-------------------------------------------------- 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 = 41 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 = 0.285200109 0.000000000 L= 1 M= 0 SPHERE MM = 0.063014470 0.000000000 L= 2 M= 0 SPHERE MM = -0.053835662 0.000000000 L= 3 M= 0 SPHERE MM = 0.021006553 0.000000000 L= 3 M= 3 SPHERE MM = 0.185849315 0.144247753 L= 4 M= 0 SPHERE MM = -0.327344003 0.000000000 L= 4 M= 3 SPHERE MM = -0.054747114 -0.235521564 L= 5 M= 0 SPHERE MM = 0.555087381 0.000000000 L= 5 M= 3 SPHERE MM = -0.009497882 -0.145360162 L= 6 M= 0 SPHERE MM = -0.175542290 0.000000000 L= 6 M= 3 SPHERE MM = 0.253477792 0.029501960 L= 6 M= 6 SPHERE MM = -0.044658438 -0.145344448 L= 3 M=-3 SPHERE MM = -0.185849315 0.144247753 L= 4 M=-3 SPHERE MM = 0.054747114 -0.235521564 L= 5 M=-3 SPHERE MM = 0.009497882 -0.145360162 L= 6 M=-3 SPHERE MM = -0.253477792 0.029501960 L= 6 M=-6 SPHERE MM = -0.044658438 0.145344448 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.364 0.864 0.636 L= 0 M= 0 SPHERE MM = 0.610123057 0.000000000 L= 1 M= 0 SPHERE MM = 0.014936804 0.000000000 L= 2 M= 0 SPHERE MM = -0.101754652 0.000000000 L= 3 M= 0 SPHERE MM = -0.063515389 0.000000000 L= 3 M= 3 SPHERE MM = -0.084072286 -0.039042313 L= 4 M= 0 SPHERE MM = 0.031445903 0.000000000 L= 4 M= 3 SPHERE MM = 0.011222969 -0.011150971 L= 5 M= 0 SPHERE MM = -0.068050489 0.000000000 L= 5 M= 3 SPHERE MM = -0.020631414 0.021659854 L= 6 M= 0 SPHERE MM = -0.037480953 0.000000000 L= 6 M= 3 SPHERE MM = 0.047246151 -0.004372810 L= 6 M= 6 SPHERE MM = -0.006336354 -0.003464473 L= 3 M=-3 SPHERE MM = 0.084072286 -0.039042313 L= 4 M=-3 SPHERE MM = -0.011222969 -0.011150971 L= 5 M=-3 SPHERE MM = 0.020631414 0.021659854 L= 6 M=-3 SPHERE MM = -0.047246151 -0.004372810 L= 6 M=-6 SPHERE MM = -0.006336354 0.003464473 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.764197083 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.063751340 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.067746240 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.020333695 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.180019702 -0.141380445 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.207590361 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.061385441 0.168994136 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.532119312 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.006400882 0.139145828 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.170829997 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.245588832 -0.028109996 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.041828162 0.141345627 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.180019702 -0.141380445 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.061385441 0.168994136 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.006400882 0.139145828 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.245588832 -0.028109996 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.041828162 -0.141345627 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.585326795 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.016171206 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.103956731 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.062651303 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.084391519 0.038885511 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.031973603 