-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: CmC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.41084 9.41084 9.41084 1.571 1.571 1.571 :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 67 NOT EQUIV ATOM Cm LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.000 0.000 0.000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 NOT EQUIV ATOM C LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.500 0.500 0.500 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 NON-SPINPOLARIZED CALCULATION allocation of V,clm,clmsp,exc,vxc: 0 MB iff1-3,faciff 90 90 90 2.00000000000000 allocation of cfft,cfft1,ust,fft: 69 MB 1 ------------------------------ M U L T I P O L M O M E N T S ------------------------------ ATOM= 1 Cm Z=96.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 0.830976581 0.000000000 L= 4 M= 0 SPHERE MM = -1.081398204 0.000000000 L= 4 M= 4 SPHERE MM = -0.646259036 0.000000000 L= 6 M= 0 SPHERE MM = -0.296187804 0.000000000 L= 6 M= 4 SPHERE MM = 0.554116643 0.000000000 ATOM= 2 C Z= 6.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 SPHERE MM = -0.056213094 0.000000000 L= 4 M= 0 SPHERE MM = -0.363420513 0.000000000 L= 4 M= 4 SPHERE MM = -0.217185297 0.000000000 L= 6 M= 0 SPHERE MM = -0.101644407 0.000000000 L= 6 M= 4 SPHERE MM = 0.190159273 0.000000000 ATOM= 1 Cm Z=96.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 2.700442932 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.079499884 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.645124661 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.294294436 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.550574424 0.000000000 ATOM= 2 C Z= 6.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.021066165 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.359064720 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.214582228 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.102654365 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.192048747 0.000000000 ATOM= 1 Cm Z=96.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 3.531419513 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.001898320 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.001134375 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.001893368 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.003542219 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.001134375 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.003542219 0.000000000 ATOM= 2 C Z= 6.00 LM= 5 POSITION= 0.500 0.500 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.964853071 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.004355793 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.002603069 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.001009958 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.001889474 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.002603069 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.001889474 0.000000000 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 =29.75805 amass, r0: 247.000000000000 1.422824225900131E-004 nuc: 29 ATOMNUMBER= 1 Cm VCOUL-ZERO = 0.54415E+00 amass, r0: 12.0000000000000 5.191736975676381E-005 nuc: 1 ATOMNUMBER= 2 C VCOUL-ZERO = 0.84590E+00 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 2 -0.867357049823826 -0.867559957815311 4 -0.867417906254336 -0.867627262480234 6 -0.867443559124629 -0.867655621875581 8 -0.867393492623560 -0.867600266684076 10 -0.867346768172057 -0.867548582906056 12 -0.867377121644936 -0.867582160696313 14 -0.867436657497670 -0.867647992763012 16 -0.867431375690672 -0.867642153876264 18 -0.867369618609283 -0.867573861544769 20 -0.867348884968787 -0.867550924874426 22 -0.867401889739269 -0.867609552643993 24 -0.867444980149333 -0.867657192625723 26 -0.867410106432390 -0.867618638369304 28 -0.867352345326718 -0.867554753222378 30 -0.867362863276217 -0.867566388926562 32 -0.867425064702219 -0.867635176876814 34 -0.867440758011338 -0.867652525562918 36 -0.867385156669414 -0.867591047629713 38 -0.785540081740581 -0.785302623067969 40 -0.785767287281867 -0.785655703220625 42 -0.786112325141740 -0.786157556710903 44 -0.786012323043744 -0.786015936812201 46 -0.785636187210811 -0.785454410568172 48 -0.785575770617561 -0.785359426588522 50 -0.785918921184370 -0.785880930521565 52 -0.786139581474036 -0.786195654637040 54 -0.785868410042986 -0.785806762397795 56 -0.785556094873919 -0.785328175216177 58 -0.785675476108263 -0.785515410659317 60 -0.786052290807351 -0.786072891093891 62 -0.786085996739552 -0.786120554792737 64 -0.785719558903056 -0.785583157864719 66 -0.785544107720313 -0.785309057380888 68 -0.785817371938576 -0.785730959729228 70 -0.786130391286340 -0.786182832370574 72 -0.785967391278855 -0.785951330418654 74 -0.785602680212710 -0.785401912452842 76 -0.732039911262705 -0.731556495835934 78 -0.726269889206182 -0.726325452605256 80 -0.723973493911039 -0.724121307866946 82 -0.728532411240465 -0.728423615888759 84 -0.733055949800583 -0.732440574853734 86 -0.730089455535068 -0.729830846796609 88 -0.724582878372472 -0.724714256627708 90 -0.725053476833605 -0.725168065721531 92 -0.730813328260415 -0.730475872227640 94 -0.732845854002403 -0.732258552733788 96 -0.727746012963962 -0.727701893883021 98 -0.723848810030237 -0.723999226256275 100 -0.726984780421083 -0.726995734481762 102 -0.732503421982060 -0.731961006439472 104 -0.731470430883721 -0.731056657956746 106 -0.725620524420511 -0.725710331042711 108 -0.724220058792056 -0.724361959022622 110 -0.729321355262335 -0.729140137870908 112 -0.765886848201904 -0.766347188857383 114 -0.744054975978099 -0.745253891720691 116 -0.716330943047367 -0.715272753698877 118 -0.723636503945175 -0.723733242291415 120 -0.756351995511268 -0.757279279434195 122 -0.762298953601047 -0.762953700074638 124 -0.731000817763371 -0.731798628528213 126 -0.714440171942662 -0.712996752427638 128 -0.735201350439091 -0.736229492911226 130 -0.764270391956385 -0.764820682621965 132 -0.752575874433212 -0.753635084091513 134 -0.720645787986276 -0.720330746915052 136 -0.718197400021477 -0.717483278557448 138 -0.748429918709883 -0.749587810624076 140 -0.765479446311891 -0.765962797740384 142 -0.739597424036018 -0.740758006337462 144 -0.715073054599895 -0.713762765114830 146 -0.727113458100575 -0.727592881089466 148 -0.759629870576817 -0.760415559787084 150 -0.838146537768119 -0.836628283911589 152 -0.758480374185526 -0.759664560565626 154 -0.727398852907501 -0.727235238464265 156 -0.790750883680866 -0.790534589996686 158 -0.850739334913603 -0.849635634442154 160 -0.812449426188703 -0.811239012709245 162 -0.735292333490755 -0.735959223789794 164 -0.741590222874950 -0.742636063572739 166 -0.822206410611931 -0.820729195954888 168 -0.848182116921412 -0.846957564415845 170 -0.779545833389279 -0.779915979074762 172 -0.725823433332475 -0.725439066095775 174 -0.768654057756612 -0.769526338920789 176 -0.843961762464205 -0.842579800809530 178 -0.830843121411318 -0.829274228027276 180 -0.749372803194333 -0.750614349417255 182 -0.730554632620029 -0.730775910592485 184 -0.801850140194828 -0.801076693583592 186 -0.890571786653186 -0.894346278222619 188 -0.831794878584816 -0.830191162739603 190 -0.739062085576145 -0.739003741463681 192 -0.764242579215990 -0.764736258252288 194 -0.866639436027325 -0.866766295232564 196 -0.881857509987317 -0.884025005861239 198 -0.789687211914084 -0.789267073993597 200 -0.732749849413331 -0.732081299540562 202 -0.803762073283208 -0.802743516976394 204 -0.886687361654270 -0.889703420200749 206 -0.856440810894730 -0.855682500625330 208 -0.753839741408839 -0.754387592399510 210 -0.745402633880409 -0.745727037336329 212 -0.844737088382590 -0.843372746725211 214 -0.889599093732178 -0.893177155332922 216 -0.817980585532058 -0.816516958840121 218 -0.734848777208584 -0.734411121762747 220 -0.776334512252510 -0.776475322619849 222 -0.875150869279972 -0.876305269956278 224 -0.838146537768119 -0.836628283911589 226 -0.758480374185526 -0.759664560565626 228 -0.727398852907501 -0.727235238464265 230 -0.790750883680866 -0.790534589996686 232 -0.850739334913603 -0.849635634442154 234 -0.812449426188703 -0.811239012709245 236 -0.735292333490755 -0.735959223789794 238 -0.741590222874950 -0.742636063572739 240 -0.822206410611931 -0.820729195954888 242 -0.848182116921412 -0.846957564415845 244 -0.779545833389279 -0.779915979074762 246 -0.725823433332475 -0.725439066095775 248 -0.768654057756612 -0.769526338920789 250 -0.843961762464205 -0.842579800809530 252 -0.830843121411318 -0.829274228027276 254 -0.749372803194333 -0.750614349417255 256 -0.730554632620029 -0.730775910592485 258 -0.801850140194828 -0.801076693583592 260 -0.765886848201904 -0.766347188857383 262 -0.744054975978099 -0.745253891720691 264 -0.716330943047367 -0.715272753698877 266 -0.723636503945175 -0.723733242291415 268 -0.756351995511268 -0.757279279434195 270 -0.762298953601047 -0.762953700074638 272 -0.731000817763371 -0.731798628528213 274 -0.714440171942662 -0.712996752427638 276 -0.735201350439091 -0.736229492911226 278 -0.764270391956385 -0.764820682621965 280 -0.752575874433212 -0.753635084091513 282 -0.720645787986276 -0.720330746915052 284 -0.718197400021477 -0.717483278557448 286 -0.748429918709883 -0.749587810624076 288 -0.765479446311891 -0.765962797740384 290 -0.739597424036018 -0.740758006337462 292 -0.715073054599895 -0.713762765114830 294 -0.727113458100575 -0.727592881089466 296 -0.759629870576817 -0.760415559787084 298 -0.732039911262705 -0.731556495835934 300 -0.726269889206182 -0.726325452605256 302 -0.723973493911039 -0.724121307866946 304 -0.728532411240465 -0.728423615888759 306 -0.733055949800583 -0.732440574853734 308 -0.730089455535068 -0.729830846796609 310 -0.724582878372472 -0.724714256627708 312 -0.725053476833605 -0.725168065721531 314 -0.730813328260415 -0.730475872227640 316 -0.732845854002403 -0.732258552733788 318 -0.727746012963962 -0.727701893883021 320 -0.723848810030237 -0.723999226256275 322 -0.726984780421083 -0.726995734481762 324 -0.732503421982060 -0.731961006439472 326 -0.731470430883721 -0.731056657956746 328 -0.725620524420511 -0.725710331042711 330 -0.724220058792056 -0.724361959022622 332 -0.729321355262335 -0.729140137870908 334 -0.785540081740581 -0.785302623067969 336 -0.785767287281867 -0.785655703220625 338 -0.786112325141740 -0.786157556710903 340 -0.786012323043744 -0.786015936812201 342 -0.785636187210811 -0.785454410568172 344 -0.785575770617561 -0.785359426588522 346 -0.785918921184370 -0.785880930521565 348 -0.786139581474036 -0.786195654637040 350 -0.785868410042986 -0.785806762397795 352 -0.785556094873919 -0.785328175216177 354 -0.785675476108263 -0.785515410659317 356 -0.786052290807351 -0.786072891093891 358 -0.786085996739552 -0.786120554792737 360 -0.785719558903056 -0.785583157864719 362 -0.785544107720313 -0.785309057380888 364 -0.785817371938576 -0.785730959729228 366 -0.786130391286340 -0.786182832370574 368 -0.785967391278855 -0.785951330418654 370 -0.785602680212710 -0.785401912452842 372 -0.867357049823826 -0.867559957815311 374 -0.867417906254336 -0.867627262480234 376 -0.867443559124629 -0.867655621875581 378 -0.867393492623560 -0.867600266684076 380 -0.867346768172057 -0.867548582906056 382 -0.867377121644936 -0.867582160696313 384 -0.867436657497670 -0.867647992763012 386 -0.867431375690672 -0.867642153876264 388 -0.867369618609283 -0.867573861544769 390 -0.867348884968787 -0.867550924874426 392 -0.867401889739269 -0.867609552643993 394 -0.867444980149333 -0.867657192625723 396 -0.867410106432390 -0.867618638369304 398 -0.867352345326718 -0.867554753222378 400 -0.867362863276217 -0.867566388926562 402 -0.867425064702219 -0.867635176876814 404 -0.867440758011338 -0.867652525562918 406 -0.867385156669414 -0.867591047629713 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.91031E-03 ATOM 1 LARGEST SIGMA AT R(777)= 2.355 and MAX DIFF: 0.12096E-02 0.37745E-02 Mod.Gauss-Legendre grid of 407 11 x 37 2 -0.878434027055397 -0.877948976070707 4 -0.878521308460982 -0.878032247862469 6 -0.878558102602225 -0.878067335143069 8 -0.878486293042206 -0.877998847676632 10 -0.878419281705904 -0.877934902617167 12 -0.878462813557382 -0.877976446286708 14 -0.878548203403827 -0.878057896126117 16 -0.878540627624924 -0.878050672041992 18 -0.878452052790565 -0.877966178273043 20 -0.878422317474374 -0.877937800186046 22 -0.878498336522379 -0.878010336605689 24 -0.878560140830167 -0.878069278532564 26 -0.878510121376716 -0.878021577797173 28 -0.878427280109589 -0.877942536758077 30 -0.878442364473599 -0.877956932876635 32 -0.878531575750220 -0.878042039843229 34 -0.878554084874596 -0.878063504271857 36 -0.878474337429840 -0.877987441525572 38 -0.814261066634444 -0.814980837496649 40 -0.814866716782795 -0.815661990826285 42 -0.815791559710542 -0.816630153928408 44 -0.815523084905831 -0.816356944389956 46 -0.814516806298966 -0.815273662115599 48 -0.814355950264437 -0.815090421416530 50 -0.815272602563452 -0.816096493657460 52 -0.815864776238450 -0.816703651487093 54 -0.815137279932982 -0.815953410382802 56 -0.814303626542568 -0.815030132056822 58 -0.814621553676433 -0.815391341953674 60 -0.815630354378556 -0.816466819154421 62 -0.815720851373717 -0.816558770760670 64 -0.814739203904501 -0.815522038154482 66 -0.814271764882344 -0.814993250410928 68 -0.815000659658636 -0.815807173785526 70 -0.815840087627881 -0.816678915093866 72 -0.815402550691010 -0.816232307364200 74 -0.814427561261252 -0.815172384074939 76 -0.776234524767116 -0.774217525402851 78 -0.772558342490155 -0.772292431618571 80 -0.771240133748261 -0.771481276912280 82 -0.773943154992631 -0.773064583733810 84 -0.776927257531502 -0.774542878290780 86 -0.774940158376211 -0.773582463505451 88 -0.771580655121043 -0.771699489976750 90 -0.771848331366769 -0.771866497785182 92 -0.775414878465549 -0.773819841480211 94 -0.776783026630155 -0.774475891719219 96 -0.773452854998207 -0.772798980395058 98 -0.771171330936297 -0.771436349248807 100 -0.772987223672501 -0.772539104302637 102 -0.776549041993684 -0.774366390708338 104 -0.775851651323067 -0.774033578386560 106 -0.772176131766112 -0.772066058666864 108 -0.771377069607031 -0.771569839752146 110 -0.774444101851386 -0.773328273394420 112 -0.799123581060674 -0.800471740723721 114 -0.784092061902672 -0.785979572451074 116 -0.766893592319022 -0.765381005313754 118 -0.771036938915866 -0.771193791411504 120 -0.792485303402023 -0.794241625612254 122 -0.796616129666567 -0.798140241283298 124 -0.775557371387635 -0.776735122089686 126 -0.765896027026213 -0.763817276646879 128 -0.778244945686992 -0.779779351344875 130 -0.797992675378099 -0.799422953277663 132 -0.789883101166060 -0.791737878010241 134 -0.769291506139502 -0.768856103983046 136 -0.767911575078608 -0.766899748353956 138 -0.787049489617166 -0.788957195229573 140 -0.798838376780313 -0.800207644470112 142 -0.781121617164908 -0.782890670460737 144 -0.766225933523618 -0.764343566334537 146 -0.773136282497234 -0.773845559628228 148 -0.794757798755558 -0.796396409775665 150 -0.856162455420084 -0.854469139502274 152 -0.794490066603346 -0.796676387081129 154 -0.773261472004261 -0.772324917298868 156 -0.819349609787539 -0.819856969965913 158 -0.865711139078422 -0.864236476062758 160 -0.836320518333075 -0.835404107290220 162 -0.778131071635301 -0.778875836382884 164 -0.782333123881274 -0.783889535457665 166 -0.843902563714235 -0.842530371287108 168 -0.863782637805117 -0.862225489181299 170 -0.810604246836277 -0.811883359472713 172 -0.772356047370650 -0.770976155304451 174 -0.802192185327340 -0.804081685189566 176 -0.860588007030041 -0.858938187095864 178 -0.850567378501791 -0.848946912763024 180 -0.787806058843882 -0.789880502091187 182 -0.775146269463698 -0.774983639860806 184 -0.828039523517461 -0.827773130412796 186 -0.895823826944555 -0.898446345463172 188 -0.850908328901742 -0.849339964217546 190 -0.780485215204646 -0.779542189865998 192 -0.797894648396578 -0.799238682816203 194 -0.877881653198962 -0.877335742680202 196 -0.889344465052798 -0.890546112851916 198 -0.817525513385467 -0.818015355276217 200 -0.776764237996741 -0.774243530987933 202 -0.828684208977470 -0.828330656588758 204 -0.892942797053343 -0.894892553152540 206 -0.870088909432379 -0.868851851106892 208 -0.790328929253080 -0.791317482348804 210 -0.784544740630837 -0.784688415975384 212 -0.861038254821419 -0.859429571004862 214 -0.895103442009517 -0.897551461338778 216 -0.839986227926709 -0.838873290362112 218 -0.777961143055542 -0.776026851576101 220 -0.807085767960300 -0.808224138862230 222 -0.884316766610099 -0.884637179610810 224 -0.856162455420084 -0.854469139502274 226 -0.794490066603346 -0.796676387081129 228 -0.773261472004261 -0.772324917298868 230 -0.819349609787539 -0.819856969965913 232 -0.865711139078422 -0.864236476062758 234 -0.836320518333075 -0.835404107290220 236 -0.778131071635301 -0.778875836382884 238 -0.782333123881274 -0.783889535457665 240 -0.843902563714235 -0.842530371287108 242 -0.863782637805117 -0.862225489181299 244 -0.810604246836277 -0.811883359472713 