-------------------------------------------------- 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 = 869 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 = 0.285133996 0.000000000 L= 1 M= 0 SPHERE MM = 0.063101615 0.000000000 L= 2 M= 0 SPHERE MM = -0.054107086 0.000000000 L= 3 M= 0 SPHERE MM = 0.020846303 0.000000000 L= 3 M= 3 SPHERE MM = 0.185748143 0.144212233 L= 4 M= 0 SPHERE MM = -0.326934423 0.000000000 L= 4 M= 3 SPHERE MM = -0.055126306 -0.235848750 L= 5 M= 0 SPHERE MM = 0.555137119 0.000000000 L= 5 M= 3 SPHERE MM = -0.009743889 -0.145304921 L= 6 M= 0 SPHERE MM = -0.175745541 0.000000000 L= 6 M= 3 SPHERE MM = 0.253608205 0.029499646 L= 6 M= 6 SPHERE MM = -0.044661400 -0.145251413 L= 3 M=-3 SPHERE MM = -0.185748143 0.144212233 L= 4 M=-3 SPHERE MM = 0.055126306 -0.235848750 L= 5 M=-3 SPHERE MM = 0.009743889 -0.145304921 L= 6 M=-3 SPHERE MM = -0.253608205 0.029499646 L= 6 M=-6 SPHERE MM = -0.044661400 0.145251413 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.364 0.864 0.636 L= 0 M= 0 SPHERE MM = 0.610182973 0.000000000 L= 1 M= 0 SPHERE MM = 0.014961142 0.000000000 L= 2 M= 0 SPHERE MM = -0.101785971 0.000000000 L= 3 M= 0 SPHERE MM = -0.063560992 0.000000000 L= 3 M= 3 SPHERE MM = -0.084102007 -0.039026778 L= 4 M= 0 SPHERE MM = 0.031408342 0.000000000 L= 4 M= 3 SPHERE MM = 0.011254997 -0.011149975 L= 5 M= 0 SPHERE MM = -0.068055430 0.000000000 L= 5 M= 3 SPHERE MM = -0.020655872 0.021623861 L= 6 M= 0 SPHERE MM = -0.037461518 0.000000000 L= 6 M= 3 SPHERE MM = 0.047236804 -0.004343623 L= 6 M= 6 SPHERE MM = -0.006339202 -0.003472027 L= 3 M=-3 SPHERE MM = 0.084102007 -0.039026778 L= 4 M=-3 SPHERE MM = -0.011254997 -0.011149975 L= 5 M=-3 SPHERE MM = 0.020655872 0.021623861 L= 6 M=-3 SPHERE MM = -0.047236804 -0.004343623 L= 6 M=-6 SPHERE MM = -0.006339202 0.003472027 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.764241040 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.063844512 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.067843979 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.020186147 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.179922071 -0.141342092 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.207292430 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.061617807 0.169154464 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.532153369 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.006627387 0.139096245 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.171024078 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.245708813 -0.028105100 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.041827368 0.141255387 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.179922071 -0.141342092 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.061617807 0.169154464 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.006627387 0.139096245 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.245708813 -0.028105100 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.041827368 -0.141255387 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.585253841 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.016197942 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.103987889 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.062696241 