Generated using Andrea Dal Corso code (rrkj3) Author: Andrea Dal Corso Generation date: unknown Info: Rh PBE 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 PW PBE PBE PBE Exchange-Correlation functional 9.00000000000 Z valence -43.71239811700 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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2.19027407194E-05 2.25697536756E-05 2.32570784525E-05 2.39653437963E-05 2.46951617155E-05 2.54472117570E-05 2.62221567778E-05 2.70207091269E-05 2.78435825686E-05 2.86915024909E-05 2.95652615672E-05 3.04656062910E-05 3.13933873402E-05 3.23494114200E-05 3.33345556330E-05 3.43496953209E-05 3.53957590796E-05 3.64736647030E-05 3.75843976072E-05 3.87289549873E-05 3.99083786148E-05 4.11237014827E-05 4.23760375494E-05 4.36665233346E-05 4.49962877371E-05 4.63665630483E-05 4.77785621253E-05 4.92335514603E-05 5.07328576338E-05 5.22778216811E-05 5.38698161732E-05 5.55103076206E-05 5.72007559157E-05 5.89426733770E-05 6.07376338205E-05 6.25872537979E-05 6.44932045350E-05 6.64571848521E-05 6.84809835036E-05 7.05663922310E-05 7.27153213783E-05 7.49296696286E-05 7.72114749028E-05 7.95627356407E-05 8.19856230537E-05 8.44822643760E-05 8.70549537567E-05 8.97059629609E-05 9.24377191256E-05 9.52526398712E-05 9.81532909155E-05 1.01142246965E-04 1.04222244594E-04 1.07396015079E-04 1.10666429570E-04 1.14036430434E-04 1.17509054199E-04 1.21087422012E-04 1.24774738471E-04 1.28574344263E-04 1.32489649658E-04 1.36524147185E-04 1.40681529563E-04 1.44965471071E-04 1.49379895189E-04 1.53928704076E-04 1.58616033226E-04 1.63446092909E-04 1.68423202053E-04 1.73551898824E-04 1.78836712795E-04 1.84282468789E-04 1.89894029362E-04 1.95676460848E-04 2.01634977707E-04 2.07774869009E-04 2.14101760443E-04 2.20621263572E-04 2.27339282259E-04 2.34261847407E-04 2.41395176526E-04 2.48745730881E-04 2.56320060206E-04 2.64125022650E-04 2.72167620872E-04 2.80455083971E-04 2.88994881041E-04 2.97794676179E-04 3.06862407879E-04 3.16206201054E-04 3.25834484637E-04 3.35755916982E-04 3.45979409424E-04 3.56514156716E-04 3.67369654533E-04 3.78555628625E-04 3.90082178309E-04 4.01959647070E-04 4.14198702770E-04 4.26810433180E-04 4.39805742339E-04 4.53200017502E-04 4.66969848375E-04 4.81472793788E-04 4.93356459373E-04 5.18213509592E-04 5.20420876079E-04 5.45712897299E-04 5.51055292213E-04 5.88412793128E-04 5.77200727166E-04 6.22229415585E-04 6.31065659455E-04 6.54168409897E-04 6.62663794159E-04 6.84966412210E-04 7.26614253870E-04 7.15118567159E-04 7.67078710129E-04 7.64723188133E-04 8.13950934161E-04 8.16121418091E-04 8.53160256678E-04 8.82002151469E-04 8.98251657184E-04 9.28280927602E-04 9.68718496478E-04 9.78239684088E-04 1.03191032105E-03 1.03465075929E-03 1.08936428864E-03 1.11193802491E-03 1.15124936240E-03 1.17803454649E-03 1.22563188502E-03 1.25560644929E-03 1.28937543580E-03 1.33771382901E-03 1.37314051033E-03 1.41351126324E-03 1.46938778477E-03 1.49775328104E-03 1.54976309136E-03 1.59637141562E-03 1.65066666662E-03 1.68838242158E-03 1.75268754110E-03 1.79598503316E-03 1.86103705055E-03 1.90648460294E-03 1.97661153312E-03 2.02492254241E-03 2.09161278302E-03 2.15910015954E-03 2.20875493791E-03 2.30456154742E-03 2.35182300179E-03 2.44068557389E-03 2.48995936078E-03 