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.010715527 0.011270994 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.066419544 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.019914005 -0.021518881 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.037389885 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.047166377 0.004265020 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.006373805 0.003475062 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.084391519 0.038885511 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.010715527 0.011270994 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.019914005 -0.021518881 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.047166377 0.004265020 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.006373805 -0.003475062 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.049397193 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.000736871 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.013910578 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.000672858 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.005829614 0.002867308 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.119753642 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.006638328 -0.066527428 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.022968069 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.003097000 -0.006214335 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.004712293 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.007888960 0.001391964 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.002830276 -0.003998821 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.005829614 0.002867308 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.006638328 -0.066527428 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.003097000 -0.006214335 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.007888960 0.001391964 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.002830276 0.003998821 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.195449852 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.001234403 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.002202079 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.000864086 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.000319234 -0.000156802 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000527700 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.000507441 0.000120023 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.001630946 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.000717409 0.000140973 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000091068 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.000079774 -0.000107790 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = 0.000037452 0.000010590 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.000319234 -0.000156802 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.000507441 0.000120023 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.000717409 0.000140973 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.000079774 -0.000107790 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = 0.000037452 -0.000010590 1 ---------------------------------------- C O N V E R G E N C E PARAMETERS ---------------------------------------- CONVERGENCE PARAMETER FOR PSEUDOCHARGE: NCON= 9 MAXIMAL VALUE OF RMT(JATOM)*ABSK(NKK) : RK =27.07096 amass, r0: 55.7999992370605 8.665567264601546E-005 nuc: 1 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64195E+00 :EFG001: EFG = 2.87954 *10**21 V / m**2 V20 TOT/SRF= 2.49375 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 -1.43977 0.00000 0.00000 -1.43977 0.00000 0.00000 0.00000 -1.43977 0.00000 0.00000 -1.43977 0.00000 0.00000 0.00000 2.87954 0.00000 0.00000 2.87954 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 = 0.38506E+00 :EFG002: EFG = -3.06962 *10**21 V / m**2 V20 TOT/SRF= -2.65837 0.05535 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 1.53481 0.00000 0.00000 1.53481 0.00000 0.00000 0.00000 1.53481 0.00000 0.00000 1.53481 0.00000 0.00000 0.00000 -3.06962 0.00000 0.00000 -3.06962 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 -0.89905 0.00078 14 -0.88940 -0.88938 -0.00002 16 -0.87797 -0.87735 -0.00061 18 -0.86716 -0.86643 -0.00073 20 -0.85928 -0.85875 -0.00052 22 -0.85438 -0.85419 -0.00019 24 -0.85070 -0.85089 0.00019 26 -0.84650 -0.84705 0.00055 28 -0.84163 -0.84244 0.00081 30 -0.83757 -0.83838 0.00081 32 -0.83633 -0.83672 0.00039 34 -0.83937 -0.83893 -0.00044 36 -0.84713 -0.84577 -0.00136 38 -0.81927 -0.81694 -0.00234 40 -0.84748 -0.84498 -0.00250 42 -0.87780 -0.87652 -0.00128 44 -0.90212 -0.90330 0.00117 46 -0.91444 -0.91815 0.00370 48 -0.91255 -0.91687 0.00431 50 -0.89770 -0.90028 0.00258 52 -0.87447 -0.87509 0.00063 54 -0.85296 -0.85324 0.00028 56 -0.84649 -0.84666 0.00017 58 -0.85814 -0.85743 -0.00070 60 -0.87400 -0.87261 -0.00139 62 -0.87555 -0.87427 -0.00128 64 -0.85808 -0.85743 -0.00066 66 -0.83219 -0.83314 0.00095 68 -0.81107 -0.81308 0.00201 70 -0.79902 -0.80047 0.00145 72 -0.79705 -0.79699 -0.00005 74 -0.80847 -0.80673 -0.00174 76 -0.78348 -0.78453 0.00105 78 -0.81751 -0.81860 0.00108 80 -0.85159 -0.85044 -0.00115 82 -0.87298 -0.87092 -0.00206 84 -0.87539 -0.87287 -0.00252 86 -0.86305 -0.85986 -0.00319 88 -0.84311 -0.84069 -0.00242 90 -0.82430 -0.82419 -0.00012 92 -0.82274 -0.82410 0.00136 94 -0.85475 -0.85361 -0.00114 96 -0.90493 -0.90325 -0.00168 98 -0.93057 -0.93257 0.00200 100 -0.91110 -0.91027 -0.00082 102 -0.86089 -0.85924 -0.00165 104 -0.82035 -0.82173 0.00138 106 -0.79765 -0.79837 0.00072 108 -0.77287 -0.77244 -0.00043 110 -0.75681 -0.75725 0.00045 112 -0.75037 -0.74931 -0.00106 114 -0.77637 -0.77856 0.00219 116 -0.80352 -0.80549 0.00197 118 -0.82812 -0.82750 -0.00061 120 -0.82394 -0.82505 0.00111 122 -0.79680 -0.79837 0.00157 124 -0.77821 -0.77741 -0.00080 126 -0.77939 -0.77762 -0.00177 128 -0.79321 -0.79424 0.00103 130 -0.82514 -0.82630 0.00115 132 -0.88224 -0.88041 -0.00183 134 -0.93476 -0.93768 0.00292 136 -0.93846 -0.94219 0.00373 138 -0.88847 -0.88633 -0.00214 140 -0.84337 -0.84369 0.00032 142 -0.83707 -0.83748 0.00040 144 -0.81026 -0.80747 -0.00279 146 -0.75281 -0.75391 0.00110 148 -0.73833 -0.73916 0.00083 150 -0.78637 -0.78208 -0.00429 152 -0.79620 -0.79726 0.00106 154 -0.82198 -0.82028 -0.00170 156 -0.83563 -0.83530 -0.00033 158 -0.80051 -0.80161 0.00110 160 -0.74825 -0.75183 0.00358 162 -0.73847 -0.74062 0.00215 164 -0.77193 -0.77196 0.00002 166 -0.81264 -0.81377 0.00113 168 -0.84302 -0.84393 0.00090 170 -0.87768 -0.87611 -0.00157 172 -0.90395 -0.90225 -0.00171 174 -0.88344 -0.88187 -0.00157 176 -0.85356 -0.85344 -0.00012 178 -0.87690 -0.87690 0.00000 180 -0.88096 -0.88142 0.00046 182 -0.81283 -0.80940 -0.00343 184 -0.74969 -0.75464 0.00495 186 -0.81784 -0.81518 -0.00266 188 -0.81709 -0.81877 