-------------------------------------------------- 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 = 88 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 = 0.285172389 0.000000000 L= 1 M= 0 SPHERE MM = 0.063068821 0.000000000 L= 2 M= 0 SPHERE MM = -0.053650070 0.000000000 L= 3 M= 0 SPHERE MM = 0.020903549 0.000000000 L= 3 M= 3 SPHERE MM = 0.185805931 0.144219216 L= 4 M= 0 SPHERE MM = -0.329119980 0.000000000 L= 4 M= 3 SPHERE MM = -0.054947998 -0.235785686 L= 5 M= 0 SPHERE MM = 0.555108577 0.000000000 L= 5 M= 3 SPHERE MM = -0.009829647 -0.145388733 L= 6 M= 0 SPHERE MM = -0.175764072 0.000000000 L= 6 M= 3 SPHERE MM = 0.253546771 0.029494547 L= 6 M= 6 SPHERE MM = -0.044728247 -0.145326145 L= 3 M=-3 SPHERE MM = -0.185805931 0.144219216 L= 4 M=-3 SPHERE MM = 0.054947998 -0.235785686 L= 5 M=-3 SPHERE MM = 0.009829647 -0.145388733 L= 6 M=-3 SPHERE MM = -0.253546771 0.029494547 L= 6 M=-6 SPHERE MM = -0.044728247 0.145326145 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.364 0.864 0.636 L= 0 M= 0 SPHERE MM = 0.610163513 0.000000000 L= 1 M= 0 SPHERE MM = 0.014930918 0.000000000 L= 2 M= 0 SPHERE MM = -0.101765163 0.000000000 L= 3 M= 0 SPHERE MM = -0.063602429 0.000000000 L= 3 M= 3 SPHERE MM = -0.084104644 -0.039054417 L= 4 M= 0 SPHERE MM = 0.031433574 0.000000000 L= 4 M= 3 SPHERE MM = 0.011257554 -0.011172204 L= 5 M= 0 SPHERE MM = -0.068084484 0.000000000 L= 5 M= 3 SPHERE MM = -0.020643105 0.021681217 L= 6 M= 0 SPHERE MM = -0.037503362 0.000000000 L= 6 M= 3 SPHERE MM = 0.047240389 -0.004389770 L= 6 M= 6 SPHERE MM = -0.006322898 -0.003443390 L= 3 M=-3 SPHERE MM = 0.084104644 -0.039054417 L= 4 M=-3 SPHERE MM = -0.011257554 -0.011172204 L= 5 M=-3 SPHERE MM = 0.020643105 0.021681217 L= 6 M=-3 SPHERE MM = -0.047240389 -0.004389770 L= 6 M=-6 SPHERE MM = -0.006322898 0.003443390 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.764237258 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.063803483 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.067673258 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.020237699 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.179977726 -0.141348111 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.208617428 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.061521482 0.169093587 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.532126380 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.006700748 0.139168619 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.171038968 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.245649094 -0.028099186 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.041896008 0.141327011 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.179977726 -0.141348111 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.061521482 0.169093587 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.006700748 0.139168619 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.245649094 -0.028099186 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.041896008 -0.141327011 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.585273266 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.016164503 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.103964171 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.062736918 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.084423845 0.038897231 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.031962512 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.010749490 