Generated using Andrea Dal Corso code (rrkj3) Author: Andrea Dal Corso Generation date: unknown Info: Rh LDA 4d8 5s1 RRKJ3 US 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.40000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5P 2 1 0.00 2.50000000000 2.50000000000 0.00000000000 4D 3 2 8.00 1.80000000000 2.20000000000 0.00000000000 4D 3 2 0.00 1.80000000000 2.20000000000 0.00000000000 5S 1 0 1.00 2.40000000000 2.40000000000 0.00000000000 0 Version Number Rh Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 9.00000000000 Z valence -43.27061975200 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 1191 Number of points in mesh 2 3 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4D 2 8.00 5S 0 1.00 4.07014197527E-04 4.11104758218E-04 4.15236429727E-04 4.19409625226E-04 4.23624762036E-04 4.27882261675E-04 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2.08516212082E-05 2.14866103268E-05 2.21409555634E-05 2.28152204832E-05 2.35100149528E-05 2.42259720074E-05 2.49637350661E-05 2.57239670828E-05 2.65073396811E-05 2.73145710294E-05 2.81463900524E-05 2.90035347118E-05 2.98867909463E-05 3.07969336488E-05 3.17348013826E-05 3.27012196956E-05 3.36970830077E-05 3.47232603310E-05 3.57806893382E-05 3.68703280994E-05 3.79931304551E-05 3.91501433594E-05 4.03423808154E-05 4.15709203768E-05 4.28368839092E-05 4.41413884381E-05 4.54856127156E-05 4.68707906440E-05 4.82981399409E-05 4.97689598259E-05 5.12845584528E-05 5.28463202090E-05 5.44556296488E-05 5.61139572203E-05 5.78227785565E-05 5.95836340357E-05 6.13981210692E-05 6.32678446219E-05 6.51945061395E-05 6.71798581285E-05 6.92256436643E-05 7.13337415236E-05 7.35060206420E-05 7.57444609069E-05 7.80510407505E-05 8.04278941998E-05 8.28771029136E-05 8.54009096865E-05 8.80015441837E-05 9.06813759440E-05 9.34428177994E-05 9.62883503749E-05 9.92205115568E-05 1.02241990743E-04 1.05355440026E-04 1.08563733317E-04 1.11869682206E-04 1.15276319455E-04 1.18786674008E-04 1.22403940951E-04 1.26131342210E-04 1.29972233638E-04 1.33930080742E-04 1.38008457755E-04 1.42211003424E-04 1.46541520499E-04 1.51003902908E-04 1.55602146430E-04 1.60340420871E-04 1.65222962683E-04 1.70254169267E-04 1.75438575939E-04 1.80780844910E-04 1.86285759962E-04 1.91958291357E-04 1.97803557426E-04 2.03826803225E-04 2.10033436091E-04 2.16429050461E-04 2.23019390375E-04 2.29810397941E-04 2.36808156935E-04 2.44019014467E-04 2.51449402640E-04 2.59106005176E-04 2.66995758544E-04 2.75125722608E-04 2.83503188598E-04 2.92135766010E-04 3.01031132912E-04 3.10197363270E-04 3.19642621254E-04 3.29375487906E-04 3.39404654214E-04 3.49739186275E-04 3.60388332560E-04 3.71361689034E-04 3.82669166077E-04 3.94320856876E-04 4.06327289415E-04 4.18699329905E-04 4.31447191993E-04 4.44591082321E-04 4.58058068722E-04 4.72685954459E-04 4.83726342803E-04 5.09577406357E-04 5.06492736992E-04 5.34199465495E-04 