-------------------------------------------------- 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 = 753 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 = 0.285031514 0.000000000 L= 1 M= 0 SPHERE MM = 0.063117609 0.000000000 L= 2 M= 0 SPHERE MM = -0.054131358 0.000000000 L= 3 M= 0 SPHERE MM = 0.020811680 0.000000000 L= 3 M= 3 SPHERE MM = 0.185693016 0.144175407 L= 4 M= 0 SPHERE MM = -0.328126826 0.000000000 L= 4 M= 3 SPHERE MM = -0.055313423 -0.235692893 L= 5 M= 0 SPHERE MM = 0.555110280 0.000000000 L= 5 M= 3 SPHERE MM = -0.009831694 -0.145264194 L= 6 M= 0 SPHERE MM = -0.175846302 0.000000000 L= 6 M= 3 SPHERE MM = 0.253575911 0.029494605 L= 6 M= 6 SPHERE MM = -0.044703339 -0.145261278 L= 3 M=-3 SPHERE MM = -0.185693016 0.144175407 L= 4 M=-3 SPHERE MM = 0.055313423 -0.235692893 L= 5 M=-3 SPHERE MM = 0.009831694 -0.145264194 L= 6 M=-3 SPHERE MM = -0.253575911 0.029494605 L= 6 M=-6 SPHERE MM = -0.044703339 0.145261278 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.364 0.864 0.636 L= 0 M= 0 SPHERE MM = 0.610214460 0.000000000 L= 1 M= 0 SPHERE MM = 0.014946565 0.000000000 L= 2 M= 0 SPHERE MM = -0.101797688 0.000000000 L= 3 M= 0 SPHERE MM = -0.063609073 0.000000000 L= 3 M= 3 SPHERE MM = -0.084061036 -0.039015918 L= 4 M= 0 SPHERE MM = 0.031366593 0.000000000 L= 4 M= 3 SPHERE MM = 0.011282680 -0.011164262 L= 5 M= 0 SPHERE MM = -0.068093162 0.000000000 L= 5 M= 3 SPHERE MM = -0.020661096 0.021648702 L= 6 M= 0 SPHERE MM = -0.037509780 0.000000000 L= 6 M= 3 SPHERE MM = 0.047233855 -0.004351400 L= 6 M= 6 SPHERE MM = -0.006326009 -0.003449575 L= 3 M=-3 SPHERE MM = 0.084061036 -0.039015918 L= 4 M=-3 SPHERE MM = -0.011282680 -0.011164262 L= 5 M=-3 SPHERE MM = 0.020661096 0.021648702 L= 6 M=-3 SPHERE MM = -0.047233855 -0.004351400 L= 6 M=-6 SPHERE MM = -0.006326009 0.003449575 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.764242485 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.063858870 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.067845479 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.020153444 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.179871127 -0.141305920 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.208117262 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.061728402 0.169060756 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.532122590 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.006702072 0.139054273 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.171119339 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.245673224 -0.028101341 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.041868324 0.141262963 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.179871127 -0.141305920 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.061728402 0.169060756 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.006702072 0.139054273 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.245673224 -0.028101341 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.041868324 -0.141262963 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.585222168 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.016182234 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.103998533 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.062742943 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.084380482 0.038859039 