246 -0.772356047370650 -0.770976155304451 248 -0.802192185327340 -0.804081685189566 250 -0.860588007030041 -0.858938187095864 252 -0.850567378501791 -0.848946912763024 254 -0.787806058843882 -0.789880502091187 256 -0.775146269463698 -0.774983639860806 258 -0.828039523517461 -0.827773130412796 260 -0.799123581060674 -0.800471740723721 262 -0.784092061902672 -0.785979572451074 264 -0.766893592319022 -0.765381005313754 266 -0.771036938915866 -0.771193791411504 268 -0.792485303402023 -0.794241625612254 270 -0.796616129666567 -0.798140241283298 272 -0.775557371387635 -0.776735122089686 274 -0.765896027026213 -0.763817276646879 276 -0.778244945686992 -0.779779351344875 278 -0.797992675378099 -0.799422953277663 280 -0.789883101166060 -0.791737878010241 282 -0.769291506139502 -0.768856103983046 284 -0.767911575078608 -0.766899748353956 286 -0.787049489617166 -0.788957195229573 288 -0.798838376780313 -0.800207644470112 290 -0.781121617164908 -0.782890670460737 292 -0.766225933523618 -0.764343566334537 294 -0.773136282497234 -0.773845559628228 296 -0.794757798755558 -0.796396409775665 298 -0.776234524767116 -0.774217525402851 300 -0.772558342490155 -0.772292431618571 302 -0.771240133748261 -0.771481276912280 304 -0.773943154992631 -0.773064583733810 306 -0.776927257531502 -0.774542878290780 308 -0.774940158376211 -0.773582463505451 310 -0.771580655121043 -0.771699489976750 312 -0.771848331366769 -0.771866497785182 314 -0.775414878465549 -0.773819841480211 316 -0.776783026630155 -0.774475891719219 318 -0.773452854998207 -0.772798980395058 320 -0.771171330936297 -0.771436349248807 322 -0.772987223672501 -0.772539104302637 324 -0.776549041993684 -0.774366390708338 326 -0.775851651323067 -0.774033578386560 328 -0.772176131766112 -0.772066058666864 330 -0.771377069607031 -0.771569839752146 332 -0.774444101851386 -0.773328273394420 334 -0.814261066634444 -0.814980837496649 336 -0.814866716782795 -0.815661990826285 338 -0.815791559710542 -0.816630153928408 340 -0.815523084905831 -0.816356944389956 342 -0.814516806298966 -0.815273662115599 344 -0.814355950264437 -0.815090421416530 346 -0.815272602563452 -0.816096493657460 348 -0.815864776238450 -0.816703651487093 350 -0.815137279932982 -0.815953410382802 352 -0.814303626542568 -0.815030132056822 354 -0.814621553676433 -0.815391341953674 356 -0.815630354378556 -0.816466819154421 358 -0.815720851373717 -0.816558770760670 360 -0.814739203904501 -0.815522038154482 362 -0.814271764882344 -0.814993250410928 364 -0.815000659658636 -0.815807173785526 366 -0.815840087627881 -0.816678915093866 368 -0.815402550691010 -0.816232307364200 370 -0.814427561261252 -0.815172384074939 372 -0.878434027055397 -0.877948976070707 374 -0.878521308460982 -0.878032247862469 376 -0.878558102602225 -0.878067335143069 378 -0.878486293042206 -0.877998847676632 380 -0.878419281705904 -0.877934902617167 382 -0.878462813557382 -0.877976446286708 384 -0.878548203403827 -0.878057896126117 386 -0.878540627624924 -0.878050672041992 388 -0.878452052790565 -0.877966178273043 390 -0.878422317474374 -0.877937800186046 392 -0.878498336522379 -0.878010336605689 394 -0.878560140830167 -0.878069278532564 396 -0.878510121376716 -0.878021577797173 398 -0.878427280109589 -0.877942536758077 400 -0.878442364473599 -0.877956932876635 402 -0.878531575750220 -0.878042039843229 404 -0.878554084874596 -0.878063504271857 406 -0.878474337429840 -0.877987441525572 