0.011291903 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.066451356 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.019924846 -0.021539954 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.037411272 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.047159911 0.004281911 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.006360252 0.003453961 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.084423845 0.038897231 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.010749490 0.011291903 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.019924846 -0.021539954 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.047159911 0.004281911 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.006360252 -0.003453961 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.049409647 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.000734663 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.014023188 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.000665850 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.005828205 0.002871106 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.120502552 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.006573484 -0.066692099 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.022982198 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.003128898 -0.006220114 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.004725104 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.007897677 0.001395361 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.002832239 -0.003999135 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.005828205 0.002871106 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.006573484 -0.066692099 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.003128898 -0.006220114 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.007897677 0.001395361 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.002832239 0.003999135 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.195436780 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.001233585 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.002199008 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.000865511 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.000319201 -0.000157186 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000528938 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.000508064 0.000119699 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.001633128 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.000718259 0.000141263 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000092090 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.000080478 -0.000107860 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = 0.000037355 0.000010571 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.000319201 -0.000157186 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.000508064 0.000119699 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.000718259 0.000141263 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.000080478 -0.000107860 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = 0.000037355 -0.000010571 1 ---------------------------------------- C O N V E R G E N C E PARAMETERS ---------------------------------------- CONVERGENCE PARAMETER FOR PSEUDOCHARGE: NCON= 9 MAXIMAL VALUE OF RMT(JATOM)*ABSK(NKK) : RK =27.07096 amass, r0: 55.7999992370605 8.665567264601546E-005 nuc: 1 