-------------------------------------------------- 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 = 704 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 = 0.285136161 0.000000000 L= 1 M= 0 SPHERE MM = 0.063094618 0.000000000 L= 2 M= 0 SPHERE MM = -0.053986461 0.000000000 L= 3 M= 0 SPHERE MM = 0.020847652 0.000000000 L= 3 M= 3 SPHERE MM = 0.185759680 0.144204995 L= 4 M= 0 SPHERE MM = -0.328238139 0.000000000 L= 4 M= 3 SPHERE MM = -0.055137792 -0.235835979 L= 5 M= 0 SPHERE MM = 0.555105053 0.000000000 L= 5 M= 3 SPHERE MM = -0.009785061 -0.145322302 L= 6 M= 0 SPHERE MM = -0.175776763 0.000000000 L= 6 M= 3 SPHERE MM = 0.253566374 0.029484526 L= 6 M= 6 SPHERE MM = -0.044718895 -0.145279845 L= 3 M=-3 SPHERE MM = -0.185759680 0.144204995 L= 4 M=-3 SPHERE MM = 0.055137792 -0.235835979 L= 5 M=-3 SPHERE MM = 0.009785061 -0.145322302 L= 6 M=-3 SPHERE MM = -0.253566374 0.029484526 L= 6 M=-6 SPHERE MM = -0.044718895 0.145279845 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.364 0.864 0.636 L= 0 M= 0 SPHERE MM = 0.610174590 0.000000000 L= 1 M= 0 SPHERE MM = 0.014960060 0.000000000 L= 2 M= 0 SPHERE MM = -0.101770632 0.000000000 L= 3 M= 0 SPHERE MM = -0.063586147 0.000000000 L= 3 M= 3 SPHERE MM = -0.084090526 -0.039020568 L= 4 M= 0 SPHERE MM = 0.031398173 0.000000000 L= 4 M= 3 SPHERE MM = 0.011265796 -0.011157307 L= 5 M= 0 SPHERE MM = -0.068075865 0.000000000 L= 5 M= 3 SPHERE MM = -0.020653391 0.021652906 L= 6 M= 0 SPHERE MM = -0.037496363 0.000000000 L= 6 M= 3 SPHERE MM = 0.047237276 -0.004362490 L= 6 M= 6 SPHERE MM = -0.006331705 -0.003457134 L= 3 M=-3 SPHERE MM = 0.084090526 -0.039020568 L= 4 M=-3 SPHERE MM = -0.011265796 -0.011157307 L= 5 M=-3 SPHERE MM = 0.020653391 0.021652906 L= 6 M=-3 SPHERE MM = -0.047237276 -0.004362490 L= 6 M=-6 SPHERE MM = -0.006331705 0.003457134 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.764230110 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.063821342 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.067779897 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.020170412 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.179925334 -0.141335518 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.208114426 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.061627491 0.169134867 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.532121958 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.006655164 0.139115374 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.171021295 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.245685492 -0.028070735 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.041868537 0.141302031 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.179925334 -0.141335518 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.061627491 0.169134867 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.006655164 0.139115374 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.245685492 -0.028070735 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.041868537 -0.141302031 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.585259031 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.016199597 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.103965191 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.062710881 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.084403089 