-------------------------------------------------- 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 = 781 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 = 0.287947367 0.000000000 L= 1 M= 0 SPHERE MM = 0.063132227 0.000000000 L= 2 M= 0 SPHERE MM = -0.053882284 0.000000000 L= 3 M= 0 SPHERE MM = 0.020920336 0.000000000 L= 3 M= 3 SPHERE MM = 0.186148159 0.144646006 L= 4 M= 0 SPHERE MM = -0.329673881 0.000000000 L= 4 M= 3 SPHERE MM = -0.055216186 -0.237749971 L= 5 M= 0 SPHERE MM = 0.556500646 0.000000000 L= 5 M= 3 SPHERE MM = -0.010087320 -0.146235084 L= 6 M= 0 SPHERE MM = -0.176031663 0.000000000 L= 6 M= 3 SPHERE MM = 0.254129005 0.029313198 L= 6 M= 6 SPHERE MM = -0.044943951 -0.144951455 L= 3 M=-3 SPHERE MM = -0.186148159 0.144646006 L= 4 M=-3 SPHERE MM = 0.055216186 -0.237749971 L= 5 M=-3 SPHERE MM = 0.010087320 -0.146235084 L= 6 M=-3 SPHERE MM = -0.254129005 0.029313198 L= 6 M=-6 SPHERE MM = -0.044943951 0.144951455 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.364 0.864 0.636 L= 0 M= 0 SPHERE MM = 0.609155183 0.000000000 L= 1 M= 0 SPHERE MM = 0.015136940 0.000000000 L= 2 M= 0 SPHERE MM = -0.101829923 0.000000000 L= 3 M= 0 SPHERE MM = -0.063443034 0.000000000 L= 3 M= 3 SPHERE MM = -0.084588860 -0.039027205 L= 4 M= 0 SPHERE MM = 0.031321580 0.000000000 L= 4 M= 3 SPHERE MM = 0.011204208 -0.011222371 L= 5 M= 0 SPHERE MM = -0.067837519 0.000000000 L= 5 M= 3 SPHERE MM = -0.020561910 0.021685964 L= 6 M= 0 SPHERE MM = -0.037417905 0.000000000 L= 6 M= 3 SPHERE MM = 0.047133995 -0.004409629 L= 6 M= 6 SPHERE MM = -0.006377886 -0.003485201 L= 3 M=-3 SPHERE MM = 0.084588860 -0.039027205 L= 4 M=-3 SPHERE MM = -0.011204208 -0.011222371 L= 5 M=-3 SPHERE MM = 0.020561910 0.021685964 L= 6 M=-3 SPHERE MM = -0.047133995 -0.004409629 L= 6 M=-6 SPHERE MM = -0.006377886 0.003485201 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.764189931 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.063868446 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.067561694 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.020259189 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.180333585 -0.141765157 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.208509850 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.061732925 0.170163464 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.533527795 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.006899509 0.139997585 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.171270208 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.246233728 -0.027930633 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.042088848 0.140968483 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.180333585 -0.141765157 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.061732925 0.170163464 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.006899509 0.139997585 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.246233728 -0.027930633 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.042088848 -0.140968483 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.586327600 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.016366680 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.104029989 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.062584541 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.084912152 0.038870392 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.031849637 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.010697730 0.011344910 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.066208683 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.019844668 -0.021544592 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.037325978 