0.00168 190 -0.81549 -0.81557 0.00007 192 -0.84469 -0.84406 -0.00063 194 -0.84345 -0.84502 0.00157 196 -0.79742 -0.79245 -0.00497 198 -0.75356 -0.75090 -0.00266 200 -0.76771 -0.76838 0.00068 202 -0.82935 -0.82680 -0.00255 204 -0.86658 -0.86525 -0.00133 206 -0.85846 -0.85797 -0.00049 208 -0.84532 -0.84537 0.00005 210 -0.84022 -0.84006 -0.00015 212 -0.83484 -0.83618 0.00134 214 -0.87518 -0.87409 -0.00109 216 -0.91618 -0.92065 0.00447 218 -0.88141 -0.87943 -0.00198 220 -0.80121 -0.80410 0.00289 222 -0.80295 -0.80147 -0.00148 224 -0.84465 -0.84717 0.00251 226 -0.81354 -0.81510 0.00156 228 -0.81335 -0.81137 -0.00198 230 -0.83548 -0.83609 0.00061 232 -0.82375 -0.82524 0.00149 234 -0.78881 -0.78700 -0.00181 236 -0.77746 -0.78025 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 0.00032 246 -0.81451 -0.81572 0.00121 248 -0.79975 -0.80159 0.00183 250 -0.83015 -0.82914 -0.00101 252 -0.88532 -0.88433 -0.00099 254 -0.89196 -0.89153 -0.00043 256 -0.84243 -0.84144 -0.00099 258 -0.82686 -0.82723 0.00037 260 -0.84510 -0.84456 -0.00054 262 -0.82334 -0.82113 -0.00221 264 -0.79031 -0.79057 0.00027 266 -0.79702 -0.79714 0.00012 268 -0.81221 -0.81423 0.00201 270 -0.80692 -0.80826 0.00134 272 -0.79602 -0.79747 0.00145 274 -0.81667 -0.81812 0.00144 276 -0.87451 -0.87298 -0.00154 278 -0.90981 -0.91251 0.00270 280 -0.88900 -0.89009 0.00109 282 -0.82985 -0.82768 -0.00217 284 -0.78123 -0.78024 -0.00099 286 -0.77641 -0.77636 -0.00005 288 -0.81177 -0.80984 -0.00193 290 -0.83890 -0.83815 -0.00075 292 -0.83031 -0.83038 0.00007 294 -0.82394 -0.82273 -0.00120 296 -0.84136 -0.84036 -0.00100 298 -0.81752 -0.81668 -0.00084 300 -0.80161 -0.80195 0.00035 302 -0.79951 -0.79882 -0.00068 304 -0.81539 -0.81327 -0.00212 306 -0.82656 -0.82478 -0.00177 308 -0.82466 -0.82287 -0.00179 310 -0.82198 -0.82076 -0.00122 312 -0.83460 -0.83393 -0.00067 314 -0.85577 -0.85365 -0.00212 316 -0.85449 -0.85090 -0.00359 318 -0.81849 -0.81456 -0.00392 320 -0.76960 -0.76888 -0.00072 322 -0.74384 -0.74532 0.00148 324 -0.75246 -0.75333 0.00086 326 -0.77435 -0.77627 0.00192 328 -0.78815 -0.79158 0.00343 330 -0.79764 -0.79928 0.00165 332 -0.81256 -0.81181 -0.00075 334 -0.81175 -0.81407 0.00232 336 -0.81791 -0.82050 0.00259 338 -0.82594 -0.82730 0.00136 340 -0.83748 -0.83766 0.00018 342 -0.84674 -0.84711 0.00037 344 -0.84807 -0.84847 0.00040 346 -0.84109 -0.84075 -0.00034 348 -0.82949 -0.82946 -0.00003 350 -0.81666 -0.81852 0.00186 352 -0.80164 -0.80496 0.00332 354 -0.78011 -0.78448 0.00437 356 -0.75516 -0.76049 0.00533 358 -0.73968 -0.74348 0.00380 360 -0.74144 -0.74127 -0.00017 362 -0.75473 -0.75223 -0.00250 364 -0.77022 -0.76831 -0.00191 366 -0.78408 -0.78359 -0.00049 368 -0.79683 -0.79747 0.00065 370 -0.80770 -0.80950 0.00180 372 -0.82573 -0.82636 0.00063 374 -0.83303 -0.83454 0.00151 376 -0.83912 -0.84108 0.00196 378 -0.84296 -0.84498 0.00202 380 -0.84341 -0.84502 0.00161 382 -0.83978 -0.84056 0.00078 384 -0.83214 -0.83203 -0.00012 386 -0.82130 -0.82069 -0.00061 388 -0.80863 -0.80803 -0.00059 390 -0.79599 -0.79549 -0.00051 392 -0.78557 -0.78460 -0.00097 394 -0.77936 -0.77710 -0.00227 396 -0.77835 -0.77434 -0.00401 398 -0.78197 -0.77662 -0.00536 400 -0.78863 -0.78299 -0.00564 402 -0.79673 -0.79193 -0.00480 404 -0.80524 -0.80198 -0.00326 406 -0.81368 -0.81216 -0.00152 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.18865E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.260 and MAX DIFF: 0.18865E-02 