.84347 0.00091 170 -0.87751 -0.87595 -0.00156 172 -0.90373 -0.90201 -0.00172 174 -0.88317 -0.88157 -0.00161 176 -0.85326 -0.85322 -0.00004 178 -0.87640 -0.87640 0.00000 180 -0.88008 -0.88045 0.00036 182 -0.81176 -0.80840 -0.00336 184 -0.74897 -0.75392 0.00495 186 -0.81746 -0.81475 -0.00272 188 -0.81685 -0.81846 0.00161 190 -0.81554 -0.81562 0.00008 192 -0.84501 -0.84442 -0.00059 194 -0.84341 -0.84499 0.00158 196 -0.79688 -0.79186 -0.00502 198 -0.75303 -0.75042 -0.00262 200 -0.76751 -0.76815 0.00064 202 -0.82889 -0.82629 -0.00260 204 -0.86593 -0.86456 -0.00136 206 -0.85809 -0.85767 -0.00042 208 -0.84522 -0.84529 0.00007 210 -0.83998 -0.83973 -0.00024 212 -0.83431 -0.83564 0.00133 214 -0.87453 -0.87344 -0.00108 216 -0.91515 -0.91964 0.00449 218 -0.88016 -0.87815 -0.00200 220 -0.80013 -0.80310 0.00297 222 -0.80245 -0.80093 -0.00152 224 -0.84468 -0.84724 0.00256 226 -0.81348 -0.81503 0.00155 228 -0.81337 -0.81142 -0.00196 230 -0.83551 -0.83619 0.00068 232 -0.82353 -0.82495 0.00142 234 -0.78823 -0.78646 -0.00177 236 -0.77708 -0.77995 0.00287 238 -0.83084 -0.83012 -0.00071 240 -0.89552 -0.89592 0.00041 242 -0.90455 -0.90679 0.00224 244 -0.86013 -0.86038 0.00025 246 -0.81417 -0.81543 0.00126 248 -0.79916 -0.80107 0.00191 250 -0.82959 -0.82849 -0.00110 252 -0.88457 -0.88365 -0.00092 254 -0.89110 -0.89073 -0.00037 256 -0.84175 -0.84073 -0.00102 258 -0.82660 -0.82698 0.00038 260 -0.84542 -0.84492 -0.00050 262 -0.82338 -0.82122 -0.00216 264 -0.79017 -0.79039 0.00022 266 -0.79693 -0.79701 0.00007 268 -0.81215 -0.81416 0.00201 270 -0.80677 -0.80809 0.00132 272 -0.79581 -0.79732 0.00151 274 -0.81658 -0.81795 0.00137 276 -0.87388 -0.87237 -0.00151 278 -0.90867 -0.91137 0.00270 280 -0.88801 -0.88902 0.00101 282 -0.82935 -0.82709 -0.00226 284 -0.78076 -0.77989 -0.00087 286 -0.77602 -0.77599 -0.00003 288 -0.81145 -0.80948 -0.00198 290 -0.83861 -0.83784 -0.00076 292 -0.83016 -0.83015 -0.00002 294 -0.82397 -0.82275 -0.00122 296 -0.84171 -0.84068 -0.00103 298 -0.81759 -0.81678 -0.00081 300 -0.80156 -0.80187 0.00031 302 -0.79943 -0.79871 -0.00072 304 -0.81542 -0.81334 -0.00209 306 -0.82676 -0.82501 -0.00175 308 -0.82496 -0.82309 -0.00187 310 -0.82205 -0.82080 -0.00125 312 -0.83424 -0.83353 -0.00072 314 -0.85478 -0.85265 -0.00213 316 -0.85319 -0.84963 -0.00356 318 -0.81745 -0.81357 -0.00388 320 -0.76908 -0.76835 -0.00072 322 -0.74364 -0.74505 0.00142 324 -0.75228 -0.75310 0.00082 326 -0.77410 -0.77603 0.00193 328 -0.78788 -0.79135 0.00347 330 -0.79746 -0.79916 0.00170 332 -0.81268 -0.81188 -0.00080 334 -0.81159 -0.81387 0.00229 336 -0.81781 -0.82039 0.00258 338 -0.82590 -0.82729 0.00139 340 -0.83755 -0.83781 0.00026 342 -0.84696 -0.84741 0.00046 344 -0.84837 -0.84880 0.00043 346 -0.84127 -0.84093 -0.00035 348 -0.82930 -0.82930 -0.00001 350 -0.81605 -0.81792 0.00188 352 -0.80068 -0.80405 0.00337 354 -0.77905 -0.78352 0.00447 356 -0.75434 -0.75970 0.00537 358 -0.73916 -0.74291 0.00374 360 -0.74102 -0.74080 -0.00021 362 -0.75420 -0.75176 -0.00245 364 -0.76960 -0.76780 -0.00179 366 -0.78351 -0.78311 -0.00040 368 -0.79643 -0.79709 0.00066 370 -0.80748 -0.80924 0.00176 372 -0.82548 -0.82605 0.00057 374 -0.83286 -0.83433 0.00147 376 -0.83902 -0.84097 0.00195 378 -0.84291 -0.84493 0.00203 380 -0.84337 -0.84499 0.00162 382 -0.83970 -0.84048 0.00078 384 -0.83195 -0.83183 -0.00013 386 -0.82097 -0.82033 -0.00063 388 -0.80816 -0.80753 -0.00063 390 -0.79543 -0.79488 -0.00055 392 -0.78497 -0.78394 -0.00102 394 -0.77875 -0.77644 -0.00232 396 -0.77775 -0.77370 -0.00405 398 -0.78137 -0.77598 -0.00538 400 -0.78803 -0.78237 -0.00566 402 -0.79616 -0.79133 -0.00483 404 -0.80475 -0.80144 -0.00331 406 -0.81329 -0.81170 -0.00159 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.18943E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.260 and MAX DIFF: 0.18943E-02 0.56697E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.87150 -0.87122 -0.00028 4 -0.86115 -0.86058 -0.00056 6 -0.85318 -0.85243 -0.00076 8 -0.84898 -0.84812 -0.00085 10 -0.84911 -0.84827 -0.00084 12 -0.85308 -0.85240 -0.00068 14 -0.85965 -0.85924 -0.00041 16 -0.86749 -0.86734 -0.00016 18 -0.87565 -0.87564 -0.00001 20 -0.88366 -0.88369 0.00002 22 -0.89134 -0.89136 0.00002 24 -0.89841 -0.89846 0.00005 26 -0.90419 -0.90436 0.00017 28 -0.90768 -0.90805 0.00037 30 -0.90792 -0.90847 0.00055 32 -0.90446 -0.90508 0.00062 34 -0.89753 -0.89804 0.00051 36 -0.88799 -0.88823 0.00024 38 -0.86593 -0.86589 -0.00003 40 -0.84479 -0.84464 -0.00015 42 -0.82331 -0.82344 0.00014 44 -0.80768 -0.80813 0.00046 46 -0.80484 -0.80484 0.00001 48 -0.81525 -0.81468 -0.00056 50 -0.83303 -0.83273 -0.00030 52 -0.85189 -0.85219 0.00030 54 -0.86771 -0.86826 0.00055 56 -0.87866 -0.87914 0.00048 58 -0.88598 -0.88628 0.00030 60 -0.89332 -0.89333 0.00001 62 -0.90269 -0.90241 -0.00028 64 -0.91216 -0.91182 -0.00034 66 -0.91777 -0.91769 -0.00008 68 -0.91647 -0.91676 0.00030 70 -0.90766 -0.90811 0.00045 72 -0.89326 -0.89358 0.00032 74 -0.87564 -0.87572 0.00008 76 -0.85662 -0.85666 0.00003 78 -0.83172 -0.83155 -0.00016 80 -0.80198 -0.80241 0.00043 82 -0.78405 -0.78510 0.00105 84 -0.79070 -0.79098 0.00028 86 -0.81586 -0.81575 -0.00011 88 -0.84600 -0.84619 0.00019 90 -0.87337 -0.87347 0.00010 92 -0.89177 -0.89154 -0.00023 94 -0.89530 -0.89505 -0.00025 96 -0.88943 -0.88959 0.00016 98 -0.88799 -0.88813 0.00014 100 -0.89377 -0.89366 -0.00011 102 -0.89999 -0.89956 -0.00043 104 -0.90130 -0.90083 -0.00047 106 -0.89603 -0.89573 -0.00031 108 -0.88634 -0.88608 -0.00027 110 -0.87648 -0.87635 -0.00013 112 -0.87174 -0.87173 0.00000 114 -0.86100 -0.86091 -0.00008 116 -0.83393 -0.83344 -0.00049 118 -0.80631 -0.80559 -0.00072 120 -0.79766 -0.79731 -0.00035 122 -0.81541 -0.81526 -0.00015 124 -0.84416 -0.84438 0.00022 126 -0.87310 -0.87295 -0.00014 128 -0.90153 -0.90131 -0.00022 130 -0.91591 -0.91566 -0.00025 132 -0.90448 -0.90404 -0.00045 134 -0.88767 -0.88780 0.00013 136 -0.88654 -0.88671 0.00017 138 -0.88851 -0.88876 0.00024 140 -0.88142 -0.88181 0.00039 142 -0.86989 -0.87020 0.00031 144 -0.86103 -0.86113 0.00010 146 -0.86167 -0.86175 0.00008 148 -0.87003 -0.87001 -0.00002 150 -0.87309 -0.87310 0.00001 152 -0.86400 -0.86445 0.00045 154 -0.84654 -0.84692 0.00038 156 -0.83174 -0.83152 -0.00022 158 -0.83425 -0.83422 -0.00003 160 -0.85362 -0.85351 -0.00010 162 -0.86881 -0.86878 -0.00002 164 -0.88508 -0.88499 -0.00009 166 -0.90766 -0.90837 0.00071 168 -0.91091 -0.91109 0.00018 170 -0.89286 -0.89288 0.00003 172 -0.89133 -0.89137 0.00004 174 -0.90286 -0.90252 -0.00034 176 -0.89167 -0.89171 0.00004 178 -0.85934 -0.85952 0.00018 180 -0.83130 -0.83120 -0.00010 182 -0.82668 -0.82680 0.00012 184 -0.84836 -0.84826 -0.00010 186 -0.86187 -0.86232 0.00045 188 -0.87798 -0.87768 -0.00030 190 -0.88260 -0.88270 0.00010 192 -0.87525 -0.87549 0.00025 194 -0.86187 -0.86238 0.00051 196 -0.86543 -0.86565 0.00022 198 -0.87255 -0.87250 -0.00005 200 -0.86534 -0.86541 0.00007 202 -0.86773 -0.86769 -0.00005 204 -0.88133 -0.88117 -0.00016 206 -0.88098 -0.88109 0.00011 208 -0.88494 -0.88521 0.00026 210 -0.91010 -0.90954 -0.00056 212 -0.91447 -0.91489 0.00043 214 -0.87640 -0.87605 -0.00035 216 -0.82261 -0.82190 -0.00071 218 -0.79349 -0.79365 0.00016 220 -0.80986 -0.80957 -0.00028 222 -0.84714 -0.84740 0.00026 224 -0.88100 -0.88095 -0.00006 226 -0.90902 -0.90824 -0.00078 228 -0.91798 -0.91791 -0.00007 230 -0.89933 -0.89887 -0.00046 232 -0.87735 -0.87711 -0.00025 234 -0.87172 -0.87178 0.00007 236 -0.85768 -0.85755 -0.00014 238 -0.83267 -0.83268 0.00001 240 -0.82856 -0.82823 -0.00033 242 -0.84297 -0.84228 -0.00069 244 -0.86061 -0.86110 0.00049 246 -0.89040 -0.89017 -0.00024 248 -0.91122 -0.91142 0.00020 250 -0.89153 -0.89196 0.00043 252 -0.83965 -0.83919 -0.00046 254 -0.79260 -0.79380 0.00120 256 -0.78892 -0.78895 0.00003 258 -0.82310 -0.82273 -0.00036 260 -0.87499 -0.87524 0.00025 262 -0.91440 -0.91425 -0.00015 264 -0.93929 -0.94018 0.00089 266 -0.93288 -0.93323 0.00035 268 -0.90134 -0.90058 -0.00076 270 -0.87279 -0.87309 0.00030 272 -0.85167 -0.85191 