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.084421520 0.038869901 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.031937277 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.010746810 0.011270783 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.066423038 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.019937930 -0.021483124 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.037370569 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.047157092 0.004235799 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.006376430 0.003482773 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.084421520 0.038869901 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.010746810 0.011270783 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.019937930 -0.021483124 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.047157092 0.004235799 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.006376430 -0.003482773 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.049375036 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.000742897 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.013736893 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.000660156 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.005826072 0.002870141 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.119641994 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.006491501 -0.066694287 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.022983750 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.003116502 -0.006208676 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.004721463 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.007899391 0.001394546 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.002834032 -0.003996025 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.005826072 0.002870141 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.006491501 -0.066694287 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.003116502 -0.006208676 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.007899391 0.001394546 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.002834032 0.003996025 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.195436814 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.001236800 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.002201918 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.000864751 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.000319513 -0.000156877 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000528935 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.000508188 0.000120808 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.001632392 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.000717942 0.000140738 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000090949 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.000079712 -0.000107824 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = 0.000037228 0.000010745 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.000319513 -0.000156877 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.000508188 0.000120808 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.000717942 0.000140738 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.000079712 -0.000107824 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = 0.000037228 -0.000010745 1 ---------------------------------------- C O N V E R G E N C E PARAMETERS ---------------------------------------- CONVERGENCE PARAMETER FOR PSEUDOCHARGE: NCON= 9 MAXIMAL VALUE OF RMT(JATOM)*ABSK(NKK) : RK =27.07096 amass, r0: 55.7999992370605 8.665567264601546E-005 nuc: 1 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64200E+00 :EFG001: EFG = 2.85197 *10**21 V / m**2 V20 TOT/SRF= 2.46988 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 -1.42599 0.00000 0.00000 -1.42599 0.00000 0.00000 0.00000 -1.42599 0.00000 0.00000 -1.42599 0.00000 0.00000 0.00000 2.85197 0.00000 0.00000 2.85197 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 = -3.07075 *10**21 V / m**2 V20 TOT/SRF= -2.65935 0.05514 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 1.53538 0.00000 0.00000 1.53538 0.00000 0.00000 0.00000 1.53538 0.00000 0.00000 1.53538 0.00000 0.00000 0.00000 -3.07075 0.00000 0.00000 -3.07075 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 -0.86577 -0.86382 -0.00194 4 -0.87977 -0.87836 -0.00141 6 -0.89197 -0.89163 -0.00034 8 -0.89996 -0.90066 0.00071 10 -0.90217 -0.90332 0.00115 12 -0.89831 -0.89908 0.00078 14 -0.88943 -0.88942 -0.00002 16 -0.87801 -0.87739 -0.00062 18 -0.86720 -0.86646 -0.00074 20 -0.85931 -0.85879 -0.00052 22 -0.85442 -0.85423 -0.00019 24 -0.85074 -0.85093 0.00019 26 -0.84654 -0.84709 0.00055 28 -0.84168 -0.84249 0.00082 30 -0.83763 -0.83844 0.00081 32 -0.83639 -0.83678 0.00039 34 -0.83942 -0.83899 -0.00043 36 -0.84718 -0.84582 -0.00136 38 -0.81931 -0.81697 -0.00234 40 -0.84750 -0.84500 -0.00250 42 -0.87780 -0.87653 -0.00128 44 -0.90213 -0.90330 0.00117 46 -0.91445 -0.91815 0.00370 48 -0.91257 -0.91688 0.00431 50 -0.89773 -0.90031 0.00258 52 -0.87450 -0.87513 0.00063 54 -0.85299 -0.85327 0.00028 56 -0.84652 -0.84669 0.00017 58 -0.85816 -0.85745 -0.00070 60 -0.87403 -0.87263 -0.00140 62 -0.87558 -0.87430 -0.00128 64 -0.85813 -0.85747 -0.00065 66 -0.83225 -0.83319 0.00095 68 -0.81114 -0.81315 0.00201 70 -0.79909 -0.80054 0.00145 72 -0.79711 -0.79705 -0.00006 74 -0.80852 -0.80677 -0.00174 76 -0.78351 -0.78456 0.00105 78 -0.81752 -0.81861 0.00109 80 -0.85158 -0.85043 -0.00114 82 -0.87296 -0.87090 -0.00206 84 -0.87539 -0.87286 -0.00252 86 -0.86307 -0.85988 -0.00319 88 -0.84315 -0.84073 -0.00242 90 -0.82435 -0.82424 -0.00011 92 -0.82279 -0.82415 0.00136 94 -0.85478 -0.85364 -0.00114 96 -0.90495 -0.90327 -0.00168 98 -0.93058 -0.93258 0.00200 100 -0.91112 -0.91029 -0.00082 102 -0.86092 -0.85927 -0.00165 104 -0.82040 -0.82178 0.00137 106 -0.79772 -0.79843 0.00072 108 -0.77294 -0.77250 -0.00043 110 -0.75685 -0.75730 0.00045 112 -0.75041 -0.74935 -0.00106 114 -0.77642 -0.77861 0.00219 116 -0.80354 -0.80551 0.00196 118 -0.82809 -0.82748 -0.00061 120 -0.82390 -0.82502 0.00111 122 -0.79679 -0.79836 0.00157 124 -0.77824 -0.77744 -0.00080 126 -0.77945 -0.77767 -0.00177 128 -0.79328 -0.79431 0.00103 130 -0.82520 -0.82636 0.00115 132 -0.88227 -0.88044 -0.00183 134 -0.93477 -0.93769 0.00292 136 -0.93847 -0.94220 0.00373 138 -0.88849 -0.88634 -0.00215 140 -0.84340 -0.84371 0.00032 142 -0.83712 -0.83752 0.00041 144 -0.81031 -0.80752 -0.00279 146 -0.75285 -0.75395 0.00110 148 -0.73836 -0.73920 0.00083 150 -0.78641 -0.78213 -0.00428 152 -0.79625 -0.79730 0.00105 