-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: RuSi B20 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.90005 8.90005 8.90005 1.571 1.571 1.571 :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 33 NOT EQUIV ATOM Ru 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: 0.128 0.128 0.128 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 EQUIV ATOM 2 POSITION: 0.372 0.872 0.628 0.00000 0.00000 -1.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 EQUIV ATOM 3 POSITION: 0.628 0.372 0.872 0.00000 0.00000 1.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 EQUIV ATOM 4 POSITION: 0.872 0.628 0.372 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 -1.00000 0.00000 0.00000 NOT EQUIV ATOM Si 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: 0.836 0.836 0.836 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 EQUIV ATOM 2 POSITION: 0.664 0.164 0.336 0.00000 0.00000 -1.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 EQUIV ATOM 3 POSITION: 0.336 0.664 0.164 0.00000 0.00000 1.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 EQUIV ATOM 4 POSITION: 0.164 0.336 0.664 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 Ru Z=44.00 LM= 17 POSITION= 0.128 0.128 0.128 L= 0 M= 0 SPHERE MM = 0.431697783 0.000000000 L= 1 M= 0 SPHERE MM = 0.106070028 0.000000000 L= 2 M= 0 SPHERE MM = 0.038948442 0.000000000 L= 3 M= 0 SPHERE MM = -0.017032885 0.000000000 L= 3 M= 3 SPHERE MM = 0.231512203 0.231768599 L= 4 M= 0 SPHERE MM = -0.596802038 0.000000000 L= 4 M= 3 SPHERE MM = -0.133829573 -0.405629394 L= 5 M= 0 SPHERE MM = 1.035473479 0.000000000 L= 5 M= 3 SPHERE MM = -0.245600461 -0.236749188 L= 6 M= 0 SPHERE MM = -0.432239670 0.000000000 L= 6 M= 3 SPHERE MM = 0.444748406 0.104416241 L= 6 M= 6 SPHERE MM = -0.099319393 -0.344333147 L= 3 M=-3 SPHERE MM = -0.231512203 0.231768599 L= 4 M=-3 SPHERE MM = 0.133829573 -0.405629394 L= 5 M=-3 SPHERE MM = 0.245600461 -0.236749188 L= 6 M=-3 SPHERE MM = -0.444748406 0.104416241 L= 6 M=-6 SPHERE MM = -0.099319393 0.344333147 ATOM= 2 Si Z=14.00 LM= 17 POSITION= 0.372 0.872 0.628 L= 0 M= 0 SPHERE MM = 0.541951286 0.000000000 L= 1 M= 0 SPHERE MM = 0.054256612 0.000000000 L= 2 M= 0 SPHERE MM = -0.173547546 0.000000000 L= 3 M= 0 SPHERE MM = -0.174632877 0.000000000 L= 3 M= 3 SPHERE MM = -0.151704377 -0.042994842 L= 4 M= 0 SPHERE MM = 0.055609110 0.000000000 L= 4 M= 3 SPHERE MM = 0.068933440 -0.025017709 L= 5 M= 0 SPHERE MM = -0.189481347 0.000000000 L= 5 M= 3 SPHERE MM = -0.109430387 0.020897928 L= 6 M= 0 SPHERE MM = -0.073442022 0.000000000 L= 6 M= 3 SPHERE MM = 0.126851490 0.002033543 L= 6 M= 6 SPHERE MM = -0.025012826 -0.007347692 L= 3 M=-3 SPHERE MM = 0.151704377 -0.042994842 L= 4 M=-3 SPHERE MM = -0.068933440 -0.025017709 L= 5 M=-3 SPHERE MM = 0.109430387 0.020897928 L= 6 M=-3 SPHERE MM = -0.126851490 0.002033543 L= 6 M=-6 SPHERE MM = -0.025012826 0.007347692 ATOM= 1 Ru Z=44.00 LM= 17 POSITION= 0.128 0.128 0.128 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.356785602 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.107656364 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.007063558 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.020539145 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.229117167 -0.222190351 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.439028622 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.138520903 0.294470895 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.972034749 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.224639110 0.225023899 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.416468530 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.428155635 -0.097936877 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.092568522 0.330733262 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.229117167 -0.222190351 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.138520903 0.294470895 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.224639110 0.225023899 