-------------------------------------------------- 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 = 0.285049498 0.000000000 L= 1 M= 0 SPHERE MM = 0.063101535 0.000000000 L= 2 M= 0 SPHERE MM = -0.054152097 0.000000000 L= 3 M= 0 SPHERE MM = 0.020858471 0.000000000 L= 3 M= 3 SPHERE MM = 0.185748784 0.144197167 L= 4 M= 0 SPHERE MM = -0.327918337 0.000000000 L= 4 M= 3 SPHERE MM = -0.055207569 -0.235540825 L= 5 M= 0 SPHERE MM = 0.555140378 0.000000000 L= 5 M= 3 SPHERE MM = -0.009753637 -0.145285691 L= 6 M= 0 SPHERE MM = -0.175780244 0.000000000 L= 6 M= 3 SPHERE MM = 0.253548713 0.029508753 L= 6 M= 6 SPHERE MM = -0.044722285 -0.145287307 L= 3 M=-3 SPHERE MM = -0.185748784 0.144197167 L= 4 M=-3 SPHERE MM = 0.055207569 -0.235540825 L= 5 M=-3 SPHERE MM = 0.009753637 -0.145285691 L= 6 M=-3 SPHERE MM = -0.253548713 0.029508753 L= 6 M=-6 SPHERE MM = -0.044722285 0.145287307 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.364 0.864 0.636 L= 0 M= 0 SPHERE MM = 0.610195352 0.000000000 L= 1 M= 0 SPHERE MM = 0.014946220 0.000000000 L= 2 M= 0 SPHERE MM = -0.101799582 0.000000000 L= 3 M= 0 SPHERE MM = -0.063600775 0.000000000 L= 3 M= 3 SPHERE MM = -0.084049899 -0.039006984 L= 4 M= 0 SPHERE MM = 0.031367361 0.000000000 L= 4 M= 3 SPHERE MM = 0.011279291 -0.011172483 L= 5 M= 0 SPHERE MM = -0.068092967 0.000000000 L= 5 M= 3 SPHERE MM = -0.020658453 0.021661682 L= 6 M= 0 SPHERE MM = -0.037522434 0.000000000 L= 6 M= 3 SPHERE MM = 0.047238056 -0.004359507 L= 6 M= 6 SPHERE MM = -0.006324689 -0.003444219 L= 3 M=-3 SPHERE MM = 0.084049899 -0.039006984 L= 4 M=-3 SPHERE MM = -0.011279291 -0.011172483 L= 5 M=-3 SPHERE MM = 0.020658453 0.021661682 L= 6 M=-3 SPHERE MM = -0.047238056 -0.004359507 L= 6 M=-6 SPHERE MM = -0.006324689 0.003444219 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.764227718 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.063842178 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.067837682 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.020198553 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.179922785 -0.141327849 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.208074152 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.061663623 0.168984035 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.532156631 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.006634761 0.139075605 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.171057458 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.245649090 -0.028114928 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.041887265 0.141289705 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.179922785 -0.141327849 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.061663623 0.168984035 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.006634761 0.139075605 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.245649090 -0.028114928 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.041887265 -0.141289705 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.585246430 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.016181416 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.104002093 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.062735887 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.084369096 0.038850142 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.031896677 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.010770928 0.011292875 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.066459831 