2.57479938001E-03 2.67984107326E-03 2.71917353854E-03 2.83566542695E-03 2.90604976795E-03 2.99908947352E-03 3.08555543696E-03 3.18327427930E-03 3.27647916980E-03 3.38579958431E-03 3.48569508853E-03 3.57537177584E-03 3.70345909837E-03 3.81658767750E-03 3.91310103196E-03 4.05876364238E-03 4.16444498358E-03 4.28332818417E-03 4.43356042901E-03 4.55884340786E-03 4.70639382806E-03 4.83762270036E-03 4.99202604013E-03 5.13092692373E-03 5.30851516992E-03 5.45368435251E-03 5.63241901949E-03 5.78783041960E-03 5.97206686171E-03 6.16360720286E-03 6.33400088183E-03 6.53497465255E-03 6.73366609619E-03 6.93632098155E-03 7.14843593736E-03 7.36905829582E-03 7.58541615158E-03 7.82874854091E-03 8.05075419249E-03 8.30355627841E-03 8.56410256732E-03 8.80749735256E-03 9.08787609408E-03 9.36580652909E-03 9.64091180629E-03 9.94026107189E-03 1.02390512616E-02 1.05518664555E-02 1.08742844503E-02 1.12049701634E-02 1.15437913731E-02 1.18974424994E-02 1.22512930537E-02 1.26307164567E-02 1.30150594633E-02 1.34100862222E-02 1.38112587133E-02 1.42415524809E-02 1.46641824512E-02 1.51164834785E-02 1.55746024428E-02 1.60441559484E-02 1.65371051198E-02 1.70373823887E-02 1.75516028638E-02 1.80891589991E-02 1.86383318954E-02 1.92043132562E-02 1.97845665819E-02 2.03872324238E-02 2.10096369730E-02 2.16437653449E-02 2.23021078667E-02 2.29796417004E-02 2.36794404194E-02 2.43938907884E-02 2.51381442155E-02 2.58982403256E-02 2.66900381919E-02 2.74939778072E-02 2.83331368885E-02 2.91891320193E-02 3.00792017445E-02 3.09887537046E-02 3.19307597239E-02 3.28979063719E-02 3.38993754086E-02 3.49245771680E-02 3.59862371920E-02 3.70763416378E-02 3.82020736096E-02 3.93595889113E-02 4.05543878956E-02 4.17823099223E-02 4.30521774887E-02 4.43556243859E-02 4.57005976572E-02 4.70851111141E-02 4.85139576667E-02 4.99816326953E-02 5.15012084341E-02 5.30556879665E-02 5.46676907666E-02 5.63221319911E-02 5.80283582973E-02 5.97865980367E-02 6.15961325808E-02 6.34621596189E-02 6.53835129608E-02 6.73637159902E-02 6.94015055680E-02 7.15030609503E-02 7.36672269809E-02 7.58952877979E-02 7.81933192703E-02 8.05565413775E-02 8.29955057941E-02 8.55044458505E-02 8.80899851519E-02 9.07535990424E-02 9.34974621140E-02 9.63230124386E-02 9.92342606775E-02 1.02233069668E-01 1.05321468285E-01 1.08502638248E-01 1.11780235043E-01 1.15155053175E-01 1.18632706880E-01 1.22212405667E-01 1.25902584461E-01 1.29700276713E-01 1.33614001226E-01 1.37644221180E-01 1.41795311558E-01 1.46070581771E-01 1.50474272793E-01 1.55009299215E-01 1.59680356614E-01 1.64491062989E-01 1.69445189503E-01 1.74548241096E-01 1.79802714421E-01 1.85215228321E-01 1.90788321904E-01 1.96528237622E-01 2.02439158742E-01 2.08526656348E-01 2.14795162863E-01 2.21250545958E-01 2.27898005322E-01 2.34743597059E-01 2.41792667839E-01 2.49051059436E-01 2.56525923474E-01 2.64221671721E-01 2.72146694924E-01 2.80306727559E-01 2.88708423555E-01 2.97359713842E-01 3.06266534253E-01 3.15437729009E-01 3.24879517557E-01 3.34601255181E-01 3.44609905780E-01 3.54913890755E-01 3.65522587120E-01 3.76443474147E-01 3.87686738851E-01 3.99261048593E-01 4.11175944557E-01 4.23441160593E-01 4.36067011750E-01 4.49063777669E-01 4.62441594540E-01 4.76211992837E-01 4.90385681115E-01 5.04974409107E-01 5.19989734775E-01 