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.428155635 -0.097936877 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.092568522 -0.330733262 ATOM= 2 Si Z=14.00 LM= 17 POSITION= 0.836 0.836 0.836 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.662037820 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.057147797 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.174239876 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.171704170 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.150318777 0.042395613 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.055338789 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.066429744 0.024824132 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.184709993 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.106484639 -0.020658731 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.072976239 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.126847037 -0.002232155 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.024998962 0.007506534 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.150318777 0.042395613 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.066429744 0.024824132 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.106484639 -0.020658731 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.126847037 -0.002232155 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.024998962 -0.007506534 ATOM= 1 Ru Z=44.00 LM= 17 POSITION= 0.128 0.128 0.128 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.788483385 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.001586337 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.031884884 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.003506260 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.002395037 0.009578248 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.157773416 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.004691330 -0.111158499 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.063438730 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.020961351 -0.011725289 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.015771139 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.016592771 0.006479364 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.006750871 -0.013599885 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.002395037 0.009578248 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.004691330 -0.111158499 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.020961351 -0.011725289 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.016592771 0.006479364 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.006750871 0.013599885 ATOM= 2 Si Z=14.00 LM= 17 POSITION= 0.836 0.836 0.836 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.203989106 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.002891185 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.000692330 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.002928706 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = -0.001385599 -0.000599228 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.000270321 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.002503696 -0.000193576 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.004771354 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.002945748 0.000239198 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000465783 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.000004453 -0.000198611 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.000013864 0.000158842 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = 0.001385599 -0.000599228 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.002503696 -0.000193576 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.002945748 0.000239198 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.000004453 -0.000198611 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.000013864 -0.000158842 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 =29.60112 amass, r0: 