-------------------------------------------------- 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 = 717 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 = 0.284862548 0.000000000 L= 1 M= 0 SPHERE MM = 0.063027802 0.000000000 L= 2 M= 0 SPHERE MM = -0.054682981 0.000000000 L= 3 M= 0 SPHERE MM = 0.020979858 0.000000000 L= 3 M= 3 SPHERE MM = 0.185583115 0.144149933 L= 4 M= 0 SPHERE MM = -0.324814300 0.000000000 L= 4 M= 3 SPHERE MM = -0.055068950 -0.233919587 L= 5 M= 0 SPHERE MM = 0.555051729 0.000000000 L= 5 M= 3 SPHERE MM = -0.009254257 -0.145160201 L= 6 M= 0 SPHERE MM = -0.175391462 0.000000000 L= 6 M= 3 SPHERE MM = 0.253403718 0.029441109 L= 6 M= 6 SPHERE MM = -0.044373398 -0.145267746 L= 3 M=-3 SPHERE MM = -0.185583115 0.144149933 L= 4 M=-3 SPHERE MM = 0.055068950 -0.233919587 L= 5 M=-3 SPHERE MM = 0.009254257 -0.145160201 L= 6 M=-3 SPHERE MM = -0.253403718 0.029441109 L= 6 M=-6 SPHERE MM = -0.044373398 0.145267746 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.364 0.864 0.636 L= 0 M= 0 SPHERE MM = 0.610228189 0.000000000 L= 1 M= 0 SPHERE MM = 0.014899695 0.000000000 L= 2 M= 0 SPHERE MM = -0.101830560 0.000000000 L= 3 M= 0 SPHERE MM = -0.063481492 0.000000000 L= 3 M= 3 SPHERE MM = -0.083953174 -0.039049550 L= 4 M= 0 SPHERE MM = 0.031339695 0.000000000 L= 4 M= 3 SPHERE MM = 0.011238307 -0.011144422 L= 5 M= 0 SPHERE MM = -0.068033049 0.000000000 L= 5 M= 3 SPHERE MM = -0.020602027 0.021622578 L= 6 M= 0 SPHERE MM = -0.037492323 0.000000000 L= 6 M= 3 SPHERE MM = 0.047199438 -0.004321566 L= 6 M= 6 SPHERE MM = -0.006332214 -0.003450813 L= 3 M=-3 SPHERE MM = 0.083953174 -0.039049550 L= 4 M=-3 SPHERE MM = -0.011238307 -0.011144422 L= 5 M=-3 SPHERE MM = 0.020602027 0.021622578 L= 6 M=-3 SPHERE MM = -0.047199438 -0.004321566 L= 6 M=-6 SPHERE MM = -0.006332214 0.003450813 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.764186641 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.063770364 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.068093900 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.020306971 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.179750839 -0.141291061 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.206414943 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.061550257 0.168140184 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.532081455 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.006186631 0.138959986 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.170694354 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.245517122 -0.028060557 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.041556220 0.141274894 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.179750839 -0.141291061 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.061550257 0.168140184 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.006186631 0.138959986 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.245517122 -0.028060557 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.041556220 -0.141274894 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.585227108 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.016133987 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.104041988 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.062618072 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.084272582 0.038892184 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.031867193 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.010730075 0.011265149 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.066402691 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.019884429 -0.021481992 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.037402605 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.047120534 0.004213971 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.006370096 0.003461479 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.084272582 0.038892184 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.010730075 0.011265149 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.019884429 -0.021481992 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.047120534 0.004213971 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.006370096 -0.003461479 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.049049189 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.000742562 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.013410919 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.000672887 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.005832277 0.002858872 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.118399357 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.006481307 -0.065779402 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.022970274 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.003067626 -0.006200216 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.004697108 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.007886596 0.001380552 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.002817178 -0.003992852 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.005832277 0.002858872 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.006481307 -0.065779402 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.003067626 -0.006200216 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.007886596 0.001380552 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.002817178 0.003992852 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.195455297 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.001234291 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.002211428 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.000863420 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.000319408 -0.000157366 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000527498 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.000508232 0.000120726 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.001630358 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.000717599 0.000140586 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000089718 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.000078904 -0.000107595 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = 0.000037882 0.000010667 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.000319408 -0.000157366 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.000508232 0.000120726 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.000717599 0.000140586 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.000078904 -0.000107595 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = 0.000037882 -0.000010667 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 = 0.64195E+00 :EFG001: EFG = 2.78888 *10**21 V / m**2 V20 TOT/SRF= 2.41524 0.10860 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 -1.39444 0.00000 0.00000 -1.39444 0.00000 0.00000 0.00000 -1.39444 0.00000 0.00000 -1.39444 0.00000 0.00000 0.00000 2.78888 0.00000 0.00000 2.78888 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 = 0.38478E+00 :EFG002: EFG = -3.08112 *10**21 V / m**2 V20 TOT/SRF= -2.66833 0.05501 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 1.54056 0.00000 0.00000 1.54056 