-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: AmO2 LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 10.15445 10.15445 10.15445 1.571 1.571 1.571 :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 59 NOT EQUIV ATOM Am 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 O 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: 0.250 0.250 0.250 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.750 0.750 0.750 -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 80 80 80 2.00000000000000 allocation of cfft,cfft1,ust,fft: 49 MB 1 ------------------------------ M U L T I P O L M O M E N T S ------------------------------ ATOM= 1 Am Z=95.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 1.122417450 0.000000000 L= 4 M= 0 SPHERE MM = 0.643244105 0.000000000 L= 4 M= 4 SPHERE MM = 0.384411879 0.000000000 L= 6 M= 0 SPHERE MM = -0.659193220 0.000000000 L= 6 M= 4 SPHERE MM = 1.233237591 0.000000000 ATOM= 2 O Z= 8.00 LM= 6 POSITION= 0.250 0.250 0.250 L= 0 M= 0 SPHERE MM = -0.113933954 0.000000000 L= 4 M= 0 SPHERE MM = 0.142023464 0.000000000 L= 4 M= 4 SPHERE MM = 0.084875254 0.000000000 L= 6 M= 0 SPHERE MM = -0.099892278 0.000000000 L= 6 M= 4 SPHERE MM = 0.186881341 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 -0.208112581 ATOM= 1 Am Z=95.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 3.188328162 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.634871635 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.379408346 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.670795521 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -1.254943523 0.000000000 ATOM= 2 O Z= 8.00 LM= 6 POSITION= 0.250 0.250 0.250 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.101310631 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.139246540 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.083215724 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.100224989 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.187503800 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.202937389 ATOM= 1 Am Z=95.00 LM= 5 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 4.310745612 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.008372470 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.005003533 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.011602301 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.021705932 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.005003533 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.021705932 0.000000000 ATOM= 2 O Z= 8.00 LM= 6 POSITION= 0.250 0.250 0.250 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.987376677 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.002776924 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.001659530 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.000332711 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000622459 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.005175192 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.001659530 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000622459 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.005175192 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 =27.83591 amass, r0: 243.000000000000 1.415101825660441E-004 nuc: 169 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.20885E+00 amass, r0: 16.0000000000000 