0.56475E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.87235 -0.87207 -0.00028 4 -0.86194 -0.86137 -0.00057 6 -0.85390 -0.85314 -0.00076 8 -0.84962 -0.84876 -0.00086 10 -0.84968 -0.84884 -0.00084 12 -0.85359 -0.85291 -0.00068 14 -0.86012 -0.85971 -0.00041 16 -0.86794 -0.86779 -0.00016 18 -0.87612 -0.87610 -0.00002 20 -0.88417 -0.88418 0.00002 22 -0.89191 -0.89192 0.00000 24 -0.89907 -0.89911 0.00004 26 -0.90495 -0.90512 0.00017 28 -0.90853 -0.90891 0.00038 30 -0.90884 -0.90942 0.00058 32 -0.90541 -0.90605 0.00064 34 -0.89848 -0.89901 0.00053 36 -0.88892 -0.88917 0.00025 38 -0.86662 -0.86656 -0.00005 40 -0.84541 -0.84525 -0.00016 42 -0.82385 -0.82399 0.00013 44 -0.80812 -0.80857 0.00045 46 -0.80514 -0.80514 0.00000 48 -0.81543 -0.81487 -0.00056 50 -0.83316 -0.83287 -0.00029 52 -0.85201 -0.85232 0.00031 54 -0.86784 -0.86840 0.00056 56 -0.87879 -0.87928 0.00049 58 -0.88611 -0.88641 0.00030 60 -0.89352 -0.89351 0.00000 62 -0.90305 -0.90274 -0.00031 64 -0.91273 -0.91237 -0.00036 66 -0.91853 -0.91845 -0.00007 68 -0.91732 -0.91765 0.00032 70 -0.90853 -0.90900 0.00047 72 -0.89408 -0.89439 0.00031 74 -0.87637 -0.87644 0.00006 76 -0.85698 -0.85702 0.00004 78 -0.83206 -0.83191 -0.00015 80 -0.80222 -0.80266 0.00044 82 -0.78408 -0.78513 0.00105 84 -0.79056 -0.79084 0.00028 86 -0.81574 -0.81563 -0.00011 88 -0.84603 -0.84622 0.00019 90 -0.87359 -0.87369 0.00009 92 -0.89208 -0.89185 -0.00023 94 -0.89549 -0.89523 -0.00025 96 -0.88936 -0.88953 0.00017 98 -0.88782 -0.88798 0.00016 100 -0.89377 -0.89366 -0.00011 102 -0.90024 -0.89980 -0.00044 104 -0.90175 -0.90127 -0.00048 106 -0.89657 -0.89626 -0.00031 108 -0.88685 -0.88658 -0.00027 110 -0.87689 -0.87675 -0.00014 112 -0.87184 -0.87184 0.00000 114 -0.86118 -0.86109 -0.00009 116 -0.83404 -0.83355 -0.00049 118 -0.80618 -0.80545 -0.00072 120 -0.79727 -0.79693 -0.00034 122 -0.81503 -0.81488 -0.00015 124 -0.84406 -0.84428 0.00022 126 -0.87339 -0.87323 -0.00015 128 -0.90217 -0.90196 -0.00021 130 -0.91662 -0.91638 -0.00024 132 -0.90480 -0.90433 -0.00048 134 -0.88748 -0.88762 0.00015 136 -0.88632 -0.88651 0.00019 138 -0.88850 -0.88876 0.00025 140 -0.88152 -0.88193 0.00040 142 -0.87005 -0.87036 0.00031 144 -0.86117 -0.86126 0.00009 146 -0.86174 -0.86182 0.00008 148 -0.87009 -0.87008 -0.00001 150 -0.87306 -0.87306 0.00000 152 -0.86401 -0.86444 0.00044 154 -0.84638 -0.84677 0.00039 156 -0.83135 -0.83113 -0.00022 158 -0.83380 -0.83376 -0.00003 160 -0.85339 -0.85329 -0.00010 162 -0.86893 -0.86892 -0.00001 164 -0.88568 -0.88557 -0.00011 166 -0.90860 -0.90934 0.00074 168 -0.91169 -0.91187 0.00019 170 -0.89302 -0.89304 0.00002 172 -0.89130 -0.89134 0.00004 174 -0.90318 -0.90281 -0.00037 176 -0.89211 -0.89213 0.00002 178 -0.85959 -0.85977 0.00018 180 -0.83133 -0.83122 -0.00010 182 -0.82648 -0.82660 0.00012 184 -0.84811 -0.84801 -0.00010 186 -0.86159 -0.86204 0.00045 188 -0.87788 -0.87759 -0.00029 190 -0.88251 -0.88262 0.00011 192 -0.87506 -0.87530 0.00025 194 -0.86156 -0.86208 0.00051 196 -0.86522 -0.86544 0.00021 198 -0.87259 -0.87255 -0.00004 200 -0.86569 -0.86576 0.00007 202 -0.86848 -0.86842 -0.00006 204 -0.88218 -0.88203 -0.00015 206 -0.88139 -0.88150 0.00011 208 -0.88505 -0.88532 0.00027 210 -0.91061 -0.91004 -0.00058 212 -0.91534 -0.91578 0.00045 214 -0.87714 -0.87679 -0.00035 216 -0.82296 -0.82225 -0.00071 218 -0.79339 -0.79354 0.00015 220 -0.80942 -0.80914 -0.00028 222 -0.84676 -0.84701 0.00025 224 -0.88083 -0.88078 -0.00005 226 -0.90905 -0.90828 -0.00078 228 -0.91806 -0.91798 -0.00008 230 -0.89929 -0.89883 -0.00046 232 -0.87722 -0.87698 -0.00024 234 -0.87173 -0.87179 0.00006 236 -0.85790 -0.85777 -0.00013 238 -0.83309 -0.83312 0.00003 240 -0.82916 -0.82882 -0.00034 242 -0.84337 -0.84268 -0.00069 244 -0.86073 -0.86123 0.00050 246 -0.89077 -0.89053 -0.00024 248 -0.91204 -0.91227 0.00023 250 -0.89245 -0.89289 0.00044 252 -0.84033 -0.83986 -0.00047 254 -0.79287 -0.79407 0.00120 256 -0.78872 -0.78875 0.00004 258 -0.82266 -0.82229 -0.00036 260 -0.87480 -0.87505 0.00025 262 -0.91445 -0.91429 -0.00016 264 -0.93951 -0.94039 0.00089 266 -0.93305 -0.93340 0.00035 268 -0.90134 -0.90058 -0.00075 270 -0.87272 -0.87302 0.00030 272 -0.85172 -0.85195 0.00022 274 -0.82127 -0.82070 -0.00057 276 -0.79391 -0.79501 0.00111 278 -0.79801 -0.79820 0.00019 280 -0.82432 -0.82405 -0.00027 282 -0.85686 -0.85704 0.00018 284 -0.88404 -0.88377 -0.00028 286 -0.88649 -0.88645 -0.00004 288 -0.86082 -0.86077 -0.00005 290 -0.82610 -0.82621 0.00011 292 -0.80923 -0.80887 -0.00036 294 -0.82194 -0.82136 -0.00058 296 -0.85485 -0.85515 0.00030 298 -0.89758 -0.89735 -0.00022 300 -0.92478 -0.92467 -0.00011 302 -0.93300 -0.93342 0.00042 304 -0.91603 -0.91592 -0.00011 306 -0.88518 -0.88534 0.00017 308 -0.85495 -0.85553 0.00058 310 -0.82566 -0.82519 -0.00047 312 -0.79708 -0.79664 -0.00044 314 -0.78491 -0.78537 0.00046 316 -0.79903 -0.79905 0.00002 318 -0.82734 -0.82747 0.00013 320 -0.85492 -0.85509 0.00017 322 -0.87071 -0.87064 -0.00007 324 -0.87034 -0.87038 0.00003 326 -0.85938 -0.85940 0.00002 328 -0.84834 -0.84802 -0.00031 330 -0.84596 -0.84595 -0.00001 332 -0.85716 -0.85786 0.00070 334 -0.88091 -0.88064 -0.00027 336 -0.89371 -0.89293 -0.00078 338 -0.90196 -0.90122 -0.00074 340 -0.89901 -0.89865 -0.00036 342 -0.88457 -0.88462 0.00005 344 -0.86368 -0.86398 0.00030 346 -0.84151 -0.84154 0.00003 348 -0.82172 -0.82126 -0.00046 350 -0.80947 -0.80897 -0.00050 352 -0.81016 -0.80983 -0.00034 354 -0.82315 -0.82294 -0.00022 356 -0.84168 -0.84161 -0.00007 358 -0.85841 -0.85838 -0.00003 360 -0.86897 -0.86892 -0.00005 362 -0.87268 -0.87265 -0.00003 364 -0.87157 -0.87156 -0.00001 366 -0.86904 -0.86913 0.00010 368 -0.86917 -0.86942 0.00025 370 -0.87540 -0.87542 0.00002 372 -0.87396 -0.87394 -0.00003 374 -0.87438 -0.87440 0.00002 376 -0.87291 -0.87307 0.00017 378 -0.86883 -0.86918 0.00036 380 -0.86241 -0.86291 0.00050 382 -0.85483 -0.85537 0.00054 384 -0.84773 -0.84819 0.00046 386 -0.84281 -0.84314 0.00033 388 -0.84132 -0.84153 0.00021 390 -0.84361 -0.84373 0.00013 392 -0.84886 -0.84894 0.00008 394 -0.85548 -0.85555 0.00007 396 -0.86181 -0.86188 0.00007 398 -0.86667 -0.86674 0.00007 400 -0.86965 -0.86973 0.00007 402 -0.87107 -0.87114 0.00007 404 -0.87170 -0.87176 0.00006 406 -0.87238 -0.87240 0.00002 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.36088E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.000 and MAX DIFF: 0.36088E-03 0.11977E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.84022E+00 0.00000E+00 -0.84022E+00 0.00000E+00 0 0 1 -0.98566E-18 0.74630E-17 -0.98566E-18 0.74630E-17 0 0 2 0.70764E-02 -0.23225E-17 0.70764E-02 -0.23225E-17 0 0 3 -0.32456E-17 -0.26123E-18 -0.32456E-17 -0.26123E-18 0 0 4 -0.53946E-02 0.41881E-17 -0.53946E-02 0.41881E-17 0 0 5 -0.17228E-17 0.32907E-17 -0.17228E-17 0.32907E-17 0 0 6 0.42987E-03 -0.52351E-19 0.42987E-03 -0.52351E-19 0 0 7 0.35349E-17 0.31254E-17 0.35349E-17 0.31254E-17 0 0 8 0.28589E-03 0.27889E-17 0.28589E-03 0.27889E-17 0 0 9 0.31504E-17 