-------------------------------------------------- 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 = 46 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 = 0.284519873 0.000000000 L= 1 M= 0 SPHERE MM = 0.062733095 0.000000000 L= 2 M= 0 SPHERE MM = -0.056115069 0.000000000 L= 3 M= 0 SPHERE MM = 0.021503037 0.000000000 L= 3 M= 3 SPHERE MM = 0.185004176 0.144067574 L= 4 M= 0 SPHERE MM = -0.315640811 0.000000000 L= 4 M= 3 SPHERE MM = -0.054460295 -0.227887163 L= 5 M= 0 SPHERE MM = 0.554923912 0.000000000 L= 5 M= 3 SPHERE MM = -0.007664734 -0.145031484 L= 6 M= 0 SPHERE MM = -0.174158505 0.000000000 L= 6 M= 3 SPHERE MM = 0.252935200 0.029012634 L= 6 M= 6 SPHERE MM = -0.043312815 -0.145254302 L= 3 M=-3 SPHERE MM = -0.185004176 0.144067574 L= 4 M=-3 SPHERE MM = 0.054460295 -0.227887163 L= 5 M=-3 SPHERE MM = 0.007664734 -0.145031484 L= 6 M=-3 SPHERE MM = -0.252935200 0.029012634 L= 6 M=-6 SPHERE MM = -0.043312815 0.145254302 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.364 0.864 0.636 L= 0 M= 0 SPHERE MM = 0.610266094 0.000000000 L= 1 M= 0 SPHERE MM = 0.014713478 0.000000000 L= 2 M= 0 SPHERE MM = -0.101951938 0.000000000 L= 3 M= 0 SPHERE MM = -0.063105903 0.000000000 L= 3 M= 3 SPHERE MM = -0.083693759 -0.039229463 L= 4 M= 0 SPHERE MM = 0.031225519 0.000000000 L= 4 M= 3 SPHERE MM = 0.011097765 -0.011110141 L= 5 M= 0 SPHERE MM = -0.067836535 0.000000000 L= 5 M= 3 SPHERE MM = -0.020366376 0.021592771 L= 6 M= 0 SPHERE MM = -0.037432539 0.000000000 L= 6 M= 3 SPHERE MM = 0.047044473 -0.004244975 L= 6 M= 6 SPHERE MM = -0.006352563 -0.003420933 L= 3 M=-3 SPHERE MM = 0.083693759 -0.039229463 L= 4 M=-3 SPHERE MM = -0.011097765 -0.011110141 L= 5 M=-3 SPHERE MM = 0.020366376 0.021592771 L= 6 M=-3 SPHERE MM = -0.047044473 -0.004244975 L= 6 M=-6 SPHERE MM = -0.006352563 0.003420933 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.764085334 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.063466679 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.068714426 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.020787710 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.179145938 -0.141233039 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.201790783 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.061087489 0.164932305 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.531985212 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.004747583 0.138840593 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.169545745 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.245089194 -0.027677449 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.040559798 0.141273148 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.179145938 -0.141233039 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.061087489 0.164932305 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.004747583 0.138840593 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.245089194 -0.027677449 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.040559798 -0.141273148 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.585227207 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.015935288 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.104191210 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.062248256 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.084013823 0.039069575 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.031746106 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.010589908 0.011231950 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.066214587 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.019651128 -0.021453763 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.037349523 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.046969080 