0.00000 0.00000 0.00000 1.54056 0.00000 0.00000 1.54056 0.00000 0.00000 0.00000 -3.08112 0.00000 0.00000 -3.08112 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 -0.86564 -0.86370 -0.00194 4 -0.87965 -0.87824 -0.00141 6 -0.89185 -0.89151 -0.00034 8 -0.89983 -0.90054 0.00071 10 -0.90205 -0.90320 0.00115 12 -0.89819 -0.89897 0.00078 14 -0.88932 -0.88931 -0.00002 16 -0.87790 -0.87729 -0.00061 18 -0.86710 -0.86637 -0.00073 20 -0.85922 -0.85870 -0.00052 22 -0.85432 -0.85414 -0.00018 24 -0.85064 -0.85084 0.00019 26 -0.84643 -0.84699 0.00055 28 -0.84156 -0.84237 0.00082 30 -0.83750 -0.83831 0.00081 32 -0.83626 -0.83664 0.00038 34 -0.83929 -0.83885 -0.00044 36 -0.84705 -0.84569 -0.00137 38 -0.81920 -0.81686 -0.00234 40 -0.84740 -0.84490 -0.00250 42 -0.87770 -0.87643 -0.00127 44 -0.90201 -0.90319 0.00118 46 -0.91432 -0.91803 0.00371 48 -0.91244 -0.91675 0.00431 50 -0.89761 -0.90018 0.00258 52 -0.87440 -0.87502 0.00062 54 -0.85291 -0.85318 0.00028 56 -0.84645 -0.84662 0.00018 58 -0.85810 -0.85741 -0.00070 60 -0.87398 -0.87258 -0.00139 62 -0.87552 -0.87424 -0.00129 64 -0.85805 -0.85739 -0.00066 66 -0.83214 -0.83308 0.00094 68 -0.81100 -0.81301 0.00201 70 -0.79894 -0.80039 0.00145 72 -0.79697 -0.79691 -0.00006 74 -0.80840 -0.80665 -0.00175 76 -0.78341 -0.78446 0.00105 78 -0.81744 -0.81852 0.00108 80 -0.85150 -0.85035 -0.00115 82 -0.87285 -0.87079 -0.00206 84 -0.87525 -0.87272 -0.00252 86 -0.86293 -0.85974 -0.00319 88 -0.84304 -0.84061 -0.00243 90 -0.82424 -0.82412 -0.00012 92 -0.82269 -0.82405 0.00137 94 -0.85473 -0.85358 -0.00115 96 -0.90492 -0.90323 -0.00168 98 -0.93055 -0.93255 0.00200 100 -0.91108 -0.91026 -0.00083 102 -0.86087 -0.85921 -0.00166 104 -0.82030 -0.82167 0.00138 106 -0.79758 -0.79831 0.00073 108 -0.77280 -0.77238 -0.00042 110 -0.75675 -0.75719 0.00045 112 -0.75029 -0.74923 -0.00105 114 -0.77628 -0.77848 0.00220 116 -0.80345 -0.80542 0.00197 118 -0.82802 -0.82740 -0.00062 120 -0.82379 -0.82490 0.00111 122 -0.79665 -0.79823 0.00158 124 -0.77812 -0.77732 -0.00080 126 -0.77932 -0.77756 -0.00176 128 -0.79313 -0.79418 0.00104 130 -0.82509 -0.82624 0.00115 132 -0.88222 -0.88038 -0.00184 134 -0.93474 -0.93766 0.00292 136 -0.93844 -0.94218 0.00374 138 -0.88846 -0.88631 -0.00215 140 -0.84333 -0.84365 0.00032 142 -0.83702 -0.83742 0.00040 144 -0.81019 -0.80740 -0.00279 146 -0.75275 -0.75384 0.00109 148 -0.73826 -0.73909 0.00082 150 -0.78626 -0.78197 -0.00428 152 -0.79613 -0.79718 0.00106 154 -0.82193 -0.82022 -0.00171 156 -0.83553 -0.83521 -0.00033 158 -0.80036 -0.80147 0.00110 160 -0.74815 -0.75172 0.00357 162 -0.73842 -0.74056 0.00214 164 -0.77186 -0.77189 0.00002 166 -0.81256 -0.81368 0.00112 168 -0.84296 -0.84387 0.00091 170 -0.87766 -0.87609 -0.00157 172 -0.90394 -0.90223 -0.00171 174 -0.88341 -0.88184 -0.00158 176 -0.85351 -0.85341 -0.00011 178 -0.87684 -0.87684 0.00000 180 -0.88087 -0.88132 0.00045 182 -0.81271 -0.80929 -0.00342 184 -0.74958 -0.75453 0.00495 186 -0.81773 -0.81506 -0.00267 188 -0.81701 -0.81868 0.00167 190 -0.81544 -0.81552 0.00008 192 -0.84465 -0.84402 -0.00063 194 -0.84336 -0.84492 0.00156 196 -0.79730 -0.79233 -0.00497 198 -0.75347 -0.75082 -0.00265 200 -0.76764 -0.76832 0.00068 202 -0.82928 -0.82672 -0.00255 204 -0.86651 -0.86517 -0.00134 206 -0.85840 -0.85792 -0.00048 208 -0.84528 -0.84534 0.00006 210 -0.84018 -0.84002 -0.00016 212 -0.83477 -0.83611 0.00134 214 -0.87511 -0.87402 -0.00109 216 -0.91607 -0.92054 0.00448 218 -0.88127 -0.87928 -0.00199 220 -0.80105 -0.80395 0.00290 222 -0.80282 -0.80134 -0.00147 224 -0.84458 -0.84709 0.00251 226 -0.81348 -0.81504 0.00156 228 -0.81331 -0.81133 -0.00198 230 -0.83541 -0.83603 0.00062 