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.019940139 -0.021520665 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.037430805 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.047158004 0.004251441 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.006362058 0.003455083 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.084369096 0.038850142 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.010770928 0.011292875 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.019940139 -0.021520665 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.047158004 0.004251441 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.006362058 -0.003455083 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.049277216 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.000740643 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.013685585 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.000659917 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.005825999 0.002869318 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.119844186 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.006456054 -0.066556790 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.022983747 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.003118876 -0.006210086 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.004722786 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.007899623 0.001393826 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.002835020 -0.003997602 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.005825999 0.002869318 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.006456054 -0.066556790 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.003118876 -0.006210086 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.007899623 0.001393826 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.002835020 0.003997602 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.195441782 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.001235197 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.002202511 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.000864889 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.000319197 -0.000156842 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000529316 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.000508363 0.000120392 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.001633136 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.000718314 0.000141017 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000091629 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.000080051 -0.000108066 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = 0.000037369 0.000010864 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.000319197 -0.000156842 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.000508363 0.000120392 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.000718314 0.000141017 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.000080051 -0.000108066 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = 0.000037369 -0.000010864 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 = 0.64199E+00 :EFG001: EFG = 2.83918 *10**21 V / m**2 V20 TOT/SRF= 2.45880 0.10900 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 -1.41959 0.00000 0.00000 -1.41959 0.00000 0.00000 0.00000 -1.41959 0.00000 0.00000 -1.41959 0.00000 0.00000 0.00000 2.83918 0.00000 0.00000 2.83918 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 = 0.38492E+00 :EFG002: EFG = -3.07184 *10**21 V / m**2 V20 TOT/SRF= -2.66029 0.05507 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 1.53592 0.00000 0.00000 1.53592 0.00000 0.00000 0.00000 1.53592 0.00000 0.00000 1.53592 0.00000 0.00000 0.00000 -3.07184 0.00000 0.00000 -3.07184 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 -0.86572 -0.86378 -0.00194 4 -0.87974 -0.87833 -0.00141 6 -0.89194 -0.89160 -0.00034 8 -0.89992 -0.90063 0.00071 10 -0.90214 -0.90329 0.00115 12 -0.89827 -0.89904 0.00078 14 -0.88939 -0.88937 -0.00002 16 -0.87796 -0.87734 -0.00062 18 -0.86714 -0.86641 -0.00073 20 -0.85926 -0.85873 -0.00052 22 -0.85436 -0.85418 -0.00018 24 -0.85069 -0.85088 0.00019 26 -0.84648 -0.84704 0.00055 28 -0.84161 -0.84243 0.00082 30 -0.83756 -0.83838 0.00081 32 -0.83633 -0.83672 0.00039 34 -0.83936 -0.83893 -0.00044 36 -0.84713 -0.84577 -0.00136 38 -0.81928 -0.81695 -0.00234 40 -0.84749 -0.84499 -0.00250 42 -0.87779 -0.87652 -0.00128 44 -0.90212 -0.90330 0.00117 46 -0.91444 -0.91815 0.00370 48 -0.91256 -0.91687 0.00432 50 -0.89771 -0.90029 0.00258 52 -0.87446 -0.87509 0.00062 54 -0.85294 -0.85322 0.00028 56 -0.84647 -0.84664 0.00017 58 -0.85812 -0.85742 -0.00070 60 -0.87401 -0.87261 -0.00139 62 -0.87556 -0.87428 -0.00128 64 -0.85809 -0.85743 -0.00066 66 -0.83219 -0.83313 0.00095 68 -0.81107 -0.81308 0.00201 70 -0.79903 -0.80048 0.00145 72 -0.79706 -0.79701 -0.00006 74 -0.80849 -0.80675 -0.00174 76 -0.78350 -0.78455 0.00105 78 -0.81751 -0.81860 0.00109 80 -0.85157 -0.85042 -0.00115 82 -0.87296 -0.87090 -0.00206 84 -0.87539 -0.87287 -0.00252 86 -0.86307 -0.85988 -0.00319 88 -0.84313 -0.84071 -0.00242 90 -0.82430 -0.82419 -0.00011 92 -0.82273 -0.82409 0.00136 94 -0.85475 -0.85360 -0.00114 96 -0.90496 -0.90327 -0.00168 98 -0.93061 -0.93261 0.00200 100 -0.91113 -0.91030 -0.00083 102 -0.86090 -0.85924 -0.00166 104 -0.82034 -0.82171 0.00137 106 -0.79765 -0.79837 0.00072 108 -0.77290 -0.77247 -0.00043 110 -0.75684 -0.75729 0.00045 112 -0.75040 -0.74934 -0.00106 114 -0.77638 -0.77857 0.00219 116 -0.80350 -0.80546 0.00197 118 -0.82806 -0.82745 -0.00061 120 -0.82389 -0.82500 0.00111 122 -0.79680 -0.79836 0.00157 124 -0.77825 -0.77744 -0.00080 126 -0.77942 -0.77765 -0.00177 128 -0.79322 -0.79425 0.00103 130 -0.82514 -0.82629 0.00115 132 -0.88226 -0.88043 -0.00184 134 -0.93480 -0.93772 0.00292 136 -0.93851 -0.94224 0.00373 138 -0.88849 -0.88634 -0.00215 140 -0.84335 -0.84367 0.00032 142 -0.83706 -0.83747 0.00040 144 -0.81028 -0.80749 -0.00279 146 -0.75285 -0.75395 0.00110 148 -0.73837 -0.73919 0.00083 150 -0.78635 -0.78207 -0.00428 152 -0.79618 -0.79723 0.00105 154 -0.82192 -0.82022 -0.00170 156 -0.83554 -0.83521 -0.00033 158 -0.80044 -0.80154 0.00111 160 -0.74826 -0.75183 0.00358 162 -0.73851 -0.74067 0.00215 164 -0.77196 -0.77198 0.00002 166 -0.81264 -0.81377 0.00113 168 -0.84301 -0.84392 0.00091 170 -0.87769 -0.87612 -0.00157 172 -0.90398 -0.90227 -0.00171 174 -0.88345 -0.88188 -0.00157 176 -0.85355 -0.85343 -0.00011 178 -0.87689 -0.87689 0.00000 180 -0.88098 -0.88144 0.00046 182 -0.81285 -0.80943 -0.00343 184 -0.74970 -0.75465 0.00495 186 -0.81778 -0.81512 -0.00266 188 -0.81705 -0.81873 0.00168 190 -0.81545 -0.81553 0.00008 192 -0.84462 -0.84399 -0.00063 194 -0.84337 -0.84493 0.00156 196 -0.79738 -0.79241 -0.00496 198 -0.75358 -0.75092 -0.00266 200 -0.76774 -0.76841 0.00068 202 -0.82936 -0.82681 -0.00255 204 -0.86658 -0.86524 -0.00134 206 -0.85844 -0.85795 -0.00049 208 -0.84530 -0.84535 0.00005 210 -0.84022 -0.84006 -0.00016 212 -0.83483 -0.83617 0.00134 214 -0.87517 -0.87408 -0.00109 216 -0.91618 -0.92065 0.00447 218 -0.88142 -0.87943 -0.00198 220 -0.80118 -0.80407 0.00289 222 -0.80288 -0.80141 -0.00147 224 -0.84459 -0.84710 0.00251 226 -0.81351 -0.81507 0.00156 228 -0.81333 -0.81135 -0.00198 230 -0.83543 -0.83604 0.00062 232 -0.82371 -0.82519 0.00148 234 -0.78880 -0.78699 -0.00181 236 -0.77747 -0.78026 0.00279 238 -0.83111 -0.83042 -0.00069 240 -0.89634 -0.89666 0.00032 242 -0.90541 -0.90762 0.00222 244 -0.86049 -0.86080 0.00031 246 -0.81450 -0.81571 0.00121 248 -0.79976 -0.80159 0.00183 250 -0.83016 -0.82915 -0.00101 252 -0.88532 -0.88433 -0.00099 254 -0.89195 -0.89152 -0.00043 256 -0.84239 -0.84140 -0.00099 258 -0.82678 -0.82714 0.00037 260 -0.84503 -0.84449 -0.00054 262 -0.82331 -0.82110 -0.00221 264 -0.79033 -0.79059 0.00026 266 -0.79703 -0.79715 0.00012 268 -0.81218 -0.81420 0.00201 270 -0.80688 -0.80822 0.00134 272 -0.79600 -0.79745 0.00145 274 -0.81665 -0.81809 0.00144 276 -0.87450 -0.87296 -0.00154 278 -0.90981 -0.91251 0.00270 280 -0.88902 -0.89011 0.00109 282 -0.82987 -0.82770 -0.00216 284 -0.78125 -0.78026 -0.00099 286 -0.77643 -0.77638 -0.00005 288 -0.81178 -0.80985 -0.00193 290 -0.83890 -0.83815 -0.00075 292 -0.83028 -0.83036 0.00007 294 -0.82387 -0.82267 -0.00120 296 -0.84128 -0.84028 -0.00100 298 -0.81748 -0.81664 -0.00084 300 -0.80160 -0.80195 0.00035 302 -0.79951 -0.79883 -0.00069 304 -0.81536 -0.81325 -0.00211 306 -0.82651 -0.82474 -0.00177 308 -0.82459 -0.82280 -0.00179 310 -0.82192 -0.82069 -0.00122 312 -0.83455 -0.83388 -0.00067 314 -0.85574 -0.85362 -0.00212 316 -0.85449 -0.85090 -0.00359 318 -0.81852 -0.81459 -0.00393 320 -0.76964 -0.76892 -0.00072 322 -0.74388 -0.74536 0.00148 324 -0.75250 -0.75336 0.00086 326 -0.77437 -0.77630 0.00192 328 -0.78815 -0.79158 0.00343 330 -0.79761 -0.79926 0.00165 332 -0.81251 -0.81176 -0.00075 334 -0.81172 -0.81404 0.00232 336 -0.81787 -0.82046 0.00259 338 -0.82590 -0.82726 0.00136 340 -0.83743 -0.83761 0.00018 342 -0.84668 -0.84705 0.00037 344 -0.84799 -0.84838 0.00040 346 -0.84100 -0.84066 -0.00034 348 -0.82940 -0.82938 -0.00003 350 -0.81658 -0.81845 0.00186 352 -0.80160 -0.80492 0.00332 354 -0.78010 -0.78447 0.00437 356 -0.75518 -0.76050 0.00532 358 -0.73970 -0.74350 0.00380 360 -0.74147 -0.74130 -0.00017 362 -0.75475 -0.75225 -0.00250 364 -0.77023 -0.76832 -0.00191 366 -0.78408 -0.78358 -0.00050 368 -0.79680 -0.79745 0.00064 370 -0.80767 -0.80946 0.00179 372 -0.82568 -0.82631 0.00063 374 -0.83297 -0.83448 0.00150 376 -0.83906 -0.84101 0.00195 378 -0.84289 -0.84490 0.00201 380 -0.84333 -0.84494 0.00161 382 -0.83970 -0.84048 0.00078 384 -0.83206 -0.83194 -0.00012 386 -0.82122 -0.82061 -0.00061 388 -0.80855 -0.80796 -0.00059 390 -0.79593 -0.79543 -0.00050 392 -0.78552 -0.78456 -0.00097 394 -0.77932 -0.77707 -0.00226 396 -0.77832 -0.77432 -0.00400 398 -0.78195 -0.77660 -0.00535 400 -0.78861 -0.78297 -0.00563 402 -0.79670 -0.79190 -0.00480 404 -0.80521 -0.80195 -0.00326 406 -0.81364 -0.81212 -0.00152 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.18859E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.260 and MAX DIFF: 0.18859E-02 0.56426E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.87234 -0.87206 -0.00028 4 -0.86193 -0.86136 -0.00057 6 -0.85390 -0.85313 -0.00076 8 -0.84961 -0.84875 -0.00086 10 -0.84967 -0.84882 -0.00084 12 -0.85357 -0.85289 -0.00068 14 -0.86009 -0.85968 -0.00041 16 -0.86792 -0.86776 -0.00016 18 -0.87609 -0.87608 -0.00002 20 -0.88415 -0.88416 0.00001 22 -0.89190 -0.89190 0.00000 24 -0.89906 -0.89910 0.00004 26 -0.90494 -0.90511 0.00017 28 -0.90852 -0.90891 0.00038 30 -0.90883 -0.90941 0.00058 32 -0.90541 -0.90605 0.00065 34 -0.89848 -0.89901 0.00053 36 -0.88892 -0.88916 0.00025 38 -0.86660 -0.86654 -0.00005 40 -0.84539 -0.84523 -0.00016 42 -0.82383 -0.82397 0.00013 44 -0.80810 -0.80855 0.00045 46 -0.80511 -0.80511 0.00000 48 -0.81540 -0.81484 -0.00056 50 -0.83312 -0.83283 -0.00029 52 -0.85196 -0.85228 0.00031 54 -0.86780 -0.86836 0.00056 56 -0.87876 -0.87924 0.00049 58 -0.88608 -0.88639 0.00030 60 -0.89349 -0.89349 0.00000 62 -0.90304 -0.90273 -0.00031 64 -0.91272 -0.91236 -0.00036 66 -0.91852 -0.91844 -0.00007 68 -0.91731 -0.91764 0.00033 70 -0.90852 -0.90899 0.00047 72 -0.89407 -0.89438 0.00031 74 -0.87636 -0.87642 0.00006 76 -0.85692 -0.85696 0.00004 78 -0.83201 -0.83186 -0.00014 80 -0.80218 -0.80262 0.00044 82 -0.78405 -0.78510 0.00105 84 -0.79053 -0.79081 0.00028 86 -0.81570 -0.81559 -0.00011 88 -0.84599 -0.84617 0.00019 90 -0.87355 -0.87364 0.00009 92 -0.89205 -0.89181 -0.00023 94 -0.89546 -0.89521 -0.00025 96 -0.88934 -0.88951 0.00017 98 -0.88780 -0.88796 0.00016 100 -0.89376 -0.89364 -0.00011 102 -0.90022 -0.89978 -0.00044 104 -0.90172 -0.90125 -0.00048 106 -0.89654 -0.89623 -0.00031 108 -0.88681 -0.88654 -0.00028 110 -0.87685 -0.87671 -0.00014 112 -0.87177 -0.87177 0.00000 114 -0.86110 -0.86101 -0.00009 116 -0.83398 -0.83349 -0.00049 118 -0.80613 -0.80540 -0.00072 120 -0.79723 -0.79689 -0.00034 122 -0.81499 -0.81484 -0.00015 124 -0.84400 -0.84423 0.00022 126 -0.87334 -0.87319 -0.00015 128 -0.90215 -0.90194 -0.00021 130 -0.91660 -0.91636 -0.00024 132 -0.90479 -0.90431 -0.00048 134 -0.88746 -0.88761 0.00015 136 -0.88630 -0.88649 0.00019 138 -0.88848 -0.88873 0.00025 140 -0.88149 -0.88189 0.00040 142 -0.87001 -0.87032 0.00031 144 -0.86113 -0.86122 0.00009 146 -0.86168 -0.86176 0.00008 148 -0.87002 -0.87001 -0.00001 150 -0.87299 -0.87299 0.00000 152 -0.86394 -0.86438 0.00044 154 -0.84632 -0.84671 0.00039 156 -0.83130 -0.83108 -0.00022 158 -0.83375 -0.83371 -0.00003 160 -0.85333 -0.85323 -0.00010 162 -0.86887 -0.86886 -0.00001 164 -0.88565 -0.88554 -0.00011 166 -0.90860 -0.90934 0.00074 168 -0.91168 -0.91186 0.00019 170 -0.89300 -0.89302 0.00002 172 -0.89128 -0.89132 0.00005 174 -0.90316 -0.90279 -0.00037 176 -0.89208 -0.89210 0.00002 178 -0.85955 -0.85974 0.00018 180 -0.83128 -0.83118 -0.00010 182 -0.82644 -0.82656 0.00012 184 -0.84805 -0.84795 -0.00010 186 -0.86153 -0.86198 0.00045 188 -0.87782 -0.87753 -0.00029 190 -0.88248 -0.88259 0.00011 192 -0.87503 -0.87527 0.00025 194 -0.86151 -0.86203 0.00051 196 -0.86515 -0.86537 0.00022 198 -0.87252 -0.87248 -0.00004 200 -0.86563 -0.86570 0.00007 202 -0.86847 -0.86841 -0.00006 204 -0.88218 -0.88202 -0.00015 206 -0.88137 -0.88147 0.00011 208 -0.88501 -0.88529 0.00027 210 -0.91060 -0.91002 -0.00058 212 -0.91533 -0.91578 0.00045 214 -0.87713 -0.87678 -0.00035 216 -0.82294 -0.82222 -0.00071 218 -0.79335 -0.79351 0.00015 220 -0.80938 -0.80910 -0.00028 222 -0.84670 -0.84695 0.00025 224 -0.88080 -0.88075 -0.00005 226 -0.90905 -0.90828 -0.00078 228 -0.91807 -0.91800 -0.00008 230 -0.89928 -0.89881 -0.00046 232 -0.87717 -0.87693 -0.00024 234 -0.87165 -0.87171 0.00006 236 -0.85783 -0.85769 -0.00014 238 -0.83306 -0.83309 0.00003 240 -0.82915 -0.82881 -0.00034 242 -0.84335 -0.84266 -0.00069 244 -0.86069 -0.86119 0.00050 246 -0.89074 -0.89049 -0.00024 248 -0.91203 -0.91225 0.00023 250 -0.89245 -0.89289 0.00044 252 -0.84032 -0.83985 -0.00047 254 -0.79284 -0.79404 0.00120 256 -0.78868 -0.78872 0.00004 258 -0.82261 -0.82224 -0.00036 260 -0.87477 -0.87502 0.00024 262 -0.91446 -0.91430 -0.00016 264 -0.93955 -0.94044 0.00089 266 -0.93309 -0.93344 0.00035 268 -0.90133 -0.90057 -0.00075 270 -0.87266 -0.87296 0.00030 272 -0.85166 -0.85188 0.00022 274 -0.82121 -0.82065 -0.00057 276 -0.79387 -0.79498 0.00111 278 -0.79798 -0.79817 0.00019 280 -0.82428 -0.82401 -0.00027 282 -0.85682 -0.85699 0.00018 284 -0.88401 -0.88373 -0.00028 286 -0.88646 -0.88642 -0.00004 288 -0.86079 -0.86074 -0.00005 290 -0.82606 -0.82618 0.00011 292 -0.80918 -0.80883 -0.00036 294 -0.82189 -0.82131 -0.00058 296 -0.85481 -0.85511 0.00030 298 -0.89757 -0.89734 -0.00022 300 -0.92481 -0.92469 -0.00011 302 -0.93304 -0.93346 0.00042 304 -0.91604 -0.91593 -0.00011 306 -0.88515 -0.88532 0.00017 308 -0.85490 -0.85548 0.00058 310 -0.82560 -0.82514 -0.00047 312 -0.79704 -0.79660 -0.00044 314 -0.78488 -0.78534 0.00046 316 -0.79899 -0.79901 0.00002 318 -0.82730 -0.82743 0.00013 320 -0.85486 -0.85504 0.00017 322 -0.87065 -0.87059 -0.00007 324 -0.87029 -0.87032 0.00003 326 -0.85932 -0.85934 0.00002 328 -0.84827 -0.84796 -0.00031 330 -0.84589 -0.84588 -0.00001 332 -0.85710 -0.85780 0.00070 334 -0.88087 -0.88060 -0.00027 336 -0.89369 -0.89291 -0.00078 338 -0.90195 -0.90121 -0.00074 340 -0.89900 -0.89864 -0.00036 342 -0.88455 -0.88460 0.00004 344 -0.86365 -0.86394 0.00030 346 -0.84146 -0.84149 0.00003 348 -0.82167 -0.82121 -0.00046 350 -0.80943 -0.80893 -0.00050 352 -0.81012 -0.80978 -0.00034 354 -0.82311 -0.82289 -0.00022 356 -0.84162 -0.84155 -0.00007 358 -0.85835 -0.85832 -0.00003 360 -0.86891 -0.86885 -0.00005 362 -0.87260 -0.87257 -0.00003 364 -0.87149 -0.87148 -0.00001 366 -0.86896 -0.86906 0.00010 368 -0.86910 -0.86935 0.00025 370 -0.87534 -0.87537 0.00002 372 -0.87391 -0.87388 -0.00003 374 -0.87433 -0.87435 0.00002 376 -0.87286 -0.87303 0.00017 378 -0.86878 -0.86913 0.00036 380 -0.86236 -0.86286 0.00050 382 -0.85478 -0.85532 0.00054 384 -0.84768 -0.84814 0.00046 386 -0.84275 -0.84308 0.00033 388 -0.84127 -0.84147 0.00021 390 -0.84355 -0.84368 0.00013 392 -0.84880 -0.84888 0.00008 394 -0.85542 -0.85549 0.00007 396 -0.86174 -0.86181 0.00007 398 -0.86660 -0.86667 0.00007 400 -0.86958 -0.86965 0.00007 402 -0.87099 -0.87107 0.00007 404 -0.87163 -0.87169 0.00006 406 -0.87231 -0.87233 0.00003 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.36114E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.000 and MAX DIFF: 0.36114E-03 0.11977E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.84021E+00 0.00000E+00 -0.84021E+00 0.00000E+00 0 0 1 0.28196E-17 0.28411E-17 0.28196E-17 0.28411E-17 0 0 2 0.70730E-02 -0.16480E-16 0.70730E-02 -0.16480E-16 0 0 3 0.97492E-18 -0.10357E-17 0.97492E-18 -0.10357E-17 0 0 4 -0.53957E-02 0.24691E-17 -0.53957E-02 0.24691E-17 0 0 5 0.30831E-17 0.37264E-17 0.30831E-17 0.37264E-17 0 0 6 0.42984E-03 -0.28463E-16 0.42984E-03 -0.28463E-16 0 0 7 -0.62816E-18 0.11549E-17 -0.62816E-18 0.11549E-17 0 0 8 0.28589E-03 -0.95320E-18 0.28589E-03 -0.95320E-18 0 0 9 0.10093E-17 0.24367E-17 0.10093E-17 0.24367E-17 0 0 10 0.10692E-03 -0.90791E-17 0.10692E-03 -0.90791E-17 0 0 11 -0.11703E-17 0.38339E-17 -0.11703E-17 0.38339E-17 0 0 12 0.12739E-03 -0.84827E-17 0.12739E-03 -0.84827E-17 0 0 13 -0.18552E-17 -0.15083E-17 -0.18552E-17 -0.15083E-17 0 0 14 -0.61034E-04 -0.10972E-16 -0.61034E-04 -0.10972E-16 0 0 15 -0.15226E-17 0.64567E-17 -0.15226E-17 0.64567E-17 0 0 16 -0.33270E-05 