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.047049603 0.004302022 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.006414763 0.003493113 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.084912152 0.038870392 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.010697730 0.011344910 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.019844668 -0.021544592 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.047049603 0.004302022 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.006414763 -0.003493113 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.052137298 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.000736219 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.013679410 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.000661147 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.005814574 0.002880849 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.121164031 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.006516739 -0.067586507 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.022972850 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.003187812 -0.006237499 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.004761455 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.007895277 0.001382565 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.002855103 -0.003982972 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.005814574 0.002880849 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.006516739 -0.067586507 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.003187812 -0.006237499 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.007895277 0.001382565 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.002855103 0.003982972 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.195482783 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.001229739 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.002200066 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.000858493 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.000323292 -0.000156812 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000528057 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.000506478 0.000122539 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.001628836 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.000717242 0.000141372 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000091927 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.000084392 -0.000107607 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = 0.000036877 0.000007912 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.000323292 -0.000156812 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.000506478 0.000122539 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.000717242 0.000141372 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.000084392 -0.000107607 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = 0.000036877 -0.000007912 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 = 0.64180E+00 :EFG001: EFG = 2.82770 *10**21 V / m**2 V20 TOT/SRF= 2.44886 0.10848 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 -1.41385 0.00000 0.00000 -1.41385 0.00000 0.00000 0.00000 -1.41385 0.00000 0.00000 -1.41385 0.00000 0.00000 0.00000 2.82770 0.00000 0.00000 2.82770 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 = 0.38743E+00 :EFG002: EFG = -3.05111 *10**21 V / m**2 V20 TOT/SRF= -2.64234 0.05732 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 1.52556 0.00000 0.00000 1.52556 0.00000 0.00000 0.00000 1.52556 0.00000 0.00000 1.52556 0.00000 0.00000 0.00000 -3.05111 0.00000 0.00000 -3.05111 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 -0.86630 -0.86437 -0.00193 4 -0.88030 -0.87889 -0.00141 6 -0.89248 -0.89213 -0.00035 8 -0.90045 -0.90114 0.00069 10 -0.90264 -0.90377 0.00113 12 -0.89876 -0.89952 0.00076 14 -0.88986 -0.88984 -0.00003 16 -0.87842 -0.87780 -0.00062 18 -0.86760 -0.86686 -0.00074 20 -0.85971 -0.85917 -0.00054 22 -0.85482 -0.85462 -0.00020 24 -0.85115 -0.85132 0.00017 26 -0.84697 -0.84750 0.00054 28 -0.84212 -0.84293 0.00080 30 -0.83810 -0.83891 0.00081 32 -0.83689 -0.83728 0.00039 34 -0.83994 -0.83952 -0.00043 36 -0.84771 -0.84637 -0.00134 38 -0.81998 -0.81767 -0.00231 40 -0.84814 -0.84567 -0.00248 42 -0.87839 -0.87712 -0.00127 44 -0.90268 -0.90384 0.00116 46 -0.91498 -0.91865 0.00368 48 -0.91307 -0.91737 0.00430 50 -0.89820 -0.90078 0.00259 52 -0.87494 -0.87558 0.00064 54 -0.85340 -0.85368 0.00028 56 -0.84691 -0.84706 0.00016 58 -0.85850 -0.85780 -0.00070 60 -0.87434 -0.87296 -0.00138 62 -0.87591 -0.87464 -0.00127 64 -0.85848 -0.85784 -0.00064 66 -0.83267 -0.83362 0.00095 68 -0.81166 -0.81366 0.00200 70 -0.79969 -0.80114 0.00145 72 -0.79776 -0.79772 -0.00004 74 -0.80919 -0.80747 -0.00172 76 -0.78429 -0.78532 0.00103 78 -0.81821 -0.81929 0.00108 80 -0.85216 -0.85102 -0.00114 82 -0.87350 -0.87145 -0.00205 84 -0.87593 -0.87342 -0.00251 86 -0.86360 -0.86043 -0.00318 88 -0.84367 -0.84127 -0.00240 90 -0.82485 -0.82474 -0.00010 92 -0.82324 -0.82458 0.00135 94 -0.85512 -0.85399 -0.00112 96 -0.90525 -0.90358 -0.00167 98 -0.93090 -0.93288 0.00198 100 -0.91143 -0.91061 -0.00082 102 -0.86126 -0.85963 -0.00163 104 -0.82085 -0.82221 0.00137 106 -0.79828 -0.79898 0.00070 108 -0.77360 -0.77315 -0.00046 110 -0.75758 -0.75802 0.00044 112 -0.75114 -0.75009 -0.00106 114 -0.77716 -0.77931 0.00216 116 -0.80413 -0.80609 0.00196 118 -0.82861 -0.82800 -0.00061 120 -0.82448 -0.82558 0.00111 122 -0.79739 -0.79895 0.00156 124 -0.77884 -0.77803 -0.00081 126 -0.78008 -0.77829 -0.00179 128 -0.79387 -0.79488 0.00101 130 -0.82564 -0.82680 0.00116 132 -0.88260 -0.88078 -0.00182 134 -0.93509 -0.93799 0.00290 136 -0.93880 -0.94250 0.00370 138 -0.88879 -0.88666 -0.00213 140 -0.84378 -0.84409 0.00031 142 -0.83757 -0.83799 0.00042 144 -0.81087 -0.80808 -0.00279 146 -0.75348 -0.75458 0.00110 148 -0.73904 -0.73990 0.00086 150 -0.78708 -0.78281 -0.00427 152 -0.79681 -0.79787 0.00106 154 -0.82239 -0.82072 -0.00168 156 -0.83608 -0.83577 -0.00032 158 -0.80112 -0.80219 0.00107 160 -0.74889 -0.75247 0.00359 162 -0.73917 -0.74134 0.00218 164 -0.77270 -0.77271 0.00001 166 -0.81328 -0.81441 0.00113 168 -0.84349 -0.84438 0.00090 170 -0.87802 -0.87646 -0.00156 172 -0.90428 -0.90258 -0.00170 174 -0.88379 -0.88223 -0.00156 176 -0.85397 -0.85384 -0.00013 178 -0.87734 -0.87735 0.00001 180 -0.88149 -0.88196 0.00048 182 -0.81343 -0.81000 -0.00343 184 -0.75031 -0.75528 0.00496 186 -0.81847 -0.81581 -0.00266 188 -0.81768 -0.81937 0.00169 190 -0.81594 -0.81600 0.00006 192 -0.84508 -0.84445 -0.00063 194 -0.84398 -0.84556 0.00158 196 -0.79810 -0.79313 -0.00497 198 -0.75431 -0.75166 -0.00265 200 -0.76852 -0.76918 0.00067 202 -0.83003 -0.82751 -0.00252 204 -0.86711 -0.86578 -0.00133 206 -0.85889 -0.85839 -0.00050 208 -0.84571 -0.84576 0.00005 210 -0.84064 -0.84051 -0.00014 212 -0.83534 -0.83668 0.00133 214 -0.87568 -0.87458 -0.00109 216 -0.91670 -0.92114 0.00445 218 -0.88195 -0.87997 -0.00198 220 -0.80179 -0.80467 0.00288 222 -0.80358 -0.80208 -0.00150 224 -0.84516 -0.84767 0.00252 226 -0.81400 -0.81554 0.00154 228 -0.81374 -0.81174 -0.00200 230 -0.83594 -0.83654 0.00060 232 -0.82434 -0.82584 0.00150 234 -0.78951 -0.78772 -0.00180 236 -0.77826 -0.78101 0.00275 238 -0.83179 -0.83111 -0.00068 240 -0.89691 -0.89722 0.00031 242 -0.90590 -0.90810 0.00220 244 -0.86096 -0.86129 0.00033 246 -0.81506 -0.81625 0.00119 248 -0.80039 -0.80221 0.00182 250 -0.83078 -0.82979 -0.00099 252 -0.88590 -0.88491 -0.00099 254 -0.89250 -0.89207 -0.00043 256 -0.84294 -0.84196 -0.00098 258 -0.82737 -0.82773 0.00036 260 -0.84549 -0.84495 -0.00054 262 -0.82375 -0.82151 -0.00223 264 -0.79063 -0.79095 0.00032 266 -0.79738 -0.79753 0.00015 268 -0.81269 -0.81467 0.00199 270 -0.80745 -0.80879 0.00134 272 -0.79663 -0.79807 0.00145 274 -0.81728 -0.81872 0.00144 276 -0.87506 -0.87353 -0.00153 278 -0.91034 -0.91303 0.00269 280 -0.88953 -0.89063 0.00111 282 -0.83042 -0.82827 -0.00215 284 -0.78192 -0.78091 -0.00101 286 -0.77717 -0.77712 -0.00005 288 -0.81250 -0.81059 -0.00191 290 -0.83956 -0.83882 -0.00074 292 -0.83088 -0.83096 0.00008 294 -0.82440 -0.82321 -0.00119 296 -0.84174 -0.84076 -0.00098 298 -0.81794 -0.81707 -0.00087 300 -0.80200 -0.80234 0.00035 302 -0.79987 -0.79921 -0.00066 304 -0.81578 -0.81364 -0.00213 306 -0.82695 -0.82516 -0.00179 308 -0.82506 -0.82329 -0.00177 310 -0.82244 -0.82123 -0.00121 312 -0.83511 -0.83444 -0.00067 314 -0.85629 -0.85418 -0.00211 316 -0.85504 -0.85146 -0.00358 318 -0.81908 -0.81516 -0.00393 320 -0.77026 -0.76952 -0.00073 322 -0.74455 -0.74604 0.00149 324 -0.75325 -0.75412 0.00086 326 -0.77517 -0.77707 0.00190 328 -0.78890 -0.79230 0.00340 330 -0.79824 -0.79988 0.00164 332 -0.81302 -0.81228 -0.00074 334 -0.81230 -0.81461 0.00231 336 -0.81842 -0.82100 0.00258 338 -0.82642 -0.82777 0.00134 340 -0.83793 -0.83810 0.00016 342 -0.84716 -0.84753 0.00036 344 -0.84847 -0.84888 0.00041 346 -0.84152 -0.84119 -0.00033 348 -0.82997 -0.82995 -0.00003 350 -0.81720 -0.81905 0.00184 352 -0.80223 -0.80553 0.00330 354 -0.78072 -0.78507 0.00436 356 -0.75578 -0.76111 0.00533 358 -0.74031 -0.74414 0.00383 360 -0.74214 -0.74199 -0.00014 362 -0.75549 -0.75299 -0.00250 364 -0.77099 -0.76907 -0.00192 366 -0.78480 -0.78431 -0.00049 368 -0.79746 -0.79811 0.00066 370 -0.80827 -0.81006 0.00180 372 -0.82633 -0.82698 0.00066 374 -0.83360 -0.83513 0.00153 376 -0.83967 -0.84165 0.00198 378 -0.84350 -0.84553 0.00203 380 -0.84394 -0.84557 0.00163 382 -0.84031 -0.84110 0.00079 384 -0.83269 -0.83258 -0.00012 386 -0.82188 -0.82125 -0.00062 388 -0.80924 -0.80862 -0.00062 390 -0.79663 -0.79609 -0.00054 392 -0.78623 -0.78523 -0.00101 394 -0.78004 -0.77775 -0.00229 396 -0.77904 -0.77501 -0.00402 398 -0.78267 -0.77731 -0.00536 400 -0.78933 -0.78370 -0.00563 402 -0.79741 -0.79263 -0.00478 404 -0.80591 -0.80267 -0.00323 406 -0.81432 -0.81283 -0.00149 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.18810E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.260 and MAX DIFF: 0.18810E-02 0.56455E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.87298 -0.87271 -0.00027 4 -0.86256 -0.86200 -0.00057 6 -0.85450 -0.85374 -0.00076 8 -0.85019 -0.84933 -0.00086 10 -0.85023 -0.84939 -0.00084 12 -0.85412 -0.85344 -0.00068 14 -0.86065 -0.86024 -0.00041 16 -0.86849 -0.86833 -0.00016 18 -0.87668 -0.87666 -0.00002 20 -0.88474 -0.88476 0.00001 22 -0.89250 -0.89251 0.00000 24 -0.89967 -0.89970 0.00004 26 -0.90554 -0.90571 0.00017 28 -0.90912 -0.90950 0.00038 30 -0.90943 -0.91000 0.00058 32 -0.90601 -0.90665 0.00065 34 -0.89910 -0.89963 0.00053 36 -0.88955 -0.88980 0.00025 38 -0.86735 -0.86730 -0.00005 40 -0.84613 -0.84597 -0.00016 42 -0.82451 -0.82464 0.00013 44 -0.80868 -0.80912 0.00045 46 -0.80561 -0.80561 0.00000 48 -0.81586 -0.81530 -0.00057 50 -0.83359 -0.83330 -0.00029 52 -0.85248 -0.85279 0.00031 54 -0.86836 -0.86892 0.00056 56 -0.87937 -0.87986 0.00049 58 -0.88675 -0.88705 0.00030 60 -0.89418 -0.89418 0.00000 62 -0.90371 -0.90340 -0.00031 64 -0.91334 -0.91298 -0.00036 66 -0.91910 -0.91903 -0.00007 68 -0.91790 -0.91822 0.00032 70 -0.90914 -0.90961 0.00046 72 -0.89476 -0.89507 0.00031 74 -0.87710 -0.87717 0.00007 76 -0.85772 -0.85776 0.00004 78 -0.83273 -0.83258 -0.00015 80 -0.80277 -0.80320 0.00044 82 -0.78450 -0.78555 