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.13305E-02 ATOM 2 LARGEST SIGMA AT R(778)= 2.117 and MAX DIFF: 0.14527E-02 0.30236E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.87059E+00 0.00000E+00 -0.87059E+00 0.00000E+00 0 0 1 -0.85562E-17 -0.21356E-16 -0.85562E-17 -0.21356E-16 0 0 2 -0.88770E-01 0.17483E-16 -0.88770E-01 0.17483E-16 0 0 3 0.30658E-16 0.25736E-16 0.30658E-16 0.25736E-16 0 0 4 0.42457E-02 -0.21187E-16 0.42457E-02 -0.21187E-16 0 0 5 -0.42022E-17 -0.17053E-16 -0.42022E-17 -0.17053E-16 0 0 6 0.84353E-03 -0.10721E-18 0.84353E-03 -0.10721E-18 0 0 7 0.10999E-16 0.21188E-16 0.10999E-16 0.21188E-16 0 0 8 -0.69463E-03 0.22095E-16 -0.69463E-03 0.22095E-16 0 0 9 -0.98550E-17 -0.16999E-16 -0.98550E-17 -0.16999E-16 0 0 10 0.44288E-03 0.15028E-16 0.44288E-03 0.15028E-16 0 0 11 0.87442E-17 -0.10140E-16 0.87442E-17 -0.10140E-16 0 0 12 -0.22585E-03 -0.97468E-19 -0.22585E-03 -0.97468E-19 0 0 13 0.99882E-17 0.20830E-17 0.99882E-17 0.20830E-17 0 0 14 0.97762E-04 0.82317E-17 0.97762E-04 0.82317E-17 0 0 15 -0.56142E-17 -0.18368E-16 -0.56142E-17 -0.18368E-16 0 0 16 -0.30302E-04 -0.35308E-17 -0.30302E-04 -0.35308E-17 0 0 17 0.22476E-16 0.12937E-16 0.22476E-16 0.12937E-16 0 0 18 0.16207E-06 0.00000E+00 0.16207E-06 0.00000E+00 0 0 19 -0.15451E-16 -0.26801E-17 -0.15451E-16 -0.26801E-17 0 0 20 0.10366E-04 0.59725E-17 0.10366E-04 0.59725E-17 0 0 21 -0.81886E-17 -0.11475E-16 -0.81886E-17 -0.11475E-16 0 0 22 -0.11838E-04 0.23751E-16 -0.11838E-04 0.23751E-16 0 0 23 0.17230E-16 0.18488E-16 0.17230E-16 0.18488E-16 0 0 24 0.98767E-05 0.38762E-19 0.98767E-05 0.38762E-19 0 0 25 -0.78975E-17 -0.93447E-17 -0.78975E-17 -0.93447E-17 0 0 26 -0.71593E-05 -0.77510E-17 -0.71593E-05 -0.77510E-17 0 0 27 0.54884E-17 -0.97255E-18 0.54884E-17 -0.97255E-18 0 0 28 0.47566E-05 0.92972E-17 0.47566E-05 0.92972E-17 0 0 29 0.55789E-18 -0.62920E-18 0.55789E-18 -0.62920E-18 0 0 30 -0.29643E-05 -0.34259E-19 -0.29643E-05 -0.34259E-19 0 0 31 0.68555E-17 -0.15248E-17 0.68555E-17 -0.15248E-17 0 0 32 0.17520E-05 -0.21623E-17 0.17520E-05 -0.21623E-17 0 0 33 0.26712E-17 -0.14702E-17 0.26712E-17 -0.14702E-17 0 0 34 -0.98684E-06 0.68574E-17 -0.98684E-06 0.68574E-17 0 0 35 0.27428E-17 0.44667E-17 0.27428E-17 0.44667E-17 0 0 36 0.53012E-06 0.00000E+00 0.53012E-06 0.00000E+00 0 0 37 0.26483E-16 -0.21778E-16 0.26483E-16 -0.21778E-16 0 0 38 -0.27077E-06 0.15639E-16 -0.27077E-06 0.15639E-16 0 0 39 -0.22645E-16 0.14522E-16 -0.22645E-16 0.14522E-16 0 0 40 0.13012E-06 0.41443E-17 0.13012E-06 0.41443E-17 0 0 41 -0.91216E-17 -0.10605E-16 -0.91216E-17 -0.10605E-16 0 0 42 -0.56210E-07 -0.45150E-19 -0.56210E-07 -0.45150E-19 0 0 43 0.46508E-17 -0.17742E-16 0.46508E-17 -0.17742E-16 0 0 44 0.15426E-07 -0.39192E-17 0.15426E-07 -0.39192E-17 0 0 45 -0.37428E-17 0.27702E-32 -0.37428E-17 0.27702E-32 0 0 46 0.15426E-07 0.70309E-17 0.15426E-07 0.70309E-17 0 0 47 0.46508E-17 0.17742E-16 0.46508E-17 0.17742E-16 0 0 48 -0.56210E-07 -0.29498E-19 -0.56210E-07 -0.29498E-19 0 0 49 -0.91216E-17 0.10605E-16 -0.91216E-17 0.10605E-16 0 0 50 0.13012E-06 -0.19554E-18 0.13012E-06 -0.19554E-18 0 0 51 -0.22645E-16 -0.14522E-16 -0.22645E-16 -0.14522E-16 0 0 52 -0.27077E-06 -0.10397E-16 -0.27077E-06 -0.10397E-16 0 0 53 0.26483E-16 0.21778E-16 0.26483E-16 0.21778E-16 0 0 54 0.53012E-06 0.00000E+00 0.53012E-06 0.00000E+00 0 0 55 0.27428E-17 -0.44667E-17 0.27428E-17 -0.44667E-17 0 0 56 -0.98684E-06 -0.92121E-17 -0.98684E-06 -0.92121E-17 0 0 57 0.26712E-17 0.14702E-17 0.26712E-17 0.14702E-17 0 0 58 0.17520E-05 0.32990E-18 0.17520E-05 0.32990E-18 0 0 59 0.68555E-17 0.15248E-17 0.68555E-17 0.15248E-17 0 0 60 -0.29643E-05 0.68216E-21 -0.29643E-05 0.68216E-21 0 0 61 0.55789E-18 0.62920E-18 0.55789E-18 0.62920E-18 0 0 62 0.47566E-05 -0.10836E-16 0.47566E-05 -0.10836E-16 0 0 63 0.54884E-17 0.97255E-18 0.54884E-17 0.97255E-18 0 0 64 -0.71593E-05 0.61573E-17 -0.71593E-05 0.61573E-17 0 0 65 -0.78975E-17 0.93447E-17 -0.78975E-17 0.93447E-17 0 0 66 0.98767E-05 0.56438E-19 0.98767E-05 0.56438E-19 0 0 67 0.17230E-16 -0.18488E-16 0.17230E-16 -0.18488E-16 0 0 68 -0.11838E-04 -0.21209E-16 -0.11838E-04 -0.21209E-16 0 0 69 -0.81886E-17 0.11475E-16 -0.81886E-17 0.11475E-16 0 0 70 0.10366E-04 -0.56920E-17 0.10366E-04 -0.56920E-17 0 0 71 -0.15451E-16 0.26801E-17 -0.15451E-16 0.26801E-17 0 0 72 0.16207E-06 0.00000E+00 0.16207E-06 0.00000E+00 0 0 73 0.22476E-16 -0.12937E-16 0.22476E-16 -0.12937E-16 0 0 74 -0.30302E-04 0.82133E-17 -0.30302E-04 0.82133E-17 0 0 75 -0.56142E-17 0.18368E-16 -0.56142E-17 0.18368E-16 0 0 76 0.97762E-04 -0.11605E-16 0.97762E-04 -0.11605E-16 0 0 77 0.99882E-17 -0.20830E-17 0.99882E-17 -0.20830E-17 0 0 78 -0.22585E-03 0.11292E-18 -0.22585E-03 0.11292E-18 0 0 79 0.87442E-17 0.10140E-16 0.87442E-17 0.10140E-16 0 0 80 0.44288E-03 -0.78320E-17 0.44288E-03 -0.78320E-17 0 0 81 -0.98550E-17 0.16999E-16 -0.98550E-17 0.16999E-16 0 0 82 -0.69463E-03 -0.35230E-16 -0.69463E-03 -0.35230E-16 0 0 83 0.10999E-16 -0.21188E-16 0.10999E-16 -0.21188E-16 0 0 84 0.84353E-03 0.10479E-18 0.84353E-03 0.10479E-18 0 0 85 -0.42022E-17 0.17053E-16 -0.42022E-17 0.17053E-16 0 0 86 0.42457E-02 0.17896E-16 0.42457E-02 0.17896E-16 0 0 87 0.30658E-16 -0.25736E-16 0.30658E-16 -0.25736E-16 0 0 88 -0.88770E-01 -0.17367E-16 -0.88770E-01 -0.17367E-16 0 0 89 -0.85562E-17 0.21356E-16 -0.85562E-17 0.21356E-16 v-mean, v0,u0 (0.111719449374024,-6.699211658959235E-018) (6.846724397527301E-003,-6.699211658959235E-018) (99.8713739490696,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Cm L= 0 :-11437.960922 57879.856893 SPHERE CHARGE L= 4 : 0.000225 -0.002488 SPHERE CHARGE L= 6 : 0.000013 -0.000041 SPHERE CHARGE TOTAL= -11437.960684 SPHERE= 2 C L= 0 : -19.069474 41.329896 SPHERE CHARGE L= 4 : 0.002093 0.000972 SPHERE CHARGE L= 6 : 0.000035 0.000025 SPHERE CHARGE TOTAL= -19.067346 PLANE WAVE CONTRIBUTION TOTAL= -0.341896 2. CONSTANT TERMS (H) SPHERE 1 Cm = -70.073868 SPHERE 2 C = -0.997111 -------------------------------------------------------------------------------- TOTAL VALUE = -11528.440905 (H) :DEN : DENSITY INTEGRALS = -23056.881809 :DEN : DENSITY INTEGRALS = -23056.881809 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.64907 -3.64907 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.02420 -3.64907 -1.37513 v5,v5c,v5x -5.02420 -3.64907 -1.37513 :VZERY:v0,v0c,v0x -0.87059 0.00000 -0.87059 v5,v5c,v5x -0.87059 0.00000 -0.87059 :VZERX:v0,v0c,v0x -0.87059 0.00000 -0.87059 v5,v5c,v5x -0.87059 0.00000 -0.87059 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 3.2 100. PERCENT TIME MULTIPOLMOMENTS: 0.0 0. PERCENT TIME COULOMB POT INT: 0.0 1. PERCENT TIME COULOMB POT RMT: 0.0 0. PERCENT TIME COULOMB POT SPH: 0.0 1. PERCENT TIME XCPOT SPHERES : 1.2 39. PERCENT TIME XCPOT INTERST : 1.6 51. PERCENT TIME TOTAL ENERGY : 0.1 2. PERCENT TIME REAN0, REAN3 : 0.07 0.00 TIME REANALYSE : 0.2 6. PERCENT