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64199E+00 :EFG001: EFG = 2.89651 *10**21 V / m**2 V20 TOT/SRF= 2.50845 0.10916 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 -1.44826 0.00000 0.00000 -1.44826 0.00000 0.00000 0.00000 -1.44826 0.00000 0.00000 -1.44826 0.00000 0.00000 0.00000 2.89651 0.00000 0.00000 2.89651 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 = 0.38502E+00 :EFG002: EFG = -3.06703 *10**21 V / m**2 V20 TOT/SRF= -2.65612 0.05521 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 1.53351 0.00000 0.00000 1.53351 0.00000 0.00000 0.00000 1.53351 0.00000 0.00000 1.53351 0.00000 0.00000 0.00000 -3.06703 0.00000 0.00000 -3.06703 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 -0.86574 -0.86380 -0.00194 4 -0.87975 -0.87834 -0.00141 6 -0.89195 -0.89161 -0.00034 8 -0.89994 -0.90064 0.00071 10 -0.90215 -0.90330 0.00115 12 -0.89828 -0.89906 0.00078 14 -0.88940 -0.88938 -0.00002 16 -0.87797 -0.87735 -0.00061 18 -0.86716 -0.86642 -0.00073 20 -0.85927 -0.85875 -0.00053 22 -0.85438 -0.85419 -0.00019 24 -0.85071 -0.85089 0.00019 26 -0.84651 -0.84706 0.00055 28 -0.84164 -0.84245 0.00081 30 -0.83759 -0.83840 0.00081 32 -0.83635 -0.83674 0.00039 34 -0.83938 -0.83895 -0.00043 36 -0.84714 -0.84579 -0.00135 38 -0.81930 -0.81697 -0.00233 40 -0.84751 -0.84501 -0.00250 42 -0.87782 -0.87654 -0.00128 44 -0.90215 -0.90332 0.00117 46 -0.91447 -0.91817 0.00370 48 -0.91258 -0.91690 0.00431 50 -0.89772 -0.90031 0.00258 52 -0.87448 -0.87511 0.00063 54 -0.85296 -0.85324 0.00028 56 -0.84650 -0.84666 0.00016 58 -0.85814 -0.85744 -0.00070 60 -0.87402 -0.87262 -0.00139 62 -0.87558 -0.87429 -0.00128 64 -0.85811 -0.85746 -0.00065 66 -0.83222 -0.83317 0.00095 68 -0.81111 -0.81312 0.00201 70 -0.79906 -0.80051 0.00145 72 -0.79709 -0.79703 -0.00005 74 -0.80851 -0.80676 -0.00174 76 -0.78352 -0.78457 0.00105 78 -0.81754 -0.81863 0.00109 80 -0.85161 -0.85047 -0.00114 82 -0.87301 -0.87094 -0.00206 84 -0.87543 -0.87291 -0.00252 86 -0.86310 -0.85991 -0.00319 88 -0.84316 -0.84074 -0.00242 90 -0.82433 -0.82422 -0.00011 92 -0.82276 -0.82412 0.00136 94 -0.85477 -0.85363 -0.00114 96 -0.90497 -0.90329 -0.00168 98 -0.93062 -0.93261 0.00200 100 -0.91114 -0.91032 -0.00082 102 -0.86092 -0.85927 -0.00165 104 -0.82038 -0.82175 0.00137 106 -0.79770 -0.79841 0.00071 108 -0.77293 -0.77250 -0.00043 110 -0.75686 -0.75731 0.00045 112 -0.75042 -0.74936 -0.00106 114 -0.77642 -0.77860 0.00219 116 -0.80354 -0.80551 0.00197 118 -0.82811 -0.82750 -0.00061 120 -0.82394 -0.82505 0.00111 122 -0.79684 -0.79840 0.00157 124 -0.77827 -0.77747 -0.00080 126 -0.77945 -0.77768 -0.00177 128 -0.79326 -0.79429 0.00103 130 -0.82518 -0.82633 0.00115 132 -0.88228 -0.88045 -0.00183 134 -0.93481 -0.93773 0.00292 136 -0.93851 -0.94224 0.00373 138 -0.88850 -0.88635 -0.00214 140 -0.84337 -0.84369 0.00031 142 -0.83709 -0.83750 0.00041 144 -0.81031 -0.80752 -0.00279 146 -0.75287 -0.75397 0.00110 148 -0.73838 -0.73921 0.00083 150 -0.78640 -0.78212 -0.00429 152 -0.79623 -0.79728 0.00105 154 -0.82196 -0.82026 -0.00170 156 -0.83559 -0.83526 -0.00033 158 -0.80049 -0.80160 0.00110 160 -0.74829 -0.75187 0.00358 162 -0.73853 -0.74068 0.00215 164 -0.77199 -0.77201 0.00002 166 -0.81267 -0.81380 0.00113 168 -0.84304 -0.84394 0.00090 170 -0.87770 -0.87613 -0.00157 172 -0.90399 -0.90228 -0.00171 174 -0.88347 -0.88190 -0.00157 176 -0.85357 -0.85345 -0.00012 178 -0.87690 -0.87691 0.00001 180 -0.88100 -0.88146 0.00046 182 -0.81288 -0.80946 -0.00343 184 -0.74973 -0.75468 