5.35444108699E-01 5.51349447036E-01 5.67719096223E-01 5.84565753559E-01 6.01902986216E-01 6.19744664718E-01 6.38104787782E-01 6.56998181116E-01 6.76439465934E-01 6.96444070792E-01 7.17027741921E-01 7.38206647689E-01 7.59997000246E-01 7.82416283262E-01 8.05481218789E-01 8.29210231744E-01 8.53621269411E-01 8.78733208422E-01 9.04564975585E-01 9.31136643619E-01 9.58468147214E-01 9.86580195562E-01 1.01549391943E+00 1.04523107761E+00 1.07581384887E+00 1.10726496763E+00 1.13960770862E+00 1.17286594179E+00 1.20706406768E+00 1.24222702633E+00 1.27838041579E+00 1.31555036340E+00 1.35376355373E+00 1.39304739373E+00 1.43342983437E+00 1.47493947752E+00 1.51760545723E+00 1.56145766582E+00 1.60652664385E+00 1.65284346911E+00 1.70043998867E+00 1.74934870342E+00 1.79960263989E+00 1.85123573100E+00 1.90428243075E+00 1.95877791729E+00 2.01475812693E+00 2.07225944341E+00 2.13131936321E+00 2.19197563134E+00 2.25426703867E+00 2.31823274529E+00 2.38391299826E+00 2.45134830654E+00 2.52058023151E+00 2.59165070498E+00 2.66460263819E+00 2.73947929458E+00 2.81632488522E+00 2.89518402475E+00 2.97610215068E+00 3.05912514922E+00 3.14429968050E+00 3.23167282591E+00 3.32129235658E+00 3.41320653233E+00 3.50746408475E+00 3.60411432469E+00 3.70320696020E+00 3.80479211932E+00 3.90892034770E+00 4.01564255984E+00 4.12500988678E+00 4.23707381047E+00 4.35188601585E+00 4.46949826210E+00 4.58996254535E+00 4.71333072822E+00 4.83965483756E+00 4.96898662794E+00 5.10137781546E+00 5.23687974940E+00 5.37554353460E+00 5.51741977627E+00 5.66255858319E+00 5.81100941866E+00 5.96282101085E+00 6.11804122424E+00 6.27671693196E+00 6.43889392105E+00 6.60461671056E+00 6.77392841267E+00 6.94687061565E+00 7.12348317866E+00 7.30380411016E+00 7.48786930023E+00 7.67571246892E+00 7.86736481969E+00 8.06285495442E+00 8.26220856977E+00 8.46544829474E+00 8.67259339541E+00 8.88365956264E+00 9.09865864626E+00 9.31759835983E+00 9.54048203228E+00 9.76730827781E+00 9.99807070618E+00 1.02327576093E+01 1.04713515925E+01 1.07138292685E+01 1.09601608812E+01 1.12103099217E+01 1.14642327598E+01 1.17218782416E+01 1.19831872648E+01 1.22480923625E+01 1.25165172705E+01 1.27883764638E+01 1.30635746878E+01 1.33420065107E+01 1.36235557843E+01 1.39080951941E+01 1.41954857144E+01 1.44855760943E+01 1.47782023297E+01 1.50731871118E+01 1.53703392853E+01 1.56694532889E+01 1.59703085931E+01 1.62726691234E+01 1.65762827108E+01 1.68808804990E+01 1.71861763851E+01 1.74918664492E+01 1.77976283935E+01 1.81031209799E+01 1.84079834920E+01 1.87118352028E+01 1.90142748480E+01 1.93148801490E+01 1.96132073204E+01 1.99087906399E+01 2.02011420272E+01 2.04897506728E+01 2.07740826990E+01 2.10535808744E+01 2.13276643779E+01 2.15957286242E+01 2.18571451477E+01 2.21112615629E+01 2.23574016073E+01 2.25948652605E+01 2.28229289647E+01 2.30408459427E+01 2.32478466349E+01 2.34431392418E+01 2.36259104084E+01 2.37953260416E+01 2.39505322677E+01 2.40906565698E+01 2.42148090648E+01 2.43220839812E+01 2.44115613148E+01 2.44823086912E+01 2.45333834334E+01 2.45638348461E+01 2.45727067495E+01 2.45590402304E+01 2.45218766606E+01 2.44602609753E+01 2.43732452058E+01 2.42598923117E+01 2.41192802752E+01 2.39505065015E+01 2.37526925027E+01 2.35249888841E+01 2.32665806324E+01 2.29766926952E+01 