0.038869721 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.031928241 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.010754811 0.011272348 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.066453595 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.019934337 -0.021518535 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.037398609 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.047161810 0.004248792 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.006366537 0.003467177 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.084403089 0.038869721 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.010754811 0.011272348 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.019934337 -0.021518535 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.047161810 0.004248792 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.006366537 -0.003467177 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.049366271 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.000726724 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.013793436 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.000677240 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.005834346 0.002869477 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.120123713 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.006489699 -0.066701112 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.022983094 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.003129897 -0.006206928 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.004755468 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.007880882 0.001413791 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.002850358 -0.003977814 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.005834346 0.002869477 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.006489699 -0.066701112 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.003129897 -0.006206928 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.007880882 0.001413791 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.002850358 0.003977814 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.195433620 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.001239536 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.002194558 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.000875266 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.000312564 -0.000150847 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000530068 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.000510984 0.000115040 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.001622270 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.000719054 0.000134371 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000097753 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.000075466 -0.000113698 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = 0.000034832 0.000010043 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.000312564 -0.000150847 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.000510984 0.000115040 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.000719054 0.000134371 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.000075466 -0.000113698 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = 0.000034832 -0.000010043 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 = 2.85628 *10**21 V / m**2 V20 TOT/SRF= 2.47361 0.10907 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 -1.42814 0.00000 0.00000 -1.42814 0.00000 0.00000 0.00000 -1.42814 0.00000 0.00000 -1.42814 0.00000 0.00000 0.00000 2.85628 0.00000 0.00000 2.85628 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 = 0.38499E+00 :EFG002: EFG = -3.06904 *10**21 V / m**2 V20 TOT/SRF= -2.65787 0.05517 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 1.53452 0.00000 0.00000 1.53452 0.00000 0.00000 0.00000 1.53452 0.00000 0.00000 1.53452 0.00000 0.00000 0.00000 -3.06904 0.00000 0.00000 -3.06904 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 -0.86575 -0.86381 -0.00194 4 -0.87976 -0.87835 -0.00141 6 -0.89196 -0.89162 -0.00034 8 -0.89994 -0.90065 0.00071 10 -0.90216 -0.90331 0.00115 12 -0.89829 -0.89907 0.00078 14 -0.88941 -0.88940 -0.00002 16 -0.87798 -0.87737 -0.00062 18 -0.86717 -0.86644 -0.00074 20 -0.85929 -0.85876 -0.00053 22 -0.85439 -0.85421 -0.00019 24 -0.85072 -0.85090 0.00019 26 -0.84652 -0.84707 0.00055 28 -0.84165 -0.84246 0.00081 30 -0.83760 -0.83841 0.00081 32 -0.83636 -0.83675 0.00039 34 -0.83940 -0.83896 -0.00043 36 -0.84716 -0.84580 -0.00136 38 -0.81931 -0.81697 -0.00233 40 -0.84751 -0.84501 -0.00250 42 -0.87781 -0.87653 -0.00128 44 -0.90214 -0.90331 0.00117 46 -0.91446 -0.91816 0.00370 48 -0.91258 -0.91689 0.00431 50 -0.89772 -0.90031 0.00258 52 -0.87449 -0.87511 0.00063 54 -0.85297 -0.85325 0.00028 56 -0.84650 -0.84666 0.00017 58 -0.85814 -0.85744 -0.00070 60 -0.87401 -0.87262 -0.00139 62 -0.87557 -0.87429 -0.00128 64 -0.85811 -0.85745 -0.00065 66 -0.83222 -0.83317 0.00095 68 -0.81111 -0.81312 0.00201 70 -0.79907 -0.80052 0.00145 72 -0.79709 -0.79704 -0.00005 74 -0.80851 -0.80677 -0.00174 76 -0.78352 -0.78457 0.00105 78 -0.81753 -0.81862 0.00109 80 -0.85159 -0.85044 -0.00115 82 -0.87298 -0.87092 -0.00206 84 -0.87541 -0.87289 -0.00252 86 -0.86308 -0.85990 -0.00319 88 -0.84315 -0.84074 -0.00242 90 -0.82433 -0.82422 -0.00011 92 -0.82276 -0.82412 0.00136 94 -0.85476 -0.85362 -0.00114 96 -0.90495 -0.90327 -0.00168 98 -0.93060 -0.93260 0.00200 100 -0.91112 -0.91030 -0.00082 102 -0.86091 -0.85926 -0.00165 104 -0.82037 -0.82175 0.00137 106 -0.79769 -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 -0.80353 -0.80549 0.00197 118 -0.82809 -0.82748 -0.00061 120 -0.82391 -0.82502 0.00111 122 -0.79681 -0.79838 0.00157 124 -0.77826 -0.77746 -0.00080 126 -0.77945 -0.77768 -0.00177 128 -0.79326 -0.79429 0.00103 130 -0.82517 -0.82633 0.00115 132 -0.88227 -0.88044 -0.00183 134 -0.93479 -0.93771 0.00292 136 -0.93849 -0.94222 0.00373 138 -0.88849 -0.88634 -0.00214 140 -0.84337 -0.84369 0.00032 142 -0.83709 -0.83750 0.00041 144 -0.81031 -0.80752 -0.00279 146 -0.75287 -0.75396 0.00110 148 -0.73838 -0.73921 0.00083 150 -0.78640 -0.78211 -0.00429 152 -0.79622 -0.79728 0.00105 154 -0.82194 -0.82025 -0.00170 156 -0.83557 -0.83525 -0.00033 158 -0.80048 -0.80158 0.00110 160 -0.74828 -0.75186 0.00358 162 -0.73853 -0.74068 0.00215 164 -0.77199 -0.77201 0.00002 166 -0.81268 -0.81381 0.00113 168 -0.84304 -0.84395 0.00091 170 -0.87770 -0.87613 -0.00157 172 -0.90397 -0.90227 -0.00171 174 -0.88346 -0.88189 -0.00157 176 -0.85357 -0.85345 -0.00012 178 -0.87691 -0.87692 0.00000 180 -0.88100 -0.88146 0.00046 182 -0.81287 -0.80944 -0.00343 184 -0.74972 -0.75467 0.00495 186 -0.81782 -0.81516 -0.00266 188 -0.81709 -0.81877 0.00168 190 -0.81548 -0.81555 0.00008 192 -0.84465 -0.84402 -0.00063 194 -0.84341 -0.84497 0.00156 196 -0.79742 -0.79246 -0.00497 198 -0.75361 -0.75095 -0.00266 200 -0.76775 -0.76843 0.00068 202 -0.82938 -0.82684 -0.00255 204 -0.86661 -0.86527 -0.00133 206 -0.85847 -0.85798 -0.00049 208 -0.84532 -0.84537 0.00005 210 -0.84024 -0.84009 -0.00015 212 -0.83486 -0.83621 0.00134 214 -0.87520 -0.87411 -0.00109 216 -0.91620 -0.92067 0.00447 218 -0.88143 -0.87945 -0.00198 220 -0.80120 -0.80409 0.00289 222 -0.80292 -0.80145 -0.00147 224 -0.84462 -0.84713 0.00251 226 -0.81354 -0.81509 0.00156 228 -0.81334 -0.81136 -0.00198 230 -0.83546 -0.83607 0.00061 232 -0.82375 -0.82523 0.00149 234 -0.78885 -0.78703 -0.00181 236 -0.77750 -0.78029 0.00279 238 -0.83112 -0.83043 -0.00069 240 -0.89636 -0.89668 0.00031 242 -0.90543 -0.90765 0.00222 244 -0.86051 -0.86083 0.00032 246 -0.81454 -0.81574 0.00121 248 -0.79980 -0.80163 0.00183 250 -0.83019 -0.82918 -0.00101 252 -0.88534 -0.88435 -0.00099 254 -0.89197 -0.89154 -0.00043 256 -0.84241 -0.84142 -0.00099 258 -0.82681 -0.82718 0.00036 260 -0.84505 -0.84452 -0.00054 262 -0.82333 -0.82111 -0.00221 264 -0.79033 -0.79059 0.00026 266 -0.79703 -0.79715 0.00012 268 -0.81221 -0.81422 0.00201 270 -0.80692 -0.80826 0.00134 272 -0.79604 -0.79749 0.00145 274 -0.81667 -0.81812 0.00145 276 -0.87452 -0.87298 -0.00154 278 -0.90983 -0.91253 0.00270 280 -0.88903 -0.89013 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 -0.83891 -0.83817 -0.00075 292 -0.83031 -0.83038 0.00008 294 -0.82390 -0.82270 -0.00120 296 -0.84131 -0.84031 -0.00100 298 -0.81750 -0.81666 -0.00084 300 -0.80161 -0.80196 0.00035 302 -0.79952 -0.79883 -0.00068 304 -0.81538 -0.81326 -0.00211 306 -0.82653 -0.82476 -0.00177 308 -0.82462 -0.82283 -0.00179 310 -0.82195 -0.82073 -0.00122 312 -0.83457 -0.83390 -0.00067 314 -0.85576 -0.85364 -0.00212 316 -0.85451 -0.85092 -0.00359 318 -0.81853 -0.81460 -0.00393 320 -0.76966 -0.76893 -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 -0.79161 0.00342 330 -0.79765 -0.79929 0.00165 332 -0.81254 -0.81179 -0.00075 334 -0.81175 -0.81407 0.00232 336 -0.81790 -0.82049 0.00259 338 -0.82593 -0.82729 0.00136 340 -0.83746 -0.83763 0.00018 342 -0.84670 -0.84707 0.00037 344 -0.84801 -0.84841 0.00040 346 -0.84103 -0.84069 -0.00034 348 -0.82944 -0.82941 -0.00003 350 -0.81662 -0.81848 0.00186 352 -0.80163 -0.80495 0.00332 354 -0.78012 -0.78449 0.00437 356 -0.75519 -0.76051 0.00532 358 -0.73972 -0.74352 0.00380 360 -0.74149 -0.74132 -0.00017 362 -0.75478 -0.75228 -0.00250 364 -0.77027 -0.76835 -0.00191 366 -0.78412 -0.78363 -0.00050 368 -0.79685 -0.79749 0.00065 370 -0.80771 -0.80950 0.00180 372 -0.82572 -0.82635 0.00063 374 -0.83301 -0.83452 0.00151 376 -0.83909 -0.84105 0.00196 378 -0.84293 -0.84494 0.00202 380 -0.84337 -0.84498 0.00161 382 -0.83974 -0.84052 0.00078 384 -0.83210 -0.83198 -0.00012 386 -0.82126 -0.82065 -0.00061 388 -0.80859 -0.80800 -0.00059 390 -0.79597 -0.79547 -0.00051 392 -0.78556 -0.78459 -0.00097 394 -0.77936 -0.77710 -0.00226 396 -0.77836 -0.77435 -0.00401 398 -0.78199 -0.77664 -0.00535 400 -0.78865 -0.78301 -0.00563 402 -0.79674 -0.79194 -0.00480 404 -0.80525 -0.80200 -0.00326 406 -0.81369 -0.81217 -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 