0.004137833 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.006391705 0.003431873 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.084013823 0.039069575 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.010589908 0.011231950 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.019651128 -0.021453763 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.046969080 0.004137833 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.006391705 -0.003431873 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.048605207 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.000733585 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.012599358 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.000715327 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.005858238 0.002834535 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.113850028 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.006627194 -0.062954857 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.022938700 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.002917151 -0.006190891 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.004612759 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.007846006 0.001335185 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.002753016 -0.003981154 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.005858238 0.002834535 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.006627194 -0.062954857 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.002917151 -0.006190891 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.007846006 0.001335185 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.002753016 0.003981154 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.195493301 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.001221810 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.002239272 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.000857647 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.000320065 -0.000159888 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000520587 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.000507857 0.000121809 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.001621947 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.000715248 0.000139009 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000083016 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.000075393 -0.000107142 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = 0.000039142 0.000010939 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.000320065 -0.000159888 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.000507857 0.000121809 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.000715248 0.000139009 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.000075393 -0.000107142 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = 0.000039142 -0.000010939 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 = 0.64186E+00 :EFG001: EFG = 2.61136 *10**21 V / m**2 V20 TOT/SRF= 2.26150 0.10745 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 -1.30568 0.00000 0.00000 -1.30568 0.00000 0.00000 0.00000 -1.30568 0.00000 0.00000 -1.30568 0.00000 0.00000 0.00000 2.61136 0.00000 0.00000 2.61136 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 = 0.38450E+00 :EFG002: EFG = -3.10697 *10**21 V / m**2 V20 TOT/SRF= -2.69072 0.05498 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 1.55349 0.00000 0.00000 1.55349 0.00000 0.00000 0.00000 1.55349 0.00000 0.00000 1.55349 0.00000 0.00000 0.00000 -3.10697 0.00000 0.00000 -3.10697 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 -0.86540 -0.86345 -0.00195 4 -0.87939 -0.87799 -0.00141 6 -0.89158 -0.89125 -0.00033 8 -0.89954 -0.90027 0.00073 10 -0.90176 -0.90293 0.00117 12 -0.89792 -0.89871 0.00079 14 -0.88909 -0.88908 -0.00001 16 -0.87771 -0.87710 -0.00060 18 -0.86693 -0.86621 -0.00072 20 -0.85906 -0.85856 -0.00050 22 -0.85417 -0.85401 -0.00016 24 -0.85048 -0.85069 0.00021 26 -0.84626 -0.84682 0.00056 28 -0.84136 -0.84218 0.00081 30 -0.83729 -0.83809 0.00080 32 -0.83604 -0.83640 0.00036 34 -0.83907 -0.83860 -0.00047 36 -0.84683 -0.84544 -0.00139 38 -0.81904 -0.81668 -0.00236 40 -0.84723 -0.84473 -0.00250 42 -0.87748 -0.87624 -0.00125 44 -0.90173 -0.90294 0.00121 46 -0.91398 -0.91769 0.00372 48 -0.91208 -0.91639 0.00430 50 -0.89731 -0.89987 0.00256 52 -0.87421 -0.87480 0.00059 54 -0.85279 -0.85307 0.00027 56 -0.84637 -0.84657 0.00020 58 -0.85805 -0.85736 -0.00069 60 -0.87390 -0.87251 -0.00139 62 -0.87542 -0.87412 -0.00129 64 -0.85792 -0.85724 -0.00068 66 -0.83197 -0.83290 0.00093 68 -0.81078 -0.81281 0.00202 70 -0.79871 -0.80017 0.00146 72 -0.79677 -0.79670 -0.00007 74 -0.80823 -0.80646 -0.00177 76 -0.78330 -0.78434 0.00104 78 -0.81736 -0.81842 0.00106 80 -0.85139 -0.85022 -0.00116 82 -0.87260 -0.87054 -0.00207 84 -0.87486 -0.87234 -0.00252 86 -0.86255 -0.85935 -0.00320 88 -0.84280 -0.84034 -0.00246 90 -0.82410 -0.82397 -0.00014 92 -0.82258 -0.82396 0.00138 94 -0.85468 -0.85351 -0.00118 96 -0.90482 -0.90314 -0.00168 98 -0.93041 -0.93242 0.00202 100 -0.91097 -0.91014 -0.00083 102 -0.86081 -0.85912 -0.00170 104 -0.82018 -0.82156 0.00138 106 -0.79738 -0.79815 0.00076 108 -0.77260 -0.77222 -0.00038 110 -0.75662 -0.75706 0.00044 112 -0.75010 -0.74906 -0.00104 114 -0.77609 -0.77833 0.00224 116 -0.80340 -0.80537 0.00197 118 -0.82798 -0.82735 -0.00063 120 -0.82357 -0.82468 0.00111 122 -0.79628 -0.79789 0.00161 124 -0.77786 -0.77707 -0.00079 126 -0.77914 -0.77739 -0.00174 128 -0.79292 -0.79400 0.00108 130 -0.82493 -0.82607 0.00114 132 -0.88212 -0.88026 -0.00186 134 -0.93459 -0.93753 0.00294 136 -0.93829 -0.94204 0.00375 138 -0.88839 -0.88624 -0.00215 140 -0.84326 -0.84360 0.00034 142 -0.83690 -0.83727 0.00038 144 -0.81000 -0.80719 -0.00281 146 -0.75259 -0.75367 0.00108 148 -0.73812 -0.73892 0.00080 150 -0.78603 -0.78175 -0.00428 152 -0.79601 -0.79707 0.00107 154 -0.82202 -0.82029 -0.00173 156 -0.83556 -0.83524 -0.00032 158 -0.80019 -0.80129 0.00110 160 -0.74792 -0.75149 0.00356 162 -0.73831 -0.74042 0.00211 164 -0.77169 -0.77172 0.00004 166 -0.81233 -0.81345 0.00111 168 -0.84279 -0.84370 0.00091 170 -0.87758 -0.87601 -0.00157 172 -0.90384 -0.90213 -0.00171 174 -0.88331 -0.88172 -0.00159 176 -0.85339 -0.85331 -0.00008 178 -0.87666 -0.87666 0.00000 180 -0.88057 -0.88099 0.00042 182 -0.81235 -0.80895 -0.00340 184 -0.74934 -0.75429 0.00495 186 -0.81760 -0.81491 -0.00268 188 -0.81691 -0.81856 0.00165 190 -0.81545 -0.81553 0.00008 192 -0.84476 -0.84414 -0.00062 194 -0.84335 -0.84492 0.00157 196 -0.79711 -0.79213 -0.00499 198 -0.75326 -0.75062 -0.00264 200 -0.76753 -0.76819 0.00066 202 -0.82909 -0.82652 -0.00257 204 -0.86627 -0.86492 -0.00135 206 -0.85826 -0.85780 -0.00046 208 -0.84523 -0.84529 0.00006 210 -0.84008 -0.83989 -0.00019 212 -0.83457 -0.83591 0.00134 214 -0.87488 -0.87379 -0.00109 216 -0.91573 -0.92021 0.00448 218 -0.88088 -0.87889 -0.00199 220 -0.80073 -0.80365 0.00292 222 -0.80266 -0.80117 -0.00149 224 -0.84458 -0.84711 0.00253 226 -0.81345 -0.81500 0.00156 228 -0.81330 -0.81133 -0.00197 230 -0.83541 -0.83605 0.00064 232 -0.82358 -0.82504 0.00146 234 -0.78850 -0.78670 -0.00180 236 -0.77721 -0.78004 0.00283 238 -0.83092 -0.83022 -0.00070 240 -0.89597 -0.89632 0.00035 242 -0.90503 -0.90726 0.00223 244 -0.86030 -0.86059 0.00029 246 -0.81431 -0.81554 0.00123 248 -0.79944 -0.80131 0.00186 250 -0.82986 -0.82881 -0.00105 252 -0.88497 -0.88401 -0.00097 254 -0.89157 -0.89117 -0.00040 256 -0.84211 -0.84110 -0.00100 258 -0.82668 -0.82706 0.00038 260 -0.84516 -0.84464 -0.00052 262 -0.82329 -0.82110 -0.00219 264 -0.79020 -0.79044 0.00024 266 -0.79693 -0.79703 0.00010 268 -0.81212 -0.81413 0.00201 270 -0.80679 -0.80812 0.00133 272 -0.79586 -0.79734 0.00147 274 -0.81656 -0.81797 0.00141 276 -0.87421 -0.87268 -0.00153 278 -0.90932 -0.91202 0.00270 280 -0.88857 -0.88963 0.00106 282 -0.82959 -0.82738 -0.00220 284 -0.78095 -0.78002 -0.00094 286 -0.77616 -0.77612 -0.00004 288 -0.81156 -0.80961 -0.00195 290 -0.83871 -0.83795 -0.00076 292 -0.83018 -0.83022 0.00004 294 -0.82388 -0.82267 -0.00121 296 -0.84144 -0.84043 -0.00101 298 -0.81749 -0.81666 -0.00082 300 -0.80153 -0.80186 0.00033 302 -0.79942 -0.79872 -0.00070 304 -0.81534 -0.81324 -0.00210 306 -0.82658 -0.82482 -0.00176 308 -0.82472 -0.82290 -0.00182 310 -0.82194 -0.82071 -0.00123 312 -0.83440 -0.83371 -0.00069 314 -0.85533 -0.85321 -0.00213 316 -0.85393 -0.85035 -0.00358 318 -0.81803 -0.81412 -0.00391 320 -0.76932 -0.76860 -0.00072 322 -0.74367 -0.74512 0.00146 324 -0.75229 -0.75314 0.00085 326 -0.77415 -0.77608 0.00193 328 -0.78795 -0.79140 0.00345 330 -0.79749 -0.79916 0.00167 332 -0.81254 -0.81177 -0.00077 334 -0.81162 -0.81392 0.00231 336 -0.81779 -0.82038 0.00259 338 -0.82585 -0.82722 0.00137 340 -0.83743 -0.83764 0.00021 342 -0.84676 -0.84716 0.00040 344 -0.84812 -0.84853 0.00041 346 -0.84109 -0.84075 -0.00034 348 -0.82934 -0.82933 -0.00002 350 -0.81634 -0.81822 0.00187 352 -0.80120 -0.80454 0.00334 354 -0.77964 -0.78404 0.00441 356 -0.75478 -0.76011 0.00534 358 -0.73940 -0.74318 0.00377 360 -0.74119 -0.74100 -0.00019 362 -0.75442 -0.75195 -0.00248 364 -0.76987 -0.76801 -0.00187 366 -0.78377 -0.78331 -0.00046 368 -0.79659 -0.79724 0.00065 370 -0.80754 -0.80932 0.00178 372 -0.82554 -0.82614 0.00060 374 -0.83288 -0.83436 0.00149 376 -0.83900 -0.84095 0.00195 378 -0.84286 -0.84487 0.00202 380 -0.84331 -0.84492 0.00161 382 -0.83966 -0.84044 0.00078 384 -0.83198 -0.83186 -0.00012 386 -0.82108 -0.82046 -0.00061 388 -0.80835 -0.80775 -0.00060 390 -0.79568 -0.79516 -0.00052 392 -0.78524 -0.78426 -0.00099 394 -0.77903 -0.77675 -0.00228 396 -0.77802 -0.77400 -0.00402 398 -0.78164 -0.77628 -0.00536 400 -0.78830 -0.78266 -0.00564 402 -0.79641 -0.79160 -0.00481 404 -0.80496 -0.80167 -0.00328 406 -0.81344 -0.81189 -0.00155 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.18897E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.260 and MAX DIFF: 0.18897E-02 0.56542E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.87196 -0.87168 -0.00028 4 -0.86157 -0.86100 -0.00057 6 -0.85357 -0.85281 -0.00076 8 -0.84932 -0.84846 -0.00086 10 -0.84941 -0.84856 -0.00084 12 -0.85333 -0.85266 -0.00068 14 -0.85988 -0.85947 -0.00041 16 -0.86771 -0.86755 -0.00016 18 -0.87588 -0.87586 -0.00001 20 -0.88391 -0.88393 0.00002 22 -0.89164 -0.89164 0.00001 24 -0.89876 -0.89880 0.00004 26 -0.90460 -0.90478 0.00017 28 -0.90815 -0.90852 0.00038 30 -0.90843 -0.90900 0.00057 32 -0.90499 -0.90562 0.00063 34 -0.89806 -0.89858 0.00052 36 -0.88850 -0.88874 0.00024 38 -0.86626 -0.86621 -0.00005 40 -0.84508 -0.84493 -0.00015 42 -0.82357 -0.82370 0.00014 44 -0.80788 -0.80834 0.00045 46 -0.80496 -0.80497 0.00000 48 -0.81530 -0.81474 -0.00056 50 -0.83304 -0.83275 -0.00029 52 -0.85189 -0.85220 0.00031 54 -0.86772 -0.86827 0.00056 56 -0.87867 -0.87915 0.00048 58 -0.88599 -0.88629 0.00030 60 -0.89337 -0.89338 0.00000 62 -0.90285 -0.90255 -0.00030 64 -0.91245 -0.91210 -0.00035 66 -0.91818 -0.91810 -0.00007 68 -0.91693 -0.91725 0.00031 70 -0.90813 -0.90858 0.00046 72 -0.89368 -0.89400 0.00031 74 -0.87600 -0.87607 0.00007 76 -0.85673 -0.85676 0.00004 78 -0.83183 -0.83168 -0.00015 80 -0.80205 -0.80249 0.00043 82 -0.78401 -0.78506 0.00105 84 -0.79055 -0.79084 0.00028 86 -0.81572 -0.81561 -0.00011 88 -0.84594 -0.84613 0.00019 90 -0.87343 -0.87352 0.00009 92 -0.89189 -0.89166 -0.00023 94 -0.89535 -0.89510 -0.00025 96 -0.88931 -0.88948 0.00017 98 -0.88782 -0.88797 0.00015 100 -0.89370 -0.89360 -0.00011 102 -0.90008 -0.89964 -0.00044 104 -0.90151 -0.90103 -0.00047 106 -0.89628 -0.89598 -0.00031 108 -0.88656 -0.88629 -0.00027 110 -0.87662 -0.87649 -0.00013 112 -0.87168 -0.87168 0.00000 114 -0.86100 -0.86091 -0.00009 116 -0.83391 -0.83342 -0.00049 118 -0.80616 -0.80543 -0.00072 120 -0.79736 -0.79701 -0.00035 122 -0.81510 -0.81495 -0.00015 124 -0.84400 -0.84422 0.00022 126 -0.87318 -0.87303 -0.00015 128 -0.90185 -0.90163 -0.00021 130 -0.91629 -0.91604 -0.00024 132 -0.90462 -0.90416 -0.00046 134 -0.88748 -0.88762 0.00014 136 -0.88633 -0.88651 0.00018 138 -0.88844 -0.88869 0.00025 140 -0.88141 -0.88181 0.00040 142 -0.86991 -0.87022 0.00031 144 -0.86103 -0.86112 0.00009 146 -0.86160 -0.86168 0.00008 148 -0.86995 -0.86994 -0.00001 150 -0.87298 -0.87298 0.00000 152 -0.86391 -0.86436 0.00044 154 -0.84636 -0.84675 0.00039 156 -0.83143 -0.83121 -0.00022 158 -0.83389 -0.83386 -0.00003 160 -0.85338 -0.85328 -0.00010 162 -0.86877 -0.86875 -0.00002 164 -0.88535 -0.88525 -0.00010 166 -0.90817 -0.90890 0.00073 168 -0.91133 -0.91152 0.00018 170 -0.89289 -0.89291 0.00002 172 -0.89124 -0.89129 0.00004 174 -0.90300 -0.90264 -0.00036 176 -0.89188 -0.89190 0.00003 178 -0.85943 -0.85961 0.00018 180 -0.83124 -0.83114 -0.00010 182 -0.82647 -0.82660 0.00012 184 -0.84811 -0.84801 -0.00010 186 -0.86162 -0.86207 0.00045 188 -0.87784 -0.87755 -0.00029 190 -0.88248 -0.88259 0.00011 192 -0.87507 -0.87532 0.00025 194 -0.86161 -0.86212 0.00051 196 -0.86521 -0.86543 0.00022 198 -0.87246 -0.87242 -0.00004 200 -0.86544 -0.86551 0.00007 202 -0.86811 -0.86805 -0.00006 204 -0.88180 -0.88164 -0.00016 206 -0.88117 -0.88128 0.00011 208 -0.88494 -0.88520 0.00027 210 -0.91035 -0.90978 -0.00057 212 -0.91495 -0.91539 0.00044 214 -0.87680 -0.87645 -0.00035 216 -0.82277 -0.82206 -0.00071 218 -0.79337 -0.79352 0.00015 220 -0.80952 -0.80923 -0.00028 222 -0.84682 -0.84708 0.00026 224 -0.88084 -0.88078 -0.00005 226 -0.90900 -0.90822 -0.00078 228 -0.91799 -0.91792 -0.00007 230 -0.89926 -0.89879 -0.00046 232 -0.87720 -0.87696 -0.00024 234 -0.87163 -0.87169 0.00006 236 -0.85771 -0.85757 -0.00014 238 -0.83283 -0.83286 0.00002 240 -0.82886 -0.82853 -0.00033 242 -0.84316 -0.84247 -0.00069 244 -0.86061 -0.86111 0.00050 246 -0.89055 -0.89031 -0.00024 248 -0.91166 -0.91187 0.00022 250 -0.89203 -0.89246 0.00044 252 -0.84000 -0.83953 -0.00046 254 -0.79270 -0.79390 0.00120 256 -0.78873 -0.78877 0.00004 258 -0.82276 -0.82239 -0.00036 260 -0.87481 -0.87506 0.00025 262 -0.91439 -0.91423 -0.00016 264 -0.93940 -0.94029 0.00089 266 -0.93296 -0.93331 0.00035 268 -0.90129 -0.90053 -0.00076 270 -0.87266 -0.87296 0.00030 272 -0.85161 -0.85184 0.00023 274 -0.82111 -0.82054 -0.00057 276 -0.79374 -0.79485 0.00111 278 -0.79789 -0.79808 0.00019 280 -0.82424 -0.82397 -0.00027 282 -0.85674 -0.85692 0.00018 284 -0.88378 -0.88351 -0.00027 286 -0.88615 -0.88611 -0.00004 288 -0.86049 -0.86044 -0.00005 290 -0.82585 -0.82596 0.00011 292 -0.80909 -0.80874 -0.00036 294 -0.82193 -0.82135 -0.00058 296 -0.85488 -0.85519 0.00030 298 -0.89754 -0.89731 -0.00022 300 -0.92470 -0.92459 -0.00011 302 -0.93291 -0.93333 0.00042 304 -0.91596 -0.91586 -0.00010 306 -0.88516 -0.88532 0.00016 308 -0.85494 -0.85552 0.00058 310 -0.82564 -0.82517 -0.00046 312 -0.79707 -0.79663 -0.00044 314 -0.78493 -0.78539 0.00046 316 -0.79905 -0.79907 0.00002 318 -0.82733 -0.82746 0.00013 320 -0.85481 -0.85498 0.00017 322 -0.87052 -0.87045 -0.00007 324 -0.87012 -0.87015 0.00003 326 -0.85916 -0.85917 0.00002 328 -0.84815 -0.84783 -0.00031 