0.00105 84 -0.79092 -0.79120 0.00028 86 -0.81612 -0.81601 -0.00011 88 -0.84647 -0.84666 0.00019 90 -0.87409 -0.87418 0.00009 92 -0.89262 -0.89239 -0.00023 94 -0.89611 -0.89586 -0.00025 96 -0.89008 -0.89025 0.00017 98 -0.88858 -0.88874 0.00016 100 -0.89449 -0.89438 -0.00011 102 -0.90087 -0.90043 -0.00044 104 -0.90230 -0.90182 -0.00048 106 -0.89712 -0.89681 -0.00031 108 -0.88748 -0.88720 -0.00028 110 -0.87761 -0.87747 -0.00014 112 -0.87250 -0.87251 0.00001 114 -0.86181 -0.86173 -0.00009 116 -0.83458 -0.83409 -0.00049 118 -0.80658 -0.80586 -0.00072 120 -0.79760 -0.79726 -0.00034 122 -0.81540 -0.81525 -0.00015 124 -0.84454 -0.84476 0.00022 126 -0.87396 -0.87381 -0.00015 128 -0.90274 -0.90253 -0.00021 130 -0.91718 -0.91694 -0.00024 132 -0.90546 -0.90499 -0.00047 134 -0.88824 -0.88839 0.00015 136 -0.88709 -0.88728 0.00019 138 -0.88920 -0.88945 0.00025 140 -0.88211 -0.88251 0.00040 142 -0.87054 -0.87086 0.00032 144 -0.86167 -0.86176 0.00009 146 -0.86232 -0.86240 0.00008 148 -0.87075 -0.87074 -0.00001 150 -0.87364 -0.87364 0.00000 152 -0.86455 -0.86499 0.00043 154 -0.84682 -0.84720 0.00038 156 -0.83171 -0.83149 -0.00022 158 -0.83419 -0.83415 -0.00004 160 -0.85390 -0.85380 -0.00010 162 -0.86959 -0.86958 -0.00001 164 -0.88638 -0.88627 -0.00011 166 -0.90922 -0.90996 0.00074 168 -0.91228 -0.91246 0.00018 170 -0.89370 -0.89371 0.00001 172 -0.89201 -0.89205 0.00004 174 -0.90384 -0.90348 -0.00037 176 -0.89271 -0.89273 0.00002 178 -0.86010 -0.86028 0.00018 180 -0.83174 -0.83163 -0.00010 182 -0.82689 -0.82702 0.00012 184 -0.84860 -0.84850 -0.00010 186 -0.86207 -0.86252 0.00045 188 -0.87840 -0.87810 -0.00029 190 -0.88297 -0.88308 0.00011 192 -0.87546 -0.87570 0.00025 194 -0.86199 -0.86250 0.00051 196 -0.86574 -0.86595 0.00021 198 -0.87322 -0.87319 -0.00004 200 -0.86644 -0.86651 0.00007 202 -0.86920 -0.86914 -0.00006 204 -0.88278 -0.88263 -0.00015 206 -0.88197 -0.88207 0.00010 208 -0.88565 -0.88592 0.00027 210 -0.91120 -0.91062 -0.00058 212 -0.91592 -0.91636 0.00044 214 -0.87772 -0.87737 -0.00035 216 -0.82344 -0.82273 -0.00071 218 -0.79375 -0.79390 0.00015 220 -0.80976 -0.80949 -0.00028 222 -0.84719 -0.84744 0.00025 224 -0.88127 -0.88122 -0.00005 226 -0.90947 -0.90869 -0.00077 228 -0.91843 -0.91835 -0.00008 230 -0.89970 -0.89924 -0.00046 232 -0.87773 -0.87749 -0.00024 234 -0.87231 -0.87237 0.00005 236 -0.85856 -0.85842 -0.00013 238 -0.83380 -0.83382 0.00003 240 -0.82977 -0.82943 -0.00034 242 -0.84388 -0.84318 -0.00069 244 -0.86122 -0.86172 0.00050 246 -0.89130 -0.89105 -0.00024 248 -0.91262 -0.91285 0.00022 250 -0.89310 -0.89355 0.00045 252 -0.84097 -0.84050 -0.00047 254 -0.79337 -0.79457 0.00119 256 -0.78908 -0.78912 0.00004 258 -0.82301 -0.82264 -0.00037 260 -0.87520 -0.87544 0.00024 262 -0.91482 -0.91467 -0.00016 264 -0.93984 -0.94072 0.00088 266 -0.93340 -0.93375 0.00035 268 -0.90177 -0.90102 -0.00075 270 -0.87323 -0.87353 0.00030 272 -0.85226 -0.85248 0.00022 274 -0.82182 -0.82126 -0.00056 276 -0.79443 -0.79553 0.00110 278 -0.79844 -0.79863 0.00019 280 -0.82472 -0.82445 -0.00027 282 -0.85733 -0.85751 0.00018 284 -0.88463 -0.88435 -0.00028 286 -0.88719 -0.88715 -0.00004 288 -0.86157 -0.86152 -0.00006 290 -0.82678 -0.82689 0.00011 292 -0.80975 -0.80939 -0.00035 294 -0.82235 -0.82177 -0.00058 296 -0.85525 -0.85555 0.00030 298 -0.89799 -0.89777 -0.00022 300 -0.92515 -0.92504 -0.00011 302 -0.93335 -0.93377 0.00042 304 -0.91640 -0.91629 -0.00010 306 -0.88560 -0.88577 0.00017 308 -0.85539 -0.85597 0.00058 310 -0.82608 -0.82561 -0.00046 312 -0.79747 -0.79704 -0.00044 314 -0.78527 -0.78573 0.00046 316 -0.79937 -0.79940 0.00002 318 -0.82776 -0.82789 0.00013 320 -0.85545 -0.85562 0.00017 322 -0.87137 -0.87130 -0.00007 324 -0.87108 -0.87111 0.00003 326 -0.86010 -0.86012 0.00002 328 -0.84897 -0.84866 -0.00031 330 -0.84650 -0.84648 -0.00002 332 -0.85764 -0.85833 0.00070 334 -0.88142 -0.88115 -0.00027 336 -0.89417 -0.89340 -0.00078 338 -0.90238 -0.90165 -0.00073 340 -0.89942 -0.89906 -0.00036 342 -0.88497 -0.88502 0.00005 344 -0.86408 -0.86438 0.00030 346 -0.84189 -0.84192 0.00003 348 -0.82207 -0.82161 -0.00046 350 -0.80981 -0.80931 -0.00050 352 -0.81051 -0.81017 -0.00034 354 -0.82355 -0.82333 -0.00022 356 -0.84215 -0.84207 -0.00007 358 -0.85896 -0.85893 -0.00003 360 -0.86959 -0.86954 -0.00005 362 -0.87332 -0.87329 -0.00003 364 -0.87219 -0.87219 -0.00001 366 -0.86963 -0.86972 0.00010 368 -0.86972 -0.86997 0.00025 370 -0.87592 -0.87594 0.00002 372 -0.87447 -0.87444 -0.00003 374 -0.87487 -0.87489 0.00002 376 -0.87337 -0.87354 0.00017 378 -0.86927 -0.86963 0.00036 380 -0.86284 -0.86334 0.00050 382 -0.85525 -0.85578 0.00053 384 -0.84814 -0.84860 0.00046 386 -0.84321 -0.84354 0.00032 388 -0.84173 -0.84193 0.00020 390 -0.84403 -0.84416 0.00012 392 -0.84931 -0.84939 0.00008 394 -0.85597 -0.85604 0.00007 396 -0.86232 -0.86239 0.00007 398 -0.86720 -0.86727 0.00007 400 -0.87020 -0.87027 0.00008 402 -0.87162 -0.87169 0.00007 404 -0.87224 -0.87230 0.00006 406 -0.87291 -0.87293 0.00002 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.35989E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.000 and MAX DIFF: 0.35989E-03 0.11938E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.84055E+00 0.00000E+00 -0.84055E+00 0.00000E+00 0 0 1 -0.47165E-17 0.26925E-17 -0.47165E-17 0.26925E-17 0 0 2 0.70679E-02 -0.11079E-16 0.70679E-02 -0.11079E-16 0 0 3 -0.24343E-18 0.77317E-17 -0.24343E-18 0.77317E-17 0 0 4 -0.53804E-02 -0.22463E-17 -0.53804E-02 -0.22463E-17 0 0 5 0.57894E-17 0.18625E-17 0.57894E-17 0.18625E-17 0 0 6 0.43083E-03 -0.73625E-17 0.43083E-03 -0.73625E-17 0 0 7 -0.20987E-17 -0.53213E-17 -0.20987E-17 -0.53213E-17 0 0 8 0.28628E-03 0.46477E-17 0.28628E-03 0.46477E-17 0 0 9 -0.68920E-17 0.23979E-33 -0.68920E-17 0.23979E-33 0 0 10 0.10557E-03 0.88344E-17 0.10557E-03 0.88344E-17 0 0 11 -0.32428E-17 -0.17647E-17 -0.32428E-17 -0.17647E-17 0 0 12 0.12656E-03 -0.42642E-17 0.12656E-03 -0.42642E-17 0 0 13 -0.75124E-17 -0.34791E-17 -0.75124E-17 -0.34791E-17 0 0 14 -0.60628E-04 0.40711E-17 -0.60628E-04 0.40711E-17 0 0 15 -0.27409E-17 0.25627E-17 -0.27409E-17 0.25627E-17 0 0 16 -0.32956E-05 0.91934E-17 -0.32956E-05 0.91934E-17 0 0 17 0.64395E-17 -0.47220E-17 0.64395E-17 -0.47220E-17 0 0 18 -0.27717E-04 0.00000E+00 -0.27717E-04 0.00000E+00 0 0 19 0.91353E-18 -0.10892E-16 0.91353E-18 -0.10892E-16 0 0 20 -0.30879E-05 0.11117E-16 -0.30879E-05 0.11117E-16 0 0 21 -0.14796E-17 -0.47474E-17 -0.14796E-17 -0.47474E-17 0 0 22 0.31249E-04 0.11346E-16 0.31249E-04 0.11346E-16 0 0 23 0.16251E-17 -0.13363E-17 0.16251E-17 -0.13363E-17 0 0 24 -0.81347E-05 -0.42166E-17 -0.81347E-05 -0.42166E-17 0 0 25 0.38217E-17 0.15183E-17 0.38217E-17 0.15183E-17 0 0 26 -0.16805E-04 -0.65697E-17 -0.16805E-04 -0.65697E-17 0 0 27 0.68920E-17 -0.23979E-33 0.68920E-17 -0.23979E-33 0 0 28 0.12894E-04 -0.12668E-16 0.12894E-04 -0.12668E-16 0 0 29 0.15198E-17 -0.20383E-17 0.15198E-17 -0.20383E-17 0 0 30 0.90606E-05 -0.72958E-17 0.90606E-05 -0.72958E-17 0 0 31 0.97925E-19 0.40053E-17 0.97925E-19 0.40053E-17 0 0 32 -0.15733E-04 0.51610E-17 -0.15733E-04 0.51610E-17 0 0 33 0.44639E-17 0.42163E-18 0.44639E-17 0.42163E-18 0 0 34 -0.31352E-05 -0.70284E-17 -0.31352E-05 -0.70284E-17 0 0 35 -0.26365E-17 -0.34774E-17 -0.26365E-17 -0.34774E-17 0 0 36 0.16896E-04 0.00000E+00 0.16896E-04 0.00000E+00 0 0 37 -0.26365E-17 0.34774E-17 -0.26365E-17 0.34774E-17 0 0 38 -0.31352E-05 0.71197E-17 -0.31352E-05 0.71197E-17 0 0 39 0.44639E-17 -0.42163E-18 0.44639E-17 -0.42163E-18 0 0 40 -0.15733E-04 -0.49115E-17 -0.15733E-04 -0.49115E-17 