0.00023 274 -0.82109 -0.82052 -0.00057 276 -0.79366 -0.79476 0.00110 278 -0.79784 -0.79803 0.00019 280 -0.82430 -0.82402 -0.00027 282 -0.85675 -0.85694 0.00019 284 -0.88361 -0.88334 -0.00027 286 -0.88585 -0.88582 -0.00003 288 -0.86023 -0.86019 -0.00004 290 -0.82569 -0.82579 0.00010 292 -0.80908 -0.80872 -0.00036 294 -0.82211 -0.82153 -0.00058 296 -0.85512 -0.85542 0.00030 298 -0.89761 -0.89738 -0.00022 300 -0.92466 -0.92455 -0.00011 302 -0.93283 -0.93325 0.00042 304 -0.91596 -0.91586 -0.00010 306 -0.88528 -0.88544 0.00016 308 -0.85512 -0.85570 0.00058 310 -0.82580 -0.82534 -0.00046 312 -0.79723 -0.79678 -0.00044 314 -0.78510 -0.78556 0.00046 316 -0.79926 -0.79928 0.00002 318 -0.82751 -0.82765 0.00013 320 -0.85490 -0.85507 0.00017 322 -0.87051 -0.87044 -0.00008 324 -0.87006 -0.87009 0.00003 326 -0.85910 -0.85911 0.00001 328 -0.84811 -0.84780 -0.00031 330 -0.84589 -0.84589 0.00000 332 -0.85726 -0.85796 0.00070 334 -0.88099 -0.88071 -0.00028 336 -0.89376 -0.89297 -0.00079 338 -0.90198 -0.90123 -0.00074 340 -0.89906 -0.89870 -0.00036 342 -0.88472 -0.88477 0.00005 344 -0.86395 -0.86425 0.00030 346 -0.84186 -0.84189 0.00003 348 -0.82213 -0.82167 -0.00046 350 -0.80993 -0.80942 -0.00050 352 -0.81062 -0.81028 -0.00034 354 -0.82355 -0.82333 -0.00022 356 -0.84195 -0.84188 -0.00007 358 -0.85855 -0.85851 -0.00004 360 -0.86899 -0.86893 -0.00006 362 -0.87262 -0.87258 -0.00004 364 -0.87148 -0.87147 0.00000 366 -0.86897 -0.86908 0.00011 368 -0.86918 -0.86944 0.00026 370 -0.87547 -0.87549 0.00002 372 -0.87413 -0.87409 -0.00003 374 -0.87457 -0.87458 0.00001 376 -0.87312 -0.87328 0.00016 378 -0.86908 -0.86943 0.00035 380 -0.86271 -0.86321 0.00050 382 -0.85518 -0.85572 0.00054 384 -0.84813 -0.84859 0.00046 386 -0.84323 -0.84356 0.00033 388 -0.84174 -0.84196 0.00022 390 -0.84400 -0.84414 0.00013 392 -0.84921 -0.84930 0.00009 394 -0.85577 -0.85585 0.00008 396 -0.86203 -0.86211 0.00007 398 -0.86684 -0.86691 0.00008 400 -0.86978 -0.86986 0.00008 402 -0.87118 -0.87126 0.00008 404 -0.87182 -0.87188 0.00006 406 -0.87251 -0.87253 0.00002 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.35849E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.000 and MAX DIFF: 0.35849E-03 0.11996E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.84011E+00 0.00000E+00 -0.84011E+00 0.00000E+00 0 0 1 -0.47991E-17 0.91747E-17 -0.47991E-17 0.91747E-17 0 0 2 0.71078E-02 0.83762E-18 0.71078E-02 0.83762E-18 0 0 3 0.43809E-17 -0.52983E-18 0.43809E-17 -0.52983E-18 0 0 4 -0.54282E-02 -0.79954E-18 -0.54282E-02 -0.79954E-18 0 0 5 0.23515E-17 -0.11991E-16 0.23515E-17 -0.11991E-16 0 0 6 0.43298E-03 0.12612E-16 0.43298E-03 0.12612E-16 0 0 7 -0.10516E-16 -0.12193E-16 -0.10516E-16 -0.12193E-16 0 0 8 0.29034E-03 -0.21171E-17 0.29034E-03 -0.21171E-17 0 0 9 0.10093E-17 0.24367E-17 0.10093E-17 0.24367E-17 0 0 10 0.10526E-03 0.29529E-17 0.10526E-03 0.29529E-17 0 0 11 0.79707E-17 0.39607E-18 0.79707E-17 0.39607E-18 0 0 12 0.12738E-03 0.12626E-16 0.12738E-03 0.12626E-16 0 0 13 0.38112E-17 -0.15944E-17 0.38112E-17 -0.15944E-17 0 0 14 -0.60594E-04 0.14889E-17 -0.60594E-04 0.14889E-17 0 0 15 -0.32856E-17 -0.89708E-17 -0.32856E-17 -0.89708E-17 0 0 16 -0.32070E-05 0.72270E-17 -0.32070E-05 0.72270E-17 0 0 17 0.91416E-17 -0.61504E-17 0.91416E-17 -0.61504E-17 0 0 18 -0.28005E-04 0.00000E+00 -0.28005E-04 0.00000E+00 0 0 19 -0.35723E-17 0.60198E-18 -0.35723E-17 0.60198E-18 0 0 20 -0.30877E-05 -0.25890E-17 -0.30877E-05 -0.25890E-17 0 0 21 -0.58083E-17 -0.29665E-17 -0.58083E-17 -0.29665E-17 0 0 22 0.31299E-04 -0.14392E-16 0.31299E-04 -0.14392E-16 0 0 23 -0.30413E-17 -0.45690E-17 -0.30413E-17 -0.45690E-17 0 0 24 -0.81286E-05 -0.12674E-16 -0.81286E-05 -0.12674E-16 0 0 25 -0.73458E-18 -0.41359E-17 -0.73458E-18 -0.41359E-17 0 0 26 -0.16730E-04 0.82484E-17 -0.16730E-04 0.82484E-17 0 0 27 -0.58827E-17 -0.24367E-17 -0.58827E-17 -0.24367E-17 0 0 28 0.12843E-04 -0.18920E-17 0.12843E-04 -0.18920E-17 0 0 29 0.81529E-17 -0.59681E-17 0.81529E-17 -0.59681E-17 0 0 30 0.90062E-05 -0.12650E-16 0.90062E-05 -0.12650E-16 0 0 31 0.17520E-17 0.14290E-18 0.17520E-17 0.14290E-18 0 0 32 -0.15669E-04 -0.35511E-17 -0.15669E-04 -0.35511E-17 0 0 33 -0.50338E-17 -0.11408E-16 -0.50338E-17 -0.11408E-16 0 0 34 -0.31194E-05 0.96292E-17 -0.31194E-05 0.96292E-17 0 0 35 0.41032E-17 -0.50442E-17 0.41032E-17 -0.50442E-17 0 0 36 0.16831E-04 0.00000E+00 0.16831E-04 0.00000E+00 0 0 37 0.41032E-17 0.50442E-17 0.41032E-17 0.50442E-17 0 0 38 -0.31194E-05 -0.93661E-17 -0.31194E-05 -0.93661E-17 0 0 39 -0.50338E-17 0.11408E-16 -0.50338E-17 0.11408E-16 0 0 40 -0.15669E-04 0.33885E-17 -0.15669E-04 0.33885E-17 0 0 41 0.17520E-17 -0.14290E-18 0.17520E-17 -0.14290E-18 0 0 42 0.90062E-05 0.12659E-16 0.90062E-05 0.12659E-16 0 0 43 0.81529E-17 0.59681E-17 0.81529E-17 0.59681E-17 0 0 44 0.12843E-04 0.16522E-17 0.12843E-04 0.16522E-17 0 0 45 -0.58827E-17 0.24367E-17 -0.58827E-17 0.24367E-17 0 0 46 -0.16730E-04 -0.82407E-17 -0.16730E-04 -0.82407E-17 0 0 47 -0.73458E-18 0.41359E-17 -0.73458E-18 0.41359E-17 0 0 48 -0.81286E-05 0.12702E-16 -0.81286E-05 0.12702E-16 0 0 49 -0.30413E-17 0.45690E-17 -0.30413E-17 0.45690E-17 0 0 50 0.31299E-04 0.13672E-16 0.31299E-04 0.13672E-16 0 0 51 -0.58083E-17 0.29665E-17 -0.58083E-17 0.29665E-17 0 0 52 -0.30877E-05 0.29628E-17 -0.30877E-05 0.29628E-17 0 0 53 -0.35723E-17 -0.60198E-18 -0.35723E-17 -0.60198E-18 0 0 54 -0.28005E-04 0.00000E+00 -0.28005E-04 0.00000E+00 0 0 55 0.91416E-17 0.61504E-17 0.91416E-17 0.61504E-17 0 0 56 -0.32070E-05 -0.62441E-17 -0.32070E-05 -0.62441E-17 0 0 57 -0.32856E-17 0.89708E-17 -0.32856E-17 0.89708E-17 0 0 58 -0.60594E-04 -0.15991E-17 -0.60594E-04 -0.15991E-17 0 0 59 0.38112E-17 0.15944E-17 0.38112E-17 0.15944E-17 0 0 60 0.12738E-03 -0.12598E-16 0.12738E-03 -0.12598E-16 0 0 61 0.79707E-17 -0.39607E-18 0.79707E-17 -0.39607E-18 0 0 62 0.10526E-03 -0.49060E-17 0.10526E-03 -0.49060E-17 0 0 63 0.10093E-17 -0.24367E-17 0.10093E-17 -0.24367E-17 0 0 64 0.29034E-03 0.38571E-17 0.29034E-03 0.38571E-17 0 0 65 -0.10516E-16 0.12193E-16 -0.10516E-16 0.12193E-16 0 0 66 0.43298E-03 -0.12678E-16 0.43298E-03 -0.12678E-16 0 0 67 0.23515E-17 0.11991E-16 0.23515E-17 0.11991E-16 0 0 68 -0.54282E-02 0.28738E-17 -0.54282E-02 0.28738E-17 0 0 69 0.43809E-17 0.52983E-18 0.43809E-17 0.52983E-18 0 0 70 0.71078E-02 -0.30944E-17 0.71078E-02 -0.30944E-17 0 0 71 -0.47991E-17 -0.91747E-17 -0.47991E-17 -0.91747E-17 v-mean, v0,u0 (1.891876588147787E-002,-7.508681696680967E-018) (6.754801687521426E-003,-7.508681696680967E-018) (284.627769392344,0.000000000000000E+000) (-1.216396419395644E-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 : -527.758515 1874.837856 SPHERE CHARGE L= 1 : 0.000815 0.000707 SPHERE CHARGE L= 2 : 0.000321 0.000238 SPHERE CHARGE L= 3 : 0.000013 0.000020 SPHERE CHARGE L= 3 : 0.001135 0.001023 SPHERE CHARGE L= 3 : 0.000774 0.000827 SPHERE CHARGE L= 4 : 0.000066 -0.002759 SPHERE CHARGE L= 4 : 0.000033 0.000010 SPHERE CHARGE L= 4 : 0.000143 -0.001671 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 : 0.000013 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= -527.754672 SPHERE= 2 Fe1 L= 0 : -527.758515 1874.837856 SPHERE CHARGE L= 1 : 0.000815 0.000707 SPHERE CHARGE L= 2 : 0.000321 0.000238 SPHERE CHARGE L= 3 : 0.000013 0.000020 SPHERE CHARGE L= 3 : 0.001135 0.001023 SPHERE CHARGE L= 3 : 0.000774 0.000827 SPHERE CHARGE L= 4 : 0.000066 -0.002759 SPHERE CHARGE L= 4 : 0.000033 0.000010 SPHERE CHARGE L= 4 : 0.000143 -0.001671 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 : 0.000013 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= -527.754672 SPHERE= 3 Fe1 L= 0 : -527.758515 1874.837856 SPHERE CHARGE L= 1 : 0.000815 0.000707 SPHERE CHARGE L= 2 : 0.000321 0.000238 SPHERE CHARGE L= 3 : 0.000013 0.000020 SPHERE CHARGE L= 3 : 0.001135 0.001023 SPHERE CHARGE L= 3 : 0.000774 0.000827 SPHERE CHARGE L= 4 : 0.000066 -0.002759 SPHERE CHARGE L= 4 : 0.000033 0.000010 SPHERE CHARGE L= 4 : 0.000143 -0.001671 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 : 0.000013 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= -527.754672 SPHERE= 4 Fe1 L= 0 : -527.758515 1874.837856 SPHERE CHARGE L= 1 : 0.000815 0.000707 SPHERE CHARGE L= 2 : 0.000321 0.000238 SPHERE CHARGE L= 3 : 0.000013 0.000020 SPHERE CHARGE L= 3 : 0.001135 0.001023 SPHERE CHARGE L= 3 : 0.000774 0.000827 SPHERE CHARGE L= 4 : 0.000066 -0.002759 SPHERE CHARGE L= 4 : 0.000033 0.000010 SPHERE CHARGE L= 4 : 0.000143 -0.001671 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 : 0.000013 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= -527.754672 SPHERE= 5 Si2 L= 0 : -125.110022 391.689238 SPHERE CHARGE L= 1 : -0.000037 -0.000172 SPHERE CHARGE L= 2 : 0.000419 -0.000962 SPHERE CHARGE L= 3 : 0.000105 -0.000013 SPHERE CHARGE L= 3 : 0.000131 -0.000575 SPHERE CHARGE L= 3 : 0.000035 -0.000119 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= -125.109308 SPHERE= 6 Si2 L= 0 : -125.110022 391.689238 SPHERE CHARGE L= 1 : -0.000037 -0.000172 SPHERE CHARGE L= 2 : 0.000419 -0.000962 SPHERE CHARGE L= 3 : 0.000105 -0.000013 SPHERE CHARGE L= 3 : 0.000131 -0.000575 SPHERE CHARGE L= 3 : 0.000035 -0.000119 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= -125.109308 SPHERE= 7 Si2 L= 0 : -125.110022 391.689238 SPHERE CHARGE L= 1 : -0.000037 -0.000172 SPHERE CHARGE L= 2 : 0.000419 -0.000962 SPHERE CHARGE L= 3 : 0.000105 -0.000013 SPHERE CHARGE L= 3 : 0.000131 -0.000575 SPHERE CHARGE L= 3 : 0.000035 -0.000119 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= -125.109308 SPHERE= 8 Si2 L= 0 : -125.110022 391.689238 SPHERE CHARGE L= 1 : -0.000037 -0.000172 SPHERE CHARGE L= 2 : 0.000419 -0.000962 SPHERE CHARGE L= 3 : 0.000105 -0.000013 SPHERE CHARGE L= 3 : 0.000131 -0.000575 SPHERE CHARGE L= 3 : 0.000035 -0.000119 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= -125.109308 PLANE WAVE CONTRIBUTION TOTAL= -0.961302 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -39.879253 SPHERE 2 Si2 = -35.662827 -------------------------------------------------------------------------------- TOTAL VALUE = -2687.959299 (H) :DEN : DENSITY INTEGRALS = -5375.918598 :DEN : DENSITY INTEGRALS = -5375.918598 (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 0.14029 0.96496 -0.82467 v5,v5c,v5x 0.14029 0.96496 -0.82467 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 2.8 100. PERCENT TIME MULTIPOLMOMENTS: 0.1 2. PERCENT TIME COULOMB POT INT: 0.1 2. PERCENT TIME COULOMB POT RMT: 0.1 2. PERCENT TIME COULOMB POT SPH: 0.1 3. PERCENT TIME XCPOT SPHERES : 1.5 53. PERCENT TIME XCPOT INTERST : 0.9 32. PERCENT TIME TOTAL ENERGY : 0.1 3. PERCENT TIME REAN0, REAN3 : 0.09 0.00 TIME REANALYSE : 0.1 3. PERCENT