101.099998474121 1.056418463773119E-004 nuc: 150 ATOMNUMBER= 1 Ru VCOUL-ZERO = 0.69491E+00 :EFG001: EFG = 10.01886 *10**21 V / m**2 V20 TOT/SRF= 8.67659 0.04946 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 -5.00943 0.00000 0.00000 -5.00943 0.00000 0.00000 0.00000 -5.00943 0.00000 0.00000 -5.00943 0.00000 0.00000 0.00000 10.01886 0.00000 0.00000 10.01886 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 Si VCOUL-ZERO = 0.55569E+00 :EFG002: EFG = -3.41474 *10**21 V / m**2 V20 TOT/SRF= -2.95725 0.08300 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 1.70737 0.00000 0.00000 1.70737 0.00000 0.00000 0.00000 1.70737 0.00000 0.00000 1.70737 0.00000 0.00000 0.00000 -3.41474 0.00000 0.00000 -3.41474 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 -0.89662 -0.89402 -0.00260 4 -0.91267 -0.91073 -0.00194 6 -0.92615 -0.92544 -0.00071 8 -0.93417 -0.93440 0.00023 10 -0.93473 -0.93478 0.00004 12 -0.92730 -0.92595 -0.00136 14 -0.91304 -0.91008 -0.00296 16 -0.89493 -0.89158 -0.00335 18 -0.87740 -0.87535 -0.00205 20 -0.86451 -0.86456 0.00005 22 -0.85755 -0.85927 0.00171 24 -0.85462 -0.85715 0.00253 26 -0.85306 -0.85575 0.00270 28 -0.85202 -0.85440 0.00238 30 -0.85250 -0.85411 0.00161 32 -0.85591 -0.85636 0.00046 34 -0.86305 -0.86221 -0.00085 36 -0.87414 -0.87215 -0.00199 38 -0.84862 -0.84619 -0.00244 40 -0.87932 -0.87645 -0.00287 42 -0.91418 -0.91305 -0.00113 44 -0.94240 -0.94545 0.00305 46 -0.95589 -0.96262 0.00672 48 -0.95138 -0.95763 0.00625 50 -0.92966 -0.93123 0.00158 52 -0.89526 -0.89269 -0.00256 54 -0.85949 -0.85832 -0.00117 56 -0.84221 -0.84456 0.00235 58 -0.85400 -0.85534 0.00133 60 -0.87588 -0.87497 -0.00091 62 -0.88174 -0.88057 -0.00117 64 -0.86610 -0.86563 -0.00047 66 -0.84327 -0.84425 0.00097 68 -0.82888 -0.83026 0.00137 70 -0.82402 -0.82447 0.00046 72 -0.82569 -0.82499 -0.00070 74 -0.83759 -0.83570 -0.00189 76 -0.80464 -0.80672 0.00208 78 -0.84108 -0.84169 0.00061 80 -0.88041 -0.87806 -0.00235 82 -0.90642 -0.90377 -0.00264 84 -0.91125 -0.90914 -0.00211 86 -0.89690 -0.89508 -0.00182 88 -0.87022 -0.86870 -0.00152 90 -0.84091 -0.84049 -0.00042 92 -0.82753 -0.82952 0.00199 94 -0.85784 -0.85621 -0.00163 96 -0.91620 -0.91311 -0.00310 98 -0.94739 -0.94951 0.00211 100 -0.92508 -0.92341 -0.00167 102 -0.86709 -0.86439 -0.00270 104 -0.82768 -0.82913 0.00146 106 -0.81702 -0.81765 0.00063 108 -0.80022 -0.80045 0.00022 110 -0.78433 -0.78498 0.00065 112 -0.76933 -0.76832 -0.00101 114 -0.79225 -0.79483 0.00258 116 -0.81481 -0.81702 0.00221 118 -0.83387 -0.83301 -0.00086 120 -0.83238 -0.83201 -0.00037 122 -0.81744 -0.81610 -0.00134 124 -0.80510 -0.80463 -0.00047 126 -0.80541 -0.80565 0.00024 128 -0.81488 -0.81543 0.00054 130 -0.83690 -0.83761 0.00071 132 -0.89250 -0.88984 -0.00266 134 -0.95260 -0.95605 0.00345 136 -0.95698 -0.96154 0.00456 138 -0.89422 -0.89097 -0.00326 140 -0.83900 -0.84150 0.00250 142 -0.84997 -0.84923 -0.00075 144 -0.83515 -0.83426 -0.00090 146 -0.77995 -0.78133 0.00138 148 -0.76078 -0.76042 -0.00037 150 -0.79626 -0.79167 -0.00459 152 -0.80383 -0.80444 0.00061 154 -0.81249 -0.81103 -0.00146 156 -0.81236 -0.81308 0.00072 158 -0.78558 -0.79082 0.00523 160 -0.76286 -0.76437 0.00151 162 -0.76496 -0.76616 0.00120 164 -0.80072 -0.80065 -0.00007 166 -0.83665 -0.83711 0.00047 168 -0.84965 -0.85267 0.00301 170 -0.88058 -0.87911 -0.00147 172 -0.91573 -0.91266 -0.00308 174 -0.89227 -0.89023 -0.00204 176 -0.85155 -0.85448 0.00293 178 -0.89353 -0.89010 -0.00343 180 -0.91268 -0.91324 0.00056 182 -0.84159 -0.83839 -0.00320 184 -0.76596 -0.76825 0.00228 186 -0.80345 -0.80239 -0.00106 188 -0.81299 -0.81354 0.00054 190 -0.80373 -0.80524 0.00151 192 -0.81797 -0.81532 -0.00265 194 -0.81722 -0.81715 -0.00007 196 -0.79337 -0.79035 -0.00301 198 -0.77072 -0.76797 -0.00275 200 -0.78998 -0.79168 0.00170 202 -0.85971 -0.85690 -0.00281 204 -0.89196 -0.88955 -0.00241 206 -0.86156 -0.86181 0.00025 208 -0.84160 -0.84343 0.00183 210 -0.84856 -0.84777 -0.00078 212 -0.84568 -0.84840 0.00272 214 -0.89842 -0.89570 -0.00272 216 -0.95482 -0.96075 