5.714245929693208E-005 nuc: 1 ATOMNUMBER= 2 O VCOUL-ZERO = 0.79386E+00 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 2 -0.778604692951483 -0.776343890131004 4 -0.779129032476597 -0.777326754219921 6 -0.779346794194774 -0.777740892397437 8 -0.778920019411969 -0.776932528966353 10 -0.778514988064127 -0.776177779953733 12 -0.778778868318995 -0.776668123442799 14 -0.779288391967126 -0.777629482872067 16 -0.779243605726329 -0.777544216388523 18 -0.778713905100655 -0.776546929198240 20 -0.778533483739002 -0.776211980207333 22 -0.778992108052142 -0.777068133779837 24 -0.779358802396160 -0.777763830390062 26 -0.779062445978392 -0.777200814525520 28 -0.778563688519616 -0.776267886372619 30 -0.778655267746759 -0.776437804992738 32 -0.779189988352839 -0.777442329807329 34 -0.779323107100639 -0.777695676296472 36 -0.778848247561233 -0.776797901188658 38 -0.795468849947555 -0.792170832284511 40 -0.803578325405820 -0.804989530009577 42 -0.816621354213085 -0.823209495492669 44 -0.812736774439855 -0.818067935822253 46 -0.798869123404457 -0.797681530263156 48 -0.796728794361268 -0.794233103851517 50 -0.809185389419149 -0.813166485492538 52 -0.817694283151666 -0.824592653949538 54 -0.807296238193161 -0.810473785967255 56 -0.796033956101003 -0.793098511910909 58 -0.800269383524354 -0.799896159784858 60 -0.814279324165841 -0.820135680824747 62 -0.815590605168937 -0.821866127986293 64 -0.801851059580447 -0.802355745635924 66 -0.795610907247407 -0.792404432252552 68 -0.805409363697625 -0.807721743724706 70 -0.817331860320741 -0.824127137106579 72 -0.811018935160754 -0.815722378237797 74 -0.797680551931842 -0.795775567929993 76 -0.816088125511667 -0.814413032480663 78 -0.880891912918537 -0.880634605126413 80 -0.910581359019327 -0.908537630292364 82 -0.853082469898681 -0.854073235591884 84 -0.807223299023624 -0.803221172593420 86 -0.835527196824594 -0.836258616273314 88 -0.902638276101588 -0.901031288305788 90 -0.896524912677678 -0.895286363144842 92 -0.827952396949555 -0.828093017834192 94 -0.808985555760299 -0.805525453117901 96 -0.862496260801135 -0.863209762308532 98 -0.912208428952767 -0.910083103325803 100 -0.871882513183497 -0.872149276670731 102 -0.811936252062036 -0.809292193837790 104 -0.821439638129656 -0.820740651842252 106 -0.889199836056146 -0.888421640225107 108 -0.907365115006738 -0.905491144670822 110 -0.843988186558236 -0.845002537759592 112 -0.799395600649369 -0.795859479667891 114 -0.848264583785069 -0.851819238684403 116 -0.935361641934897 -0.931358120058386 118 -0.911038071887780 -0.908912747970169 120 -0.817820471035739 -0.819916317383530 122 -0.805820423245250 -0.804862283415310 124 -0.887201591593432 -0.887515568228118 126 -0.941705721240618 -0.937396269610560 128 -0.874109868815668 -0.875760644306008 130 -0.802222117912653 -0.799909245833779 132 -0.826383996914826 -0.829584236621764 134 -0.920942031255202 -0.917939445886677 136 -0.929110518596538 -0.925493677075196 138 -0.836610656089470 -0.840321507634635 140 -0.800098207543468 -0.796879255482736 142 -0.860939877270103 -0.863746660982633 144 -0.939581499676964 -0.935364065488984 146 -0.899667849766250 -0.898673264989861 148 -0.810984929351338 -0.811595878354082 150 -0.788349702691173 -0.788518547491743 152 -0.833489584712160 -0.838552706300642 154 -0.858902573498264 -0.859635026406060 156 -0.812426111845456 -0.818484083216413 158 -0.782538747875360 -0.780062461769333 160 -0.800582655451349 -0.805024126641935 162 -0.851833083662626 -0.853963558755490 164 -0.846522464086061 -0.849622941546266 166 -0.795765435529123 -0.798854553302771 168 -0.783741474205749 -0.781803476563997 170 -0.819238035309597 -0.825387248007559 172 -0.860373578645642 -0.860802719049115 174 -0.826357374542967 -0.832141558776731 176 -0.785692846639497 -0.784649463088344 178 -0.791699528575839 -0.793299423260334 180 -0.840315152379689 -0.844436253537775 182 -0.856017494507942 -0.857333233511279 184 -0.806157122222580 -0.811630655885772 186 -0.772432325490240 -0.770951397857852 188 -0.786330211071937 -0.783435712183119 190 -0.805219351105865 -0.801180398965274 192 -0.799733008404310 -0.796172959955142 194 -0.778678348465333 -0.776318345982581 196 -0.774840169878574 -0.772959873837141 198 -0.794656135805059 -0.791399366889897 200 -0.806729601880527 -0.802527476906229 202 -0.791908459820321 -0.788776908042819 204 -0.773527487501568 -0.771854878406149 206 -0.781049277470551 -0.778475205568159 208 -0.801916625623060 -0.798186766592080 210 -0.803767136190116 -0.799872074004061 212 -0.783622069518201 -0.780870631650689 214 -0.772710057448763 -0.771178904230960 216 -0.789112337572304 -0.786096654468759 218 -0.806219572261443 -0.802074103348645 220 -0.797288223983798 -0.793888587643662 222 -0.776582620644600 -0.774462101817248 224 -0.788349702691173 -0.788518547491743 226 -0.833489584712160 -0.838552706300642 228 -0.858902573498264 -0.859635026406060 230 -0.812426111845456 -0.818484083216413 232 -0.782538747875360 -0.780062461769333 234 -0.800582655451349 -0.805024126641935 236 -0.851833083662626 -0.853963558755490 238 -0.846522464086061 -0.849622941546266 240 -0.795765435529123 -0.798854553302771 242 -0.783741474205749 -0.781803476563997 244 -0.819238035309597 -0.825387248007559 246 -0.860373578645642 -0.860802719049115 248 -0.826357374542967 -0.832141558776731 250 -0.785692846639497 -0.784649463088344 252 -0.791699528575839 -0.793299423260334 254 -0.840315152379689 -0.844436253537775 256 -0.856017494507942 -0.857333233511279 258 -0.806157122222580 -0.811630655885772 260 -0.799395600649369 -0.795859479667891 262 -0.848264583785069 -0.851819238684403 264 -0.935361641934897 -0.931358120058386 266 -0.911038071887780 -0.908912747970169 268 -0.817820471035739 -0.819916317383530 270 -0.805820423245250 -0.804862283415310 272 -0.887201591593432 -0.887515568228118 274 -0.941705721240618 -0.937396269610560 276 -0.874109868815668 -0.875760644306008 278 -0.802222117912653 -0.799909245833779 280 -0.826383996914826 -0.829584236621764 282 -0.920942031255202 -0.917939445886677 284 -0.929110518596538 -0.925493677075196 286 -0.836610656089470 -0.840321507634635 288 -0.800098207543468 -0.796879255482736 290 -0.860939877270103 -0.863746660982633 292 -0.939581499676964 -0.935364065488984 294 -0.899667849766250 -0.898673264989861 296 -0.810984929351338 -0.811595878354082 298 -0.816088125511667 -0.814413032480663 300 -0.880891912918537 -0.880634605126413 302 -0.910581359019327 -0.908537630292364 304 -0.853082469898681 -0.854073235591884 306 -0.807223299023624 -0.803221172593420 308 -0.835527196824594 -0.836258616273314 310 -0.902638276101588 -0.901031288305788 312 -0.896524912677678 -0.895286363144842 314 -0.827952396949555 -0.828093017834192 316 -0.808985555760299 -0.805525453117901 318 -0.862496260801135 -0.863209762308532 320 -0.912208428952767 -0.910083103325803 322 -0.871882513183497 -0.872149276670731 324 -0.811936252062036 -0.809292193837790 326 -0.821439638129656 -0.820740651842252 328 -0.889199836056146 -0.888421640225107 330 -0.907365115006738 -0.905491144670822 332 -0.843988186558236 -0.845002537759592 334 -0.795468849947555 -0.792170832284511 336 -0.803578325405820 -0.804989530009577 338 -0.816621354213085 -0.823209495492669 340 -0.812736774439855 -0.818067935822253 342 -0.798869123404457 -0.797681530263156 344 -0.796728794361268 -0.794233103851517 346 -0.809185389419149 -0.813166485492538 348 -0.817694283151666 -0.824592653949538 350 -0.807296238193161 -0.810473785967255 352 -0.796033956101003 -0.793098511910909 354 -0.800269383524354 -0.799896159784858 356 -0.814279324165841 -0.820135680824747 358 -0.815590605168937 -0.821866127986293 360 -0.801851059580447 -0.802355745635924 362 -0.795610907247407 -0.792404432252552 364 -0.805409363697625 -0.807721743724706 366 -0.817331860320741 -0.824127137106579 368 -0.811018935160754 -0.815722378237797 370 -0.797680551931842 -0.795775567929993 372 -0.778604692951483 -0.776343890131004 374 -0.779129032476597 -0.777326754219921 376 -0.779346794194774 -0.777740892397437 378 -0.778920019411969 -0.776932528966353 380 -0.778514988064127 -0.776177779953733 382 -0.778778868318995 -0.776668123442799 384 -0.779288391967126 -0.777629482872067 386 -0.779243605726329 -0.777544216388523 388 -0.778713905100655 -0.776546929198240 390 -0.778533483739002 -0.776211980207333 392 -0.778992108052142 -0.777068133779837 394 -0.779358802396160 -0.777763830390062 396 -0.779062445978392 -0.777200814525520 398 -0.778563688519616 -0.776267886372619 400 -0.778655267746759 -0.776437804992738 402 -0.779189988352839 -0.777442329807329 404 -0.779323107100639 -0.777695676296472 406 -0.778848247561233 -0.776797901188658 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.31393E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.320 and MAX DIFF: 0.31393E-02 0.68984E-02 Mod.Gauss-Legendre grid of 407 11 x 37 2 -0.753021678524080 -0.756392063460043 4 -0.757734653060091 -0.763333731350974 6 -0.759155991354770 -0.765262549522921 8 -0.756197343690308 -0.761166261838306 10 -0.751026465247619 -0.753167823842710 12 -0.746461077646192 -0.745102271144256 14 -0.743980549249335 -0.740365428345327 16 -0.744151588965062 -0.740697987203773 18 -0.746936160153880 -0.745984433799062 20 -0.751685921669440 -0.754253624964703 22 -0.756753666371790 -0.761960800720570 24 -0.759230688536379 -0.765362027694989 26 -0.757268232210968 -0.762685347266935 28 -0.752352653813958 -0.755331092625576 30 -0.747443079639085 -0.746915445081188 32 -0.744364198435726 -0.741110344902457 34 -0.743851706347922 -0.740114454068930 36 -0.746019544381358 -0.744274445589339 38 -0.771859788214392 -0.774446763405832 40 -0.809524909341387 -0.814783370497233 42 -0.840749326403829 -0.840988393454105 44 -0.832590053552635 -0.834392370309943 46 -0.793892644348229 -0.799909064872438 48 -0.762009850601076 -0.760719554585255 50 -0.744165130161796 -0.735552915535384 52 -0.738135279905512 -0.728269518443161 54 -0.745812492871762 -0.737690038185447 56 -0.765047968559600 -0.765084954598442 58 -0.799026699280756 -0.805002980956896 60 -0.835921067227788 -0.837098207842808 62 -0.838656730137889 -0.839306418747288 64 -0.804267610524160 -0.809979050511057 66 -0.768322198380758 -0.769670004771443 68 -0.747632619232708 -0.740116678801680 70 -0.738358831450677 -0.728523296301152 72 -0.742698554528961 -0.733700947758271 74 -0.759181456568484 -0.756596931026176 76 -0.821128988742075 -0.827537362242004 78 -0.908887758940711 -0.905045304596166 80 -0.933317272968085 -0.929644157356891 82 -0.880117356805085 -0.878947845153401 84 -0.791817033627677 -0.797842478227624 86 -0.746961681995997 -0.743229229035120 88 -0.721372006590474 -0.725776689854792 90 -0.723499623098420 -0.726616077835475 92 -0.751189341484211 -0.747735476111642 94 -0.800569906924617 -0.807370550206059 96 -0.890728683541579 -0.888321081763347 98 -0.934529260738749 -0.930947119553688 100 -0.900361896162065 -0.897064502748849 102 -0.810367721944715 -0.817302502779791 104 -0.755668589938047 -0.752899050043813 106 -0.726045065643714 -0.727740258383313 108 -0.719722074318255 -0.725183281224396 110 -0.742956412775275 -0.739349012824563 112 -0.776371303138563 -0.779601332283540 114 -0.878161257800477 -0.875438455919096 116 -0.949750500771961 -0.949217671266492 118 -0.933600789818411 -0.930000106665291 120 -0.833612473124187 -0.837092885254499 122 -0.757877653360443 -0.754466862503086 124 -0.725081736699482 -0.726029442270575 126 -0.710116234971050 -0.724723421900402 128 -0.728684466989831 -0.727181132904507 130 -0.763252378834624 -0.761902449278193 132 -0.848541653688899 -0.849889425229158 134 -0.940393715352360 -0.937835336737099 136 -0.945763787608692 -0.944279641954335 138 -0.863568195290522 -0.862734785683186 140 -0.769318509557330 -0.770291539207507 142 -0.732399231857169 -0.728844477838840 144 -0.710689605878029 -0.724690462407361 146 -0.721664495446086 -0.725290459938193 148 -0.752981440872499 -0.747993164298453 150 -0.781127683991882 -0.787904501707448 152 -0.861679799527739 -0.860210834690025 154 -0.886640106484236 -0.884767870581282 156 -0.833534428872206 -0.834868434881948 158 -0.759722055929842 -0.763515544158118 160 -0.741493647173645 -0.731189817633562 162 -0.737455363990838 -0.733527579754470 164 -0.737725975999944 -0.732800695163785 166 -0.742463340962508 -0.732586048733228 168 -0.765564827378929 -0.771040449274051 170 -0.843749440001409 -0.843876239655484 172 -0.887901998594819 -0.886084388571861 174 -0.853192500057672 -0.852376196286543 176 -0.772712865752183 -0.779203221565751 178 -0.743611931475348 -0.734654287585827 180 -0.738052989121104 -0.732020981802580 182 -0.737245612199049 -0.734134558199816 184 -0.740672534991660 -0.730387757131916 186 -0.742598759369599 -0.744794420709415 188 -0.760548956156021 -0.762240181009109 190 -0.782629048780443 -0.787036861397724 192 -0.776747985129919 -0.780039394143211 194 -0.750599317627749 -0.752294271168596 196 -0.745646463803771 -0.747601093914643 198 -0.770897259167799 -0.773368706573610 200 -0.784169031552927 -0.788919287476612 202 -0.767574219868036 -0.769704044882952 204 -0.743977901879838 -0.746056957415104 206 -0.753690117519361 -0.755308297758262 208 -0.779143496077192 -0.782853516486066 210 -0.781116619441048 -0.785208589289802 212 -0.757044438487474 -0.758655700600153 214 -0.742947318421773 -0.745112341385591 216 -0.764093387726978 -0.765958620010013 218 -0.783652664225048 -0.788285736750016 220 -0.773979137905677 -0.776847179437380 222 -0.747883509705777 -0.749700328888517 224 -0.744987628268769 -0.737458775628943 226 -0.738434923872310 -0.731267951528259 228 -0.737102013185371 -0.734569249930269 230 -0.739976501527936 -0.730091523812113 232 -0.751531801589221 -0.750673798730381 234 -0.811829020303759 -0.815984054522128 236 -0.880340194958129 -0.878315221301111 238 -0.875319782934556 -0.873306382088675 240 -0.800991454068264 -0.806435303411863 242 -0.748793594688563 -0.745449483488653 244 -0.739383983753838 -0.730205612239690 246 -0.737028984387025 -0.734795729666664 248 -0.738875333566580 -0.730630852000077 250 -0.746671962601501 -0.741047418917590 252 -0.790644349683828 -0.797026474482319 254 -0.869083196815954 -0.867232367411746 256 -0.884117836051513 -0.882160956093062 258 -0.822792846633786 -0.825516031810576 260 -0.776371303138563 -0.779601332283540 262 -0.736199073093084 -0.731117100073806 264 -0.711836522078539 -0.724643321347792 266 -0.718535561477573 -0.724867715031443 268 -0.748435231265635 -0.742466565053226 270 -0.806243373389072 -0.812353933304582 272 -0.915619902123091 -0.910732184064503 274 -0.953700481930883 -0.954247025171551 276 -0.904435878586955 -0.899633530720488 278 -0.794661514506819 -0.800727108844605 280 -0.744162586537833 -0.737850973996997 282 -0.715801423970722 -0.724670835336519 284 -0.713549506475430 -0.724618885904267 286 -0.740103577575669 -0.734091443028619 288 -0.784733865252476 -0.789774054976993 290 -0.891886917538491 -0.887804008198872 292 -0.952387976154188 -0.952560342857420 294 -0.925348864174659 -0.920912758222989 296 -0.819344532774711 -0.824525568663431 298 -0.760437554497750 -0.758740160388952 300 -0.728941185493952 -0.729194737065638 302 -0.718596428144758 -0.724805301298064 304 -0.739151459918066 -0.736054504909017 306 -0.777226710059272 -0.780329078758210 308 -0.856795667076508 -0.858870467345772 310 -0.927235220295212 -0.923236125482899 312 -0.922349515610585 -0.918235841417239 314 -0.844658524849357 -0.848450095084852 316 -0.771106380380465 -0.772469935711726 318 -0.735537061093172 -0.733298610941586 320 -0.718026006289448 -0.724621684003788 322 -0.732122800612410 -0.731029841804314 324 -0.765553456583478 -0.765266132987717 326 -0.832655915612172 -0.837961398542008 328 -0.916229574782223 -0.912139725131170 330 -0.930888564655953 -0.927059689140375 332 -0.868720246794861 -0.869083672700717 334 -0.771859788214392 -0.774446763405832 336 -0.749618570764732 -0.742835549996467 338 -0.738803898477088 -0.729032439864343 340 -0.741421170641404 -0.732128721207407 342 -0.756540719874032 -0.752735467724505 344 -0.784234833451434 -0.789577713205978 346 -0.824396006322141 -0.827631871104749 348 -0.842876510120420 -0.842692799128967 350 -0.819690001888336 -0.823661889616025 352 -0.779809215777416 -0.784440022468522 354 -0.754071791898373 -0.749148999186682 356 -0.740341256758822 -0.730830350296175 358 -0.739466556054692 -0.729800015105303 360 -0.751765475538090 -0.745847113337108 362 -0.775684098091809 -0.779382528183355 364 -0.814699680468300 -0.819361996933875 366 -0.842163632283768 -0.842122154627613 368 -0.828724093809584 -0.831223576481559 370 -0.788942310473232 -0.794750256703397 372 -0.747979920932851 -0.747889378163142 374 -0.744617611978103 -0.741600259716659 376 -0.743765540001649 -0.739946398825896 378 -0.745613101636914 -0.743505992664624 380 -0.749746927615455 -0.751003332843710 382 -0.754986020784889 -0.759394437543693 384 -0.758787833946237 -0.764769552275189 386 -0.758499586580881 -0.764380382744837 388 -0.754344407851678 -0.758431810826919 390 -0.749134454653295 -0.749940238173950 392 -0.745243143671012 -0.742801485401890 394 -0.743722374893276 -0.739862149793354 396 -0.744910933633794 -0.742165029109163 398 -0.748544526996299 -0.748899888093737 400 -0.753687551830804 -0.757428349100750 402 -0.758146927317417 -0.763900379852169 404 -0.759007668528533 -0.765064474115455 406 -0.755605889603571 -0.760308425973943 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.50444E-02 ATOM 2 LARGEST SIGMA AT R(781)= 2.050 and MAX DIFF: 0.50444E-02 0.14607E-01 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.85126E+00 0.00000E+00 -0.85126E+00 0.00000E+00 0 0 1 0.60261E-16 0.46647E-16 0.60261E-16 0.46647E-16 0 0 2 0.20131E-01 -0.53069E-16 0.20131E-01 -0.53069E-16 0 0 3 0.17443E-15 0.77132E-16 0.17443E-15 0.77132E-16 0 0 4 0.72910E-03 -0.37886E-16 0.72910E-03 -0.37886E-16 0 0 5 0.24572E-16 -0.76391E-16 0.24572E-16 -0.76391E-16 0 0 6 -0.14927E-02 -0.75079E-17 -0.14927E-02 -0.75079E-17 0 0 7 -0.88993E-16 0.26183E-16 -0.88993E-16 0.26183E-16 0 0 8 -0.71385E-03 -0.28963E-16 -0.71385E-03 -0.28963E-16 0 0 9 -0.69509E-16 0.10358E-16 -0.69509E-16 0.10358E-16 0 0 10 -0.66124E-03 -0.45575E-16 -0.66124E-03 -0.45575E-16 0 0 11 0.57897E-16 0.11462E-17 0.57897E-16 0.11462E-17 0 0 12 -0.45029E-03 0.94980E-16 -0.45029E-03 0.94980E-16 0 0 13 0.10935E-15 -0.43888E-16 0.10935E-15 -0.43888E-16 0 0 14 -0.31395E-03 0.52403E-16 -0.31395E-03 0.52403E-16 0 0 15 -0.46014E-16 -0.44617E-16 -0.46014E-16 -0.44617E-16 0 0 16 -0.21046E-03 0.78874E-17 -0.21046E-03 0.78874E-17 0 0 17 -0.88845E-16 0.11610E-15 -0.88845E-16 0.11610E-15 0 0 18 -0.13522E-03 -0.10846E-15 -0.13522E-03 -0.10846E-15 0 0 19 -0.35486E-16 0.74750E-16 -0.35486E-16 0.74750E-16 0 0 20 -0.87683E-04 -0.42649E-16 -0.87683E-04 -0.42649E-16 0 0 21 0.85246E-16 -0.34091E-16 0.85246E-16 -0.34091E-16 0 0 22 -0.54621E-04 0.13476E-15 -0.54621E-04 0.13476E-15 0 0 23 0.14150E-15 -0.10840E-15 0.14150E-15 -0.10840E-15 0 0 24 -0.34192E-04 0.73938E-16 -0.34192E-04 0.73938E-16 0 0 25 -0.52852E-16 -0.69233E-16 -0.52852E-16 -0.69233E-16 0 0 26 -0.20951E-04 -0.51681E-16 -0.20951E-04 -0.51681E-16 0 0 27 -0.49251E-16 0.16590E-15 -0.49251E-16 0.16590E-15 0 0 28 -0.12796E-04 -0.15873E-15 -0.12796E-04 -0.15873E-15 0 0 29 -0.12045E-16 0.10839E-15 -0.12045E-16 0.10839E-15 0 0 30 -0.77549E-05 -0.91435E-17 -0.77549E-05 -0.91435E-17 0 0 31 0.69278E-16 -0.73349E-16 0.69278E-16 -0.73349E-16 0 0 32 -0.46940E-05 0.22901E-15 -0.46940E-05 0.22901E-15 0 0 33 0.10044E-15 -0.16094E-15 0.10044E-15 -0.16094E-15 0 0 34 -0.28745E-05 0.87281E-16 -0.28745E-05 0.87281E-16 0 0 35 -0.10334E-15 -0.15311E-17 -0.10334E-15 -0.15311E-17 0 0 36 -0.18307E-05 -0.23195E-15 -0.18307E-05 -0.23195E-15 0 0 37 0.39306E-16 0.22216E-15 0.39306E-16 0.22216E-15 0 0 38 -0.12985E-05 0.16158E-16 -0.12985E-05 0.16158E-16 0 0 39 0.39314E-16 0.10847E-15 0.39314E-16 0.10847E-15 0 0 40 -0.11352E-05 -0.24318E-19 -0.11352E-05 -0.24318E-19 0 0 41 0.39314E-16 -0.10847E-15 0.39314E-16 -0.10847E-15 0 0 42 -0.12985E-05 -0.15543E-16 -0.12985E-05 -0.15543E-16 0 0 43 0.39306E-16 -0.22216E-15 0.39306E-16 -0.22216E-15 0 0 44 -0.18307E-05 0.23199E-15 -0.18307E-05 0.23199E-15 0 0 45 -0.10334E-15 0.15311E-17 -0.10334E-15 0.15311E-17 0 0 46 -0.28745E-05 -0.87437E-16 -0.28745E-05 -0.87437E-16 0 0 47 0.10044E-15 0.16094E-15 0.10044E-15 0.16094E-15 0 0 48 -0.46940E-05 -0.22901E-15 -0.46940E-05 -0.22901E-15 0 0 49 0.69278E-16 0.73349E-16 0.69278E-16 0.73349E-16 0 0 50 -0.77549E-05 0.10365E-16 -0.77549E-05 0.10365E-16 0 0 51 -0.12045E-16 -0.10839E-15 -0.12045E-16 -0.10839E-15 0 0 52 -0.12796E-04 0.15870E-15 -0.12796E-04 0.15870E-15 0 0 53 -0.49251E-16 -0.16590E-15 -0.49251E-16 -0.16590E-15 0 0 54 -0.20951E-04 0.52272E-16 -0.20951E-04 0.52272E-16 0 0 55 -0.52852E-16 0.69233E-16 -0.52852E-16 0.69233E-16 0 0 56 -0.34192E-04 -0.73981E-16 -0.34192E-04 -0.73981E-16 0 0 57 0.14150E-15 0.10840E-15 0.14150E-15 0.10840E-15 0 0 58 -0.54621E-04 -0.13501E-15 -0.54621E-04 -0.13501E-15 0 0 59 0.85246E-16 0.34091E-16 0.85246E-16 0.34091E-16 0 0 60 -0.87683E-04 0.42599E-16 -0.87683E-04 0.42599E-16 0 0 61 -0.35486E-16 -0.74750E-16 -0.35486E-16 -0.74750E-16 0 0 62 -0.13522E-03 0.10842E-15 -0.13522E-03 0.10842E-15 0 0 63 -0.88845E-16 -0.11610E-15 -0.88845E-16 -0.11610E-15 0 0 64 -0.21046E-03 -0.78874E-17 -0.21046E-03 -0.78874E-17 0 0 65 -0.46014E-16 0.44617E-16 -0.46014E-16 0.44617E-16 0 0 66 -0.31395E-03 -0.51583E-16 -0.31395E-03 -0.51583E-16 0 0 67 0.10935E-15 0.43888E-16 0.10935E-15 0.43888E-16 0 0 68 -0.45029E-03 -0.94902E-16 -0.45029E-03 -0.94902E-16 0 0 69 0.57897E-16 -0.11462E-17 0.57897E-16 -0.11462E-17 0 0 70 -0.66124E-03 0.46342E-16 -0.66124E-03 0.46342E-16 0 0 71 -0.69509E-16 -0.10358E-16 -0.69509E-16 -0.10358E-16 0 0 72 -0.71385E-03 0.29030E-16 -0.71385E-03 0.29030E-16 0 0 73 -0.88993E-16 -0.26183E-16 -0.88993E-16 -0.26183E-16 0 0 74 -0.14927E-02 0.80004E-17 -0.14927E-02 0.80004E-17 0 0 75 0.24572E-16 0.76391E-16 0.24572E-16 0.76391E-16 0 0 76 0.72910E-03 0.37849E-16 0.72910E-03 0.37849E-16 0 0 77 0.17443E-15 -0.77132E-16 0.17443E-15 -0.77132E-16 0 0 78 0.20131E-01 0.48997E-16 0.20131E-01 0.48997E-16 0 0 79 0.60261E-16 -0.46647E-16 0.60261E-16 -0.46647E-16 v-mean, v0,u0 (0.150992246303223,-3.980987425807583E-017) (4.858091029022293E-003,-3.980987425807583E-017) (137.283320678514,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Am L= 0 :-11114.258322 56131.968192 SPHERE CHARGE L= 4 : -0.000392 -0.002466 SPHERE CHARGE L= 6 : 0.000074 -0.000688 SPHERE CHARGE TOTAL= -11114.258640 SPHERE= 2 O L= 0 : -38.400184 88.050665 SPHERE CHARGE L= 4 : 0.000752 0.000559 SPHERE CHARGE L= 6 : 0.000060 -0.000032 SPHERE CHARGE L= 3 : 0.005484 0.007440 SPHERE CHARGE TOTAL= -38.393888 SPHERE= 3 O L= 0 : -38.400184 88.050665 SPHERE CHARGE L= 4 : 0.000752 0.000559 SPHERE CHARGE L= 6 : 0.000060 -0.000032 SPHERE CHARGE L= 3 : 0.005484 0.007440 SPHERE CHARGE TOTAL= -38.393888 PLANE WAVE CONTRIBUTION TOTAL= -0.333467 2. CONSTANT TERMS (H) SPHERE 1 Am = -86.424051 SPHERE 2 O = -1.599314 -------------------------------------------------------------------------------- TOTAL VALUE = -11279.403249 (H) :DEN : DENSITY INTEGRALS = -22558.806498 :DEN : DENSITY INTEGRALS = -22558.806498 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.89486 -2.89486 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.64483 -2.89486 -0.74996 v5,v5c,v5x -3.64483 -2.89486 -0.74996 :VZERY:v0,v0c,v0x -0.85126 0.00000 -0.85126 v5,v5c,v5x -0.85126 0.00000 -0.85126 :VZERX:v0,v0c,v0x -0.85126 0.00000 -0.85126 v5,v5c,v5x -0.85126 0.00000 -0.85126 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 2.5 100. PERCENT TIME MULTIPOLMOMENTS: 0.0 1. PERCENT TIME COULOMB POT INT: 0.0 1. PERCENT TIME COULOMB POT RMT: 0.0 0. PERCENT TIME COULOMB POT SPH: 0.0 1. PERCENT TIME XCPOT SPHERES : 1.2 47. PERCENT TIME XCPOT INTERST : 1.1 43. PERCENT TIME TOTAL ENERGY : 0.0 2. PERCENT TIME REAN0, REAN3 : 0.05 0.00 TIME REANALYSE : 0.1 5. PERCENT