0.56446E-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 -0.86010 -0.85969 -0.00041 16 -0.86793 -0.86777 -0.00016 18 -0.87610 -0.87609 -0.00002 20 -0.88416 -0.88417 0.00001 22 -0.89191 -0.89191 0.00000 24 -0.89907 -0.89911 0.00004 26 -0.90496 -0.90513 0.00017 28 -0.90854 -0.90892 0.00038 30 -0.90885 -0.90943 0.00058 32 -0.90542 -0.90607 0.00064 34 -0.89850 -0.89902 0.00053 36 -0.88893 -0.88918 0.00025 38 -0.86662 -0.86657 -0.00005 40 -0.84541 -0.84525 -0.00016 42 -0.82385 -0.82399 0.00013 44 -0.80811 -0.80856 0.00045 46 -0.80512 -0.80512 0.00000 48 -0.81541 -0.81484 -0.00056 50 -0.83313 -0.83284 -0.00029 52 -0.85198 -0.85229 0.00031 54 -0.86782 -0.86838 0.00056 56 -0.87877 -0.87926 0.00049 58 -0.88610 -0.88640 0.00030 60 -0.89351 -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 -0.90901 0.00047 72 -0.89409 -0.89440 0.00031 74 -0.87638 -0.87645 0.00006 76 -0.85696 -0.85700 0.00004 78 -0.83204 -0.83189 -0.00015 80 -0.80220 -0.80263 0.00044 82 -0.78405 -0.78510 0.00105 84 -0.79053 -0.79081 0.00028 86 -0.81571 -0.81560 -0.00011 88 -0.84601 -0.84619 0.00019 90 -0.87358 -0.87367 0.00009 92 -0.89207 -0.89184 -0.00023 94 -0.89548 -0.89523 -0.00025 96 -0.88935 -0.88952 0.00017 98 -0.88781 -0.88797 0.00016 100 -0.89377 -0.89366 -0.00011 102 -0.90024 -0.89980 -0.00044 104 -0.90174 -0.90127 -0.00048 106 -0.89657 -0.89626 -0.00031 108 -0.88685 -0.88657 -0.00028 110 -0.87688 -0.87675 -0.00014 112 -0.87180 -0.87181 0.00000 114 -0.86114 -0.86105 -0.00009 116 -0.83400 -0.83351 -0.00049 118 -0.80614 -0.80541 -0.00072 120 -0.79723 -0.79689 -0.00034 122 -0.81499 -0.81484 -0.00015 124 -0.84403 -0.84425 0.00022 126 -0.87337 -0.87322 -0.00015 128 -0.90218 -0.90196 -0.00021 130 -0.91663 -0.91638 -0.00024 132 -0.90480 -0.90433 -0.00048 134 -0.88747 -0.88762 0.00015 136 -0.88631 -0.88650 0.00019 138 -0.88849 -0.88875 0.00025 140 -0.88151 -0.88191 0.00040 142 -0.87003 -0.87034 0.00031 144 -0.86115 -0.86124 0.00009 146 -0.86171 -0.86179 0.00008 148 -0.87006 -0.87005 -0.00001 150 -0.87302 -0.87302 0.00000 152 -0.86396 -0.86440 0.00044 154 -0.84634 -0.84672 0.00039 156 -0.83130 -0.83108 -0.00022 158 -0.83375 -0.83372 -0.00003 160 -0.85335 -0.85325 -0.00010 162 -0.86891 -0.86889 -0.00001 164 -0.88568 -0.88558 -0.00011 166 -0.90862 -0.90936 0.00074 168 -0.91169 -0.91188 0.00018 170 -0.89301 -0.89303 0.00002 172 -0.89129 -0.89134 0.00004 174 -0.90318 -0.90281 -0.00037 176 -0.89210 -0.89212 0.00002 178 -0.85957 -0.85975 0.00018 180 -0.83130 -0.83119 -0.00010 182 -0.82645 -0.82657 0.00012 184 -0.84807 -0.84797 -0.00010 186 -0.86155 -0.86200 0.00045 188 -0.87784 -0.87755 -0.00029 190 -0.88249 -0.88260 0.00011 192 -0.87503 -0.87528 0.00025 194 -0.86152 -0.86204 0.00051 196 -0.86518 -0.86539 0.00021 198 -0.87255 -0.87251 -0.00004 200 -0.86567 -0.86574 0.00007 202 -0.86849 -0.86843 -0.00006 204 -0.88219 -0.88204 -0.00015 206 -0.88138 -0.88149 0.00011 208 -0.88503 -0.88531 0.00027 210 -0.91062 -0.91004 -0.00058 212 -0.91535 -0.91579 0.00045 214 -0.87714 -0.87679 -0.00035 216 -0.82294 -0.82223 -0.00071 218 -0.79336 -0.79351 0.00015 220 -0.80938 -0.80910 -0.00028 222 -0.84671 -0.84696 0.00025 224 -0.88081 -0.88076 -0.00005 226 -0.90905 -0.90828 -0.00078 228 -0.91807 -0.91799 -0.00008 230 -0.89928 -0.89881 -0.00046 232 -0.87719 -0.87695 -0.00024 234 -0.87168 -0.87174 0.00006 236 -0.85786 -0.85773 -0.00013 238 -0.83308 -0.83311 0.00003 240 -0.82916 -0.82882 -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 -0.79285 -0.79405 0.00120 256 -0.78868 -0.78872 0.00004 258 -0.82261 -0.82225 -0.00036 260 -0.87478 -0.87502 0.00024 262 -0.91445 -0.91430 -0.00016 264 -0.93953 -0.94042 0.00089 266 -0.93307 -0.93342 0.00035 268 -0.90133 -0.90058 -0.00075 270 -0.87268 -0.87298 0.00030 272 -0.85168 -0.85190 0.00022 274 -0.82123 -0.82067 -0.00057 276 -0.79389 -0.79499 0.00111 278 -0.79799 -0.79818 0.00019 280 -0.82429 -0.82402 -0.00027 282 -0.85684 -0.85702 0.00018 284 -0.88404 -0.88376 -0.00028 286 -0.88650 -0.88645 -0.00004 288 -0.86082 -0.86077 -0.00005 290 -0.82609 -0.82620 0.00011 292 -0.80920 -0.80884 -0.00036 294 -0.82190 -0.82132 -0.00058 296 -0.85481 -0.85512 0.00030 298 -0.89757 -0.89734 -0.00022 300 -0.92480 -0.92468 -0.00011 302 -0.93302 -0.93344 0.00042 304 -0.91603 -0.91593 -0.00011 306 -0.88516 -0.88532 0.00017 308 -0.85491 -0.85549 0.00058 310 -0.82561 -0.82515 -0.00047 312 -0.79705 -0.79660 -0.00044 314 -0.78488 -0.78534 0.00046 316 -0.79899 -0.79902 0.00002 318 -0.82731 -0.82744 0.00013 320 -0.85489 -0.85506 0.00017 322 -0.87069 -0.87062 -0.00007 324 -0.87032 -0.87036 0.00003 326 -0.85935 -0.85937 0.00002 328 -0.84830 -0.84799 -0.00031 330 -0.84592 -0.84590 -0.00001 332 -0.85712 -0.85782 0.00070 334 -0.88088 -0.88061 -0.00027 336 -0.89370 -0.89292 -0.00078 338 -0.90195 -0.90121 -0.00074 340 -0.89900 -0.89864 -0.00036 342 -0.88455 -0.88460 0.00004 344 -0.86365 -0.86395 0.00030 346 -0.84147 -0.84150 0.00003 348 -0.82167 -0.82122 -0.00046 350 -0.80943 -0.80893 -0.00050 352 -0.81012 -0.80978 -0.00034 354 -0.82312 -0.82290 -0.00022 356 -0.84164 -0.84157 -0.00007 358 -0.85837 -0.85834 -0.00003 360 -0.86894 -0.86889 -0.00005 362 -0.87264 -0.87261 -0.00003 364 -0.87153 -0.87152 -0.00001 366 -0.86899 -0.86909 0.00010 368 -0.86912 -0.86937 0.00025 370 -0.87536 -0.87539 0.00002 372 -0.87392 -0.87390 -0.00003 374 -0.87435 -0.87437 0.00002 376 -0.87287 -0.87304 0.00017 378 -0.86879 -0.86915 0.00036 380 -0.86237 -0.86287 0.00050 382 -0.85479 -0.85533 0.00054 384 -0.84769 -0.84815 0.00046 386 -0.84276 -0.84309 0.00033 388 -0.84128 -0.84148 0.00021 390 -0.84356 -0.84369 0.00013 392 -0.84881 -0.84890 0.00008 394 -0.85544 -0.85551 0.00007 396 -0.86176 -0.86183 0.00007 398 -0.86662 -0.86669 0.00007 400 -0.86961 -0.86968 0.00007 402 -0.87102 -0.87110 0.00007 404 -0.87165 -0.87171 0.00006 406 -0.87233 -0.87236 0.00002 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.36101E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.000 and MAX DIFF: 0.36101E-03 0.11975E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.84022E+00 0.00000E+00 -0.84022E+00 0.00000E+00 0 0 1 0.28273E-17 -0.48793E-17 0.28273E-17 -0.48793E-17 0 0 2 0.70738E-02 -0.67447E-17 0.70738E-02 -0.67447E-17 0 0 3 0.83029E-19 -0.79672E-18 0.83029E-19 -0.79672E-18 0 0 4 -0.53950E-02 -0.10160E-16 -0.53950E-02 -0.10160E-16 0 0 5 -0.40218E-17 -0.67728E-17 -0.40218E-17 -0.67728E-17 0 0 6 0.42986E-03 0.11956E-16 0.42986E-03 0.11956E-16 0 0 7 -0.30032E-17 -0.51984E-17 -0.30032E-17 -0.51984E-17 0 0 8 0.28580E-03 -0.25983E-18 0.28580E-03 -0.25983E-18 0 0 9 0.58827E-17 -0.24367E-17 0.58827E-17 -0.24367E-17 0 0 10 0.10693E-03 -0.69054E-17 0.10693E-03 -0.69054E-17 0 0 11 -0.28271E-17 0.18697E-17 -0.28271E-17 0.18697E-17 0 0 12 0.12740E-03 -0.25372E-16 