154 -0.82197 -0.82028 -0.00170 156 -0.83560 -0.83527 -0.00033 158 -0.80049 -0.80159 0.00110 160 -0.74827 -0.75185 0.00358 162 -0.73851 -0.74066 0.00216 164 -0.77199 -0.77201 0.00002 166 -0.81271 -0.81383 0.00113 168 -0.84307 -0.84398 0.00091 170 -0.87771 -0.87613 -0.00157 172 -0.90397 -0.90226 -0.00171 174 -0.88347 -0.88190 -0.00157 176 -0.85359 -0.85348 -0.00012 178 -0.87693 -0.87694 0.00000 180 -0.88099 -0.88145 0.00046 182 -0.81285 -0.80942 -0.00343 184 -0.74970 -0.75466 0.00495 186 -0.81785 -0.81518 -0.00266 188 -0.81711 -0.81879 0.00168 190 -0.81550 -0.81557 0.00007 192 -0.84467 -0.84404 -0.00063 194 -0.84343 -0.84500 0.00157 196 -0.79744 -0.79247 -0.00497 198 -0.75360 -0.75095 -0.00266 200 -0.76774 -0.76842 0.00068 202 -0.82938 -0.82684 -0.00255 204 -0.86663 -0.86529 -0.00133 206 -0.85849 -0.85800 -0.00049 208 -0.84534 -0.84539 0.00005 210 -0.84026 -0.84011 -0.00015 212 -0.83489 -0.83624 0.00134 214 -0.87523 -0.87414 -0.00109 216 -0.91620 -0.92067 0.00447 218 -0.88141 -0.87943 -0.00198 220 -0.80119 -0.80408 0.00289 222 -0.80294 -0.80146 -0.00147 224 -0.84464 -0.84715 0.00251 226 -0.81353 -0.81509 0.00156 228 -0.81333 -0.81135 -0.00198 230 -0.83546 -0.83608 0.00061 232 -0.82377 -0.82526 0.00149 234 -0.78887 -0.78705 -0.00181 236 -0.77750 -0.78029 0.00278 238 -0.83111 -0.83042 -0.00069 240 -0.89636 -0.89667 0.00032 242 -0.90544 -0.90766 0.00222 244 -0.86053 -0.86085 0.00032 246 -0.81456 -0.81577 0.00121 248 -0.79982 -0.80166 0.00183 250 -0.83021 -0.82920 -0.00101 252 -0.88534 -0.88435 -0.00099 254 -0.89195 -0.89152 -0.00043 256 -0.84240 -0.84141 -0.00099 258 -0.82683 -0.82719 0.00036 260 -0.84508 -0.84454 -0.00054 262 -0.82332 -0.82111 -0.00221 264 -0.79029 -0.79056 0.00027 266 -0.79700 -0.79713 0.00012 268 -0.81221 -0.81423 0.00201 270 -0.80695 -0.80829 0.00134 272 -0.79606 -0.79751 0.00145 274 -0.81667 -0.81812 0.00145 276 -0.87450 -0.87296 -0.00154 278 -0.90981 -0.91251 0.00270 280 -0.88903 -0.89012 0.00110 282 -0.82990 -0.82773 -0.00216 284 -0.78129 -0.78030 -0.00099 286 -0.77646 -0.77641 -0.00005 288 -0.81179 -0.80987 -0.00193 290 -0.83890 -0.83816 -0.00075 292 -0.83030 -0.83038 0.00007 294 -0.82392 -0.82272 -0.00120 296 -0.84133 -0.84034 -0.00100 298 -0.81751 -0.81667 -0.00084 300 -0.80159 -0.80194 0.00035 302 -0.79949 -0.79881 -0.00068 304 -0.81537 -0.81326 -0.00212 306 -0.82655 -0.82477 -0.00177 308 -0.82465 -0.82286 -0.00179 310 -0.82197 -0.82075 -0.00122 312 -0.83457 -0.83390 -0.00067 314 -0.85574 -0.85362 -0.00212 316 -0.85448 -0.85089 -0.00359 318 -0.81851 -0.81458 -0.00393 320 -0.76964 -0.76892 -0.00072 322 -0.74388 -0.74536 0.00148 324 -0.75250 -0.75336 0.00087 326 -0.77438 -0.77631 0.00192 328 -0.78819 -0.79161 0.00342 330 -0.79767 -0.79931 0.00165 332 -0.81257 -0.81182 -0.00075 334 -0.81178 -0.81410 0.00232 336 -0.81791 -0.82050 0.00259 338 -0.82593 -0.82729 0.00136 340 -0.83746 -0.83764 0.00018 342 -0.84672 -0.84709 0.00037 344 -0.84804 -0.84844 0.00040 346 -0.84106 -0.84072 -0.00034 348 -0.82945 -0.82943 -0.00003 350 -0.81662 -0.81848 0.00186 352 -0.80162 -0.80494 0.00332 354 -0.78011 -0.78447 0.00437 356 -0.75517 -0.76050 0.00532 358 -0.73970 -0.74350 0.00380 360 -0.74147 -0.74131 -0.00017 362 -0.75477 -0.75227 -0.00250 364 -0.77027 -0.76836 -0.00191 366 -0.78414 -0.78364 -0.00050 368 -0.79687 -0.79752 0.00065 