0.50034E-17 -0.33270E-05 0.50034E-17 0 0 17 -0.27491E-17 -0.63576E-17 -0.27491E-17 -0.63576E-17 0 0 18 -0.27593E-04 0.00000E+00 -0.27593E-04 0.00000E+00 0 0 19 -0.28966E-17 0.71942E-17 -0.28966E-17 0.71942E-17 0 0 20 -0.31324E-05 -0.32306E-17 -0.31324E-05 -0.32306E-17 0 0 21 -0.26123E-18 -0.86414E-17 -0.26123E-18 -0.86414E-17 0 0 22 0.31026E-04 0.66572E-17 0.31026E-04 0.66572E-17 0 0 23 -0.50106E-17 0.41561E-17 -0.50106E-17 0.41561E-17 0 0 24 -0.80197E-05 -0.17228E-19 -0.80197E-05 -0.17228E-19 0 0 25 0.40830E-17 -0.57460E-17 0.40830E-17 -0.57460E-17 0 0 26 -0.16562E-04 0.93314E-17 -0.16562E-04 0.93314E-17 0 0 27 -0.58827E-17 -0.24367E-17 -0.58827E-17 -0.24367E-17 0 0 28 0.12695E-04 0.66548E-17 0.12695E-04 0.66548E-17 0 0 29 0.68745E-17 0.15758E-17 0.68745E-17 0.15758E-17 0 0 30 0.89040E-05 0.13805E-16 0.89040E-05 0.13805E-16 0 0 31 -0.36838E-17 -0.94045E-17 -0.36838E-17 -0.94045E-17 0 0 32 -0.15486E-04 -0.62504E-17 -0.15486E-04 -0.62504E-17 0 0 33 0.56823E-17 0.91891E-17 0.56823E-17 0.91891E-17 0 0 34 -0.30832E-05 0.10108E-16 -0.30832E-05 0.10108E-16 0 0 35 0.11335E-17 -0.12403E-16 0.11335E-17 -0.12403E-16 0 0 36 0.16634E-04 0.00000E+00 0.16634E-04 0.00000E+00 0 0 37 0.11335E-17 0.12403E-16 0.11335E-17 0.12403E-16 0 0 38 -0.30832E-05 -0.10084E-16 -0.30832E-05 -0.10084E-16 0 0 39 0.56823E-17 -0.91891E-17 0.56823E-17 -0.91891E-17 0 0 40 -0.15486E-04 0.59719E-17 -0.15486E-04 0.59719E-17 0 0 41 -0.36838E-17 0.94045E-17 -0.36838E-17 0.94045E-17 0 0 42 0.89040E-05 -0.13795E-16 0.89040E-05 -0.13795E-16 0 0 43 0.68745E-17 -0.15758E-17 0.68745E-17 -0.15758E-17 0 0 44 0.12695E-04 -0.62930E-17 0.12695E-04 -0.62930E-17 0 0 45 -0.58827E-17 0.24367E-17 -0.58827E-17 0.24367E-17 0 0 46 -0.16562E-04 -0.91933E-17 -0.16562E-04 -0.91933E-17 0 0 47 0.40830E-17 0.57460E-17 0.40830E-17 0.57460E-17 0 0 48 -0.80197E-05 0.45784E-19 -0.80197E-05 0.45784E-19 0 0 49 -0.50106E-17 -0.41561E-17 -0.50106E-17 -0.41561E-17 0 0 50 0.31026E-04 -0.73165E-17 0.31026E-04 -0.73165E-17 0 0 51 -0.26123E-18 0.86414E-17 -0.26123E-18 0.86414E-17 0 0 52 -0.31324E-05 0.37851E-17 -0.31324E-05 0.37851E-17 0 0 53 -0.28966E-17 -0.71942E-17 -0.28966E-17 -0.71942E-17 0 0 54 -0.27593E-04 0.00000E+00 -0.27593E-04 0.00000E+00 0 0 55 -0.27491E-17 0.63576E-17 -0.27491E-17 0.63576E-17 0 0 56 -0.33270E-05 -0.50581E-17 -0.33270E-05 -0.50581E-17 0 0 57 -0.15226E-17 -0.64567E-17 -0.15226E-17 -0.64567E-17 0 0 58 -0.61034E-04 0.10921E-16 -0.61034E-04 0.10921E-16 0 0 59 -0.18552E-17 0.15083E-17 -0.18552E-17 0.15083E-17 0 0 60 0.12739E-03 0.85112E-17 0.12739E-03 0.85112E-17 0 0 61 -0.11703E-17 -0.38339E-17 -0.11703E-17 -0.38339E-17 0 0 62 0.10692E-03 0.74277E-17 0.10692E-03 0.74277E-17 0 0 63 0.10093E-17 -0.24367E-17 0.10093E-17 -0.24367E-17 0 0 64 0.28589E-03 0.28284E-17 0.28589E-03 0.28284E-17 0 0 65 -0.62816E-18 -0.11549E-17 -0.62816E-18 -0.11549E-17 0 0 66 0.42984E-03 0.28396E-16 0.42984E-03 0.28396E-16 0 0 67 0.30831E-17 -0.37264E-17 0.30831E-17 -0.37264E-17 0 0 68 -0.53957E-02 -0.76781E-18 -0.53957E-02 -0.76781E-18 0 0 69 0.97492E-18 0.10357E-17 0.97492E-18 0.10357E-17 0 0 70 0.70730E-02 0.14519E-16 0.70730E-02 0.14519E-16 0 0 71 0.28196E-17 -0.28411E-17 0.28196E-17 -0.28411E-17 v-mean, v0,u0 (1.891930706356020E-002,-7.594007625052342E-018) (6.768234630055220E-003,-7.594007625052342E-018) (284.627769392344,0.000000000000000E+000) (-1.215107243350498E-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 : -527.700300 1874.879208 SPHERE CHARGE L= 1 : 0.000818 0.000685 SPHERE CHARGE L= 2 : 