5.52713346529E-04 5.63735360768E-04 5.83568612132E-04 5.92367853165E-04 6.25456264698E-04 6.37949372951E-04 6.45335074850E-04 6.88369063359E-04 6.96109011405E-04 7.18136552320E-04 7.38372483047E-04 7.65707863862E-04 7.82926090671E-04 8.03659243795E-04 8.42113529810E-04 8.65090750503E-04 8.79682035727E-04 9.08432988831E-04 9.52763450122E-04 9.62234547529E-04 9.99975388664E-04 1.03185644016E-03 1.05406184057E-03 1.09757144169E-03 1.13616723159E-03 1.14358704558E-03 1.20596766084E-03 1.23407801472E-03 1.26613710763E-03 1.30762261253E-03 1.35274835480E-03 1.38386739838E-03 1.43756966543E-03 1.47333439072E-03 1.51948530677E-03 1.56689595900E-03 1.61657402912E-03 1.66098798184E-03 1.71220514603E-03 1.77090633277E-03 1.81925877264E-03 1.87535760520E-03 1.92800049416E-03 1.99360986769E-03 2.06453078162E-03 2.09299995146E-03 2.19527865802E-03 2.23915654803E-03 2.30769361750E-03 2.39861604301E-03 2.44290333815E-03 2.53345771335E-03 2.61515165080E-03 2.68188308852E-03 2.77024640892E-03 2.85653687400E-03 2.93351211170E-03 3.03840605549E-03 3.11027755122E-03 3.22420917325E-03 3.31871793388E-03 3.41144514690E-03 3.52189108586E-03 3.62848062134E-03 3.74256463768E-03 3.83747999208E-03 3.97786831949E-03 4.09185356442E-03 4.20123754030E-03 4.35132461024E-03 4.46852235884E-03 4.60955547374E-03 4.75713860791E-03 4.88825428016E-03 5.04056619883E-03 5.20974777435E-03 5.34340411199E-03 5.51387621950E-03 5.70133406075E-03 5.84699570610E-03 6.04196083028E-03 6.21723877381E-03 6.41167585161E-03 6.60115788463E-03 6.81147486957E-03 7.01237916246E-03 7.22213953505E-03 7.44458427094E-03 7.67708845459E-03 7.90153485415E-03 8.14768588667E-03 8.39282211618E-03 8.64274442001E-03 8.92348117205E-03 9.17106565713E-03 9.46785708318E-03 9.75126135574E-03 1.00406963424E-02 1.03528043181E-02 1.06650596717E-02 1.09943635716E-02 1.13202808185E-02 1.16707445548E-02 1.20194940480E-02 1.23916387494E-02 1.27664893702E-02 1.31506724540E-02 1.35554057463E-02 1.39610798027E-02 1.43904805912E-02 1.48268488445E-02 1.52766008290E-02 1.57411118704E-02 1.62194853023E-02 1.67121177888E-02 1.72190424839E-02 1.77420261381E-02 1.82839194204E-02 1.88359845248E-02 1.94090485142E-02 1.99988909941E-02 2.06074905667E-02 2.12301627188E-02 2.18764980133E-02 2.25420911647E-02 2.32273044838E-02 2.39275245639E-02 2.46581145443E-02 2.54057364737E-02 2.61774146235E-02 2.69706483237E-02 2.77910734879E-02 2.86315522155E-02 2.95048575233E-02 3.03964648135E-02 3.13212740851E-02 3.22697212717E-02 3.32500206503E-02 3.42575683302E-02 3.52966543058E-02 3.63687824993E-02 3.74712699134E-02 3.86076813685E-02 3.97769323799E-02 4.09853780038E-02 4.22265003120E-02 4.35066582380E-02 4.48267425566E-02 4.61833426097E-02 4.75847949618E-02 4.90266118358E-02 5.05112022402E-02 5.20429822698E-02 5.36180534551E-02 5.52439938974E-02 5.69158409025E-02 5.86408369102E-02 6.04153621246E-02 