370 -0.80773 -0.80953 0.00180 372 -0.82574 -0.82638 0.00064 374 -0.83304 -0.83454 0.00151 376 -0.83912 -0.84108 0.00196 378 -0.84295 -0.84497 0.00202 380 -0.84340 -0.84501 0.00161 382 -0.83976 -0.84054 0.00078 384 -0.83212 -0.83200 -0.00012 386 -0.82128 -0.82067 -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 -0.00227 396 -0.77837 -0.77436 -0.00401 398 -0.78200 -0.77665 -0.00535 400 -0.78866 -0.78303 -0.00563 402 -0.79676 -0.79196 -0.00480 404 -0.80527 -0.80202 -0.00326 406 -0.81371 -0.81219 -0.00151 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.18862E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.260 and MAX DIFF: 0.18862E-02 0.56460E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.87234 -0.87206 -0.00028 4 -0.86193 -0.86136 -0.00057 6 -0.85389 -0.85313 -0.00076 8 -0.84961 -0.84875 -0.00086 10 -0.84966 -0.84882 -0.00084 12 -0.85356 -0.85289 -0.00068 14 -0.86009 -0.85968 -0.00041 16 -0.86792 -0.86776 -0.00016 18 -0.87609 -0.87608 -0.00002 20 -0.88415 -0.88416 0.00001 22 -0.89190 -0.89190 0.00000 24 -0.89906 -0.89910 0.00004 26 -0.90494 -0.90512 0.00017 28 -0.90852 -0.90891 0.00038 30 -0.90884 -0.90941 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 -0.84540 -0.84525 -0.00016 42 -0.82384 -0.82398 0.00013 44 -0.80810 -0.80855 0.00045 46 -0.80511 -0.80511 0.00000 48 -0.81539 -0.81483 -0.00056 50 -0.83312 -0.83283 -0.00029 52 -0.85197 -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 -0.91733 -0.91766 0.00033 70 -0.90854 -0.90901 0.00047 72 -0.89409 -0.89440 0.00031 74 -0.87638 -0.87644 0.00006 76 -0.85696 -0.85700 0.00004 78 -0.83203 -0.83189 -0.00015 80 -0.80219 -0.80263 0.00044 82 -0.78404 -0.78509 0.00105 84 -0.79052 -0.79080 0.00028 86 -0.81570 -0.81558 -0.00011 88 -0.84600 -0.84618 0.00019 90 -0.87358 -0.87367 0.00009 92 -0.89208 -0.89184 -0.00023 94 -0.89549 -0.89524 -0.00025 96 -0.88936 -0.88953 0.00017 98 -0.88782 -0.88798 0.00016 100 -0.89378 -0.89366 -0.00011 102 -0.90025 -0.89981 -0.00044 104 -0.90175 -0.90128 -0.00048 106 -0.89657 -0.89626 -0.00031 108 -0.88684 -0.88657 -0.00028 110 -0.87688 -0.87674 -0.00014 112 -0.87181 -0.87181 0.00000 114 -0.86114 -0.86105 -0.00009 116 -0.83400 -0.83351 -0.00049 118 -0.80613 -0.80540 -0.00072 120 -0.79722 -0.79688 -0.00034 122 -0.81498 -0.81483 -0.00015 124 -0.84402 -0.84424 0.00022 126 -0.87337 -0.87321 -0.00015 128 -0.90218 -0.90197 -0.00021 130 -0.91663 -0.91639 -0.00024 132 -0.90481 -0.90433 -0.00048 134 -0.88748 -0.88762 0.00015 136 -0.88631 -0.88650 0.00019 138 -0.88850 -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 -0.87303 -0.87303 0.00000 152 -0.86397 -0.86441 0.00044 154 -0.84634 -0.84672 0.00039 156 -0.83130 -0.83108 -0.00022 158 -0.83375 -0.83371 -0.00003 160 -0.85335 -0.85325 -0.00010 162 -0.86890 -0.86889 -0.00001 164 -0.88568 -0.88557 -0.00011 166 -0.90861 -0.90935 0.00074 168 -0.91169 -0.91187 0.00018 170 -0.89301 -0.89303 0.00002 172 -0.89130 -0.89135 0.00004 174 -0.90318 -0.90281 -0.00037 176 -0.89209 -0.89211 0.00002 178 -0.85956 -0.85974 0.00018 180 -0.83128 -0.83118 -0.00010 182 -0.82644 -0.82656 0.00012 184 -0.84807 -0.84797 -0.00010 186 -0.86155 -0.86200 0.00045 188 -0.87785 -0.87756 -0.00029 190 -0.88249 -0.88260 0.00011 192 -0.87503 -0.87528 0.00025 194 -0.86153 -0.86204 0.00051 196 -0.86518 -0.86540 0.00021 198 -0.87256 -0.87252 -0.00004 200 -0.86567 -0.86574 0.00007 202 -0.86849 -0.86842 -0.00006 204 -0.88217 -0.88202 -0.00015 206 -0.88137 -0.88148 0.00011 208 -0.88504 -0.88531 0.00027 210 -0.91062 -0.91005 -0.00058 212 -0.91534 -0.91578 0.00045 214 -0.87712 -0.87678 -0.00035 216 -0.82293 -0.82222 -0.00071 218 -0.79334 -0.79350 0.00015 220 -0.80937 -0.80909 -0.00028 222 -0.84671 -0.84696 0.00025 224 -0.88081 -0.88076 -0.00005 226 -0.90905 -0.90827 -0.00078 228 -0.91806 -0.91798 -0.00008 230 -0.89928 -0.89881 -0.00046 232 -0.87719 -0.87696 -0.00024 234 -0.87169 -0.87175 0.00006 236 -0.85787 -0.85773 -0.00013 238 -0.83308 -0.83311 0.00003 240 -0.82915 -0.82881 -0.00034 242 -0.84334 -0.84265 -0.00069 244 -0.86070 -0.86120 0.00050 246 -0.89077 -0.89052 -0.00024 248 -0.91205 -0.91228 0.00023 250 -0.89246 -0.89290 0.00044 252 -0.84032 -0.83985 -0.00047 254 -0.79284 -0.79404 0.00120 256 -0.78867 -0.78871 0.00004 258 -0.82260 -0.82224 -0.00036 260 -0.87477 -0.87502 0.00024 262 -0.91445 -0.91429 -0.00016 264 -0.93952 -0.94040 0.00089 266 -0.93306 -0.93341 0.00035 268 -0.90133 -0.90058 -0.00075 270 -0.87269 -0.87299 0.00030 272 -0.85168 -0.85190 0.00022 274 -0.82123 -0.82066 -0.00057 276 -0.79388 -0.79498 0.00111 278 -0.79798 -0.79817 0.00019 280 -0.82428 -0.82401 -0.00027 282 -0.85683 -0.85701 0.00018 284 -0.88404 -0.88376 -0.00028 286 -0.88649 -0.88645 -0.00004 288 -0.86082 -0.86076 -0.00005 290 -0.82608 -0.82620 0.00011 292 -0.80919 -0.80884 -0.00036 294 -0.82189 -0.82131 -0.00058 296 -0.85481 -0.85512 0.00030 298 -0.89756 -0.89734 -0.00022 300 -0.92479 -0.92467 -0.00011 302 -0.93301 -0.93343 0.00042 304 -0.91602 -0.91592 -0.00011 306 -0.88516 -0.88532 0.00017 308 -0.85491 -0.85549 0.00058 310 -0.82561 -0.82514 -0.00047 312 -0.79704 -0.79659 -0.00044 314 -0.78487 -0.78533 0.00046 316 -0.79898 -0.79900 0.00002 318 -0.82730 -0.82743 0.00013 320 -0.85488 -0.85505 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 -0.88089 -0.88062 -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 -0.84146 -0.84150 0.00003 348 -0.82167 -0.82121 -0.00046 350 -0.80942 -0.80892 -0.00050 352 -0.81011 -0.80977 -0.00034 354 -0.82311 -0.82289 -0.00022 356 -0.84163 -0.84156 -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 -0.86900 -0.86910 0.00010 368 -0.86913 -0.86938 0.00025 370 -0.87537 -0.87539 0.00002 372 -0.87393 -0.87391 -0.00003 374 -0.87435 -0.87437 0.00002 376 -0.87288 -0.87304 0.00017 378 -0.86879 -0.86915 0.00036 380 -0.86237 -0.86288 0.00050 382 -0.85479 -0.85533 0.00054 384 -0.84769 -0.84815 0.00046 386 -0.84276 -0.84309 0.00033 388 -0.84127 -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 -0.86177 -0.86183 0.00007 398 -0.86663 -0.86670 0.00007 400 -0.86961 -0.86969 0.00007 402 -0.87103 -0.87110 0.00007 404 -0.87166 -0.87172 0.00006 406 -0.87234 -0.87237 0.00002 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.36083E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.000 and MAX DIFF: 0.36083E-03 0.11971E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.84022E+00 0.00000E+00 -0.84022E+00 0.00000E+00 0 0 1 0.36729E-17 -0.67476E-17 0.36729E-17 -0.67476E-17 0 0 2 0.70730E-02 -0.42642E-17 0.70730E-02 -0.42642E-17 0 0 3 -0.36894E-17 0.49742E-17 -0.36894E-17 0.49742E-17 0 0 4 -0.53929E-02 0.13706E-17 -0.53929E-02 0.13706E-17 0 0 5 0.63032E-17 0.33266E-17 