330 -0.84584 -0.84583 -0.00001 332 -0.85712 -0.85781 0.00070 334 -0.88087 -0.88060 -0.00027 336 -0.89367 -0.89289 -0.00079 338 -0.90192 -0.90118 -0.00074 340 -0.89898 -0.89862 -0.00036 342 -0.88458 -0.88462 0.00005 344 -0.86372 -0.86402 0.00030 346 -0.84158 -0.84161 0.00003 348 -0.82181 -0.82135 -0.00046 350 -0.80958 -0.80908 -0.00050 352 -0.81027 -0.80993 -0.00034 354 -0.82323 -0.82301 -0.00022 356 -0.84169 -0.84162 -0.00007 358 -0.85836 -0.85832 -0.00004 360 -0.86887 -0.86881 -0.00006 362 -0.87254 -0.87251 -0.00003 364 -0.87143 -0.87142 -0.00001 366 -0.86891 -0.86901 0.00010 368 -0.86908 -0.86933 0.00026 370 -0.87535 -0.87537 0.00002 372 -0.87395 -0.87392 -0.00003 374 -0.87438 -0.87440 0.00002 376 -0.87292 -0.87308 0.00016 378 -0.86885 -0.86921 0.00035 380 -0.86246 -0.86296 0.00050 382 -0.85490 -0.85543 0.00054 384 -0.84781 -0.84827 0.00046 386 -0.84290 -0.84323 0.00033 388 -0.84141 -0.84162 0.00021 390 -0.84368 -0.84381 0.00013 392 -0.84891 -0.84900 0.00009 394 -0.85550 -0.85558 0.00007 396 -0.86180 -0.86187 0.00007 398 -0.86664 -0.86671 0.00007 400 -0.86961 -0.86968 0.00008 402 -0.87102 -0.87110 0.00008 404 -0.87165 -0.87172 0.00006 406 -0.87234 -0.87237 0.00002 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.36003E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.000 and MAX DIFF: 0.36003E-03 0.11982E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.84013E+00 0.00000E+00 -0.84013E+00 0.00000E+00 0 0 1 -0.75721E-17 0.27247E-17 -0.75721E-17 0.27247E-17 0 0 2 0.70889E-02 0.13706E-17 0.70889E-02 0.13706E-17 0 0 3 -0.45291E-17 0.83111E-18 -0.45291E-17 0.83111E-18 0 0 4 -0.54082E-02 0.17133E-17 -0.54082E-02 0.17133E-17 0 0 5 -0.15215E-17 0.13714E-17 -0.15215E-17 0.13714E-17 0 0 6 0.43073E-03 0.16353E-16 0.43073E-03 0.16353E-16 0 0 7 0.27515E-18 -0.23006E-17 0.27515E-18 -0.23006E-17 0 0 8 0.28735E-03 -0.15608E-16 0.28735E-03 -0.15608E-16 0 0 9 -0.73101E-17 -0.10093E-17 -0.73101E-17 -0.10093E-17 0 0 10 0.10658E-03 -0.10639E-16 0.10658E-03 -0.10639E-16 0 0 11 0.30331E-17 0.18143E-17 0.30331E-17 0.18143E-17 0 0 12 0.12755E-03 -0.16928E-16 0.12755E-03 -0.16928E-16 0 0 13 -0.11372E-16 -0.85907E-17 -0.11372E-16 -0.85907E-17 0 0 14 -0.60973E-04 -0.12728E-17 -0.60973E-04 -0.12728E-17 0 0 15 -0.87496E-17 0.16056E-17 -0.87496E-17 0.16056E-17 0 0 16 -0.33015E-05 0.46191E-17 -0.33015E-05 0.46191E-17 0 0 17 -0.70146E-17 0.16069E-17 -0.70146E-17 0.16069E-17 0 0 18 -0.27707E-04 0.00000E+00 -0.27707E-04 0.00000E+00 0 0 19 0.14384E-17 -0.80136E-17 0.14384E-17 -0.80136E-17 0 0 20 -0.31194E-05 -0.27413E-17 -0.31194E-05 -0.27413E-17 0 0 21 -0.27810E-17 -0.50516E-17 -0.27810E-17 -0.50516E-17 0 0 22 0.31085E-04 -0.99753E-17 0.31085E-04 -0.99753E-17 0 0 23 0.64830E-18 -0.45901E-17 0.64830E-18 -0.45901E-17 0 0 24 -0.80415E-05 -0.25343E-16 -0.80415E-05 -0.25343E-16 0 0 25 0.12222E-16 -0.46925E-17 0.12222E-16 -0.46925E-17 0 0 26 -0.16583E-04 -0.68844E-17 -0.16583E-04 -0.68844E-17 0 0 27 -0.73101E-17 -0.58827E-17 -0.73101E-17 -0.58827E-17 0 0 28 0.12717E-04 -0.11287E-16 0.12717E-04 -0.11287E-16 0 0 29 0.53810E-17 0.58987E-17 0.53810E-17 0.58987E-17 0 0 30 0.89155E-05 0.79764E-17 0.89155E-05 0.79764E-17 0 0 31 -0.58686E-17 0.65298E-17 -0.58686E-17 0.65298E-17 0 0 32 -0.15513E-04 0.21014E-17 -0.15513E-04 0.21014E-17 0 0 33 0.14395E-17 0.26149E-17 0.14395E-17 0.26149E-17 0 0 34 -0.30879E-05 0.21568E-17 -0.30879E-05 0.21568E-17 0 0 35 -0.42692E-17 0.48788E-17 -0.42692E-17 0.48788E-17 0 0 36 0.16664E-04 0.00000E+00 0.16664E-04 0.00000E+00 0 0 37 -0.42692E-17 -0.48788E-17 -0.42692E-17 -0.48788E-17 0 0 38 -0.30879E-05 -0.22844E-17 -0.30879E-05 -0.22844E-17 0 0 39 0.14395E-17 -0.26149E-17 0.14395E-17 -0.26149E-17 0 0 40 -0.15513E-04 -0.21702E-17 -0.15513E-04 -0.21702E-17 0 0 41 -0.58686E-17 -0.65298E-17 -0.58686E-17 -0.65298E-17 0 0 42 0.89155E-05 -0.79669E-17 0.89155E-05 -0.79669E-17 0 0 43 0.53810E-17 -0.58987E-17 0.53810E-17 -0.58987E-17 0 0 44 0.12717E-04 0.10977E-16 0.12717E-04 0.10977E-16 0 0 45 -0.73101E-17 0.58827E-17 -0.73101E-17 0.58827E-17 0 0 46 -0.16583E-04 0.66078E-17 -0.16583E-04 0.66078E-17 0 0 47 0.12222E-16 0.46925E-17 0.12222E-16 0.46925E-17 0 0 48 -0.80415E-05 0.25371E-16 -0.80415E-05 0.25371E-16 0 0 49 0.64830E-18 0.45901E-17 0.64830E-18 0.45901E-17 0 0 50 0.31085E-04 0.96923E-17 0.31085E-04 0.96923E-17 0 0 51 -0.27810E-17 0.50516E-17 -0.27810E-17 0.50516E-17 0 0 52 -0.31194E-05 0.40099E-17 -0.31194E-05 0.40099E-17 0 0 53 0.14384E-17 0.80136E-17 0.14384E-17 0.80136E-17 0 0 54 -0.27707E-04 0.00000E+00 -0.27707E-04 0.00000E+00 0 0 55 -0.70146E-17 -0.16069E-17 -0.70146E-17 -0.16069E-17 0 0 56 -0.33015E-05 -0.45688E-17 -0.33015E-05 -0.45688E-17 0 0 57 -0.87496E-17 -0.16056E-17 -0.87496E-17 -0.16056E-17 0 0 58 -0.60973E-04 0.68532E-18 -0.60973E-04 0.68532E-18 0 0 59 -0.11372E-16 0.85907E-17 -0.11372E-16 0.85907E-17 0 0 60 0.12755E-03 0.16957E-16 0.12755E-03 0.16957E-16 0 0 61 0.30331E-17 -0.18143E-17 0.30331E-17 -0.18143E-17 0 0 62 0.10658E-03 0.92968E-17 0.10658E-03 0.92968E-17 0 0 63 -0.73101E-17 0.10093E-17 -0.73101E-17 0.10093E-17 0 0 64 0.28735E-03 0.17554E-16 0.28735E-03 0.17554E-16 0 0 65 0.27515E-18 0.23006E-17 0.27515E-18 0.23006E-17 0 0 66 0.43073E-03 -0.16419E-16 0.43073E-03 -0.16419E-16 0 0 67 -0.15215E-17 -0.13714E-17 -0.15215E-17 -0.13714E-17 0 0 68 -0.54082E-02 -0.78271E-19 -0.54082E-02 -0.78271E-19 0 0 69 -0.45291E-17 -0.83111E-18 -0.45291E-17 -0.83111E-18 0 0 70 0.70889E-02 -0.32746E-17 0.70889E-02 -0.32746E-17 0 0 71 -0.75721E-17 -0.27247E-17 -0.75721E-17 -0.27247E-17 v-mean, v0,u0 (1.891502427145645E-002,-7.216135656550539E-018) (6.759032733692058E-003,-7.216135656550539E-018) (284.627769392344,0.000000000000000E+000) (-1.215599153776440E-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 : -527.739263 1874.851488 SPHERE CHARGE L= 1 : 0.000816 0.000695 SPHERE CHARGE L= 2 : 0.000289 0.000160 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001144 0.001016 SPHERE CHARGE L= 3 : 0.000774 0.000827 SPHERE CHARGE L= 4 : 0.000049 -0.003275 SPHERE CHARGE L= 4 : 0.000034 0.000010 SPHERE CHARGE L= 4 : 0.000135 -0.002059 SPHERE CHARGE L= 5 : 0.000417 0.000533 SPHERE CHARGE L= 5 : 0.000000 -0.000001 SPHERE CHARGE L= 5 : 0.000047 0.000051 SPHERE CHARGE L= 6 : 0.000014 0.000022 SPHERE CHARGE L= 6 : 0.000048 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= -527.735466 SPHERE= 2 Fe1 L= 0 : -527.739263 1874.851488 SPHERE CHARGE L= 1 : 0.000816 0.000695 SPHERE CHARGE L= 2 : 0.000289 0.000160 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001144 0.001016 SPHERE CHARGE L= 3 : 0.000774 0.000827 SPHERE CHARGE L= 4 : 0.000049 -0.003275 SPHERE CHARGE L= 4 : 0.000034 0.000010 SPHERE CHARGE L= 4 : 0.000135 -0.002059 SPHERE CHARGE L= 5 : 0.000417 0.000533 SPHERE CHARGE L= 5 : 0.000000 -0.000001 SPHERE CHARGE L= 5 : 0.000047 0.000051 SPHERE CHARGE L= 6 : 0.000014 0.000022 SPHERE CHARGE L= 6 : 0.000048 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= -527.735466 SPHERE= 3 Fe1 L= 0 : -527.739263 1874.851488 SPHERE CHARGE L= 1 : 0.000816 0.000695 SPHERE CHARGE L= 2 : 0.000289 0.000160 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001144 0.001016 SPHERE CHARGE L= 3 : 0.000774 0.000827 SPHERE CHARGE L= 4 : 0.000049 -0.003275 SPHERE CHARGE L= 4 : 0.000034 0.000010 SPHERE CHARGE L= 4 : 0.000135 -0.002059 SPHERE CHARGE L= 5 : 0.000417 0.000533 SPHERE CHARGE L= 5 : 0.000000 -0.000001 SPHERE CHARGE L= 5 : 0.000047 0.000051 SPHERE CHARGE L= 6 : 0.000014 0.000022 SPHERE CHARGE L= 6 : 0.000048 