0 0 41 0.97925E-19 -0.40053E-17 0.97925E-19 -0.40053E-17 0 0 42 0.90606E-05 0.73054E-17 0.90606E-05 0.73054E-17 0 0 43 0.15198E-17 0.20383E-17 0.15198E-17 0.20383E-17 0 0 44 0.12894E-04 0.12557E-16 0.12894E-04 0.12557E-16 0 0 45 0.68920E-17 -0.19244E-32 0.68920E-17 -0.19244E-32 0 0 46 -0.16805E-04 0.64548E-17 -0.16805E-04 0.64548E-17 0 0 47 0.38217E-17 -0.15183E-17 0.38217E-17 -0.15183E-17 0 0 48 -0.81347E-05 0.42642E-17 -0.81347E-05 0.42642E-17 0 0 49 0.16251E-17 0.13363E-17 0.16251E-17 0.13363E-17 0 0 50 0.31249E-04 -0.11463E-16 0.31249E-04 -0.11463E-16 0 0 51 -0.14796E-17 0.47474E-17 -0.14796E-17 0.47474E-17 0 0 52 -0.30879E-05 -0.10300E-16 -0.30879E-05 -0.10300E-16 0 0 53 0.91353E-18 0.10892E-16 0.91353E-18 0.10892E-16 0 0 54 -0.27717E-04 0.00000E+00 -0.27717E-04 0.00000E+00 0 0 55 0.64395E-17 0.47220E-17 0.64395E-17 0.47220E-17 0 0 56 -0.32956E-05 -0.89853E-17 -0.32956E-05 -0.89853E-17 0 0 57 -0.27409E-17 -0.25627E-17 -0.27409E-17 -0.25627E-17 0 0 58 -0.60628E-04 -0.47973E-17 -0.60628E-04 -0.47973E-17 0 0 59 -0.75124E-17 0.34791E-17 -0.75124E-17 0.34791E-17 0 0 60 0.12656E-03 0.42737E-17 0.12656E-03 0.42737E-17 0 0 61 -0.32428E-17 0.17647E-17 -0.32428E-17 0.17647E-17 0 0 62 0.10557E-03 -0.10777E-16 0.10557E-03 -0.10777E-16 0 0 63 -0.68920E-17 0.19244E-32 -0.68920E-17 0.19244E-32 0 0 64 0.28628E-03 -0.28446E-17 0.28628E-03 -0.28446E-17 0 0 65 -0.20987E-17 0.53213E-17 -0.20987E-17 0.53213E-17 0 0 66 0.43083E-03 0.72958E-17 0.43083E-03 0.72958E-17 0 0 67 0.57894E-17 -0.18625E-17 0.57894E-17 -0.18625E-17 0 0 68 -0.53804E-02 0.41996E-17 -0.53804E-02 0.41996E-17 0 0 69 -0.24343E-18 -0.77317E-17 -0.24343E-18 -0.77317E-17 0 0 70 0.70679E-02 0.89674E-17 0.70679E-02 0.89674E-17 0 0 71 -0.47165E-17 -0.26925E-17 -0.47165E-17 -0.26925E-17 v-mean, v0,u0 (1.896540353235894E-002,-7.801227736811395E-018) (6.808553511834309E-003,-7.801227736811395E-018) (284.627769392344,0.000000000000000E+000) (-1.215685002052463E-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 : -527.531720 1875.001156 SPHERE CHARGE L= 1 : 0.000817 0.000684 SPHERE CHARGE L= 2 : 0.000262 0.000099 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001140 0.000990 SPHERE CHARGE L= 3 : 0.000775 0.000823 SPHERE CHARGE L= 4 : 0.000032 -0.003785 SPHERE CHARGE L= 4 : 0.000034 0.000011 SPHERE CHARGE L= 4 : 0.000126 -0.002428 SPHERE CHARGE L= 5 : 0.000417 0.000533 SPHERE CHARGE L= 5 : 0.000000 -0.000002 SPHERE CHARGE L= 5 : 0.000048 0.000051 SPHERE CHARGE L= 6 : 0.000014 0.000022 SPHERE CHARGE L= 6 : 0.000049 0.000068 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000015 0.000022 SPHERE CHARGE TOTAL= -527.527977 SPHERE= 2 Fe1 L= 0 : -527.531720 1875.001156 SPHERE CHARGE L= 1 : 0.000817 0.000684 SPHERE CHARGE L= 2 : 0.000262 0.000099 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001140 0.000990 SPHERE CHARGE L= 3 : 0.000775 0.000823 SPHERE CHARGE L= 4 : 0.000032 -0.003785 SPHERE CHARGE L= 4 : 0.000034 0.000011 SPHERE CHARGE L= 4 : 0.000126 -0.002428 SPHERE CHARGE L= 5 : 0.000417 0.000533 SPHERE CHARGE L= 5 : 0.000000 -0.000002 SPHERE CHARGE L= 5 : 0.000048 0.000051 SPHERE CHARGE L= 6 : 0.000014 0.000022 SPHERE CHARGE L= 6 : 0.000049 0.000068 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000015 0.000022 SPHERE CHARGE TOTAL= -527.527977 SPHERE= 3 Fe1 L= 0 : -527.531720 1875.001156 SPHERE CHARGE L= 1 : 0.000817 0.000684 SPHERE CHARGE L= 2 : 0.000262 0.000099 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001140 0.000990 SPHERE CHARGE L= 3 : 0.000775 0.000823 SPHERE CHARGE L= 4 : 0.000032 -0.003785 SPHERE CHARGE L= 4 : 0.000034 0.000011 SPHERE CHARGE L= 4 : 0.000126 -0.002428 SPHERE CHARGE L= 5 : 0.000417 0.000533 SPHERE CHARGE L= 5 : 0.000000 -0.000002 SPHERE CHARGE L= 5 : 0.000048 