0.63032E-17 0.33266E-17 0 0 6 0.42968E-03 -0.55778E-17 0.42968E-03 -0.55778E-17 0 0 7 0.21006E-17 0.78964E-17 0.21006E-17 0.78964E-17 0 0 8 0.28569E-03 -0.14359E-17 0.28569E-03 -0.14359E-17 0 0 9 0.17230E-17 -0.11052E-16 0.17230E-17 -0.11052E-16 0 0 10 0.10697E-03 -0.48407E-18 0.10697E-03 -0.48407E-18 0 0 11 -0.28699E-17 0.66764E-17 -0.28699E-17 0.66764E-17 0 0 12 0.12740E-03 -0.42690E-17 0.12740E-03 -0.42690E-17 0 0 13 -0.74278E-17 0.55709E-17 -0.74278E-17 0.55709E-17 0 0 14 -0.61060E-04 -0.21906E-17 -0.61060E-04 -0.21906E-17 0 0 15 0.70511E-18 -0.17437E-17 0.70511E-18 -0.17437E-17 0 0 16 -0.33418E-05 -0.43921E-18 -0.33418E-05 -0.43921E-18 0 0 17 0.12883E-17 0.54755E-17 0.12883E-17 0.54755E-17 0 0 18 -0.27573E-04 0.00000E+00 -0.27573E-04 0.00000E+00 0 0 19 -0.18672E-17 -0.25328E-17 -0.18672E-17 -0.25328E-17 0 0 20 -0.31286E-05 -0.60918E-18 -0.31286E-05 -0.60918E-18 0 0 21 -0.49256E-17 -0.54863E-17 -0.49256E-17 -0.54863E-17 0 0 22 0.31023E-04 -0.18275E-17 0.31023E-04 -0.18275E-17 0 0 23 0.74781E-19 -0.19907E-17 0.74781E-19 -0.19907E-17 0 0 24 -0.80219E-05 -0.12664E-16 -0.80219E-05 -0.12664E-16 0 0 25 -0.30174E-17 0.29938E-17 -0.30174E-17 0.29938E-17 0 0 26 -0.16566E-04 0.61054E-18 -0.16566E-04 0.61054E-18 0 0 27 -0.17230E-17 -0.61783E-17 -0.17230E-17 -0.61783E-17 0 0 28 0.12699E-04 -0.27875E-17 0.12699E-04 -0.27875E-17 0 0 29 0.37867E-17 -0.24534E-17 0.37867E-17 -0.24534E-17 0 0 30 0.89069E-05 -0.13954E-16 0.89069E-05 -0.13954E-16 0 0 31 0.10498E-17 0.82952E-17 0.10498E-17 0.82952E-17 0 0 32 -0.15491E-04 0.16501E-17 -0.15491E-04 0.16501E-17 0 0 33 0.79099E-17 -0.15650E-16 0.79099E-17 -0.15650E-16 0 0 34 -0.30841E-05 -0.23785E-17 -0.30841E-05 -0.23785E-17 0 0 35 -0.30940E-17 0.44416E-17 -0.30940E-17 0.44416E-17 0 0 36 0.16639E-04 0.00000E+00 0.16639E-04 0.00000E+00 0 0 37 -0.30940E-17 -0.44416E-17 -0.30940E-17 -0.44416E-17 0 0 38 -0.30841E-05 0.21321E-17 -0.30841E-05 0.21321E-17 0 0 39 0.79099E-17 0.15650E-16 0.79099E-17 0.15650E-16 0 0 40 -0.15491E-04 -0.16752E-17 -0.15491E-04 -0.16752E-17 0 0 41 0.10498E-17 -0.82952E-17 0.10498E-17 -0.82952E-17 0 0 42 0.89069E-05 0.13963E-16 0.89069E-05 0.13963E-16 0 0 43 0.37867E-17 0.24534E-17 0.37867E-17 0.24534E-17 0 0 44 0.12699E-04 0.23714E-17 0.12699E-04 0.23714E-17 0 0 45 -0.17230E-17 0.61783E-17 -0.17230E-17 0.61783E-17 0 0 46 -0.16566E-04 -0.63636E-18 -0.16566E-04 -0.63636E-18 0 0 47 -0.30174E-17 -0.29938E-17 -0.30174E-17 -0.29938E-17 0 0 48 -0.80219E-05 0.12712E-16 -0.80219E-05 0.12712E-16 0 0 49 0.74781E-19 0.19907E-17 0.74781E-19 0.19907E-17 0 0 50 0.31023E-04 0.17691E-17 0.31023E-04 0.17691E-17 0 0 51 -0.49256E-17 0.54863E-17 -0.49256E-17 0.54863E-17 0 0 52 -0.31286E-05 0.13883E-17 -0.31286E-05 0.13883E-17 0 0 53 -0.18672E-17 0.25328E-17 -0.18672E-17 0.25328E-17 0 0 54 -0.27573E-04 0.00000E+00 -0.27573E-04 0.00000E+00 0 0 55 0.12883E-17 -0.54755E-17 0.12883E-17 -0.54755E-17 0 0 56 -0.33418E-05 0.60918E-18 -0.33418E-05 0.60918E-18 0 0 57 0.70511E-18 0.17437E-17 0.70511E-18 0.17437E-17 0 0 58 -0.61060E-04 0.18275E-17 -0.61060E-04 0.18275E-17 0 0 59 -0.74278E-17 -0.55709E-17 -0.74278E-17 -0.55709E-17 0 0 60 0.12740E-03 0.42785E-17 0.12740E-03 0.42785E-17 0 0 61 -0.28699E-17 -0.66764E-17 -0.28699E-17 -0.66764E-17 0 0 62 0.10697E-03 -0.10076E-17 0.10697E-03 -0.10076E-17 0 0 63 0.17230E-17 