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= -527.735466 SPHERE= 4 Fe1 L= 0 : -527.739263 1874.851488 SPHERE CHARGE L= 1 : 0.000816 0.000695 SPHERE CHARGE L= 2 : 0.000289 0.000160 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001144 0.001016 SPHERE CHARGE L= 3 : 0.000774 0.000827 SPHERE CHARGE L= 4 : 0.000049 -0.003275 SPHERE CHARGE L= 4 : 0.000034 0.000010 SPHERE CHARGE L= 4 : 0.000135 -0.002059 SPHERE CHARGE L= 5 : 0.000417 0.000533 SPHERE CHARGE L= 5 : 0.000000 -0.000001 SPHERE CHARGE L= 5 : 0.000047 0.000051 SPHERE CHARGE L= 6 : 0.000014 0.000022 SPHERE CHARGE L= 6 : 0.000048 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= -527.735466 SPHERE= 5 Si2 L= 0 : -125.107219 391.689510 SPHERE CHARGE L= 1 : -0.000042 -0.000186 SPHERE CHARGE L= 2 : 0.000416 -0.000961 SPHERE CHARGE L= 3 : 0.000106 -0.000016 SPHERE CHARGE L= 3 : 0.000131 -0.000585 SPHERE CHARGE L= 3 : 0.000036 -0.000113 SPHERE CHARGE L= 4 : 0.000000 -0.000022 SPHERE CHARGE L= 4 : 0.000006 0.000008 SPHERE CHARGE L= 4 : 0.000004 0.000002 SPHERE CHARGE L= 5 : 0.000031 0.000042 SPHERE CHARGE L= 5 : 0.000007 0.000012 SPHERE CHARGE L= 5 : 0.000003 0.000000 SPHERE CHARGE L= 6 : 0.000002 0.000002 SPHERE CHARGE L= 6 : 0.000008 0.000009 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -125.106511 SPHERE= 6 Si2 L= 0 : -125.107219 391.689510 SPHERE CHARGE L= 1 : -0.000042 -0.000186 SPHERE CHARGE L= 2 : 0.000416 -0.000961 SPHERE CHARGE L= 3 : 0.000106 -0.000016 SPHERE CHARGE L= 3 : 0.000131 -0.000585 SPHERE CHARGE L= 3 : 0.000036 -0.000113 SPHERE CHARGE L= 4 : 0.000000 -0.000022 SPHERE CHARGE L= 4 : 0.000006 0.000008 SPHERE CHARGE L= 4 : 0.000004 0.000002 SPHERE CHARGE L= 5 : 0.000031 0.000042 SPHERE CHARGE L= 5 : 0.000007 0.000012 SPHERE CHARGE L= 5 : 0.000003 0.000000 SPHERE CHARGE L= 6 : 0.000002 0.000002 SPHERE CHARGE L= 6 : 0.000008 0.000009 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -125.106511 SPHERE= 7 Si2 L= 0 : -125.107219 391.689510 SPHERE CHARGE L= 1 : -0.000042 -0.000186 SPHERE CHARGE L= 2 : 0.000416 -0.000961 SPHERE CHARGE L= 3 : 0.000106 -0.000016 SPHERE CHARGE L= 3 : 0.000131 -0.000585 SPHERE CHARGE L= 3 : 0.000036 -0.000113 SPHERE CHARGE L= 4 : 0.000000 -0.000022 SPHERE CHARGE L= 4 : 0.000006 0.000008 SPHERE CHARGE L= 4 : 0.000004 0.000002 SPHERE CHARGE L= 5 : 0.000031 0.000042 SPHERE CHARGE L= 5 : 0.000007 0.000012 SPHERE CHARGE L= 5 : 0.000003 0.000000 SPHERE CHARGE L= 6 : 0.000002 0.000002 SPHERE CHARGE L= 6 : 0.000008 0.000009 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -125.106511 SPHERE= 8 Si2 L= 0 : -125.107219 391.689510 SPHERE CHARGE L= 1 : -0.000042 -0.000186 SPHERE CHARGE L= 2 : 0.000416 -0.000961 SPHERE CHARGE L= 3 : 0.000106 -0.000016 SPHERE CHARGE L= 3 : 0.000131 -0.000585 SPHERE CHARGE L= 3 : 0.000036 -0.000113 SPHERE CHARGE L= 4 : 0.000000 -0.000022 SPHERE CHARGE L= 4 : 0.000006 0.000008 SPHERE CHARGE L= 4 : 0.000004 0.000002 SPHERE CHARGE L= 5 : 0.000031 0.000042 SPHERE CHARGE L= 5 : 0.000007 0.000012 SPHERE CHARGE L= 5 : 0.000003 0.000000 SPHERE CHARGE L= 6 : 0.000002 0.000002 SPHERE CHARGE L= 6 : 0.000008 0.000009 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -125.106511 PLANE WAVE CONTRIBUTION TOTAL= -0.961904 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -39.895001 SPHERE 2 Si2 = -35.669757 -------------------------------------------------------------------------------- TOTAL VALUE = -2687.894572 (H) :DEN : DENSITY INTEGRALS = -5375.789145 :DEN : DENSITY INTEGRALS = -5375.789145 (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 -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96512 -0.82472 v5,v5c,v5x 0.14040 0.96512 -0.82472 =====>>> 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 48. 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