0.12740E-03 -0.25372E-16 0 0 13 0.13773E-17 -0.98147E-17 0.13773E-17 -0.98147E-17 0 0 14 -0.61053E-04 -0.46344E-17 -0.61053E-04 -0.46344E-17 0 0 15 0.18060E-17 -0.59658E-17 0.18060E-17 -0.59658E-17 0 0 16 -0.33302E-05 -0.22804E-16 -0.33302E-05 -0.22804E-16 0 0 17 0.82184E-18 0.15563E-17 0.82184E-18 0.15563E-17 0 0 18 -0.27590E-04 0.00000E+00 -0.27590E-04 0.00000E+00 0 0 19 -0.74790E-17 0.14650E-17 -0.74790E-17 0.14650E-17 0 0 20 -0.31317E-05 0.37636E-17 -0.31317E-05 0.37636E-17 0 0 21 0.30674E-17 0.37811E-17 0.30674E-17 0.37811E-17 0 0 22 0.31028E-04 -0.13967E-16 0.31028E-04 -0.13967E-16 0 0 23 0.40650E-18 0.43090E-17 0.40650E-18 0.43090E-17 0 0 24 -0.80205E-05 0.84392E-17 -0.80205E-05 0.84392E-17 0 0 25 0.46109E-17 0.43716E-17 0.46109E-17 0.43716E-17 0 0 26 -0.16562E-04 -0.89691E-17 -0.16562E-04 -0.89691E-17 0 0 27 -0.10093E-17 0.24367E-17 -0.10093E-17 0.24367E-17 0 0 28 0.12695E-04 -0.11741E-16 0.12695E-04 -0.11741E-16 0 0 29 -0.36540E-17 0.57444E-17 -0.36540E-17 0.57444E-17 0 0 30 0.89034E-05 -0.21741E-16 0.89034E-05 -0.21741E-16 0 0 31 -0.26354E-17 -0.10901E-17 -0.26354E-17 -0.10901E-17 0 0 32 -0.15487E-04 0.34372E-17 -0.15487E-04 0.34372E-17 0 0 33 0.47904E-17 0.89501E-17 0.47904E-17 0.89501E-17 0 0 34 -0.30830E-05 0.12035E-17 -0.30830E-05 0.12035E-17 0 0 35 -0.10435E-17 0.34704E-17 -0.10435E-17 0.34704E-17 0 0 36 0.16634E-04 0.00000E+00 0.16634E-04 0.00000E+00 0 0 37 -0.10435E-17 -0.34704E-17 -0.10435E-17 -0.34704E-17 0 0 38 -0.30830E-05 -0.15667E-17 -0.30830E-05 -0.15667E-17 0 0 39 0.47904E-17 -0.89501E-17 0.47904E-17 -0.89501E-17 0 0 40 -0.15487E-04 -0.34590E-17 -0.15487E-04 -0.34590E-17 0 0 41 -0.26354E-17 0.10901E-17 -0.26354E-17 0.10901E-17 0 0 42 0.89034E-05 0.21751E-16 0.89034E-05 0.21751E-16 0 0 43 -0.36540E-17 -0.57444E-17 -0.36540E-17 -0.57444E-17 0 0 44 0.12695E-04 0.11619E-16 0.12695E-04 0.11619E-16 0 0 45 -0.10093E-17 -0.24367E-17 -0.10093E-17 -0.24367E-17 0 0 46 -0.16562E-04 0.90093E-17 -0.16562E-04 0.90093E-17 0 0 47 0.46109E-17 -0.43716E-17 0.46109E-17 -0.43716E-17 0 0 48 -0.80205E-05 -0.83916E-17 -0.80205E-05 -0.83916E-17 0 0 49 0.40650E-18 -0.43090E-17 0.40650E-18 -0.43090E-17 0 0 50 0.31028E-04 0.13641E-16 0.31028E-04 0.13641E-16 0 0 51 0.30674E-17 -0.37811E-17 0.30674E-17 -0.37811E-17 0 0 52 -0.31317E-05 -0.27016E-17 -0.31317E-05 -0.27016E-17 0 0 53 -0.74790E-17 -0.14650E-17 -0.74790E-17 -0.14650E-17 0 0 54 -0.27590E-04 0.00000E+00 -0.27590E-04 0.00000E+00 0 0 55 0.82184E-18 -0.15563E-17 0.82184E-18 -0.15563E-17 0 0 56 -0.33302E-05 0.23257E-16 -0.33302E-05 0.23257E-16 0 0 57 0.18060E-17 0.59658E-17 0.18060E-17 0.59658E-17 0 0 58 -0.61053E-04 0.40034E-17 -0.61053E-04 0.40034E-17 0 0 59 0.13773E-17 0.98147E-17 0.13773E-17 0.98147E-17 0 0 60 0.12740E-03 0.25382E-16 0.12740E-03 0.25382E-16 0 0 61 -0.28271E-17 -0.18697E-17 -0.28271E-17 -0.18697E-17 0 0 62 0.10693E-03 0.51371E-17 0.10693E-03 0.51371E-17 0 0 63 0.58827E-17 0.24367E-17 0.58827E-17 0.24367E-17 0 0 64 0.28580E-03 0.19086E-17 0.28580E-03 0.19086E-17 0 0 65 -0.30032E-17 0.51984E-17 -0.30032E-17 0.51984E-17 0 0 66 0.42986E-03 -0.12023E-16 0.42986E-03 -0.12023E-16 0 0 67 -0.40218E-17 0.67728E-17 -0.40218E-17 0.67728E-17 0 0 68 -0.53950E-02 0.11966E-16 -0.53950E-02 0.11966E-16 0 0 69 0.83029E-19 0.79672E-18 0.83029E-19 0.79672E-18 0 0 70 0.70738E-02 0.49678E-17 0.70738E-02 0.49678E-17 0 0 71 