232 -0.82366 -0.82514 0.00148 234 -0.78871 -0.78690 -0.00181 236 -0.77738 -0.78017 0.00280 238 -0.83103 -0.83034 -0.00069 240 -0.89624 -0.89657 0.00033 242 -0.90532 -0.90754 0.00222 244 -0.86044 -0.86075 0.00031 246 -0.81445 -0.81566 0.00121 248 -0.79967 -0.80151 0.00184 250 -0.83008 -0.82906 -0.00102 252 -0.88523 -0.88424 -0.00099 254 -0.89184 -0.89142 -0.00042 256 -0.84230 -0.84130 -0.00099 258 -0.82674 -0.82711 0.00037 260 -0.84505 -0.84452 -0.00054 262 -0.82329 -0.82108 -0.00220 264 -0.79027 -0.79053 0.00026 266 -0.79698 -0.79709 0.00012 268 -0.81216 -0.81417 0.00201 270 -0.80685 -0.80819 0.00134 272 -0.79595 -0.79740 0.00146 274 -0.81660 -0.81804 0.00144 276 -0.87440 -0.87287 -0.00153 278 -0.90968 -0.91238 0.00270 280 -0.88890 -0.88999 0.00109 282 -0.82978 -0.82761 -0.00217 284 -0.78115 -0.78018 -0.00098 286 -0.77634 -0.77629 -0.00005 288 -0.81170 -0.80976 -0.00194 290 -0.83882 -0.83807 -0.00075 292 -0.83023 -0.83030 0.00007 294 -0.82386 -0.82265 -0.00120 296 -0.84131 -0.84031 -0.00100 298 -0.81747 -0.81664 -0.00084 300 -0.80156 -0.80191 0.00034 302 -0.79947 -0.79878 -0.00069 304 -0.81534 -0.81323 -0.00211 306 -0.82652 -0.82475 -0.00177 308 -0.82461 -0.82282 -0.00180 310 -0.82191 -0.82068 -0.00123 312 -0.83449 -0.83381 -0.00068 314 -0.85562 -0.85350 -0.00212 316 -0.85434 -0.85075 -0.00359 318 -0.81838 -0.81445 -0.00392 320 -0.76953 -0.76881 -0.00072 322 -0.74379 -0.74526 0.00148 324 -0.75240 -0.75327 0.00086 326 -0.77428 -0.77620 0.00193 328 -0.78807 -0.79151 0.00343 330 -0.79756 -0.79921 0.00165 332 -0.81251 -0.81175 -0.00076 334 -0.81168 -0.81400 0.00232 336 -0.81784 -0.82043 0.00259 338 -0.82587 -0.82724 0.00137 340 -0.83742 -0.83761 0.00019 342 -0.84669 -0.84706 0.00038 344 -0.84801 -0.84841 0.00040 346 -0.84102 -0.84067 -0.00034 348 -0.82938 -0.82935 -0.00002 350 -0.81651 -0.81838 0.00187 352 -0.80148 -0.80481 0.00333 354 -0.77997 -0.78434 0.00438 356 -0.75505 -0.76038 0.00533 358 -0.73959 -0.74339 0.00379 360 -0.74136 -0.74119 -0.00018 362 -0.75464 -0.75214 -0.00249 364 -0.77012 -0.76821 -0.00190 366 -0.78398 -0.78350 -0.00049 368 -0.79674 -0.79739 0.00065 370 -0.80763 -0.80942 0.00179 372 -0.82563 -0.82626 0.00063 374 -0.83294 -0.83444 0.00150 376 -0.83903 -0.84099 0.00195 378 -0.84287 -0.84489 0.00201 380 -0.84332 -0.84493 0.00161 382 -0.83968 -0.84046 0.00078 384 -0.83203 -0.83191 -0.00012 386 -0.82117 -0.82056 -0.00061 388 -0.80849 -0.80790 -0.00059 390 -0.79586 -0.79535 -0.00051 392 -0.78544 -0.78447 -0.00097 394 -0.77924 -0.77697 -0.00227 396 -0.77823 -0.77422 -0.00401 398 -0.78186 -0.77650 -0.00536 400 -0.78852 -0.78288 -0.00564 402 -0.79661 -0.79181 -0.00480 404 -0.80513 -0.80187 -0.00327 406 -0.81358 -0.81206 -0.00153 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.18874E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.260 and MAX DIFF: 0.18874E-02 0.56480E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.87224 -0.87196 -0.00028 4 -0.86184 -0.86127 -0.00057 6 -0.85381 -0.85304 -0.00076 8 -0.84953 -0.84867 -0.00086 10 -0.84959 -0.84875 -0.00084 12 -0.85350 -0.85282 -0.00068 14 -0.86003 -0.85962 -0.00041 16 -0.86786 -0.86770 -0.00016 18 -0.87603 -0.87601 -0.00002 20 -0.88407 -0.88409 0.00002 22 -0.89182 -0.89182 0.00000 24 -0.89897 -0.89901 0.00004 26 -0.90485 -0.90502 0.00017 28 -0.90842 -0.90880 0.00038 30 -0.90872 -0.90930 0.00058 32 -0.90529 -0.90594 0.00064 34 -0.89837 -0.89889 0.00052 36 -0.88880 -0.88905 0.00025 38 -0.86650 -0.86645 -0.00005 40 -0.84531 -0.84515 -0.00016 42 -0.82376 -0.82390 0.00013 44 -0.80804 -0.80850 0.00045 46 -0.80508 -0.80508 0.00000 48 -0.81537 -0.81481 -0.00056 50 -0.83309 -0.83280 -0.00029 52 -0.85194 -0.85225 0.00031 54 -0.86777 -0.86833 0.00056 56 -0.87873 -0.87921 0.00049 58 -0.88605 -0.88635 0.00030 60 -0.89345 -0.89345 0.00000 62 -0.90298 -0.90267 -0.00031 64 -0.91264 -0.91229 -0.00036 66 -0.91843 -0.91836 -0.00007 68 -0.91722 -0.91754 0.00032 70 -0.90842 -0.90888 0.00046 72 -0.89396 -0.89428 0.00031 74 -0.87626 -0.87632 0.00006 76 -0.85686 -0.85690 0.00004 78 -0.83196 -0.83181 -0.00015 80 -0.80215 -0.80259 0.00044 82 -0.78404 -0.78509 0.00105 84 -0.79053 -0.79081 0.00028 86 -0.81570 -0.81559 -0.00011 88 -0.84597 -0.84615 0.00019 90 -0.87352 -0.87361 0.00009 92 -0.89201 -0.89177 -0.00023 94 -0.89543 -0.89518 -0.00025 96 -0.88932 -0.88949 0.00017 98 -0.88779 -0.88795 0.00016 100 -0.89373 -0.89362 -0.00011 102 -0.90018 -0.89974 -0.00044 104 -0.90167 -0.90119 -0.00047 106 -0.89648 -0.89616 -0.00031 108 -0.88674 -0.88647 -0.00027 110 -0.87678 -0.87664 -0.00014 112 -0.87173 -0.87173 0.00000 114 -0.86107 -0.86098 -0.00009 116 -0.83396 -0.83346 -0.00049 118 -0.80613 -0.80541 -0.00072 120 -0.79726 -0.79691 -0.00034 122 -0.81500 -0.81485 -0.00015 124 -0.84399 -0.84421 0.00022 126 -0.87329 -0.87314 -0.00015 128 -0.90207 -0.90186 -0.00021 130 -0.91652 -0.91628 -0.00024 132 -0.90474 -0.90427 -0.00047 134 -0.88745 -0.88760 0.00014 136 -0.88629 -0.88648 0.00019 138 -0.88846 -0.88871 0.00025 140 -0.88146 -0.88186 0.00040 142 -0.86998 -0.87029 0.00031 144 -0.86110 -0.86118 0.00009 146 -0.86165 -0.86173 0.00008 148 -0.86999 -0.86998 -0.00001 150 -0.87297 -0.87297 0.00000 152 -0.86392 -0.86436 0.00044 154 -0.84632 -0.84671 0.00039 156 -0.83132 -0.83110 -0.00022 158 -0.83377 -0.83373 -0.00003 160 -0.85332 -0.85322 -0.00010 162 -0.86883 -0.86882 -0.00001 164 -0.88556 -0.88546 -0.00010 166 -0.90849 -0.90922 0.00074 168 -0.91158 -0.91177 0.00018 170 -0.89296 -0.89298 0.00002 172 -0.89126 -0.89130 0.00004 174 -0.90311 -0.90274 -0.00037 176 -0.89202 -0.89204 0.00002 178 -0.85951 -0.85970 0.00018 180 -0.83127 -0.83117 -0.00010 182 -0.82643 -0.82656 0.00012 184 -0.84805 -0.84795 -0.00010 186 -0.86154 -0.86198 0.00045 188 -0.87781 -0.87752 -0.00029 190 -0.88247 -0.88258 0.00011 192 -0.87502 -0.87527 0.00025 194 -0.86152 -0.86204 0.00051 196 -0.86515 -0.86537 0.00022 198 -0.87249 -0.87245 -0.00004 200 -0.86557 -0.86564 0.00007 202 -0.86837 -0.86831 -0.00006 204 -0.88207 -0.88192 -0.00016 206 -0.88131 -0.88141 0.00011 208 -0.88499 -0.88526 0.00027 210 -0.91054 -0.90996 -0.00057 212 -0.91523 -0.91567 0.00044 214 -0.87704 -0.87669 -0.00035 216 -0.82289 -0.82218 -0.00071 218 -0.79336 -0.79351 0.00015 220 -0.80940 -0.80912 -0.00028 222 -0.84671 -0.84697 0.00025 224 -0.88080 -0.88074 -0.00005 226 -0.90903 -0.90825 -0.00078 228 -0.91804 -0.91796 -0.00008 230 -0.89926 -0.89879 -0.00046 232 -0.87716 -0.87692 -0.00024 234 -0.87163 -0.87169 0.00006 236 -0.85779 -0.85765 -0.00014 238 -0.83299 -0.83302 0.00003 240 -0.82907 -0.82874 -0.00034 242 -0.84330 -0.84260 -0.00069 244 -0.86066 -0.86116 0.00050 246 -0.89069 -0.89045 -0.00024 248 -0.91193 -0.91216 0.00022 250 -0.89234 -0.89278 0.00044 252 -0.84023 -0.83976 -0.00047 254 -0.79281 -0.79401 0.00120 256 -0.78869 -0.78873 0.00004 258 -0.82263 -0.82227 -0.00036 260 -0.87477 -0.87501 0.00024 262 -0.91443 -0.91427 -0.00016 264 -0.93950 -0.94039 0.00089 266 -0.93304 -0.93339 0.00035 268 -0.90130 -0.90055 -0.00075 270 -0.87265 -0.87295 0.00030 272 -0.85164 -0.85186 0.00022 274 -0.82118 -0.82062 -0.00057 276 -0.79384 -0.79495 0.00111 278 -0.79796 -0.79815 0.00019 280 -0.82426 -0.82399 -0.00027 282 -0.85679 -0.85697 0.00018 284 -0.88395 -0.88367 -0.00028 286 -0.88637 -0.88633 -0.00004 288 -0.86071 -0.86066 -0.00005 290 -0.82601 -0.82612 0.00011 292 -0.80916 -0.80880 -0.00036 294 -0.82189 -0.82131 -0.00058 296 -0.85481 -0.85512 0.00030 298 -0.89755 -0.89732 -0.00022 300 -0.92477 -0.92465 -0.00011 302 -0.93299 -0.93341 0.00042 304 -0.91601 -0.91590 -0.00011 306 -0.88514 -0.88531 0.00017 308 -0.85490 -0.85548 0.00058 310 -0.82560 -0.82514 -0.00047 312 -0.79705 -0.79660 -0.00044 314 -0.78489 -0.78535 0.00046 316 -0.79900 -0.79902 0.00002 318 -0.82729 -0.82742 0.00013 320 -0.85484 -0.85501 0.00017 322 -0.87061 -0.87054 -0.00007 324 -0.87023 -0.87026 0.00003 326 -0.85926 -0.85928 0.00002 328 -0.84823 -0.84792 -0.00031 330 -0.84587 -0.84586 -0.00001 332 -0.85709 -0.85779 0.00070 334 -0.88085 -0.88059 -0.00027 336 -0.89367 -0.89289 -0.00078 338 -0.90193 -0.90119 -0.00074 340 -0.89898 -0.89862 -0.00036 342 -0.88454 -0.88459 0.00004 344 -0.86365 -0.86395 0.00030 346 -0.84148 -0.84151 0.00003 348 -0.82169 -0.82124 -0.00046 350 -0.80946 -0.80896 -0.00050 352 -0.81015 -0.80981 -0.00034 354 -0.82312 -0.82291 -0.00022 356 -0.84162 -0.84155 -0.00007 358 -0.85833 -0.85830 -0.00003 360 -0.86888 -0.86883 -0.00005 362 -0.87257 -0.87254 -0.00003 364 -0.87146 -0.87145 -0.00001 366 -0.86894 -0.86903 0.00010 368 -0.86908 -0.86933 0.00025 370 -0.87533 -0.87535 0.00002 372 -0.87390 -0.87388 -0.00003 374 -0.87433 -0.87435 0.00002 376 -0.87286 -0.87303 0.00017 378 -0.86878 -0.86914 0.00036 380 -0.86237 -0.86287 0.00050 382 -0.85479 -0.85533 0.00054 384 -0.84770 -0.84816 0.00046 386 -0.84277 -0.84310 0.00033 388 -0.84129 -0.84149 0.00021 390 -0.84357 -0.84369 0.00013 392 -0.84881 -0.84889 0.00008 394 -0.85542 -0.85549 0.00007 396 -0.86174 -0.86181 0.00007 398 -0.86659 -0.86666 0.00007 400 -0.86957 -0.86965 0.00008 402 -0.87099 -0.87106 0.00008 404 -0.87162 -0.87168 0.00006 406 -0.87230 -0.87233 0.00003 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.36064E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.000 and MAX DIFF: 0.36064E-03 0.11970E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.84018E+00 0.00000E+00 -0.84018E+00 0.00000E+00 0 0 1 -0.42538E-19 0.74757E-18 -0.42538E-19 0.74757E-18 0 0 2 0.70768E-02 -0.97849E-17 0.70768E-02 -0.97849E-17 0 0 3 0.32026E-17 0.15970E-17 0.32026E-17 0.15970E-17 0 0 4 -0.53979E-02 -0.66248E-17 -0.53979E-02 -0.66248E-17 0 0 5 0.13926E-17 0.31107E-17 0.13926E-17 0.31107E-17 0 0 6 0.42994E-03 0.21226E-16 0.42994E-03 0.21226E-16 0 0 7 0.47028E-17 -0.51118E-17 0.47028E-17 -0.51118E-17 0 0 8 0.28616E-03 0.99467E-18 0.28616E-03 0.99467E-18 0 0 9 0.51690E-17 -0.71369E-18 0.51690E-17 -0.71369E-18 0 0 10 0.10689E-03 -0.95870E-17 0.10689E-03 -0.95870E-17 0 0 11 0.49657E-18 -0.60286E-17 0.49657E-18 -0.60286E-17 0 0 12 0.12746E-03 -0.42833E-19 0.12746E-03 -0.42833E-19 0 0 13 -0.68358E-18 0.34417E-18 -0.68358E-18 0.34417E-18 0 0 14 -0.61047E-04 0.41119E-17 -0.61047E-04 0.41119E-17 0 0 15 -0.61869E-17 -0.70180E-17 -0.61869E-17 -0.70180E-17 0 0 16 -0.33299E-05 0.14956E-18 -0.33299E-05 0.14956E-18 0 0 17 0.72530E-17 0.48040E-18 0.72530E-17 0.48040E-18 0 0 18 -0.27604E-04 0.00000E+00 -0.27604E-04 0.00000E+00 0 0 19 -0.41204E-17 0.42136E-17 -0.41204E-17 0.42136E-17 0 0 20 -0.31296E-05 -0.79193E-17 -0.31296E-05 -0.79193E-17 0 0 21 0.19664E-17 -0.45813E-17 0.19664E-17 -0.45813E-17 0 0 22 0.31031E-04 0.11270E-16 0.31031E-04 0.11270E-16 0 0 23 -0.98323E-18 -0.42353E-17 -0.98323E-18 -0.42353E-17 0 0 24 -0.80212E-05 -0.84571E-17 -0.80212E-05 -0.84571E-17 0 0 25 0.43028E-17 -0.68749E-17 0.43028E-17 -0.68749E-17 0 0 26 -0.16560E-04 -0.94470E-17 -0.16560E-04 -0.94470E-17 0 0 27 -0.51690E-17 0.41597E-17 -0.51690E-17 0.41597E-17 0 0 28 0.12694E-04 -0.16677E-17 0.12694E-04 -0.16677E-17 0 0 29 -0.95022E-17 -0.59581E-17 -0.95022E-17 -0.59581E-17 0 0 30 0.89023E-05 0.12850E-16 0.89023E-05 0.12850E-16 0 0 31 0.27425E-18 -0.14688E-17 0.27425E-18 -0.14688E-17 0 0 32 -0.15486E-04 -0.19037E-18 -0.15486E-04 -0.19037E-18 0 0 33 0.10179E-17 0.40337E-17 0.10179E-17 0.40337E-17 0 0 34 -0.30828E-05 -0.16091E-16 -0.30828E-05 -0.16091E-16 0 0 35 -0.30900E-17 0.44808E-17 -0.30900E-17 0.44808E-17 0 0 36 0.16634E-04 0.00000E+00 0.16634E-04 0.00000E+00 0 0 37 -0.30900E-17 -0.44808E-17 -0.30900E-17 -0.44808E-17 0 0 38 -0.30828E-05 0.15877E-16 -0.30828E-05 0.15877E-16 0 0 39 0.10179E-17 -0.40337E-17 0.10179E-17 -0.40337E-17 0 0 40 -0.15486E-04 -0.76147E-19 -0.15486E-04 -0.76147E-19 0 0 41 0.27425E-18 0.14688E-17 0.27425E-18 0.14688E-17 0 0 42 0.89023E-05 -0.12840E-16 0.89023E-05 -0.12840E-16 0 0 43 -0.95022E-17 0.59581E-17 -0.95022E-17 0.59581E-17 0 0 44 0.12694E-04 0.15467E-17 0.12694E-04 0.15467E-17 0 0 45 -0.51690E-17 -0.41597E-17 -0.51690E-17 -0.41597E-17 0 0 46 -0.16560E-04 0.95068E-17 -0.16560E-04 0.95068E-17 0 0 47 0.43028E-17 0.68749E-17 0.43028E-17 0.68749E-17 0 0 48 -0.80212E-05 0.84856E-17 -0.80212E-05 0.84856E-17 0 0 49 -0.98323E-18 0.42353E-17 -0.98323E-18 0.42353E-17 0 0 50 0.31031E-04 -0.11422E-16 0.31031E-04 -0.11422E-16 0 0 51 0.19664E-17 0.45813E-17 0.19664E-17 0.45813E-17 0 0 52 -0.31296E-05 0.92872E-17 -0.31296E-05 0.92872E-17 0 0 53 -0.41204E-17 -0.42136E-17 -0.41204E-17 -0.42136E-17 0 0 54 -0.27604E-04 0.00000E+00 -0.27604E-04 0.00000E+00 0 0 55 0.72530E-17 -0.48040E-18 0.72530E-17 -0.48040E-18 0 0 56 -0.33299E-05 0.00000E+00 -0.33299E-05 0.00000E+00 0 0 57 -0.61869E-17 0.70180E-17 -0.61869E-17 0.70180E-17 0 0 58 -0.61047E-04 -0.48734E-17 -0.61047E-04 -0.48734E-17 0 0 59 -0.68358E-18 -0.34417E-18 -0.68358E-18 -0.34417E-18 0 0 60 0.12746E-03 0.71388E-19 0.12746E-03 0.71388E-19 0 0 61 0.49657E-18 0.60286E-17 0.49657E-18 0.60286E-17 0 0 62 0.10689E-03 0.78193E-17 0.10689E-03 0.78193E-17 0 0 63 0.51690E-17 0.71369E-18 0.51690E-17 0.71369E-18 0 0 64 0.28616E-03 0.84511E-18 0.28616E-03 0.84511E-18 0 0 65 0.47028E-17 0.51118E-17 0.47028E-17 0.51118E-17 0 0 66 0.42994E-03 -0.21293E-16 0.42994E-03 -0.21293E-16 0 0 67 0.13926E-17 -0.31107E-17 0.13926E-17 -0.31107E-17 0 0 68 -0.53979E-02 0.84142E-17 -0.53979E-02 0.84142E-17 0 0 69 0.32026E-17 -0.15970E-17 0.32026E-17 -0.15970E-17 0 0 70 0.70768E-02 0.78616E-17 0.70768E-02 0.78616E-17 0 0 71 -0.42538E-19 -0.74757E-18 -0.42538E-19 -0.74757E-18 v-mean, v0,u0 (1.891744275112636E-002,-7.520871115019735E-018) (6.765078350955330E-003,-7.520871115019735E-018) (284.627769392344,0.000000000000000E+000) (-1.215236440017103E-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 : -527.712600 1874.869411 SPHERE CHARGE L= 1 : 0.000817 0.000687 SPHERE CHARGE L= 2 : 0.000272 0.000118 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001146 0.001012 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000039 -0.003579 SPHERE CHARGE L= 4 : 0.000034 0.000012 SPHERE CHARGE L= 4 : 0.000131 -0.002272 SPHERE CHARGE L= 5 : 0.000417 0.000533 SPHERE CHARGE L= 5 : 0.000000 -0.000002 SPHERE CHARGE L= 5 : 0.000047 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= -527.708831 SPHERE= 2 Fe1 L= 0 : -527.712600 1874.869411 SPHERE CHARGE L= 1 : 0.000817 0.000687 SPHERE CHARGE L= 2 : 0.000272 0.000118 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001146 0.001012 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000039 -0.003579 SPHERE CHARGE L= 4 : 0.000034 0.000012 SPHERE CHARGE L= 4 : 0.000131 -0.002272 SPHERE CHARGE L= 5 : 0.000417 0.000533 SPHERE CHARGE L= 5 : 0.000000 -0.000002 SPHERE CHARGE