6.22454114143E-02 6.41286781736E-02 6.60721016652E-02 6.80696475052E-02 7.01316033295E-02 7.22526658410E-02 7.44386956418E-02 7.66908634339E-02 7.90111171538E-02 8.13997862518E-02 8.38620615029E-02 8.63970309383E-02 8.90090847221E-02 9.16993057652E-02 9.44708762581E-02 9.73250699117E-02 1.00265813116E-01 1.03294311880E-01 1.06413961441E-01 1.09627601110E-01 1.12936838113E-01 1.16346862916E-01 1.19857281518E-01 1.23474589362E-01 1.27199617274E-01 1.31036369626E-01 1.34988211895E-01 1.39058131302E-01 1.43250559203E-01 1.47567595642E-01 1.52014455458E-01 1.56593709630E-01 1.61310854008E-01 1.66168144702E-01 1.71170498308E-01 1.76323163308E-01 1.81628304305E-01 1.87092903264E-01 1.92719912435E-01 1.98514879000E-01 2.04482540233E-01 2.10627619953E-01 2.16956266545E-01 2.23472485549E-01 2.30183607623E-01 2.37093208451E-01 2.44208611710E-01 2.51535050652E-01 2.59079706254E-01 2.66847376720E-01 2.74845743518E-01 2.83081169130E-01 2.91560498005E-01 3.00290792852E-01 3.09279536396E-01 3.18533887132E-01 3.28061556847E-01 3.37870998424E-01 3.47969749269E-01 3.58366029804E-01 3.69069198430E-01 3.80087324269E-01 3.91429735947E-01 4.03105768193E-01 4.15125062255E-01 4.27497108250E-01 4.40232225812E-01 4.53341017747E-01 4.66833531866E-01 4.80721268394E-01 4.95015019227E-01 5.09726636228E-01 5.24867759425E-01 5.40450573591E-01 5.56487626024E-01 5.72991531412E-01 5.89975727997E-01 6.07453443376E-01 6.25438569159E-01 6.43945436945E-01 6.62988418502E-01 6.82582662201E-01 7.02743300814E-01 7.23486269698E-01 7.44827517030E-01 7.66783715451E-01 7.89371813141E-01 8.12609061495E-01 8.36513529689E-01 8.61103229501E-01 8.86397151980E-01 9.12414233483E-01 9.39174370898E-01 9.66697542681E-01 9.95004471480E-01 1.02411625628E+00 1.05405461531E+00 1.08484159126E+00 1.11649995663E+00 1.14905290134E+00 1.18252424903E+00 1.21693818354E+00 1.25231969413E+00 1.28869427336E+00 1.32608776806E+00 1.36452690933E+00 1.40403890253E+00 1.44465149241E+00 1.48639305161E+00 1.52929271442E+00 1.57338003550E+00 1.61868527549E+00 1.66523933148E+00 1.71307385874E+00 1.76222081106E+00 1.81271320531E+00 1.86458445347E+00 1.91786862512E+00 1.97260059548E+00 2.02881579303E+00 2.08655022683E+00 2.14584082303E+00 2.20672484735E+00 2.26924047180E+00 2.33342637867E+00 2.39932203104E+00 2.46696735767E+00 2.53640305529E+00 2.60767052777E+00 2.68081154479E+00 2.75586876179E+00 2.83288527253E+00 2.91190477894E+00 2.99297165096E+00 3.07613067570E+00 3.16142724438E+00 3.24890729706E+00 3.33861720143E+00 3.43060376205E+00 3.52491434694E+00 3.62159656257E+00 3.72069850033E+00 3.82226854762E+00 3.92635534594E+00 4.03300784121E+00 4.14227512509E+00 4.25420647694E+00 4.36885124548E+00 4.48625881179E+00 4.60647853554E+00 4.72955970048E+00 4.85555136702E+00 4.98450239448E+00 5.11646131571E+00 5.25147621269E+00 5.38959468805E+00 5.53086373751E+00 5.67532964407E+00 