0.00495 186 -0.81783 -0.81517 -0.00266 188 -0.81710 -0.81878 0.00168 190 -0.81550 -0.81557 0.00008 192 -0.84466 -0.84403 -0.00063 194 -0.84342 -0.84498 0.00156 196 -0.79743 -0.79246 -0.00497 198 -0.75361 -0.75095 -0.00266 200 -0.76775 -0.76843 0.00068 202 -0.82937 -0.82683 -0.00254 204 -0.86659 -0.86526 -0.00133 206 -0.85846 -0.85797 -0.00049 208 -0.84532 -0.84537 0.00005 210 -0.84024 -0.84009 -0.00015 212 -0.83486 -0.83620 0.00134 214 -0.87519 -0.87410 -0.00109 216 -0.91620 -0.92067 0.00447 218 -0.88146 -0.87947 -0.00198 220 -0.80123 -0.80412 0.00289 222 -0.80294 -0.80146 -0.00147 224 -0.84464 -0.84715 0.00251 226 -0.81356 -0.81512 0.00156 228 -0.81338 -0.81140 -0.00198 230 -0.83548 -0.83609 0.00061 232 -0.82376 -0.82525 0.00149 234 -0.78885 -0.78704 -0.00181 236 -0.77751 -0.78029 0.00279 238 -0.83113 -0.83044 -0.00069 240 -0.89637 -0.89668 0.00031 242 -0.90542 -0.90764 0.00222 244 -0.86050 -0.86082 0.00032 246 -0.81454 -0.81574 0.00121 248 -0.79980 -0.80163 0.00183 250 -0.83018 -0.82917 -0.00101 252 -0.88534 -0.88435 -0.00100 254 -0.89199 -0.89156 -0.00043 256 -0.84244 -0.84145 -0.00099 258 -0.82683 -0.82720 0.00036 260 -0.84507 -0.84453 -0.00054 262 -0.82336 -0.82114 -0.00221 264 -0.79037 -0.79063 0.00026 266 -0.79707 -0.79719 0.00012 268 -0.81224 -0.81425 0.00201 270 -0.80694 -0.80827 0.00134 272 -0.79605 -0.79750 0.00145 274 -0.81669 -0.81814 0.00145 276 -0.87454 -0.87300 -0.00154 278 -0.90984 -0.91254 0.00270 280 -0.88904 -0.89014 0.00110 282 -0.82989 -0.82773 -0.00216 284 -0.78128 -0.78029 -0.00099 286 -0.77646 -0.77641 -0.00005 288 -0.81180 -0.80987 -0.00193 290 -0.83892 -0.83817 -0.00075 292 -0.83033 -0.83040 0.00008 294 -0.82392 -0.82272 -0.00120 296 -0.84132 -0.84032 -0.00100 298 -0.81753 -0.81669 -0.00084 300 -0.80165 -0.80199 0.00035 302 -0.79956 -0.79887 -0.00068 304 -0.81541 -0.81330 -0.00211 306 -0.82655 -0.82478 -0.00177 308 -0.82464 -0.82285 -0.00179 310 -0.82197 -0.82075 -0.00122 312 -0.83460 -0.83393 -0.00067 314 -0.85579 -0.85367 -0.00212 316 -0.85453 -0.85094 -0.00359 318 -0.81855 -0.81462 -0.00393 320 -0.76966 -0.76894 -0.00072 322 -0.74390 -0.74538 0.00148 324 -0.75251 -0.75338 0.00087 326 -0.77439 -0.77632 0.00192 328 -0.78819 -0.79162 0.00343 330 -0.79766 -0.79931 0.00165 332 -0.81256 -0.81181 -0.00075 334 -0.81177 -0.81409 0.00232 336 -0.81792 -0.82052 0.00259 338 -0.82595 -0.82731 0.00136 340 -0.83748 -0.83766 0.00018 342 -0.84672 -0.84709 0.00037 344 -0.84803 -0.84842 0.00040 346 -0.84105 -0.84071 -0.00034 348 -0.82946 -0.82943 -0.00003 350 -0.81664 -0.81850 0.00186 352 -0.80165 -0.80497 0.00332 354 -0.78014 -0.78451 0.00437 356 -0.75521 -0.76053 0.00532 358 -0.73972 -0.74353 0.00380 360 -0.74149 -0.74132 -0.00017 362 -0.75478 -0.75228 -0.00250 364 -0.77027 -0.76835 -0.00192 366 -0.78413 -0.78363 -0.00050 368 -0.79686 -0.79750 0.00064 370 -0.80772 -0.80952 0.00180 372 -0.82573 -0.82636 0.00064 374 -0.83302 -0.83453 0.00151 376 -0.83911 -0.84106 0.00196 378 -0.84294 -0.84495 0.00202 380 -0.84338 -0.84499 0.00161 382 -0.83975 -0.84053 0.00078 384 -0.83211 -0.83199 -0.00012 386 -0.82127 -0.82066 -0.00061 388 -0.80861 -0.80801 -0.00059 390 -0.79598 -0.79548 -0.00051 392 -0.78557 -0.78460 -0.00097 394 -0.77937 -0.77711 -0.00226 396 -0.77837 -0.77436 -0.00400 398 -0.78199 -0.77664 -0.00535 400 -0.78865 -0.78302 -0.00563 402 -0.79675 -0.79195 -0.00480 404 -0.80526 -0.80200 -0.00326 406 -0.81369 -0.81218 -0.00152 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.18860E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.260 