0.41597E-17 0.31504E-17 0.41597E-17 0 0 10 0.10691E-03 -0.73494E-18 0.10691E-03 -0.73494E-18 0 0 11 -0.66603E-18 0.53906E-17 -0.66603E-18 0.53906E-17 0 0 12 0.12741E-03 -0.84904E-17 0.12741E-03 -0.84904E-17 0 0 13 0.70913E-17 -0.46320E-17 0.70913E-17 -0.46320E-17 0 0 14 -0.61054E-04 -0.10661E-17 -0.61054E-04 -0.10661E-17 0 0 15 0.26979E-17 0.56823E-17 0.26979E-17 0.56823E-17 0 0 16 -0.33367E-05 -0.47619E-17 -0.33367E-05 -0.47619E-17 0 0 17 0.40655E-17 -0.10900E-17 0.40655E-17 -0.10900E-17 0 0 18 -0.27595E-04 -0.38987E-16 -0.27595E-04 -0.38987E-16 0 0 19 -0.14784E-17 -0.23848E-19 -0.14784E-17 -0.23848E-19 0 0 20 -0.31276E-05 0.15229E-17 -0.31276E-05 0.15229E-17 0 0 21 0.39593E-17 -0.97492E-18 0.39593E-17 -0.97492E-18 0 0 22 0.31035E-04 0.53303E-18 0.31035E-04 0.53303E-18 0 0 23 0.31822E-17 0.30801E-17 0.31822E-17 0.30801E-17 0 0 24 -0.80247E-05 -0.84428E-17 -0.80247E-05 -0.84428E-17 0 0 25 -0.38394E-17 0.45701E-17 -0.38394E-17 0.45701E-17 0 0 26 -0.16568E-04 0.87379E-17 -0.16568E-04 0.87379E-17 0 0 27 0.65964E-17 -0.71369E-18 0.65964E-17 -0.71369E-18 0 0 28 0.12700E-04 0.93831E-17 0.12700E-04 0.93831E-17 0 0 29 0.15583E-17 0.56385E-17 0.15583E-17 0.56385E-17 0 0 30 0.89069E-05 0.14278E-19 0.89069E-05 0.14278E-19 0 0 31 0.86627E-17 0.47376E-17 0.86627E-17 0.47376E-17 0 0 32 -0.15493E-04 0.55540E-17 -0.15493E-04 0.55540E-17 0 0 33 0.14618E-17 0.15226E-17 0.14618E-17 0.15226E-17 0 0 34 -0.30842E-05 0.59488E-17 -0.30842E-05 0.59488E-17 0 0 35 0.98379E-17 -0.10696E-17 0.98379E-17 -0.10696E-17 0 0 36 0.16641E-04 0.00000E+00 0.16641E-04 0.00000E+00 0 0 37 0.98379E-17 0.10696E-17 0.98379E-17 0.10696E-17 0 0 38 -0.30842E-05 -0.62060E-17 -0.30842E-05 -0.62060E-17 0 0 39 0.14618E-17 -0.15226E-17 0.14618E-17 -0.15226E-17 0 0 40 -0.15493E-04 -0.55587E-17 -0.15493E-04 -0.55587E-17 0 0 41 0.86627E-17 -0.47376E-17 0.86627E-17 -0.47376E-17 0 0 42 0.89069E-05 -0.47592E-20 0.89069E-05 -0.47592E-20 0 0 43 0.15583E-17 -0.56385E-17 0.15583E-17 -0.56385E-17 0 0 44 0.12700E-04 -0.96040E-17 0.12700E-04 -0.96040E-17 0 0 45 0.65964E-17 0.71369E-18 0.65964E-17 0.71369E-18 0 0 46 -0.16568E-04 -0.86923E-17 -0.16568E-04 -0.86923E-17 0 0 47 -0.38394E-17 -0.45701E-17 -0.38394E-17 -0.45701E-17 0 0 48 -0.80247E-05 0.84904E-17 -0.80247E-05 0.84904E-17 0 0 49 0.31822E-17 -0.30801E-17 0.31822E-17 -0.30801E-17 0 0 50 0.31035E-04 -0.10661E-17 0.31035E-04 -0.10661E-17 0 0 51 0.39593E-17 0.97492E-18 0.39593E-17 0.97492E-18 0 0 52 -0.31276E-05 -0.49769E-18 -0.31276E-05 -0.49769E-18 0 0 53 -0.14784E-17 0.23848E-19 -0.14784E-17 0.23848E-19 0 0 54 -0.27595E-04 0.38987E-16 -0.27595E-04 0.38987E-16 0 0 55 0.40655E-17 0.10900E-17 0.40655E-17 0.10900E-17 0 0 56 -0.33367E-05 0.51780E-17 -0.33367E-05 0.51780E-17 0 0 57 0.26979E-17 -0.56823E-17 0.26979E-17 -0.56823E-17 0 0 58 -0.61054E-04 0.83762E-18 -0.61054E-04 0.83762E-18 0 0 59 0.70913E-17 0.46320E-17 0.70913E-17 0.46320E-17 0 0 60 0.12741E-03 0.84999E-17 0.12741E-03 0.84999E-17 0 0 61 -0.66603E-18 -0.53906E-17 -0.66603E-18 -0.53906E-17 0 0 62 0.10691E-03 -0.10089E-17 0.10691E-03 -0.10089E-17 0 0 63 0.31504E-17 -0.41597E-17 0.31504E-17 -0.41597E-17 0 0 64 0.28589E-03 -0.10110E-17 0.28589E-03 -0.10110E-17 0 0 65 0.35349E-17 -0.31254E-17 0.35349E-17 -0.31254E-17 0 0 66 0.42987E-03 -0.14278E-19 0.42987E-03 -0.14278E-19 0 0 67 -0.17228E-17 -0.32907E-17 -0.17228E-17 -0.32907E-17 0 0 68 -0.53946E-02 -0.25081E-17 -0.53946E-02 -0.25081E-17 0 0 69 -0.32456E-17 0.26123E-18 -0.32456E-17 