0.000265 0.000103 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001147 0.001010 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000036 -0.003677 SPHERE CHARGE L= 4 : 0.000034 0.000012 SPHERE CHARGE L= 4 : 0.000130 -0.002333 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= -527.696541 SPHERE= 2 Fe1 L= 0 : -527.700300 1874.879208 SPHERE CHARGE L= 1 : 0.000818 0.000685 SPHERE CHARGE L= 2 : 0.000265 0.000103 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001147 0.001010 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000036 -0.003677 SPHERE CHARGE L= 4 : 0.000034 0.000012 SPHERE CHARGE L= 4 : 0.000130 -0.002333 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= -527.696541 SPHERE= 3 Fe1 L= 0 : -527.700300 1874.879208 SPHERE CHARGE L= 1 : 0.000818 0.000685 SPHERE CHARGE L= 2 : 0.000265 0.000103 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001147 0.001010 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000036 -0.003677 SPHERE CHARGE L= 4 : 0.000034 0.000012 SPHERE CHARGE L= 4 : 0.000130 -0.002333 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= -527.696541 SPHERE= 4 Fe1 L= 0 : -527.700300 1874.879208 SPHERE CHARGE L= 1 : 0.000818 0.000685 SPHERE CHARGE L= 2 : 0.000265 0.000103 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001147 0.001010 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000036 -0.003677 SPHERE CHARGE L= 4 : 0.000034 0.000012 SPHERE CHARGE L= 4 : 0.000130 -0.002333 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= -527.696541 SPHERE= 5 Si2 L= 0 : -125.109388 391.686470 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000416 -0.000957 SPHERE CHARGE L= 3 : 0.000106 -0.000018 SPHERE CHARGE L= 3 : 0.000131 -0.000591 SPHERE CHARGE L= 3 : 0.000037 -0.000110 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= -125.108682 SPHERE= 6 Si2 L= 0 : -125.109388 391.686470 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000416 -0.000957 SPHERE CHARGE L= 3 : 0.000106 -0.000018 SPHERE CHARGE L= 3 : 0.000131 -0.000591 SPHERE CHARGE L= 3 : 0.000037 -0.000110 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= -125.108682 SPHERE= 7 Si2 L= 0 : -125.109388 391.686470 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000416 -0.000957 SPHERE CHARGE L= 3 : 0.000106 -0.000018 SPHERE CHARGE L= 3 : 0.000131 -0.000591 SPHERE CHARGE L= 3 : 0.000037 -0.000110 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= -125.108682 SPHERE= 8 Si2 L= 0 : -125.109388 391.686470 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000416 -0.000957 SPHERE CHARGE L= 3 : 0.000106 -0.000018 SPHERE CHARGE L= 3 : 0.000131 -0.000591 SPHERE CHARGE L= 3 : 0.000037 -0.000110 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= -125.108682 PLANE WAVE CONTRIBUTION TOTAL= -0.963214 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -39.941481 SPHERE 2 Si2 = -35.672134 -------------------------------------------------------------------------------- TOTAL VALUE = -2687.797719 (H) :DEN : DENSITY INTEGRALS = -5375.595438 :DEN : DENSITY INTEGRALS = -5375.595438 (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 -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14056 0.96539 -0.82483 v5,v5c,v5x 0.14056 0.96539 -0.82483 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 2.7 100. 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 : 1.3 50. PERCENT TIME XCPOT INTERST : 0.9 33. PERCENT TIME TOTAL ENERGY : 0.1 3. PERCENT TIME REAN0, REAN3 : 0.09 0.00 TIME REANALYSE : 0.1 4. PERCENT