0.28273E-17 0.48793E-17 0.28273E-17 0.48793E-17 v-mean, v0,u0 (1.892015852361968E-002,-7.581818206713573E-018) (6.769550741623232E-003,-7.581818206713573E-018) (284.627769392344,0.000000000000000E+000) (-1.215060778199645E-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 : -527.694625 1874.882476 SPHERE CHARGE L= 1 : 0.000818 0.000685 SPHERE CHARGE L= 2 : 0.000263 0.000098 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001147 0.001010 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000035 -0.003698 SPHERE CHARGE L= 4 : 0.000034 0.000011 SPHERE CHARGE L= 4 : 0.000129 -0.002345 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= -527.690869 SPHERE= 2 Fe1 L= 0 : -527.694625 1874.882476 SPHERE CHARGE L= 1 : 0.000818 0.000685 SPHERE CHARGE L= 2 : 0.000263 0.000098 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001147 0.001010 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000035 -0.003698 SPHERE CHARGE L= 4 : 0.000034 0.000011 SPHERE CHARGE L= 4 : 0.000129 -0.002345 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= -527.690869 SPHERE= 3 Fe1 L= 0 : -527.694625 1874.882476 SPHERE CHARGE L= 1 : 0.000818 0.000685 SPHERE CHARGE L= 2 : 0.000263 0.000098 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001147 0.001010 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000035 -0.003698 SPHERE CHARGE L= 4 : 0.000034 0.000011 SPHERE CHARGE L= 4 : 0.000129 -0.002345 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= -527.690869 SPHERE= 4 Fe1 L= 0 : -527.694625 1874.882476 SPHERE CHARGE L= 1 : 0.000818 0.000685 SPHERE CHARGE L= 2 : 0.000263 0.000098 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001147 0.001010 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000035 -0.003698 SPHERE CHARGE L= 4 : 0.000034 0.000011 SPHERE CHARGE L= 4 : 0.000129 -0.002345 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= -527.690869 SPHERE= 5 Si2 L= 0 : -125.109970 391.685955 SPHERE CHARGE L= 1 : -0.000045 -0.000196 SPHERE CHARGE L= 2 : 0.000416 -0.000955 SPHERE CHARGE L= 3 : 0.000106 -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= -125.109263 SPHERE= 6 Si2 L= 0 : -125.109970 391.685955 SPHERE CHARGE L= 1 : -0.000045 -0.000196 SPHERE CHARGE L= 2 : 0.000416 -0.000955 SPHERE CHARGE L= 3 : 0.000106 -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= -125.109263 SPHERE= 7 Si2 L= 0 : -125.109970 391.685955 SPHERE CHARGE L= 1 : -0.000045 -0.000196 SPHERE CHARGE L= 2 : 0.000416 -0.000955 SPHERE CHARGE L= 3 : 0.000106 -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= -125.109263 SPHERE= 8 Si2 L= 0 : -125.109970 391.685955 SPHERE CHARGE L= 1 : -0.000045 -0.000196 SPHERE CHARGE L= 2 : 0.000416 -0.000955 SPHERE CHARGE L= 3 : 0.000106 -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= -125.109263 PLANE WAVE CONTRIBUTION TOTAL= -0.963401 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -39.948657 SPHERE 2 Si2 = -35.672033 -------------------------------------------------------------------------------- TOTAL VALUE = -2687.784620 (H) :DEN : DENSITY INTEGRALS = -5375.569239 :DEN : DENSITY INTEGRALS = -5375.569239 (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 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 =====>>> 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 47. 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