0.26123E-18 0 0 70 0.70764E-02 0.36590E-18 0.70764E-02 0.36590E-18 0 0 71 -0.98566E-18 -0.74630E-17 -0.98566E-18 -0.74630E-17 v-mean, v0,u0 (1.892206537167009E-002,-7.776848900133859E-018) (6.769936531465818E-003,-7.776848900133859E-018) (284.627769392344,0.000000000000000E+000) (-1.215212884020427E-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 : -527.692560 1874.883964 SPHERE CHARGE L= 1 : 0.000817 0.000687 SPHERE CHARGE L= 2 : 0.000260 0.000090 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001147 0.001009 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000036 -0.003672 SPHERE CHARGE L= 4 : 0.000034 0.000010 SPHERE CHARGE L= 4 : 0.000130 -0.002332 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= -527.688806 SPHERE= 2 Fe1 L= 0 : -527.692560 1874.883964 SPHERE CHARGE L= 1 : 0.000817 0.000687 SPHERE CHARGE L= 2 : 0.000260 0.000090 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001147 0.001009 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000036 -0.003672 SPHERE CHARGE L= 4 : 0.000034 0.000010 SPHERE CHARGE L= 4 : 0.000130 -0.002332 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= -527.688806 SPHERE= 3 Fe1 L= 0 : -527.692560 1874.883964 SPHERE CHARGE L= 1 : 0.000817 0.000687 SPHERE CHARGE L= 2 : 0.000260 0.000090 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001147 0.001009 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000036 -0.003672 SPHERE CHARGE L= 4 : 0.000034 0.000010 SPHERE CHARGE L= 4 : 0.000130 -0.002332 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= -527.688806 SPHERE= 4 Fe1 L= 0 : -527.692560 1874.883964 SPHERE CHARGE L= 1 : 0.000817 0.000687 SPHERE CHARGE L= 2 : 0.000260 0.000090 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001147 0.001009 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000036 -0.003672 SPHERE CHARGE L= 4 : 0.000034 0.000010 SPHERE CHARGE L= 4 : 0.000130 -0.002332 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= -527.688806 SPHERE= 5 Si2 L= 0 : -125.111268 391.685173 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000417 -0.000953 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= -125.110560 SPHERE= 6 Si2 L= 0 : -125.111268 391.685173 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000417 -0.000953 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= -125.110560 SPHERE= 7 Si2 L= 0 : -125.111268 391.685173 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000417 -0.000953 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= -125.110560 SPHERE= 8 Si2 L= 0 : -125.111268 391.685173 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000417 -0.000953 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= -125.110560 PLANE WAVE CONTRIBUTION TOTAL= -0.963456 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -39.952706 SPHERE 2 Si2 = -35.670488 -------------------------------------------------------------------------------- TOTAL VALUE = -2687.784114 (H) :DEN : DENSITY INTEGRALS = -5375.568229 :DEN : DENSITY INTEGRALS = -5375.568229 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14056 0.96537 -0.82482 v5,v5c,v5x 0.14056 0.96537 -0.82482 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 2.4 100. PERCENT TIME MULTIPOLMOMENTS: 0.0 2. 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 : 1.2 49. PERCENT TIME XCPOT INTERST : 0.9 38. PERCENT TIME TOTAL ENERGY : 0.1 4. PERCENT TIME REAN0, REAN3 : 0.09 0.00 TIME REANALYSE : 0.1 4. PERCENT