2.26545958628E+01 2.22996129394E+01 2.19111251982E+01 2.14885791068E+01 2.10314933259E+01 2.05394659243E+01 2.00121818502E+01 1.94494205698E+01 1.88510638931E+01 1.82171039248E+01 1.75476511161E+01 1.68429423673E+01 1.61033491300E+01 1.53293854616E+01 1.45217159718E+01 1.36811635752E+01 1.28087170110E+01 1.19055380190E+01 1.09729681085E+01 1.00125348143E+01 9.02595736318E+00 8.01515161398E+00 6.98223420823E+00 5.92952577559E+00 4.85955310919E+00 3.77505016377E+00 2.67895777797E+00 1.57442196765E+00 4.64790681406E-01 -6.46391118934E-01 -1.75538817751E+00 -2.85828359384E+00 -3.95098951314E+00 -5.02925999345E+00 -6.08870613248E+00 -7.12481358314E+00 -8.13296253248E+00 -9.10845022653E+00 -1.00465161106E+01 -1.09423696304E+01 -1.17912207313E+01 -1.25883130681E+01 -1.33289599172E+01 -1.40085827630E+01 -1.46227525101E+01 -1.51672332370E+01 -1.56380283952E+01 -1.60314293133E+01 -1.63440658587E+01 -1.65729590586E+01 -1.67155754626E+01 -1.67698829997E+01 -1.67344080412E+01 -1.66082933608E+01 -1.63913566224E+01 -1.60841490173E+01 -1.56880136284E+01 -1.52051430068E+01 -1.46386354963E+01 -1.39925496794E+01 -1.32719563470E+01 -1.24829872901E+01 -1.16328801495E+01 -1.07300184966E+01 -9.78396623025E+00 -8.80549528799E+00 -7.80660559059E+00 -6.80053604314E+00 -5.80176533279E+00 -4.82600118986E+00 -3.89015670774E+00 -3.01231228629E+00 -2.21166177351E+00 -1.50844125005E+00 -9.23840721529E-01 -4.79882488889E-01 -1.99412983377E-01 -1.04768509550E-01 -2.29149468448E-01 -5.03846378934E-01 -3.97768620475E-01 -2.49260684196E-01 -1.46492577134E-01 -7.56817513292E-02 -3.22266514148E-02 -9.77718655867E-03 -1.52269564217E-03 -3.50621689664E-04 -3.45719319750E-04 -3.40792947884E-04 -3.35850433309E-04 -3.30898395574E-04 -3.25942650303E-04 4 Number of nonzero Dij 1 1 1.79807452219E-02 2 2 -3.30378204533E+00 2 3 3.17233036181E+00 3 3 -3.05526174816E+00 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1 1 i j (l(j)) 4.30504754264E-19 Q_int 3.83684392913E-34 5.47017883694E-33 -1.82208235565E-32 -1.80278876429E-32 1.69707282034E-32 1.31283324723E-32 1.14313410923E-32 2.15761715993E-32 -2.21341810745E-32 1.12780741527E-32 1.63653220578E-32 1.65623097897E-32 2.44299303772E-32 -2.04895008782E-32 -2.17148865717E-32 1.91541221124E-32 9.09780168005E-33 8.74557130865E-33 1.31546694427E-32 -1.61372284755E-31 -1.32690898808E-32 3.39412463704E-32 1.47435324557E-31 1.30547899278E-32 1.67845435433E-31 1.85800884913E-33 -1.96935888059E-31 1.55422483290E-31 2.57802967578E-32 3.30642931668E-32 3.43723173511E-32 2.06327015130E-31 -1.07876842585E-32 -2.16356706493E-31 5.06046938576E-33 -2.72540280955E-32 3.33541329017E-32 4.27897745915E-33 -9.05939216615E-32 -4.56567547933E-32 1.95097240190E-32 -7.84493240738E-33 2.24085498215E-32 2.02065879372E-32 8.73317672395E-32 -3.23070311100E-32 2.66856876827E-32 3.01443744131E-32 2.50426616221E-32 5.03435399810E-32 -1.23236147973E-32 -1.66161949785E-32 -4.77964837928E-33 -7.07012368539E-32 9.56289518647E-32 1.70779984737E-31 -1.57248414877E-31 2.08834400705E-33 1.85467993172E-32 7.24530407109E-32 -1.24475573962E-31 -1.15094486188E-31 -1.70831447603E-31 1.53169577794E-31 5.92243862713E-31 8.96217749635E-31 -6.97579415964E-32 -7.32337297543E-31 -5.51373329568E-32 