and MAX DIFF: 0.18860E-02 0.56445E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.87236 -0.87208 -0.00028 4 -0.86195 -0.86138 -0.00057 6 -0.85391 -0.85314 -0.00076 8 -0.84962 -0.84876 -0.00086 10 -0.84968 -0.84883 -0.00084 12 -0.85358 -0.85290 -0.00068 14 -0.86011 -0.85970 -0.00041 16 -0.86794 -0.86778 -0.00016 18 -0.87611 -0.87610 -0.00002 20 -0.88417 -0.88418 0.00002 22 -0.89192 -0.89192 0.00000 24 -0.89908 -0.89912 0.00004 26 -0.90496 -0.90514 0.00017 28 -0.90854 -0.90893 0.00038 30 -0.90885 -0.90943 0.00058 32 -0.90543 -0.90607 0.00065 34 -0.89850 -0.89903 0.00053 36 -0.88894 -0.88918 0.00025 38 -0.86663 -0.86657 -0.00005 40 -0.84541 -0.84525 -0.00016 42 -0.82384 -0.82397 0.00013 44 -0.80809 -0.80854 0.00045 46 -0.80511 -0.80511 0.00000 48 -0.81540 -0.81484 -0.00056 50 -0.83313 -0.83284 -0.00029 52 -0.85199 -0.85230 0.00031 54 -0.86782 -0.86838 0.00056 56 -0.87877 -0.87926 0.00049 58 -0.88610 -0.88640 0.00030 60 -0.89350 -0.89350 0.00000 62 -0.90305 -0.90274 -0.00031 64 -0.91273 -0.91237 -0.00036 66 -0.91853 -0.91846 -0.00007 68 -0.91734 -0.91766 0.00033 70 -0.90855 -0.90902 0.00047 72 -0.89410 -0.89441 0.00031 74 -0.87639 -0.87645 0.00006 76 -0.85696 -0.85700 0.00004 78 -0.83203 -0.83189 -0.00015 80 -0.80218 -0.80262 0.00044 82 -0.78404 -0.78509 0.00105 84 -0.79052 -0.79081 0.00028 86 -0.81572 -0.81560 -0.00011 88 -0.84602 -0.84621 0.00019 90 -0.87358 -0.87368 0.00009 92 -0.89207 -0.89183 -0.00023 94 -0.89547 -0.89522 -0.00025 96 -0.88933 -0.88950 0.00017 98 -0.88779 -0.88795 0.00016 100 -0.89375 -0.89364 -0.00011 102 -0.90023 -0.89979 -0.00044 104 -0.90174 -0.90126 -0.00048 106 -0.89657 -0.89626 -0.00031 108 -0.88686 -0.88658 -0.00028 110 -0.87690 -0.87676 -0.00014 112 -0.87182 -0.87183 0.00000 114 -0.86115 -0.86106 -0.00009 116 -0.83401 -0.83352 -0.00049 118 -0.80613 -0.80541 -0.00072 120 -0.79723 -0.79689 -0.00034 122 -0.81501 -0.81486 -0.00015 124 -0.84405 -0.84427 0.00022 126 -0.87339 -0.87323 -0.00015 128 -0.90218 -0.90197 -0.00021 130 -0.91662 -0.91638 -0.00024 132 -0.90479 -0.90432 -0.00048 134 -0.88745 -0.88760 0.00015 136 -0.88628 -0.88648 0.00019 138 -0.88848 -0.88873 0.00025 140 -0.88151 -0.88191 0.00040 142 -0.87003 -0.87035 0.00031 144 -0.86117 -0.86126 0.00009 146 -0.86173 -0.86182 0.00008 148 -0.87008 -0.87007 -0.00001 150 -0.87304 -0.87304 0.00000 152 -0.86398 -0.86442 0.00044 154 -0.84635 -0.84674 0.00039 156 -0.83132 -0.83110 -0.00022 158 -0.83377 -0.83374 -0.00003 160 -0.85338 -0.85327 -0.00010 162 -0.86893 -0.86891 -0.00001 164 -0.88569 -0.88558 -0.00011 166 -0.90862 -0.90936 0.00074 168 -0.91170 -0.91188 0.00019 170 -0.89301 -0.89302 0.00002 172 -0.89127 -0.89132 0.00004 174 -0.90317 -0.90280 -0.00037 176 -0.89210 -0.89212 0.00002 178 -0.85957 -0.85976 0.00018 180 -0.83130 -0.83120 -0.00010 182 -0.82647 -0.82659 0.00012 184 -0.84810 -0.84800 -0.00010 186 -0.86157 -0.86202 0.00045 188 -0.87787 -0.87758 -0.00029 190 -0.88251 -0.88262 0.00011 192 -0.87505 -0.87530 0.00025 194 -0.86155 -0.86206 0.00051 196 -0.86520 -0.86542 0.00022 198 -0.87257 -0.87253 -0.00004 200 -0.86568 -0.86575 0.00007 202 -0.86850 -0.86843 -0.00006 204 -0.88220 -0.88204 -0.00015 206 -0.88139 -0.88150 0.00011 208 -0.88503 -0.88530 0.00027 210 -0.91061 -0.91003 -0.00058 212 -0.91535 -0.91580 0.00045 214 -0.87715 -0.87680 -0.00035 216 -0.82294 -0.82222 -0.00071 218 -0.79335 -0.79350 0.00015 220 -0.80939 -0.80911 -0.00028 222 -0.84674 -0.84699 0.00025 224 -0.88083 -0.88078 -0.00005 226 -0.90907 -0.90830 -0.00078 228 -0.91808 -0.91801 -0.00008 230 -0.89930 -0.89884 -0.00046 232 -0.87721 -0.87697 -0.00024 234 -0.87171 -0.87176 0.00006 236 -0.85788 -0.85774 -0.00013 238 -0.83308 -0.83311 0.00003 240 -0.82915 -0.82881 -0.00034 242 -0.84336 -0.84267 -0.00069 244 -0.86071 -0.86121 0.00050 246 -0.89076 -0.89052 -0.00024 248 -0.91205 -0.91228 0.00023 250 -0.89247 -0.89291 0.00044 252 -0.84033 -0.83986 -0.00047 254 -0.79283 -0.79403 0.00120 256 -0.78867 -0.78871 0.00004 258 -0.82263 -0.82226 -0.00037 260 -0.87480 -0.87504 0.00025 262 -0.91447 -0.91432 -0.00016 264 -0.93955 -0.94044 0.00089 266 -0.93309 -0.93344 0.00035 268 -0.90135 -0.90060 -0.00075 270 -0.87270 -0.87300 0.00030 272 -0.85169 -0.85192 0.00022 274 -0.82123 -0.82067 -0.00057 276 -0.79387 -0.79498 0.00111 278 -0.79798 -0.79816 0.00019 280 -0.82429 -0.82402 -0.00027 282 -0.85685 -0.85703 0.00018 284 -0.88405 -0.88377 -0.00028 286 -0.88650 -0.88646 -0.00004 288 -0.86083 -0.86077 -0.00005 290 -0.82608 -0.82619 0.00011 292 -0.80919 -0.80884 -0.00036 294 -0.82191 -0.82132 -0.00058 296 -0.85483 -0.85513 0.00030 298 -0.89759 -0.89736 -0.00022 300 -0.92482 -0.92470 -0.00011 302 -0.93304 -0.93346 0.00042 304 -0.91605 -0.91595 -0.00011 306 -0.88518 -0.88534 0.00017 308 -0.85493 -0.85551 0.00058 310 -0.82562 -0.82515 -0.00047 312 -0.79704 -0.79660 -0.00044 314 -0.78487 -0.78533 0.00046 316 -0.79899 -0.79902 0.00002 318 -0.82733 -0.82746 0.00013 320 -0.85491 -0.85508 0.00017 322 -0.87071 -0.87064 -0.00007 324 -0.87034 -0.87037 0.00003 326 -0.85936 -0.85938 0.00002 328 -0.84831 -0.84800 -0.00031 330 -0.84593 -0.84591 -0.00001 332 -0.85713 -0.85783 0.00070 334 -0.88090 -0.88064 -0.00027 336 -0.89372 -0.89294 -0.00078 338 -0.90197 -0.90124 -0.00074 340 -0.89903 -0.89867 -0.00036 342 -0.88458 -0.88462 0.00005 344 -0.86367 -0.86397 0.00030 346 -0.84149 -0.84152 0.00003 348 -0.82169 -0.82123 -0.00046 350 -0.80944 -0.80894 -0.00050 352 -0.81014 -0.80980 -0.00034 354 -0.82313 -0.82292 -0.00022 356 -0.84166 -0.84159 -0.00007 358 -0.85840 -0.85837 -0.00003 360 -0.86896 -0.86891 -0.00005 362 -0.87266 -0.87263 -0.00003 364 -0.87154 -0.87154 -0.00001 366 -0.86901 -0.86911 0.00010 368 -0.86914 -0.86939 0.00025 370 -0.87538 -0.87541 0.00002 372 -0.87395 -0.87392 -0.00003 374 -0.87437 -0.87439 0.00002 376 -0.87290 -0.87307 0.00017 378 -0.86882 -0.86917 0.00036 380 -0.86240 -0.86290 0.00050 382 -0.85481 -0.85535 0.00054 384 -0.84771 -0.84817 0.00046 386 -0.84279 -0.84311 0.00033 388 -0.84130 -0.84151 0.00021 390 -0.84359 -0.84371 0.00013 392 -0.84884 -0.84892 0.00008 394 -0.85546 -0.85553 0.00007 396 -0.86179 -0.86186 0.00007 398 -0.86665 -0.86672 0.00007 400 -0.86963 -0.86971 0.00007 402 -0.87105 -0.87112 0.00007 404 -0.87168 -0.87174 0.00006 406 -0.87236 -0.87238 0.00002 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.36144E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.000 and MAX DIFF: 0.36144E-03 0.11991E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.84022E+00 0.00000E+00 -0.84022E+00 0.00000E+00 0 0 1 -0.15940E-17 -0.94800E-17 -0.15940E-17 -0.94800E-17 0 0 2 0.70741E-02 -0.35028E-17 0.70741E-02 -0.35028E-17 0 0 3 -0.36944E-18 0.33286E-17 -0.36944E-18 0.33286E-17 0 0 4 -0.53960E-02 -0.32743E-17 -0.53960E-02 -0.32743E-17 0 0 5 0.62282E-17 -0.16491E-17 0.62282E-17 -0.16491E-17 0 0 6 0.42999E-03 0.59966E-18 0.42999E-03 0.59966E-18 0 0 7 0.33985E-17 -0.32401E-17 0.33985E-17 -0.32401E-17 0 0 8 0.28598E-03 -0.29126E-17 0.28598E-03 -0.29126E-17 0 0 9 0.58827E-17 -0.48734E-17 0.58827E-17 -0.48734E-17 0 0 10 0.10685E-03 -0.99039E-17 0.10685E-03 -0.99039E-17 0 0 11 -0.35479E-17 0.35340E-17 -0.35479E-17 0.35340E-17 0 0 12 0.12736E-03 -0.12712E-16 0.12736E-03 -0.12712E-16 0 0 13 -0.36917E-17 -0.69575E-17 -0.36917E-17 -0.69575E-17 0 0 14 -0.61018E-04 0.76147E-18 -0.61018E-04 0.76147E-18 0 0 15 -0.80359E-17 -0.89190E-18 -0.80359E-17 -0.89190E-18 0 0 16 -0.33212E-05 0.76528E-17 -0.33212E-05 0.76528E-17 0 0 17 -0.40361E-17 0.37603E-17 -0.40361E-17 0.37603E-17 0 0 18 -0.27609E-04 0.00000E+00 -0.27609E-04 0.00000E+00 0 0 19 0.83035E-19 -0.37603E-17 0.83035E-19 -0.37603E-17 0 0 20 -0.31337E-05 -0.68532E-17 -0.31337E-05 -0.68532E-17 0 0 21 0.13788E-17 0.89190E-18 0.13788E-17 0.89190E-18 0 0 22 0.31039E-04 -0.38835E-17 0.31039E-04 -0.38835E-17 0 0 23 0.42924E-17 0.69575E-17 0.42924E-17 0.69575E-17 0 0 24 -0.80224E-05 -0.42214E-17 -0.80224E-05 -0.42214E-17 0 0 25 -0.26984E-17 -0.35340E-17 -0.26984E-17 -0.35340E-17 0 0 26 -0.16569E-04 0.10494E-16 -0.16569E-04 0.10494E-16 0 0 27 -0.10093E-17 0.48734E-17 -0.10093E-17 0.48734E-17 0 0 28 0.12699E-04 0.15377E-16 0.12699E-04 0.15377E-16 0 0 29 -0.63112E-17 0.32401E-17 -0.63112E-17 0.32401E-17 0 0 30 0.89072E-05 0.91091E-17 0.89072E-05 0.91091E-17 0 0 31 0.63763E-18 0.16491E-17 0.63763E-18 0.16491E-17 0 0 32 -0.15492E-04 -0.80383E-17 -0.15492E-04 -0.80383E-17 0 0 33 0.21532E-17 -0.33286E-17 0.21532E-17 -0.33286E-17 0 0 34 -0.30842E-05 -0.16065E-16 -0.30842E-05 -0.16065E-16 0 0 35 0.72396E-17 0.94800E-17 0.72396E-17 0.94800E-17 0 0 36 0.16640E-04 0.00000E+00 0.16640E-04 0.00000E+00 0 0 37 0.72396E-17 -0.94800E-17 0.72396E-17 -0.94800E-17 0 0 38 -0.30842E-05 0.15991E-16 -0.30842E-05 0.15991E-16 0 0 39 0.21532E-17 0.33286E-17 0.21532E-17 0.33286E-17 0 0 40 -0.15492E-04 0.79954E-17 -0.15492E-04 0.79954E-17 0 0 41 0.63763E-18 -0.16491E-17 0.63763E-18 -0.16491E-17 0 0 42 0.89072E-05 -0.90996E-17 0.89072E-05 -0.90996E-17 0 0 43 -0.63112E-17 -0.32401E-17 -0.63112E-17 -0.32401E-17 0 0 44 0.12699E-04 -0.15315E-16 0.12699E-04 -0.15315E-16 0 0 45 -0.10093E-17 -0.48734E-17 -0.10093E-17 -0.48734E-17 0 0 46 -0.16569E-04 -0.10189E-16 -0.16569E-04 -0.10189E-16 0 0 47 -0.26984E-17 0.35340E-17 -0.26984E-17 0.35340E-17 0 0 48 -0.80224E-05 0.42690E-17 -0.80224E-05 0.42690E-17 0 0 49 0.42924E-17 -0.69575E-17 0.42924E-17 -0.69575E-17 0 0 50 0.31039E-04 0.28936E-17 0.31039E-04 0.28936E-17 0 0 51 0.13788E-17 -0.89190E-18 0.13788E-17 -0.89190E-18 0 0 52 -0.31337E-05 0.70436E-17 -0.31337E-05 0.70436E-17 0 0 53 0.83035E-19 0.37603E-17 0.83035E-19 0.37603E-17 0 0 54 -0.27609E-04 0.00000E+00 -0.27609E-04 0.00000E+00 0 0 55 -0.40361E-17 -0.37603E-17 -0.40361E-17 -0.37603E-17 0 0 56 -0.33212E-05 -0.68532E-17 -0.33212E-05 -0.68532E-17 0 0 57 -0.80359E-17 0.89190E-18 -0.80359E-17 0.89190E-18 0 0 58 -0.61018E-04 -0.11422E-17 -0.61018E-04 -0.11422E-17 0 0 59 -0.36917E-17 0.69575E-17 -0.36917E-17 0.69575E-17 0 0 60 0.12736E-03 0.12721E-16 0.12736E-03 0.12721E-16 0 0 61 -0.35479E-17 -0.35340E-17 -0.35479E-17 -0.35340E-17 0 0 62 0.10685E-03 0.83429E-17 0.10685E-03 0.83429E-17 0 0 63 0.58827E-17 0.48734E-17 0.58827E-17 0.48734E-17 0 0 64 0.28598E-03 0.48686E-17 0.28598E-03 0.48686E-17 0 0 65 0.33985E-17 0.32401E-17 0.33985E-17 0.32401E-17 0 0 66 0.42999E-03 -0.66629E-18 0.42999E-03 -0.66629E-18 0 0 67 0.62282E-17 0.16491E-17 0.62282E-17 0.16491E-17 0 0 68 -0.53960E-02 0.49924E-17 -0.53960E-02 0.49924E-17 0 0 69 -0.36944E-18 -0.33286E-17 -0.36944E-18 -0.33286E-17 0 0 70 0.70741E-02 0.15204E-17 0.70741E-02 0.15204E-17 0 0 71 -0.15940E-17 0.94800E-17 -0.15940E-17 0.94800E-17 v-mean, v0,u0 (1.892084810730871E-002,-7.752470063456323E-018) (6.770067286193823E-003,-7.752470063456323E-018) (284.627769392344,0.000000000000000E+000) (-1.215078082111488E-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 : -527.692171 1874.884109 SPHERE CHARGE L= 1 : 0.000817 0.000686 SPHERE CHARGE L= 2 : 0.000258 0.000085 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 : 0.000035 -0.003722 SPHERE CHARGE L= 4 : 0.000034 0.000011 SPHERE CHARGE L= 4 : 0.000129 -0.002344 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= -527.688421 SPHERE= 2 Fe1 L= 0 : -527.692171 1874.884109 SPHERE CHARGE L= 1 : 0.000817 0.000686 SPHERE CHARGE L= 2 : 0.000258 0.000085 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 : 0.000035 -0.003722 SPHERE CHARGE L= 4 : 0.000034 0.000011 SPHERE CHARGE L= 4 : 0.000129 -0.002344 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= -527.688421 SPHERE= 3 Fe1 L= 0 : -527.692171 1874.884109 SPHERE CHARGE L= 1 : 0.000817 0.000686 SPHERE CHARGE L= 2 : 0.000258 0.000085 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 : 0.000035 -0.003722 SPHERE CHARGE L= 4 : 0.000034 0.000011 SPHERE CHARGE L= 4 : 0.000129 -0.002344 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= -527.688421 SPHERE= 4 Fe1 L= 0 : -527.692171 1874.884109 SPHERE CHARGE L= 1 : 0.000817 0.000686 SPHERE CHARGE L= 2 : 0.000258 0.000085 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 : 0.000035 -0.003722 SPHERE CHARGE L= 4 : 0.000034 0.000011 SPHERE CHARGE L= 4 : 0.000129 -0.002344 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= -527.688421 SPHERE= 5 Si2 L= 0 : -125.110241 391.685659 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000416 -0.000955 SPHERE CHARGE L= 3 : 0.000107 -0.000018 SPHERE CHARGE L= 3 : 0.000131 -0.000592 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= -125.109534 SPHERE= 6 Si2 L= 0 : -125.110241 391.685659 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000416 -0.000955 SPHERE CHARGE L= 3 : 0.000107 -0.000018 SPHERE CHARGE L= 3 : 0.000131 -0.000592 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= -125.109534 SPHERE= 7 Si2 L= 0 : -125.110241 391.685659 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000416 -0.000955 SPHERE CHARGE L= 3 : 0.000107 -0.000018 SPHERE CHARGE L= 3 : 0.000131 -0.000592 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= -125.109534 SPHERE= 8 Si2 L= 0 : -125.110241 391.685659 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000416 -0.000955 SPHERE CHARGE L= 3 : 0.000107 -0.000018 SPHERE CHARGE L= 3 : 0.000131 -0.000592 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= -125.109534 PLANE WAVE CONTRIBUTION TOTAL= -0.963475 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -39.951696 SPHERE 2 Si2 = -35.671915 -------------------------------------------------------------------------------- TOTAL VALUE = -2687.778902 (H) :DEN : DENSITY INTEGRALS = -5375.557804 :DEN : DENSITY INTEGRALS = -5375.557804 (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 0.14058 0.96542 -0.82484 v5,v5c,v5x 0.14058 0.96542 -0.82484 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 2.5 100. 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 : 1.2 49. PERCENT TIME XCPOT INTERST : 1.0 38. PERCENT TIME TOTAL ENERGY : 0.1 4. PERCENT TIME REAN0, REAN3 : 0.10 0.00 TIME REANALYSE : 0.1 4. PERCENT