L= 5 : 0.000047 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= -527.708831 SPHERE= 3 Fe1 L= 0 : -527.712600 1874.869411 SPHERE CHARGE L= 1 : 0.000817 0.000687 SPHERE CHARGE L= 2 : 0.000272 0.000118 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001146 0.001012 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000039 -0.003579 SPHERE CHARGE L= 4 : 0.000034 0.000012 SPHERE CHARGE L= 4 : 0.000131 -0.002272 SPHERE CHARGE L= 5 : 0.000417 0.000533 SPHERE CHARGE L= 5 : 0.000000 -0.000002 SPHERE CHARGE L= 5 : 0.000047 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= -527.708831 SPHERE= 4 Fe1 L= 0 : -527.712600 1874.869411 SPHERE CHARGE L= 1 : 0.000817 0.000687 SPHERE CHARGE L= 2 : 0.000272 0.000118 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001146 0.001012 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000039 -0.003579 SPHERE CHARGE L= 4 : 0.000034 0.000012 SPHERE CHARGE L= 4 : 0.000131 -0.002272 SPHERE CHARGE L= 5 : 0.000417 0.000533 SPHERE CHARGE L= 5 : 0.000000 -0.000002 SPHERE CHARGE L= 5 : 0.000047 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= -527.708831 SPHERE= 5 Si2 L= 0 : -125.108433 391.687581 SPHERE CHARGE L= 1 : -0.000044 -0.000193 SPHERE CHARGE L= 2 : 0.000416 -0.000958 SPHERE CHARGE L= 3 : 0.000106 -0.000018 SPHERE CHARGE L= 3 : 0.000131 -0.000589 SPHERE CHARGE L= 3 : 0.000037 -0.000111 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 : 0.000032 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= -125.107726 SPHERE= 6 Si2 L= 0 : -125.108433 391.687581 SPHERE CHARGE L= 1 : -0.000044 -0.000193 SPHERE CHARGE L= 2 : 0.000416 -0.000958 SPHERE CHARGE L= 3 : 0.000106 -0.000018 SPHERE CHARGE L= 3 : 0.000131 -0.000589 SPHERE CHARGE L= 3 : 0.000037 -0.000111 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 : 0.000032 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= -125.107726 SPHERE= 7 Si2 L= 0 : -125.108433 391.687581 SPHERE CHARGE L= 1 : -0.000044 -0.000193 SPHERE CHARGE L= 2 : 0.000416 -0.000958 SPHERE CHARGE L= 3 : 0.000106 -0.000018 SPHERE CHARGE L= 3 : 0.000131 -0.000589 SPHERE CHARGE L= 3 : 0.000037 -0.000111 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 : 0.000032 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= -125.107726 SPHERE= 8 Si2 L= 0 : -125.108433 391.687581 SPHERE CHARGE L= 1 : -0.000044 -0.000193 SPHERE CHARGE L= 2 : 0.000416 -0.000958 SPHERE CHARGE L= 3 : 0.000106 -0.000018 SPHERE CHARGE L= 3 : 0.000131 -0.000589 SPHERE CHARGE L= 3 : 0.000037 -0.000111 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 : 0.000032 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= -125.107726 PLANE WAVE CONTRIBUTION TOTAL= -0.962765 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -39.925285 SPHERE 2 Si2 = -35.671716 -------------------------------------------------------------------------------- TOTAL VALUE = -2687.825996 (H) :DEN : DENSITY INTEGRALS = -5375.651992 :DEN : DENSITY INTEGRALS = -5375.651992 (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 -0.84018 0.00000 -0.84018 v5,v5c,v5x -0.84018 0.00000 -0.84018 :VZERY:v0,v0c,v0x -0.84018 0.00000 -0.84018 v5,v5c,v5x -0.84018 0.00000 -0.84018 :VZERX:v0,v0c,v0x 0.14051 0.96530 -0.82479 v5,v5c,v5x 0.14051 0.96530 -0.82479 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 3.0 100. PERCENT TIME MULTIPOLMOMENTS: 0.0 1. PERCENT TIME COULOMB POT INT: 0.0 1. PERCENT TIME COULOMB POT RMT: 0.0 1. PERCENT TIME COULOMB POT SPH: 0.1 2. PERCENT TIME XCPOT SPHERES : 1.4 47. PERCENT TIME XCPOT INTERST : 1.2 39. PERCENT TIME TOTAL ENERGY : 0.1 4. PERCENT TIME REAN0, REAN3 : 0.11 0.00 TIME REANALYSE : 0.1 5. PERCENT