5.82303783962E+00 5.97403286561E+00 6.12835816919E+00 6.28605600478E+00 6.44716730558E+00 6.61173152202E+00 6.77978645553E+00 6.95136814718E+00 7.12651063508E+00 7.30524582867E+00 7.48760332324E+00 7.67361014844E+00 7.86329061519E+00 8.05666608607E+00 8.25375472053E+00 8.45457128277E+00 8.65912684307E+00 8.86742856726E+00 9.07947941646E+00 9.29527785476E+00 9.51481759636E+00 9.73808726509E+00 9.96507008690E+00 1.01957435635E+01 1.04300791257E+01 1.06680417813E+01 1.09095897476E+01 1.11546740730E+01 1.14032382309E+01 1.16552177475E+01 1.19105397356E+01 1.21691225182E+01 1.24308751364E+01 1.26956969397E+01 1.29634770831E+01 1.32340940781E+01 1.35074152898E+01 1.37832964431E+01 1.40615811254E+01 1.43421002496E+01 1.46246715623E+01 1.49090990803E+01 1.51951725870E+01 1.54826670703E+01 1.57713421940E+01 1.60609417514E+01 1.63511931185E+01 1.66418067289E+01 1.69324755165E+01 1.72228744160E+01 1.75126598214E+01 1.78014690976E+01 1.80889200806E+01 1.83746106169E+01 1.86581181120E+01 1.89389991044E+01 1.92167888873E+01 1.94910011430E+01 1.97611276322E+01 2.00266379221E+01 2.02869791679E+01 2.05415759432E+01 2.07898301453E+01 2.10311209525E+01 2.12648048722E+01 2.14902158571E+01 2.17066655259E+01 2.19134434625E+01 2.21098176430E+01 2.22950349564E+01 2.24683218612E+01 2.26288851660E+01 2.27759129562E+01 2.29085756708E+01 2.30260273310E+01 2.31274069537E+01 2.32118401328E+01 2.32784408147E+01 2.33263132786E+01 2.33545543155E+01 2.33622556420E+01 2.33485065331E+01 2.33123966964E+01 2.32530193958E+01 2.31694748278E+01 2.30608737662E+01 2.29263414721E+01 2.27650218771E+01 2.25760820519E+01 2.23587169580E+01 2.21121544713E+01 2.18356607079E+01 2.15285456125E+01 2.11901688353E+01 2.08199458737E+01 2.04173544679E+01 1.99819412537E+01 1.95133286306E+01 1.90112218535E+01 1.84754162955E+01 1.79058048828E+01 1.73023856431E+01 1.66652693500E+01 1.59946872116E+01 1.52909985575E+01 1.45546984733E+01 1.37864253289E+01 1.29869681281E+01 1.21572736153E+01 1.12984530688E+01 1.04117886853E+01 9.49873949514E+00 8.56094667936E+00 7.60023822800E+00 6.61863281407E+00 5.61834277639E+00 4.60177611970E+00 3.57153738523E+00 2.53042730279E+00 1.48144108791E+00 4.27765265184E-01 -6.27227101481E-01 -1.67998289435E+00 -2.72677725950E+00 -3.76372387713E+00 -4.78678728503E+00 -5.79179736932E+00 -6.77446611145E+00 -7.73040667505E+00 -8.65515491302E+00 -9.54419335384E+00 -1.03929777053E+01 -1.11969659208E+01 -1.19516498185E+01 -1.26525892656E+01 -1.32954488877E+01 -1.38760372440E+01 -1.43903484105E+01 -1.48346058530E+01 -1.52053084728E+01 -1.54992786645E+01 -1.57137122104E+01 -1.58462297948E+01 -1.58949298974E+01 -1.58584428004E+01 -1.57359853977E+01 -1.55274164701E+01 -1.52332920562E+01 -1.48549205066E+01 -1.43944167630E+01 -1.38547553769E+01 -1.32398217089E+01 -1.25544607279E+01 -1.18045227286E+01 -1.09969052781E+01 -1.01395905716E+01 -9.24167735082E+00 -8.31340643461E+00 -7.36617883327E+00 -6.41256533078E+00 -5.46630635643E+00 -4.54230086548E+00 -3.65658291367E+00 -2.82628456583E+00 -2.06958377969E+00 -1.40563581243E+00 -8.54488383326E-01 -4.36965175548E-01 -1.74657360472E-01 -8.86530710332E-02 -2.10362087070E-01 -4.74183562781E-01 -3.74929604312E-01 -2.34910311882E-01 -1.38072281013E-01 -7.13401690962E-02 -3.03861794546E-02 -9.22662243421E-03 -1.44520897669E-03 -3.40081234050E-04 -3.35439099344E-04 -3.30754370178E-04 -3.26035745502E-04 -3.21290484107E-04 -3.16525215346E-04 4 Number of nonzero Dij 1 1 2.09986926574E-02 2 2 -3.28082388710E+00 2 3 3.17824069192E+00 3 3 -3.08913609880E+00 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1 1 i j (l(j)) -2.58967196680E-19 Q_int 1.89979124001E-32 2.17828885230E-32 -1.61478201491E-32 1.21547560930E-32 -1.81675847852E-32 3.17392802213E-33 -1.73791474194E-32 7.74851850804E-34 1.47185627980E-32 2.24761053379E-32 -1.60530013619E-32 2.36127396993E-32 -1.82389373646E-32 5.45000877139E-33 -1.35040696635E-31 -2.83158692294E-32 -3.17816461318E-32 3.97507508747E-32 1.59337424527E-32 4.79330379285E-33 7.69616669429E-33 3.07974530576E-32 3.07818993566E-32 -2.13105840030E-31 4.23702758599E-32 4.02678354914E-32 -1.75218934356E-31 -3.78072389377E-33 -1.66019209703E-31 3.11384220805E-32 -9.14421778410E-33 -6.74119490924E-33 2.41262178772E-32 -1.69598828277E-32 -5.96025340557E-32 3.90814269289E-32 -4.14211819448E-33 4.22222407204E-32 -8.67693792969E-32 -3.59491886163E-32 -8.24154292175E-32 -3.51513864816E-32 9.52815956538E-32 -9.44302852693E-32 3.96885593051E-32 -7.29467248197E-32 -8.24989556385E-32 -7.21222358030E-32 -3.00324097010E-32 7.08969963398E-32 -3.13208906979E-32 -5.94092444949E-32 1.79196679598E-31 9.93658182360E-32 -6.22330920481E-32 -1.28638607486E-31 -1.74977294553E-31 -1.04907712638E-31 2.27423413816E-32 -7.99915269915E-32 -1.55650413767E-31 -1.78819011244E-31 -3.98362113250E-32 -1.22524796921E-31 1.65324629939E-31 -8.25200395822E-31 -5.62667430381E-32 -2.07184580846E-31 -8.45387429182E-32 8.67281376332E-32 1.54905678329E-31 3.81037233465E-31 6.21822861332E-32 -2.15307722833E-31 -1.28138750691E-31 3.17592601508E-31 -1.34512537574E-31 2.40088857381E-31 2.70007969584E-31 -1.38585523541E-31 -2.15142860695E-31 -2.61227549247E-31 3.29572106597E-32 -2.31687710753E-31 -6.91313505759E-31 -1.12735120842E-32 8.14330538100E-32 6.20747497853E-31 2.56285335161E-31 -2.52634786164E-31 3.01275728213E-32 -6.27107886040E-31 1.14106771591E-31 3.05564970408E-31 -1.08636913334E-31 -6.48245391845E-32 -5.04863820055E-31 -4.16038523640E-31 5.00804861840E-31 3.36601181910E-31 2.86962665009E-31 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6.19329393328E-30 -3.59630990040E-29 -7.90511521893E-30 4.41317037488E-29 -1.17268203497E-29 6.51254605875E-32 3.15254346203E-29 -1.16194371383E-29 3.69958469510E-29 -1.01549285821E-29 -3.75810810387E-29 9.94866857322E-30 5.74947116652E-29 -3.78031115299E-29 -9.61194591822E-30 -3.43592893558E-31 -1.15165173129E-29 8.33175484173E-30 2.93399970029E-30 -7.70770466332E-30 1.87694806396E-29 1.99497928936E-29 2.31461891240E-29 -1.21345725445E-29 -2.33501310148E-29 8.79981841515E-30 -1.25301644405E-29 -1.84005702147E-29 2.08401310227E-29 1.64440373208E-29 -4.32543061845E-30 -1.07293689705E-30 -1.12231664201E-29 2.96087550766E-29 -3.12032338566E-29 9.94224113231E-30 -2.33379020193E-30 2.29395408449E-30 2.76221785016E-29 -4.44606264556E-29 -2.81641994748E-29 -4.44630310414E-29 -3.84258629392E-29 -1.33512901402E-28 -1.69093695512E-28 -1.78148369268E-29 1.37410834383E-29 -4.74378503387E-29 -9.61487559541E-30 4.32930598037E-29 8.02654670092E-29 4.87623682014E-29 -3.73031988454E-29 1.45216970794E-29 -9.49727303440E-29 7.40711940863E-29 -1.34318713267E-29 -9.70070047265E-29 6.99538919680E-29 4.66022251111E-30 -8.31897949830E-29 6.80339760505E-29 -5.04310370381E-30 4.67676008681E-29 3.80279306063E-30 1.06064957551E-29 9.45460914973E-30 6.58350218183E-29 1.40130508043E-28 -1.12501589316E-28 -1.05548132805E-28 -9.46274558721E-29 1.19345298917E-28 1.91440235902E-28 -1.22842585882E-28 -9.06244440511E-29 1.54807304464E-28 -1.90422795303E-28 1.99761554768E-28 1.48757254636E-29 -4.63138787035E-29 1.62115757448E-28 -7.73104750652E-30 -1.38739167793E-28 -1.14620891624E-28 3.45641975492E-28 -2.61210261703E-28 2.94410806164E-28 -1.31467268864E-28 2.58148535852E-28 -6.90435737230E-29 -3.05272303747E-28 8.51924839623E-29 -2.50148264856E-28 1.58999305847E-27 3.28768326913E-28 2.83033495124E-28 2.67104558627E-28 -9.58746851139E-29 -2.09418463973E-27 7.62382314134E-29 1.45216221754E-28 7.63868324035E-28 6.35696745902E-28 6.51253561713E-28 -1.74978583896E-28 -4.72991197810E-29 4.17726175435E-28 -6.73119233598E-28 -1.82946164076E-28 -1.90179925513E-28 -2.23390073737E-27 -4.74312664736E-28 6.84306516124E-28 3.69549368046E-28 -3.21769989332E-28 -1.52289844682E-29 2.59793711728E-27 -3.91980676746E-28 -5.31527628452E-28 -1.30882384179E-27 -1.10183732025E-27 -1.23113983549E-27 -5.78429887027E-28 -5.48588870472E-29 1.05717534783E-27 -1.59354284833E-27 1.11204094557E-28 3.11328925408E-28 4.35751252440E-29 -7.01433133783E-28 6.06781840585E-28 1.23978289378E-27 7.48326834430E-28 1.54836796211E-27 -6.01208376661E-28 -9.22355853270E-27 1.68200654144E-27 2.24819366435E-27 -2.43575094110E-27 -1.13998621057E-26 -1.92631785475E-27 1.51206797424E-27 7.22626393310E-28 2.79119065654E-27 -2.13305823469E-27 -3.16933964695E-28 -1.86967373756E-27 -1.38402991465E-26 -2.74479118902E-27 1.47674116102E-26 -9.50567651900E-28 9.85731151990E-27 2.43277393531E-27 1.75846664161E-27 -6.33851413540E-27 2.95938799903E-27 -3.37040634316E-27 -3.16648291203E-27 -5.16488815265E-27 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