0.11052E-16 0.17230E-17 0.11052E-16 0 0 64 0.28569E-03 0.35327E-17 0.28569E-03 0.35327E-17 0 0 65 0.21006E-17 -0.78964E-17 0.21006E-17 -0.78964E-17 0 0 66 0.42968E-03 0.55111E-17 0.42968E-03 0.55111E-17 0 0 67 0.63032E-17 -0.33266E-17 0.63032E-17 -0.33266E-17 0 0 68 -0.53929E-02 0.36509E-18 -0.53929E-02 0.36509E-18 0 0 69 -0.36894E-17 -0.49742E-17 -0.36894E-17 -0.49742E-17 0 0 70 0.70730E-02 0.21092E-17 0.70730E-02 0.21092E-17 0 0 71 0.36729E-17 0.67476E-17 0.36729E-17 0.67476E-17 v-mean, v0,u0 (1.892021121494919E-002,-7.691522971762484E-018) (6.769660654739891E-003,-7.691522971762484E-018) (284.627769392344,0.000000000000000E+000) (-1.215055056020930E-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 : -527.693932 1874.882649 SPHERE CHARGE L= 1 : 0.000818 0.000685 SPHERE CHARGE L= 2 : 0.000264 0.000100 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 : 0.000036 -0.003666 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= -527.690175 SPHERE= 2 Fe1 L= 0 : -527.693932 1874.882649 SPHERE CHARGE L= 1 : 0.000818 0.000685 SPHERE CHARGE L= 2 : 0.000264 0.000100 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 : 0.000036 -0.003666 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= -527.690175 SPHERE= 3 Fe1 L= 0 : -527.693932 1874.882649 SPHERE CHARGE L= 1 : 0.000818 0.000685 SPHERE CHARGE L= 2 : 0.000264 0.000100 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 : 0.000036 -0.003666 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= -527.690175 SPHERE= 4 Fe1 L= 0 : -527.693932 1874.882649 SPHERE CHARGE L= 1 : 0.000818 0.000685 SPHERE CHARGE L= 2 : 0.000264 0.000100 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 : 0.000036 -0.003666 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= -527.690175 SPHERE= 5 Si2 L= 0 : -125.109782 391.686016 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000416 -0.000956 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= -125.109076 SPHERE= 6 Si2 L= 0 : -125.109782 391.686016 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000416 -0.000956 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= -125.109076 SPHERE= 7 Si2 L= 0 : -125.109782 391.686016 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000416 -0.000956 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= -125.109076 SPHERE= 8 Si2 L= 0 : -125.109782 391.686016 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000416 -0.000956 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= -125.109076 PLANE WAVE CONTRIBUTION TOTAL= -0.963417 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -39.948786 SPHERE 2 Si2 = -35.672415 -------------------------------------------------------------------------------- TOTAL VALUE = -2687.781618 (H) :DEN : DENSITY INTEGRALS = -5375.563237 :DEN : DENSITY INTEGRALS = -5375.563237 (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 0.96539 -0.82482 v5,v5c,v5x 0.14057 0.96539 -0.82482 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 2.7 100. PERCENT TIME MULTIPOLMOMENTS: 0.1 3. PERCENT TIME COULOMB POT INT: 0.0 2. PERCENT TIME COULOMB POT RMT: 0.0 2. PERCENT TIME COULOMB POT SPH: 0.1 4. PERCENT TIME XCPOT SPHERES : 1.3 49. PERCENT TIME XCPOT INTERST : 0.9 33. PERCENT TIME TOTAL ENERGY : 0.1 4. PERCENT TIME REAN0, REAN3 : 0.11 0.00 TIME REANALYSE : 0.1 3. PERCENT