0.00593 218 -0.91851 -0.91767 -0.00083 220 -0.81324 -0.81385 0.00061 222 -0.78686 -0.78964 0.00278 224 -0.81995 -0.82008 0.00013 226 -0.79525 -0.79773 0.00249 228 -0.78996 -0.78993 -0.00003 230 -0.80983 -0.81027 0.00044 232 -0.81554 -0.81573 0.00019 234 -0.80046 -0.79765 -0.00281 236 -0.79401 -0.79751 0.00350 238 -0.85862 -0.85736 -0.00126 240 -0.93483 -0.93610 0.00127 242 -0.93716 -0.93779 0.00063 244 -0.87439 -0.87193 -0.00245 246 -0.82535 -0.82666 0.00131 248 -0.82151 -0.82234 0.00083 250 -0.85784 -0.85627 -0.00158 252 -0.92196 -0.92126 -0.00071 254 -0.93066 -0.93149 0.00083 256 -0.86143 -0.85829 -0.00314 258 -0.80667 -0.80984 0.00317 260 -0.81821 -0.81557 -0.00264 262 -0.79690 -0.79633 -0.00057 264 -0.77351 -0.77133 -0.00218 266 -0.77838 -0.77763 -0.00075 268 -0.79724 -0.80035 0.00310 270 -0.80621 -0.80760 0.00140 272 -0.80394 -0.80566 0.00172 274 -0.83434 -0.83517 0.00082 276 -0.90927 -0.90752 -0.00174 278 -0.95103 -0.95681 0.00578 280 -0.92319 -0.92503 0.00185 282 -0.85416 -0.85286 -0.00130 284 -0.80672 -0.80691 0.00019 286 -0.80525 -0.80501 -0.00024 288 -0.83954 -0.83774 -0.00180 290 -0.86751 -0.86598 -0.00153 292 -0.85055 -0.84947 -0.00108 294 -0.81935 -0.81890 -0.00045 296 -0.81816 -0.81535 -0.00281 298 -0.79876 -0.80006 0.00130 300 -0.78266 -0.78346 0.00080 302 -0.77950 -0.77836 -0.00114 304 -0.79159 -0.79155 -0.00004 306 -0.80674 -0.80621 -0.00053 308 -0.81235 -0.81057 -0.00177 310 -0.81775 -0.81726 -0.00049 312 -0.84663 -0.84475 -0.00188 314 -0.88383 -0.87974 -0.00409 316 -0.88717 -0.88309 -0.00409 318 -0.84778 -0.84455 -0.00322 320 -0.79653 -0.79698 0.00045 322 -0.77122 -0.77251 0.00129 324 -0.77590 -0.77723 0.00134 326 -0.79333 -0.79644 0.00311 328 -0.80437 -0.80824 0.00387 330 -0.80599 -0.80805 0.00207 332 -0.80818 -0.80794 -0.00024 334 -0.80729 -0.80943 0.00214 336 -0.80463 -0.80749 0.00286 338 -0.80478 -0.80653 0.00175 340 -0.81049 -0.81041 -0.00008 342 -0.81792 -0.81619 -0.00173 344 -0.82047 -0.81793 -0.00254 346 -0.81609 -0.81500 -0.00110 348 -0.81055 -0.81270 0.00214 350 -0.80985 -0.81319 0.00334 352 -0.80785 -0.80996 0.00211 354 -0.79460 -0.79632 0.00172 356 -0.77398 -0.77625 0.00227 358 -0.76034 -0.76138 0.00103 360 -0.76105 -0.75956 -0.00149 362 -0.77198 -0.76949 -0.00250 364 -0.78589 -0.78388 -0.00201 366 -0.79762 -0.79631 -0.00132 368 -0.80517 -0.80481 -0.00036 370 -0.80781 -0.80910 0.00129 372 -0.81605 -0.81544 -0.00062 374 -0.81799 -0.81793 -0.00006 376 -0.81927 -0.81929 0.00002 378 -0.81942 -0.81929 -0.00013 380 -0.81749 -0.81740 -0.00010 382 -0.81283 -0.81331 0.00048 384 -0.80572 -0.80742 0.00170 386 -0.79742 -0.80050 0.00308 388 -0.78935 -0.79323 0.00388 390 -0.78252 -0.78616 0.00363 392 -0.77782 -0.78017 0.00235 394 -0.77628 -0.77662 0.00034 396 -0.77854 -0.77666 -0.00188 398 -0.78417 -0.78051 -0.00366 400 -0.79173 -0.78720 -0.00453 402 -0.79954 -0.79512 -0.00442 404 -0.80629 -0.80273 -0.00356 406 -0.81135 -0.80905 -0.00230 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.21845E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.370 and MAX DIFF: 0.21845E-02 0.71255E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.88377 -0.88262 -0.00115 4 -0.86702 -0.86541 -0.00160 6 -0.85339 -0.85161 -0.00178 8 -0.84457 -0.84287 -0.00170 10 -0.84142 -0.84000 -0.00142 12 -0.84373 -0.84271 -0.00102 14 -0.85048 -0.84982 -0.00066 16 -0.86034 -0.85985 -0.00049 18 -0.87221 -0.87161 -0.00059 20 -0.88542 -0.88452 -0.00090 22 -0.89955 -0.89839 -0.00115 24 -0.91379 -0.91278 -0.00101 26 -0.92648 -0.92619 -0.00029 28 -0.93537 -0.93612 0.00075 30 -0.93849 -0.94001 0.00152 32 -0.93486 -0.93644 0.00158 34 -0.92485 -0.92581 0.00096 36 -0.91004 -0.91007 0.00003 38 -0.86706 -0.86681 -0.00026 40 -0.83549 -0.83541 -0.00007 42 -0.80582 -0.80588 0.00007 44 -0.78382 -0.78406 0.00024 46 -0.77679 -0.77673 -0.00006 48 -0.78547 -0.78547 0.00000 50 -0.80486 -0.80572 0.00086 52 -0.82930 -0.83080 0.00150 54 -0.85258 -0.85418 0.00159 56 -0.86924 -0.87069 0.00145 58 -0.88033 -0.88123 0.00089 60 -0.89416 -0.89360 -0.00056 62 -0.91526 -0.91357 -0.00170 64 -0.93783 -0.93724 -0.00059 66 -0.95263 -0.95437 0.00175 68 -0.95352 -0.95622 0.00270 70 -0.93936 -0.94084 0.00147 72 -0.91382 -0.91373 -0.00008 74 -0.88297 -0.88257 -0.00040 76 -0.83325 -0.83428 0.00103 78 -0.80098 -0.80137 0.00039 80 -0.76270 -0.76375 0.00105 82 -0.73991 -0.74095 0.00104 84 -0.74760 -0.74705 -0.00055 86 -0.77729 -0.77746 0.00017 88 -0.81963 -0.81998 0.00034 90 -0.86732 -0.86639 -0.00093 92 -0.90144 -0.90042 -0.00102 94 -0.90370 -0.90296 -0.00074 96 -0.88446 -0.88498 0.00052 98 -0.87813 -0.87882 0.00069 100 -0.89439 -0.89348 -0.00091 102 -0.91342 -0.91225 -0.00117 104 -0.92101 -0.92013 -0.00088 106 -0.91259 -0.91117 -0.00142 108 -0.89099 -0.88925 -0.00174 110 -0.86670 -0.86651 -0.00019 112 -0.84161 -0.84145 -0.00016 114 -0.82860 -0.82717 -0.00143 116 -0.79195 -0.79082 -0.00113 118 -0.75401 -0.75383 -0.00018 120 -0.74440 -0.74344 -0.00096 122 -0.76842 -0.76788 -0.00054 124 -0.80842 -0.80949 0.00107 126 -0.86311 -0.86182 -0.00130 128 -0.92408 -0.92335 -0.00073 130 -0.94978 -0.95118 0.00140 132 -0.92008 -0.91832 -0.00177 134 -0.87717 -0.87787 0.00070 136 -0.87409 -0.87521 0.00112 138 -0.88261 -0.88350 0.00089 140 -0.87489 -0.87602 0.00114 142 -0.85967 -0.85972 0.00005 144 -0.84330 -0.84266 -0.00063 146 -0.83410 -0.83482 0.00072 148 -0.83944 -0.84004 0.00061 150 -0.83917 -0.83850 -0.00068 152 -0.82736 -0.82793 0.00057 154 -0.80253 -0.80367 0.00114 156 -0.78126 -0.78143 0.00017 158 -0.78574 -0.78533 -0.00042 160 -0.81345 -0.81357 0.00012 162 -0.84241 -0.84327 0.00086 164 -0.89050 -0.88947 -0.00104 166 -0.94108 -0.94327 0.00219 168 -0.93843 -0.93885 0.00042 170 -0.89278 -0.89234 -0.00044 172 -0.88941 -0.88931 -0.00010 174 -0.91551 -0.91369 -0.00182 176 -0.89609 -0.89515 -0.00094 178 -0.84227 -0.84332 0.00104 180 -0.80004 -0.80083 0.00079 182 -0.78656 -0.78722 0.00066 184 -0.80702 -0.80727 0.00025 186 -0.82191 -0.82294 0.00103 188 -0.84826 -0.84909 0.00083 190 -0.85969 -0.85985 0.00016 192 -0.84837 -0.84788 -0.00049 194 -0.82379 -0.82483 0.00104 196 -0.82706 -0.82728 0.00022 198 -0.84083 -0.84026 -0.00057 200 -0.84481 -0.84591 0.00110 202 -0.87313 -0.87261 -0.00052 204 -0.89663 -0.89566 -0.00097 206 -0.87848 -0.87806 -0.00042 208 -0.88160 -0.88236 0.00076 210 -0.93653 -0.93620 -0.00033 212 -0.94762 -0.94948 0.00187 214 -0.88483 -0.88340 -0.00143 216 -0.79983 -0.79937 -0.00047 218 -0.75194 -0.75144 -0.00050 220 -0.75991 -0.75878 -0.00114 222 -0.80212 -0.80227 0.00015 224 -0.85627 -0.85612 -0.00015 226 -0.90615 -0.90459 -0.00156 228 -0.92177 -0.92114 -0.00062 230 -0.88916 -0.88774 -0.00142 232 -0.84718 -0.84806 0.00088 234 -0.83780 -0.83722 -0.00058 236 -0.82605 -0.82496 -0.00109 238 -0.80819 -0.80907 0.00087 240 -0.81653 -0.81556 -0.00097 242 -0.82658 -0.82612 -0.00046 244 -0.84198 -0.84351 0.00153 246 -0.90030 -0.89894 -0.00136 248 -0.94435 -0.94591 0.00156 250 -0.91564 -0.91612 0.00047 252 -0.83366 -0.83243 -0.00123 254 -0.75830 -0.75964 0.00134 256 -0.73724 -0.73715 -0.00009 258 -0.77039 -0.77015 -0.00023 260 -0.84793 -0.84745 -0.00048 262 -0.91558 -0.91463 -0.00095 264 -0.95716 -0.95984 0.00268 266 -0.94668 -0.94790 0.00122 268 -0.89262 -0.89118 -0.00144 270 -0.84102 -0.84230 0.00128 272 -0.81191 -0.81163 -0.00028 274 -0.77971 -0.77899 -0.00072 276 -0.75622 -0.75781 0.00159 278 -0.76462 -0.76470 0.00008 280 -0.79138 -0.79196 0.00058 282 -0.83713 -0.83688 -0.00024 284 -0.88573 -0.88383 -0.00189 286 -0.89366 -0.89273 -0.00093 288 -0.85346 -0.85375 0.00029 290 -0.79871 -0.79959 0.00087 292 -0.76530 -0.76524 -0.00007 294 -0.77091 -0.77096 0.00005 296 -0.81543 -0.81588 0.00044 298 -0.88661 -0.88551 -0.00109 300 -0.93306 -0.93293 -0.00013 302 -0.94656 -0.94786 0.00130 304 -0.91834 -0.91756 -0.00078 306 -0.86526 -0.86479 -0.00047 308 -0.81508 -0.81636 0.00128 310 -0.77569 -0.77582 0.00013 312 -0.74488 -0.74487 -0.00001 314 -0.73661 -0.73636 -0.00026 316 -0.75510 -0.75442 -0.00067 318 -0.78844 -0.78911 0.00067 320 -0.82535 -0.82609 0.00074 322 -0.84875 -0.84919 0.00045 324 -0.84831 -0.84928 0.00097 326 -0.83200 -0.83245 0.00046 328 -0.81395 -0.81267 -0.00127 330 -0.80506 -0.80441 -0.00065 332 -0.81792 -0.81942 0.00150 334 -0.85489 -0.85540 0.00051 336 -0.87857 -0.87754 -0.00103 338 -0.89361 -0.89208 -0.00153 340 -0.88882 -0.88742 -0.00141 342 -0.86425 -0.86329 -0.00096 344 -0.82941 -0.82939 -0.00002 346 -0.79533 -0.79569 0.00036 348 -0.76909 -0.76894 -0.00015 350 -0.75613 -0.75526 -0.00087 352 -0.75966 -0.75847 -0.00119 354 -0.77653 -0.77599 -0.00054 356 -0.79957 -0.79996 0.00040 358 -0.82119 -0.82181 0.00062 360 -0.83567 -0.83584 0.00017 362 -0.84127 -0.84064 -0.00062 364 -0.83975 -0.83842 -0.00133 366 -0.83511 -0.83414 -0.00098 368 -0.83420 -0.83472 0.00052 370 -0.84477 -0.84583 0.00106 372 -0.84135 -0.84248 0.00113 374 -0.84291 -0.84393 0.00102 376 -0.84122 -0.84216 0.00094 378 -0.83505 -0.83602 0.00097 380 -0.82507 -0.82611 0.00105 382 -0.81350 -0.81452 0.00102 384 -0.80317 -0.80398 0.00081 386 -0.79649 -0.79694 0.00045 388 -0.79488 -0.79496 0.00009 390 -0.79832 -0.79818 -0.00014 392 -0.80551 -0.80529 -0.00021 394 -0.81440 -0.81417 -0.00023 396 -0.82292 -0.82265 -0.00027 398 -0.82953 -0.82922 -0.00031 400 -0.83360 -0.83334 -0.00026 402 -0.83550 -0.83551 0.00001 404 -0.83640 -0.83687 0.00047 406 -0.83772 -0.83864 0.00092 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.96858E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.100 and MAX DIFF: 0.96858E-03 0.29667E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.86920E+00 0.00000E+00 -0.86920E+00 0.00000E+00 0 0 1 0.87175E-17 -0.23035E-17 0.87175E-17 -0.23035E-17 0 0 2 0.93315E-02 0.58824E-17 0.93315E-02 0.58824E-17 0 0 3 -0.10347E-16 0.77317E-17 -0.10347E-16 0.77317E-17 0 0 4 -0.28502E-02 -0.25129E-17 -0.28502E-02 -0.25129E-17 0 0 5 -0.15627E-17 0.25469E-17 -0.15627E-17 0.25469E-17 0 0 6 0.18976E-04 -0.26634E-16 0.18976E-04 -0.26634E-16 0 0 7 -0.17604E-17 -0.10958E-16 -0.17604E-17 -0.10958E-16 0 0 8 0.70179E-04 -0.11390E-16 0.70179E-04 -0.11390E-16 0 0 9 -0.71369E-18 0.51690E-17 -0.71369E-18 0.51690E-17 0 0 10 0.45584E-05 0.93850E-17 0.45584E-05 0.93850E-17 0 0 11 0.65095E-17 0.55573E-17 0.65095E-17 0.55573E-17 0 0 12 -0.70369E-05 0.16881E-16 -0.70369E-05 0.16881E-16 0 0 13 -0.25509E-17 -0.15854E-17 -0.25509E-17 -0.15854E-17 0 0 14 -0.31458E-05 -0.90250E-17 -0.31458E-05 -0.90250E-17 0 0 15 0.24889E-17 0.25627E-17 0.24889E-17 0.25627E-17 0 0 16 0.36500E-06 0.50876E-17 0.36500E-06 0.50876E-17 0 0 17 0.69932E-17 -0.13545E-17 0.69932E-17 -0.13545E-17 0 0 18 0.35043E-06 0.00000E+00 0.35043E-06 0.00000E+00 0 0 19 -0.21310E-17 -0.19664E-17 -0.21310E-17 -0.19664E-17 0 0 20 0.17183E-06 -0.28936E-17 0.17183E-06 -0.28936E-17 0 0 21 -0.31418E-17 -0.47474E-17 -0.31418E-17 -0.47474E-17 0 0 22 0.25716E-07 -0.13326E-16 0.25716E-07 -0.13326E-16 0 0 23 -0.10170E-17 -0.71140E-17 -0.10170E-17 -0.71140E-17 0 0 24 -0.25243E-07 -0.16881E-16 -0.25243E-07 -0.16881E-16 0 0 25 0.39329E-18 -0.42519E-18 0.39329E-18 -0.42519E-18 0 0 26 -0.10206E-07 0.14352E-16 -0.10206E-07 0.14352E-16 0 0 27 -0.41597E-17 0.51690E-17 -0.41597E-17 0.51690E-17 0 0 28 -0.67210E-09 0.56263E-17 -0.67210E-09 0.56263E-17 0 0 29 -0.60430E-17 0.73644E-17 -0.60430E-17 0.73644E-17 0 0 30 0.70366E-09 0.71349E-17 0.70366E-09 0.71349E-17 0 0 31 -0.84745E-18 0.15097E-17 -0.84745E-18 0.15097E-17 0 0 32 0.52405E-09 0.95690E-17 0.52405E-09 0.95690E-17 0 0 33 0.12527E-17 0.42163E-18 0.12527E-17 0.42163E-18 0 0 34 0.78445E-10 0.30961E-17 0.78445E-10 0.30961E-17 0 0 35 0.79192E-17 0.25940E-17 0.79192E-17 0.25940E-17 0 0 36 -0.87405E-10 0.00000E+00 -0.87405E-10 0.00000E+00 0 0 37 0.79192E-17 -0.25940E-17 0.79192E-17 -0.25940E-17 0 0 38 0.78445E-10 -0.32934E-17 0.78445E-10 -0.32934E-17 0 0 39 0.12527E-17 -0.42163E-18 0.12527E-17 -0.42163E-18 0 0 40 0.52405E-09 -0.98230E-17 0.52405E-09 -0.98230E-17 0 0 41 -0.84745E-18 -0.15097E-17 -0.84745E-18 -0.15097E-17 0 0 42 0.70366E-09 -0.71352E-17 0.70366E-09 -0.71352E-17 0 0 43 -0.60430E-17 -0.73644E-17 -0.60430E-17 -0.73644E-17 0 0 44 -0.67210E-09 -0.53571E-17 -0.67210E-09 -0.53571E-17 0 0 45 -0.41597E-17 -0.51690E-17 -0.41597E-17 -0.51690E-17 0 0 46 -0.10206E-07 -0.14792E-16 -0.10206E-07 -0.14792E-16 0 0 47 0.39329E-18 0.42519E-18 0.39329E-18 0.42519E-18 0 0 48 -0.25243E-07 0.16883E-16 -0.25243E-07 0.16883E-16 0 0 49 -0.10170E-17 0.71140E-17 -0.10170E-17 0.71140E-17 0 0 50 0.25716E-07 0.13210E-16 0.25716E-07 0.13210E-16 0 0 51 -0.31418E-17 0.47474E-17 -0.31418E-17 0.47474E-17 0 0 52 0.17183E-06 0.32601E-17 0.17183E-06 0.32601E-17 0 0 53 -0.21310E-17 0.19664E-17 -0.21310E-17 0.19664E-17 0 0 54 0.35043E-06 0.00000E+00 0.35043E-06 0.00000E+00 0 0 55 0.69932E-17 0.13545E-17 0.69932E-17 0.13545E-17 0 0 56 0.36500E-06 -0.41119E-17 0.36500E-06 -0.41119E-17 0 0 57 0.24889E-17 -0.25627E-17 0.24889E-17 -0.25627E-17 0 0 58 -0.31458E-05 0.92138E-17 -0.31458E-05 0.92138E-17 0 0 59 -0.25509E-17 0.15854E-17 -0.25509E-17 0.15854E-17 0 0 60 -0.70369E-05 -0.16878E-16 -0.70369E-05 -0.16878E-16 0 0 61 0.65095E-17 -0.55573E-17 0.65095E-17 -0.55573E-17 0 0 62 0.45584E-05 -0.10696E-16 0.45584E-05 -0.10696E-16 0 0 63 -0.71369E-18 -0.51690E-17 -0.71369E-18 -0.51690E-17 0 0 64 0.70179E-04 0.13544E-16 0.70179E-04 0.13544E-16 0 0 65 -0.17604E-17 0.10958E-16 -0.17604E-17 0.10958E-16 0 0 66 0.18976E-04 0.26629E-16 0.18976E-04 0.26629E-16 0 0 67 -0.15627E-17 -0.25469E-17 -0.15627E-17 -0.25469E-17 0 0 68 -0.28502E-02 0.37536E-17 -0.28502E-02 0.37536E-17 0 0 69 -0.10347E-16 -0.77317E-17 -0.10347E-16 -0.77317E-17 0 0 70 0.93315E-02 -0.87593E-17 0.93315E-02 -0.87593E-17 0 0 71 0.87175E-17 0.23035E-17 0.87175E-17 0.23035E-17 v-mean, v0,u0 (3.463490219959107E-002,-1.460976079937752E-017) (9.097450500461630E-003,-1.460976079937752E-017) (326.765035474885,0.000000000000000E+000) (-2.553745169912944E-002,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Ru L= 0 : -1811.286490 7054.499155 SPHERE CHARGE L= 1 : 0.001295 0.000572 SPHERE CHARGE L= 2 : -0.000315 -0.000857 SPHERE CHARGE L= 3 : 0.000000 -0.000010 SPHERE CHARGE L= 3 : 0.001012 0.000909 SPHERE CHARGE L= 3 : 0.001097 0.001212 SPHERE CHARGE L= 4 : 0.000237 -0.001339 SPHERE CHARGE L= 4 : 0.000088 0.000090 SPHERE CHARGE L= 4 : 0.000096 -0.001661 SPHERE CHARGE L= 5 : 0.000518 0.000555 SPHERE CHARGE L= 5 : 0.000029 -0.000003 SPHERE CHARGE L= 5 : 0.000056 0.000060 SPHERE CHARGE L= 6 : 0.000026 0.000035 SPHERE CHARGE L= 6 : 0.000049 0.000062 SPHERE CHARGE L= 6 : 0.000004 0.000007 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000036 0.000051 SPHERE CHARGE TOTAL= -1811.282263 SPHERE= 2 Ru L= 0 : -1811.286490 7054.499155 SPHERE CHARGE L= 1 : 0.001295 0.000572 SPHERE CHARGE L= 2 : -0.000315 -0.000857 SPHERE CHARGE L= 3 : 0.000000 -0.000010 SPHERE CHARGE L= 3 : 0.001012 0.000909 SPHERE CHARGE L= 3 : 0.001097 0.001212 SPHERE CHARGE L= 4 : 0.000237 -0.001339 SPHERE CHARGE L= 4 : 0.000088 0.000090 SPHERE CHARGE L= 4 : 0.000096 -0.001661 SPHERE CHARGE L= 5 : 0.000518 0.000555 SPHERE CHARGE L= 5 : 0.000029 -0.000003 SPHERE CHARGE L= 5 : 0.000056 0.000060 SPHERE CHARGE L= 6 : 0.000026 0.000035 SPHERE CHARGE L= 6 : 0.000049 0.000062 SPHERE CHARGE L= 6 : 0.000004 0.000007 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000036 0.000051 SPHERE CHARGE TOTAL= -1811.282263 SPHERE= 3 Ru L= 0 : -1811.286490 7054.499155 SPHERE CHARGE L= 1 : 0.001295 0.000572 SPHERE CHARGE L= 2 : -0.000315 -0.000857 SPHERE CHARGE L= 3 : 0.000000 -0.000010 SPHERE CHARGE L= 3 : 0.001012 0.000909 SPHERE CHARGE L= 3 : 0.001097 0.001212 SPHERE CHARGE L= 4 : 0.000237 -0.001339 SPHERE CHARGE L= 4 : 0.000088 0.000090 SPHERE CHARGE L= 4 : 0.000096 -0.001661 SPHERE CHARGE L= 5 : 0.000518 0.000555 SPHERE CHARGE L= 5 : 0.000029 -0.000003 SPHERE CHARGE L= 5 : 0.000056 0.000060 SPHERE CHARGE L= 6 : 0.000026 0.000035 SPHERE CHARGE L= 6 : 0.000049 0.000062 SPHERE CHARGE L= 6 : 0.000004 0.000007 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000036 0.000051 SPHERE CHARGE TOTAL= -1811.282263 SPHERE= 4 Ru L= 0 : -1811.286490 7054.499155 SPHERE CHARGE L= 1 : 0.001295 0.000572 SPHERE CHARGE L= 2 : -0.000315 -0.000857 SPHERE CHARGE L= 3 : 0.000000 -0.000010 SPHERE