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.031896466 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.010774160 0.011284720 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.066459216 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.019943358 -0.021507405 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.037418480 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.047153398 0.004243534 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.006363352 0.003460152 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.084380482 0.038859039 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.010774160 0.011284720 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.019943358 -0.021507405 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.047153398 0.004243534 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.006363352 -0.003460152 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.049273999 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.000741262 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.013714120 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.000658236 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.005821888 0.002869488 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.120009564 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.006414979 -0.066632137 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.022987689 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.003129622 -0.006209921 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.004726962 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.007902687 0.001393264 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.002835015 -0.003998315 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.005821888 0.002869488 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.006414979 -0.066632137 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.003129622 -0.006209921 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.007902687 0.001393264 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.002835015 0.003998315 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.195436628 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.001235668 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.002200845 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.000866130 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.000319447 -0.000156878 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000529873 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.000508520 0.000120458 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.001633946 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.000717738 0.000141296 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000091300 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.000080458 -0.000107865 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = 0.000037343 0.000010577 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.000319447 -0.000156878 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.000508520 0.000120458 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.000717738 0.000141296 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.000080458 -0.000107865 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = 0.000037343 -0.000010577 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 = 0.64200E+00 :EFG001: EFG = 2.84076 *10**21 V / m**2 V20 TOT/SRF= 2.46017 0.10902 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 -1.42038 0.00000 0.00000 -1.42038 0.00000 0.00000 0.00000 -1.42038 0.00000 0.00000 -1.42038 0.00000 0.00000 0.00000 2.84076 0.00000 0.00000 2.84076 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 = 0.38490E+00 :EFG002: EFG = -3.07145 *10**21 V / m**2 V20 TOT/SRF= -2.65995 0.05503 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 1.53572 0.00000 0.00000 1.53572 0.00000 0.00000 0.00000 1.53572 0.00000 0.00000 1.53572 0.00000 0.00000 0.00000 -3.07145 0.00000 0.00000 -3.07145 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 -0.86573 -0.86379 -0.00194 4 -0.87974 -0.87833 -0.00141 6 -0.89195 -0.89160 -0.00034 8 -0.89993 -0.90064 0.00071 10 -0.90214 -0.90329 0.00115 12 -0.89827 -0.89905 0.00078 14 -0.88940 -0.88938 -0.00002 16 -0.87797 -0.87735 -0.00062 18 -0.86715 -0.86642 -0.00073 20 -0.85927 -0.85875 -0.00052 22 -0.85438 -0.85419 -0.00018 24 -0.85070 -0.85089 0.00019 26 -0.84650 -0.84705 0.00055 28 -0.84163 -0.84245 0.00082 30 -0.83758 -0.83840 0.00082 32 -0.83635 -0.83674 0.00039 34 -0.83938 -0.83895 -0.00044 36 -0.84714 -0.84578 -0.00136 38 -0.81929 -0.81695 -0.00234 40 -0.84749 -0.84499 -0.00250 42 -0.87779 -0.87651 -0.00128 44 -0.90212 -0.90329 0.00117 46 -0.91444 -0.91814 0.00370 48 -0.91256 -0.91687 0.00431 50 -0.89771 -0.90029 0.00258 52 -0.87447 -0.87510 0.00062 54 -0.85295 -0.85323 0.00028 56 -0.84648 -0.84665 0.00017 58 -0.85813 -0.85743 -0.00070 60 -0.87401 -0.87262 -0.00139 62 -0.87557 -0.87429 -0.00128 64 -0.85810 -0.85745 -0.00065 66 -0.83221 -0.83316 0.00095 68 -0.81110 -0.81311 0.00201 70 -0.79905 -0.80050 0.00145 72 -0.79708 -0.79702 -0.00006 74 -0.80850 -0.80675 -0.00174 76 -0.78350 -0.78455 0.00105 78 -0.81751 -0.81860 0.00109 80 -0.85156 -0.85042 -0.00115 82 -0.87295 -0.87089 -0.00206 84 -0.87538 -0.87286 -0.00252 86 -0.86307 -0.85988 -0.00319 88 -0.84314 -0.84072 -0.00242 90 -0.82432 -0.82420 -0.00011 92 -0.82274 -0.82410 0.00136 94 -0.85476 -0.85361 -0.00114 96 -0.90496 -0.90328 -0.00168 98 -0.93061 -0.93261 0.00200 100 -0.91113 -0.91031 -0.00082 102 -0.86091 -0.85925 -0.00165 104 -0.82036 -0.82173 0.00137 106 -0.79768 -0.79839 0.00072 108 -0.77292 -0.77249 -0.00043 110 -0.75685 -0.75730 0.00045 112 -0.75041 -0.74935 -0.00105 114 -0.77639 -0.77858 0.00219 116 -0.80350 -0.80547 0.00197 118 -0.82805 -0.82744 -0.00061 120 -0.82387 -0.82499 0.00111 122 -0.79679 -0.79835 0.00157 124 -0.77825 -0.77745 -0.00081 126 -0.77943 -0.77766 -0.00177 128 -0.79324 -0.79427 0.00103 130 -0.82516 -0.82631 0.00115 132 -0.88227 -0.88044 -0.00183 134 -0.93481 -0.93773 0.00292 136 -0.93851 -0.94224 0.00373 138 -0.88849 -0.88634 -0.00215 140 -0.84336 -0.84368 0.00032 142 -0.83708 -0.83748 0.00041 144 -0.81029 -0.80751 -0.00279 146 -0.75286 -0.75396 0.00110 148 -0.73837 -0.73920 0.00083 150 -0.78637 -0.78209 -0.00428 152 -0.79620 -0.79725 0.00105 154 -0.82192 -0.82022 -0.00170 156 -0.83553 -0.83520 -0.00033 158 -0.80043 -0.80154 0.00111 160 -0.74826 -0.75184 0.00358 162 -0.73852 -0.74067 0.00215 164 -0.77197 -0.77200 0.00002 166 -0.81266 -0.81379 0.00113 168 -0.84303 -0.84394 0.00091 170 -0.87770 -0.87612 -0.00157 172 -0.90398 -0.90227 -0.00171 174 -0.88346 -0.88189 -0.00157 176 -0.85356 -0.85344 -0.00011 178 -0.87690 -0.87690 0.00000 180 -0.88098 -0.88144 0.00046 182 -0.81285 -0.80942 -0.00343 184 -0.74970 -0.75465 0.00495 186 -0.81779 -0.81513 -0.00266 188 -0.81707 -0.81874 0.00168 190 -0.81546 -0.81554 0.00008 192 -0.84462 -0.84399 -0.00063 194 -0.84337 -0.84493 0.00156 196 -0.79739 -0.79243 -0.00496 198 -0.75359 -0.75094 -0.00266 200 -0.76774 -0.76842 0.00068 202 -0.82937 -0.82682 -0.00255 204 -0.86659 -0.86525 -0.00133 206 -0.85845 -0.85796 -0.00049 208 -0.84531 -0.84536 0.00005 210 -0.84023 -0.84008 -0.00015 212 -0.83485 -0.83619 0.00134 214 -0.87519 -0.87410 -0.00109 216 -0.91618 -0.92065 0.00447 218 -0.88141 -0.87943 -0.00198 220 -0.80117 -0.80406 0.00289 222 -0.80288 -0.80141 -0.00147 224 -0.84459 -0.84710 0.00251 226 -0.81352 -0.81508 0.00156 228 -0.81333 -0.81136 -0.00198 230 -0.83543 -0.83605 0.00061 232 -0.82372 -0.82520 0.00148 234 -0.78882 -0.78701 -0.00181 236 -0.77748 -0.78027 0.00279 238 -0.83110 -0.83041 -0.00069 240 -0.89634 -0.89666 0.00032 242 -0.90541 -0.90763 0.00222 244 -0.86050 -0.86081 0.00031 246 -0.81452 -0.81573 0.00121 248 -0.79978 -0.80161 0.00183 250 -0.83017 -0.82916 -0.00101 252 -0.88533 -0.88433 -0.00099 254 -0.89194 -0.89152 -0.00043 256 -0.84237 -0.84138 -0.00099 258 -0.82677 -0.82713 0.00036 260 -0.84503 -0.84449 -0.00054 262 -0.82331 -0.82110 -0.00221 264 -0.79034 -0.79059 0.00026 266 -0.79703 -0.79715 0.00012 268 -0.81219 -0.81421 0.00201 270 -0.80690 -0.80824 0.00134 272 -0.79601 -0.79746 0.00145 274 -0.81665 -0.81809 0.00145 276 -0.87449 -0.87295 -0.00154 278 -0.90981 -0.91251 0.00270 280 -0.88902 -0.89011 0.00110 282 -0.82988 -0.82771 -0.00216 284 -0.78126 -0.78028 -0.00099 286 -0.77645 -0.77640 -0.00005 288 -0.81178 -0.80986 -0.00193 290 -0.83889 -0.83814 -0.00075 292 -0.83028 -0.83035 0.00007 294 -0.82387 -0.82266 -0.00120 296 -0.84128 -0.84028 -0.00100 298 -0.81749 -0.81665 -0.00084 300 -0.80161 -0.80195 0.00035 302 -0.79952 -0.79883 -0.00069 304 -0.81537 -0.81326 -0.00211 306 -0.82651 -0.82474 -0.00177 308 -0.82460 -0.82281 -0.00179 310 -0.82191 -0.82069 -0.00122 312 -0.83454 -0.83387 -0.00067 314 -0.85573 -0.85361 -0.00212 316 -0.85448 -0.85089 -0.00359 318 -0.81852 -0.81459 -0.00393 320 -0.76965 -0.76893 -0.00072 322 -0.74389 -0.74537 0.00148 324 -0.75250 -0.75337 0.00087 326 -0.77438 -0.77630 0.00192 328 -0.78817 -0.79159 0.00343 330 -0.79762 -0.79927 0.00165 332 -0.81252 -0.81177 -0.00075 334 -0.81173 -0.81405 0.00232 336 -0.81788 -0.82047 0.00259 338 -0.82591 -0.82727 0.00136 340 -0.83743 -0.83761 0.00018 342 -0.84668 -0.84705 0.00037 344 -0.84798 -0.84838 0.00040 346 -0.84100 -0.84065 -0.00034 348 -0.82940 -0.82937 -0.00003 350 -0.81657 -0.81844 0.00186 352 -0.80159 -0.80491 0.00332 354 -0.78010 -0.78446 0.00437 356 -0.75518 -0.76050 0.00532 358 -0.73971 -0.74351 0.00380 360 -0.74148 -0.74131 -0.00017 362 -0.75476 -0.75226 -0.00250 364 -0.77025 -0.76833 -0.00191 366 -0.78410 -0.78360 -0.00050 368 -0.79683 -0.79747 0.00064 370 -0.80768 -0.80948 0.00179 372 -0.82569 -0.82632 0.00063 374 -0.83298 -0.83449 0.00151 376 -0.83906 -0.84102 0.00196 378 -0.84289 -0.84491 0.00201 380 -0.84333 -0.84494 0.00161 382 -0.83970 -0.84047 0.00078 384 -0.83206 -0.83194 -0.00012 386 -0.82121 -0.82060 -0.00061 388 -0.80855 -0.80796 -0.00059 390 -0.79593 -0.79543 -0.00050 392 -0.78553 -0.78456 -0.00097 394 -0.77933 -0.77707 -0.00226 396 -0.77833 -0.77433 -0.00400 398 -0.78196 -0.77661 -0.00535 400 -0.78862 -0.78299 -0.00563 402 -0.79672 -0.79192 -0.00480 404 -0.80522 -0.80197 -0.00326 406 -0.81366 -0.81214 -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 0.56427E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.87233 -0.87205 -0.00028 4 -0.86192 -0.86135 -0.00057 6 -0.85388 -0.85312 -0.00076 8 -0.84960 -0.84874 -0.00086 10 -0.84965 -0.84881 -0.00084 12 -0.85355 -0.85288 -0.00068 14 -0.86008 -0.85967 -0.00041 16 -0.86791 -0.86775 -0.00016 18 -0.87608 -0.87606 -0.00002 20 -0.88413 -0.88415 0.00001 22 -0.89189 -0.89189 0.00000 24 -0.89905 -0.89909 0.00004 26 -0.90493 -0.90510 0.00017 28 -0.90851 -0.90890 0.00038 30 -0.90883 -0.90940 0.00058 32 -0.90540 -0.90604 0.00064 34 -0.89847 -0.89900 0.00053 36 -0.88891 -0.88916 0.00025 38 -0.86659 -0.86654 -0.00005 40 -0.84538 -0.84522 -0.00016 42 -0.82382 -0.82396 0.00013 44 -0.80808 -0.80854 0.00045 46 -0.80510 -0.80510 0.00000 48 -0.81539 -0.81482 -0.00056 50 -0.83311 -0.83282 -0.00029 52 -0.85196 -0.85227 0.00031 54 -0.86779 -0.86835 0.00056 56 -0.87875 -0.87924 0.00049 58 -0.88608 -0.88638 0.00030 60 -0.89348 -0.89348 0.00000 62 -0.90303 -0.90272 -0.00031 64 -0.91271 -0.91235 -0.00036 66 -0.91851 -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 -0.87635 -0.87642 0.00006 76 -0.85692 -0.85696 0.00004 78 -0.83200 -0.83186 -0.00014 80 -0.80217 -0.80261 0.00044 82 -0.78404 -0.78508 0.00105 84 -0.79052 -0.79080 0.00028 86 -0.81569 -0.81558 -0.00011 88 -0.84598 -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 -0.88933 -0.88950 0.00017 98 -0.88779 -0.88795 0.00016 100 -0.89375 -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 -0.88682 -0.88654 -0.00028 110 -0.87685 -0.87671 -0.00014 112 -0.87176 -0.87177 0.00000 114 -0.86110 -0.86101 -0.00009 116 -0.83397 -0.83348 -0.00049 118 -0.80611 -0.80539 -0.00072 120 -0.79722 -0.79688 -0.00034 122 -0.81498 -0.81483 -0.00015 124 -0.84400 -0.84422 0.00022 126 -0.87334 -0.87319 -0.00015 128 -0.90215 -0.90194 -0.00021 130 -0.91660 -0.91636 -0.00024 132 -0.90478 -0.90431 -0.00048 134 -0.88745 -0.88760 0.00015 136 -0.88629 -0.88648 0.00019 138 -0.88847 -0.88872 0.00025 140 -0.88148 -0.88189 0.00040 142 -0.87000 -0.87032 0.00031 144 -0.86113 -0.86121 0.00009 146 -0.86168 -0.86176 0.00008 148 -0.87002 -0.87001 -0.00001 150 -0.87298 -0.87298 0.00000 152 -0.86393 -0.86437 0.00044 154 -0.84631 -0.84670 0.00039 156 -0.83129 -0.83107 -0.00022 158 -0.83374 -0.83370 -0.00003 160 -0.85332 -0.85322 -0.00010 162 -0.86887 -0.86886 -0.00001 164 -0.88565 -0.88554 -0.00011 166 -0.90859 -0.90934 0.00074 168 -0.91167 -0.91186 0.00018 170 -0.89299 -0.89301 0.00002 172 -0.89127 -0.89132 0.00004 174 -0.90316 -0.90279 -0.00037 176 -0.89207 -0.89209 0.00002 178 -0.85954 -0.85973 0.00018 180 -0.83127 -0.83117 -0.00010 182 -0.82643 -0.82655 0.00012 184 -0.84805 -0.84795 -0.00010 186 -0.86152 -0.86197 0.00045 188 -0.87782 -0.87753 -0.00029 190 -0.88248 -0.88259 0.00011 192 -0.87502 -0.87527 0.00025 194 -0.86151 -0.86202 0.00051 196 -0.86515 -0.86536 0.00022 198 -0.87252 -0.87247 -0.00004 200 -0.86563 -0.86570 0.00007 202 -0.86847 -0.86840 -0.00006 204 -0.88217 -0.88201 -0.00015 206 -0.88136 -0.88146 0.00011 208 -0.88501 -0.88528 0.00027 210 -0.91060 -0.91002 -0.00058 212 -0.91532 -0.91577 0.00045 214 -0.87712 -0.87677 -0.00035 216 -0.82292 -0.82221 -0.00071 218 -0.79334 -0.79349 0.00015 220 -0.80937 -0.80908 -0.00028 222 -0.84669 -0.84694 0.00025 224 -0.88080 -0.88075 -0.00005 226 -0.90905 -0.90828 -0.00078 228 -0.91807 -0.91799 -0.00008 230 -0.89928 -0.89881 -0.00046 232 -0.87716 -0.87693 -0.00024 234 -0.87165 -0.87171 0.00006 236 -0.85782 -0.85769 -0.00014 238 -0.83305 -0.83308 0.00003 240 -0.82914 -0.82880 -0.00034 242 -0.84334 -0.84264 -0.00069 244 -0.86068 -0.86118 0.00050 246 -0.89074 -0.89049 -0.00024 248 -0.91203 -0.91225 0.00023 250 -0.89244 -0.89288 0.00044 252 -0.84031 -0.83984 -0.00047 254 -0.79283 -0.79403 0.00120 256 -0.78867 -0.78870 0.00004 258 -0.82260 -0.82223 -0.00036 260 -0.87477 -0.87501 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 -0.85165 -0.85187 0.00022 274 -0.82120 -0.82064 -0.00057 276 -0.79386 -0.79497 0.00111 278 -0.79797 -0.79816 0.00019 280 -0.82426 -0.82400 -0.00027 282 -0.85681 -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 -0.82617 0.00011 292 -0.80917 -0.80881 -0.00036 294 -0.82188 -0.82130 -0.00058 296 -0.85480 -0.85510 0.00030 298 -0.89756 -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 -0.85489 -0.85547 0.00058 310 -0.82559 -0.82512 -0.00047 312 -0.79703 -0.79658 -0.00044 314 -0.78487 -0.78533 0.00046 316 -0.79898 -0.79900 0.00002 318 -0.82729 -0.82742 0.00013 320 -0.85486 -0.85503 0.00017 322 -0.87065 -0.87059 -0.00007 324 -0.87028 -0.87032 0.00003 326 -0.85931 -0.85933 0.00002 328 -0.84826 -0.84795 -0.00031 330 -0.84588 -0.84587 -0.00001 332 -0.85709 -0.85779 0.00070 334 -0.88086 -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 -0.88459 0.00004 344 -0.86364 -0.86394 0.00030 346 -0.84145 -0.84148 0.00003 348 -0.82166 -0.82120 -0.00046 350 -0.80942 -0.80892 -0.00050 352 -0.81011 -0.80977 -0.00034 354 -0.82310 -0.82288 -0.00022 356 -0.84162 -0.84155 -0.00007 358 -0.85834 -0.85831 -0.00003 360 -0.86890 -0.86885 -0.00005 362 -0.87260 -0.87257 -0.00003 364 -0.87149 -0.87148 -0.00001 366 -0.86895 -0.86905 0.00010 368 -0.86909 -0.86934 0.00025 370 -0.87534 -0.87536 0.00002 372 -0.87390 -0.87388 -0.00003 374 -0.87433 -0.87435 0.00002 376 -0.87286 -0.87302 0.00017 378 -0.86877 -0.86913 0.00036 380 -0.86235 -0.86286 0.00050 382 -0.85477 -0.85531 0.00054 384 -0.84767 -0.84813 0.00046 386 -0.84275 -0.84307 0.00033 388 -0.84126 -0.84146 0.00021 390 -0.84354 -0.84367 0.00013 392 -0.84879 -0.84888 0.00008 394 -0.85541 -0.85548 0.00007 396 -0.86174 -0.86180 0.00007 398 -0.86659 -0.86666 0.00007 400 -0.86958 -0.86965 0.00007 402 -0.87099 -0.87107 0.00007 404 -0.87162 -0.87169 0.00006 406 -0.87230 -0.87233 0.00003 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.36111E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.000 and MAX DIFF: 0.36111E-03 0.11976E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.84020E+00 0.00000E+00 -0.84020E+00 0.00000E+00 0 0 1 0.47654E-17 -0.24827E-18 0.47654E-17 -0.24827E-18 0 0 2 0.70724E-02 -0.15229E-18 0.70724E-02 -0.15229E-18 0 0 3 0.77839E-17 -0.13788E-17 0.77839E-17 -0.13788E-17 0 0 4 -0.53955E-02 0.25890E-17 -0.53955E-02 0.25890E-17 0 0 5 -0.55279E-17 0.47569E-17 -0.55279E-17 0.47569E-17 0 0 6 0.42982E-03 -0.28463E-16 0.42982E-03 -0.28463E-16 0 0 7 0.66645E-17 0.19058E-17 0.66645E-17 0.19058E-17 0 0 8 0.28589E-03 -0.91245E-18 0.28589E-03 -0.91245E-18 0 0 9 0.71369E-18 0.11052E-16 0.71369E-18 0.11052E-16 0 0 10 0.10690E-03 0.18994E-17 0.10690E-03 0.18994E-17 0 0 11 -0.28339E-17 -0.29747E-18 -0.28339E-17 -0.29747E-18 0 0 12 0.12737E-03 -0.84827E-17 0.12737E-03 -0.84827E-17 0 0 13 0.22558E-17 -0.99080E-18 0.22558E-17 -0.99080E-18 0 0 14 -0.61020E-04 -0.57028E-17 -0.61020E-04 -0.57028E-17 0 0 15 -0.10221E-16 -0.21532E-17 -0.10221E-16 -0.21532E-17 0 0 16 -0.33252E-05 -0.10218E-16 -0.33252E-05 -0.10218E-16 0 0 17 0.94165E-17 0.42216E-18 0.94165E-17 0.42216E-18 0 0 18 -0.27594E-04 0.00000E+00 -0.27594E-04 0.00000E+00 0 0 19 -0.40165E-17 0.81342E-17 -0.40165E-17 0.81342E-17 0 0 20 -0.31330E-05 0.11270E-16 -0.31330E-05 0.11270E-16 0 0 21 0.35634E-17 -0.36944E-18 0.35634E-17 -0.36944E-18 0 0 22 0.31030E-04 0.53303E-17 0.31030E-04 0.53303E-17 0 0 23 -0.20359E-17 -0.35039E-17 -0.20359E-17 -0.35039E-17 0 0 24 -0.80209E-05 0.18084E-20 -0.80209E-05 0.18084E-20 0 0 25 0.54759E-18 -0.13636E-17 0.54759E-18 -0.13636E-17 0 0 26 -0.16567E-04 -0.24401E-17 -0.16567E-04 -0.24401E-17 0 0 27 0.41597E-17 0.61783E-17 0.41597E-17 0.61783E-17 0 0 28 0.12698E-04 0.16043E-17 0.12698E-04 0.16043E-17 0 0 29 -0.26857E-17 0.10438E-16 -0.26857E-17 0.10438E-16 0 0 30 0.89072E-05 0.13805E-16 0.89072E-05 0.13805E-16 0 0 31 -0.38510E-17 0.55774E-17 -0.38510E-17 0.55774E-17 0 0 32 -0.15491E-04 -0.27569E-17 -0.15491E-04 -0.27569E-17 0 0 33 -0.60001E-17 -0.80359E-17 -0.60001E-17 -0.80359E-17 0 0 34 -0.30843E-05 -0.19445E-17 -0.30843E-05 -0.19445E-17 0 0 35 -0.26989E-17 0.11987E-17 -0.26989E-17 0.11987E-17 0 0 36 0.16639E-04 0.00000E+00 0.16639E-04 0.00000E+00 0 0 37 -0.26989E-17 -0.11987E-17 -0.26989E-17 -0.11987E-17 0 0 38 -0.30843E-05 0.16752E-17 -0.30843E-05 0.16752E-17 0 0 39 -0.60001E-17 0.80359E-17 -0.60001E-17 0.80359E-17 0 0 40 -0.15491E-04 0.28936E-17 -0.15491E-04 0.28936E-17 0 0 41 -0.38510E-17 -0.55774E-17 -0.38510E-17 -0.55774E-17 0 0 42 0.89072E-05 -0.13795E-16 0.89072E-05 -0.13795E-16 0 0 43 -0.26857E-17 -0.10438E-16 -0.26857E-17 -0.10438E-16 0 0 44 0.12698E-04 -0.18738E-17 0.12698E-04 -0.18738E-17 0 0 45 0.41597E-17 -0.61783E-17 0.41597E-17 -0.61783E-17 0 0 46 -0.16567E-04 0.21659E-17 -0.16567E-04 0.21659E-17 0 0 47 0.54759E-18 0.13636E-17 0.54759E-18 0.13636E-17 0 0 48 -0.80209E-05 0.45784E-19 -0.80209E-05 0.45784E-19 0 0 49 -0.20359E-17 0.35039E-17 -0.20359E-17 0.35039E-17 0 0 50 0.31030E-04 -0.57028E-17 0.31030E-04 -0.57028E-17 0 0 51 0.35634E-17 0.36944E-18 0.35634E-17 0.36944E-18 0 0 52 -0.31330E-05 -0.10218E-16 -0.31330E-05 -0.10218E-16 0 0 53 -0.40165E-17 -0.81342E-17 -0.40165E-17 -0.81342E-17 0 0 54 -0.27594E-04 0.00000E+00 -0.27594E-04 0.00000E+00 0 0 55 0.94165E-17 -0.42216E-18 0.94165E-17 -0.42216E-18 0 0 56 -0.33252E-05 0.10661E-16 -0.33252E-05 0.10661E-16 0 0 57 -0.10221E-16 0.21532E-17 -0.10221E-16 0.21532E-17 0 0 58 -0.61020E-04 0.53303E-17 -0.61020E-04 0.53303E-17 0 0 59 0.22558E-17 0.99080E-18 0.22558E-17 0.99080E-18 0 0 60 0.12737E-03 0.84922E-17 0.12737E-03 0.84922E-17 0 0 61 -0.28339E-17 0.29747E-18 -0.28339E-17 0.29747E-18 0 0 62 0.10690E-03 -0.33349E-17 0.10690E-03 -0.33349E-17 0 0 63 0.71369E-18 -0.11052E-16 0.71369E-18 -0.11052E-16 0 0 64 0.28589E-03 0.26133E-17 0.28589E-03 0.26133E-17 0 0 65 0.66645E-17 -0.19058E-17 0.66645E-17 -0.19058E-17 0 0 66 0.42982E-03 0.28396E-16 0.42982E-03 0.28396E-16 0 0 67 -0.55279E-17 -0.47569E-17 -0.55279E-17 -0.47569E-17 0 0 68 -0.53955E-02 -0.72947E-18 -0.53955E-02 -0.72947E-18 0 0 69 0.77839E-17 0.13788E-17 0.77839E-17 0.13788E-17 0 0 70 0.70724E-02 -0.20446E-17 0.70724E-02 -0.20446E-17 0 0 71 0.47654E-17 0.24827E-18 0.47654E-17 0.24827E-18 v-mean, v0,u0 (1.891878032515274E-002,-7.618386461729878E-018) (6.768193294645949E-003,-7.618386461729878E-018) (284.627769392344,0.000000000000000E+000) (-1.215058703050680E-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 : -527.700719 1874.878743 SPHERE CHARGE L= 1 : 0.000818 0.000685 SPHERE CHARGE L= 2 : 0.000265 0.000102 SPHERE CHARGE L= 3 : 0.000012 0.000019 SPHERE CHARGE L= 3 : 0.001147 0.001010 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000036 -0.003688 SPHERE CHARGE L= 4 : 0.000034 0.000012 SPHERE CHARGE L= 4 : 0.000130 -0.002339 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= -527.696961 SPHERE= 2 Fe1 L= 0 : -527.700719 1874.878743 SPHERE CHARGE L= 1 : 0.000818 0.000685 SPHERE CHARGE L= 2 : 0.000265 0.000102 SPHERE CHARGE L= 3 : 0.000012 0.000019 SPHERE CHARGE L= 3 : 0.001147 0.001010 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000036 -0.003688 SPHERE CHARGE L= 4 : 0.000034 0.000012 SPHERE CHARGE L= 4 : 0.000130 -0.002339 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= -527.696961 SPHERE= 3 Fe1 L= 0 : -527.700719 1874.878743 SPHERE CHARGE L= 1 : 0.000818 0.000685 SPHERE CHARGE L= 2 : 0.000265 0.000102 SPHERE CHARGE L= 3 : 0.000012 0.000019 SPHERE CHARGE L= 3 : 0.001147 0.001010 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000036 -0.003688 SPHERE CHARGE L= 4 : 0.000034 0.000012 SPHERE CHARGE L= 4 : 0.000130 -0.002339 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= -527.696961 SPHERE= 4 Fe1 L= 0 : -527.700719 1874.878743 SPHERE CHARGE L= 1 : 0.000818 0.000685 SPHERE CHARGE L= 2 : 0.000265 0.000102 SPHERE CHARGE L= 3 : 0.000012 0.000019 SPHERE CHARGE L= 3 : 0.001147 0.001010 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000036 -0.003688 SPHERE CHARGE L= 4 : 0.000034 0.000012 SPHERE CHARGE L= 4 : 0.000130 -0.002339 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= -527.696961 SPHERE= 5 Si2 L= 0 : -125.108885 391.686716 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000415 -0.000957 SPHERE CHARGE L= 3 : 0.000106 -0.000019 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= -125.108178 SPHERE= 6 Si2 L= 0 : -125.108885 391.686716 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000415 -0.000957 SPHERE CHARGE L= 3 : 0.000106 -0.000019 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= -125.108178 SPHERE= 7 Si2 L= 0 : -125.108885 391.686716 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000415 -0.000957 SPHERE CHARGE L= 3 : 0.000106 -0.000019 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= -125.108178 SPHERE= 8 Si2 L= 0 : -125.108885 391.686716 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000415 -0.000957 SPHERE CHARGE L= 3 : 0.000106 -0.000019 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= -125.108178 PLANE WAVE CONTRIBUTION TOTAL= -0.963208 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -39.940474 SPHERE 2 Si2 = -35.672763 -------------------------------------------------------------------------------- TOTAL VALUE = -2687.797002 (H) :DEN : DENSITY INTEGRALS = -5375.594005 :DEN : DENSITY INTEGRALS = -5375.594005 (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 -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :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 : 2.8 100. 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 48. PERCENT TIME XCPOT INTERST : 1.1 38. PERCENT TIME TOTAL ENERGY : 0.1 4. PERCENT TIME REAN0, REAN3 : 0.09 0.01 TIME REANALYSE : 0.1 5. PERCENT