0.000051 SPHERE CHARGE L= 6 : 0.000014 0.000022 SPHERE CHARGE L= 6 : 0.000049 0.000068 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000015 0.000022 SPHERE CHARGE TOTAL= -527.527977 SPHERE= 4 Fe1 L= 0 : -527.531720 1875.001156 SPHERE CHARGE L= 1 : 0.000817 0.000684 SPHERE CHARGE L= 2 : 0.000262 0.000099 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001140 0.000990 SPHERE CHARGE L= 3 : 0.000775 0.000823 SPHERE CHARGE L= 4 : 0.000032 -0.003785 SPHERE CHARGE L= 4 : 0.000034 0.000011 SPHERE CHARGE L= 4 : 0.000126 -0.002428 SPHERE CHARGE L= 5 : 0.000417 0.000533 SPHERE CHARGE L= 5 : 0.000000 -0.000002 SPHERE CHARGE L= 5 : 0.000048 0.000051 SPHERE CHARGE L= 6 : 0.000014 0.000022 SPHERE CHARGE L= 6 : 0.000049 0.000068 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000015 0.000022 SPHERE CHARGE TOTAL= -527.527977 SPHERE= 5 Si2 L= 0 : -125.137159 391.664322 SPHERE CHARGE L= 1 : -0.000045 -0.000199 SPHERE CHARGE L= 2 : 0.000426 -0.000936 SPHERE CHARGE L= 3 : 0.000107 -0.000016 SPHERE CHARGE L= 3 : 0.000135 -0.000592 SPHERE CHARGE L= 3 : 0.000038 -0.000109 SPHERE CHARGE L= 4 : 0.000000 -0.000022 SPHERE CHARGE L= 4 : 0.000006 0.000008 SPHERE CHARGE L= 4 : 0.000004 0.000003 SPHERE CHARGE L= 5 : 0.000032 0.000043 SPHERE CHARGE L= 5 : 0.000008 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= -125.136437 SPHERE= 6 Si2 L= 0 : -125.137159 391.664322 SPHERE CHARGE L= 1 : -0.000045 -0.000199 SPHERE CHARGE L= 2 : 0.000426 -0.000936 SPHERE CHARGE L= 3 : 0.000107 -0.000016 SPHERE CHARGE L= 3 : 0.000135 -0.000592 SPHERE CHARGE L= 3 : 0.000038 -0.000109 SPHERE CHARGE L= 4 : 0.000000 -0.000022 SPHERE CHARGE L= 4 : 0.000006 0.000008 SPHERE CHARGE L= 4 : 0.000004 0.000003 SPHERE CHARGE L= 5 : 0.000032 0.000043 SPHERE CHARGE L= 5 : 0.000008 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= -125.136437 SPHERE= 7 Si2 L= 0 : -125.137159 391.664322 SPHERE CHARGE L= 1 : -0.000045 -0.000199 SPHERE CHARGE L= 2 : 0.000426 -0.000936 SPHERE CHARGE L= 3 : 0.000107 -0.000016 SPHERE CHARGE L= 3 : 0.000135 -0.000592 SPHERE CHARGE L= 3 : 0.000038 -0.000109 SPHERE CHARGE L= 4 : 0.000000 -0.000022 SPHERE CHARGE L= 4 : 0.000006 0.000008 SPHERE CHARGE L= 4 : 0.000004 0.000003 SPHERE CHARGE L= 5 : 0.000032 0.000043 SPHERE CHARGE L= 5 : 0.000008 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= -125.136437 SPHERE= 8 Si2 L= 0 : -125.137159 391.664322 SPHERE CHARGE L= 1 : -0.000045 -0.000199 SPHERE CHARGE L= 2 : 0.000426 -0.000936 SPHERE CHARGE L= 3 : 0.000107 -0.000016 SPHERE CHARGE L= 3 : 0.000135 -0.000592 SPHERE CHARGE L= 3 : 0.000038 -0.000109 SPHERE CHARGE L= 4 : 0.000000 -0.000022 SPHERE CHARGE L= 4 : 0.000006 0.000008 SPHERE CHARGE L= 4 : 0.000004 0.000003 SPHERE CHARGE L= 5 : 0.000032 0.000043 SPHERE CHARGE L= 5 : 0.000008 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= -125.136437 PLANE WAVE CONTRIBUTION TOTAL= -0.968952 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -40.173067 SPHERE 2 Si2 = -35.655603 -------------------------------------------------------------------------------- TOTAL VALUE = -2687.455278 (H) :DEN : DENSITY INTEGRALS = -5374.910555 :DEN : DENSITY INTEGRALS = -5374.910555 (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 -0.84055 0.00000 -0.84055 v5,v5c,v5x -0.84055 0.00000 -0.84055 :VZERY:v0,v0c,v0x -0.84055 0.00000 -0.84055 v5,v5c,v5x -0.84055 0.00000 -0.84055 :VZERX:v0,v0c,v0x 0.14099 0.96611 -0.82512 v5,v5c,v5x 0.14099 0.96611 -0.82512 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 2.8 100. PERCENT TIME MULTIPOLMOMENTS: 0.1 3. PERCENT TIME COULOMB POT INT: 0.0 2. PERCENT TIME COULOMB POT RMT: 0.0 1. PERCENT TIME COULOMB POT SPH: 0.1 4. PERCENT TIME XCPOT SPHERES : 1.5 52. 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