CHARGE L= 3 : 0.001012 0.000909 SPHERE CHARGE L= 3 : 0.001097 0.001212 SPHERE CHARGE L= 4 : 0.000237 -0.001339 SPHERE CHARGE L= 4 : 0.000088 0.000090 SPHERE CHARGE L= 4 : 0.000096 -0.001661 SPHERE CHARGE L= 5 : 0.000518 0.000555 SPHERE CHARGE L= 5 : 0.000029 -0.000003 SPHERE CHARGE L= 5 : 0.000056 0.000060 SPHERE CHARGE L= 6 : 0.000026 0.000035 SPHERE CHARGE L= 6 : 0.000049 0.000062 SPHERE CHARGE L= 6 : 0.000004 0.000007 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000036 0.000051 SPHERE CHARGE TOTAL= -1811.282263 SPHERE= 5 Si L= 0 : -126.062425 391.139707 SPHERE CHARGE L= 1 : -0.000047 -0.001245 SPHERE CHARGE L= 2 : 0.000907 -0.002077 SPHERE CHARGE L= 3 : 0.000379 -0.000441 SPHERE CHARGE L= 3 : 0.000286 -0.001322 SPHERE CHARGE L= 3 : 0.000031 -0.000093 SPHERE CHARGE L= 4 : 0.000010 -0.000019 SPHERE CHARGE L= 4 : 0.000067 0.000054 SPHERE CHARGE L= 4 : 0.000006 -0.000004 SPHERE CHARGE L= 5 : 0.000088 0.000095 SPHERE CHARGE L= 5 : 0.000055 0.000058 SPHERE CHARGE L= 5 : 0.000001 -0.000001 SPHERE CHARGE L= 6 : 0.000004 0.000003 SPHERE CHARGE L= 6 : 0.000022 0.000021 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= -126.060615 SPHERE= 6 Si L= 0 : -126.062425 391.139707 SPHERE CHARGE L= 1 : -0.000047 -0.001245 SPHERE CHARGE L= 2 : 0.000907 -0.002077 SPHERE CHARGE L= 3 : 0.000379 -0.000441 SPHERE CHARGE L= 3 : 0.000286 -0.001322 SPHERE CHARGE L= 3 : 0.000031 -0.000093 SPHERE CHARGE L= 4 : 0.000010 -0.000019 SPHERE CHARGE L= 4 : 0.000067 0.000054 SPHERE CHARGE L= 4 : 0.000006 -0.000004 SPHERE CHARGE L= 5 : 0.000088 0.000095 SPHERE CHARGE L= 5 : 0.000055 0.000058 SPHERE CHARGE L= 5 : 0.000001 -0.000001 SPHERE CHARGE L= 6 : 0.000004 0.000003 SPHERE CHARGE L= 6 : 0.000022 0.000021 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= -126.060615 SPHERE= 7 Si L= 0 : -126.062425 391.139707 SPHERE CHARGE L= 1 : -0.000047 -0.001245 SPHERE CHARGE L= 2 : 0.000907 -0.002077 SPHERE CHARGE L= 3 : 0.000379 -0.000441 SPHERE CHARGE L= 3 : 0.000286 -0.001322 SPHERE CHARGE L= 3 : 0.000031 -0.000093 SPHERE CHARGE L= 4 : 0.000010 -0.000019 SPHERE CHARGE L= 4 : 0.000067 0.000054 SPHERE CHARGE L= 4 : 0.000006 -0.000004 SPHERE CHARGE L= 5 : 0.000088 0.000095 SPHERE CHARGE L= 5 : 0.000055 0.000058 SPHERE CHARGE L= 5 : 0.000001 -0.000001 SPHERE CHARGE L= 6 : 0.000004 0.000003 SPHERE CHARGE L= 6 : 0.000022 0.000021 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= -126.060615 SPHERE= 8 Si L= 0 : -126.062425 391.139707 SPHERE CHARGE L= 1 : -0.000047 -0.001245 SPHERE CHARGE L= 2 : 0.000907 -0.002077 SPHERE CHARGE L= 3 : 0.000379 -0.000441 SPHERE CHARGE L= 3 : 0.000286 -0.001322 SPHERE CHARGE L= 3 : 0.000031 -0.000093 SPHERE CHARGE L= 4 : 0.000010 -0.000019 SPHERE CHARGE L= 4 : 0.000067 0.000054 SPHERE CHARGE L= 4 : 0.000006 -0.000004 SPHERE CHARGE L= 5 : 0.000088 0.000095 SPHERE CHARGE L= 5 : 0.000055 0.000058 SPHERE CHARGE L= 5 : 0.000001 -0.000001 SPHERE CHARGE L= 6 : 0.000004 0.000003 SPHERE CHARGE L= 6 : 0.000022 0.000021 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= -126.060615 PLANE WAVE CONTRIBUTION TOTAL= -1.486364 2. CONSTANT TERMS (H) SPHERE 1 Ru = -87.398200 SPHERE 2 Si = -33.395216 -------------------------------------------------------------------------------- TOTAL VALUE = -7871.651292 (H) :DEN : DENSITY INTEGRALS = -15743.302584 :DEN : DENSITY INTEGRALS = -15743.302584 (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 -0.86920 0.00000 -0.86920 v5,v5c,v5x -0.86920 0.00000 -0.86920 :VZERY:v0,v0c,v0x -0.86920 0.00000 -0.86920 v5,v5c,v5x -0.86920 0.00000 -0.86920 :VZERX:v0,v0c,v0x 0.17930 1.00911 -0.82981 v5,v5c,v5x 0.17930 1.00911 -0.82981 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 3.9 100. PERCENT TIME MULTIPOLMOMENTS: 0.1 2. PERCENT TIME COULOMB POT INT: 0.1 2. PERCENT TIME COULOMB POT RMT: 0.0 1. PERCENT TIME COULOMB POT SPH: 0.1 2. PERCENT TIME XCPOT SPHERES : 1.9 48. PERCENT TIME XCPOT INTERST : 1.5 38. PERCENT TIME TOTAL ENERGY : 0.1 4. PERCENT TIME REAN0, REAN3 : 0.13 0.01 TIME REANALYSE : 0.2 4. PERCENT