3.40844286661E-32 -1.08094331037E-32 -2.27705939981E-31 -5.18736159584E-32 -1.78265618299E-31 2.21406027721E-31 -3.16877215152E-31 -7.71155348263E-32 3.41083566697E-31 5.24489711581E-32 5.41223899511E-32 8.16391981754E-32 -2.03182139007E-31 -2.51677574509E-31 1.03213237846E-31 2.21945608535E-31 -2.32228721533E-31 -2.73491307899E-31 2.61024724449E-31 -7.50548620036E-31 -1.93964909998E-31 1.84837360128E-31 5.99800696809E-31 4.18840190520E-31 -1.04569993459E-31 6.30746048519E-31 -3.26654800801E-30 -3.48860578864E-31 -3.34268272115E-31 -6.58046632663E-31 4.74856541046E-31 7.05226885218E-31 3.47104658855E-32 2.33903147971E-31 6.95000531120E-31 4.35231816453E-31 9.40017563710E-31 -5.32700000022E-32 -7.30087162226E-31 1.03147152415E-30 2.06247746718E-31 1.42088839695E-30 -1.05922570955E-30 -7.62052530032E-31 -6.50908368674E-31 5.59229853190E-31 -1.30712107480E-30 -6.03191259289E-31 -1.36413410920E-30 -1.24056970647E-30 8.83437004931E-30 -1.02345304492E-30 8.59284677463E-30 1.34670699161E-30 1.89526056224E-30 -2.67789447824E-30 -9.28954559153E-31 9.33100385982E-32 4.72345548962E-31 -2.89236228452E-30 -2.94289529034E-30 -1.29783234266E-29 -1.34084048240E-30 -2.72250436524E-30 1.54126384388E-30 2.29289956753E-30 1.25819564551E-30 -3.49359188175E-31 8.39313002077E-31 2.61122761632E-30 3.87492176899E-30 -2.85519409820E-30 5.25226402873E-30 -3.50487462798E-30 -2.85919086884E-30 -5.01221555283E-30 4.16142187508E-30 -5.45189174418E-30 -5.10380519316E-30 4.32361469024E-30 6.03821763722E-31 5.67978196359E-30 6.10496197094E-30 1.38937436363E-31 9.45650025723E-31 3.70300122571E-30 -6.18459775199E-30 -3.46978227339E-30 -4.35520670953E-30 3.27867496424E-29 -3.22799419317E-31 3.73333785269E-29 -3.04069200508E-29 3.17057011228E-29 -4.39880632968E-29 5.59668212084E-30 9.20191779098E-30 1.20292090791E-29 8.23053010265E-30 1.79994447648E-30 6.98798830049E-30 -4.44733548174E-30 8.64500093173E-30 1.66463364248E-30 4.95953480150E-29 1.97561254682E-29 -2.05317997965E-29 2.20351265893E-29 7.57759256555E-30 1.99186237975E-29 4.55803375101E-30 -5.84799368680E-30 -1.95143883179E-30 9.41917727884E-30 3.82690714295E-30 -1.97707573937E-29 1.83719070418E-29 -2.06209824796E-29 1.69095438417E-29 1.04958745868E-29 2.40215013329E-29 1.31723874092E-29 -1.55550315508E-29 4.90026081630E-29 2.42487518847E-29 3.64376407337E-29 3.30326060507E-29 -3.86487827341E-29 2.24775597301E-29 2.68507712969E-29 2.42807699136E-29 4.76983428745E-29 5.05137558160E-30 -1.47272667715E-29 -1.14307742382E-29 -4.11153443428E-30 2.99381619836E-29 -1.45379609148E-30 1.81329200635E-30 2.01583523701E-28 6.02581417862E-29 -1.75106728967E-29 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1.76940872278E-27 1.44521832530E-27 1.13304941809E-27 3.50095668942E-27 2.21629946664E-27 -4.45536342718E-27 -7.42277917838E-29 -4.14739276668E-27 5.59868663812E-27 -3.86182200647E-27 1.13233110497E-27 -2.18831571211E-27 -8.08548555114E-28 -1.19976080662E-26 -5.75269633709E-27 3.17211202978E-27 2.28823563248E-27 1.81215856211E-27 6.69516351598E-27 -2.43886761522E-27 -5.57903853752E-27 -9.67805041734E-28 -1.19166426097E-26 -6.93122452038E-27 4.10958688249E-27 5.84171901668E-26 -1.08015833005E-26 -4.04544967727E-26 3.96531546919E-27 -3.90081893551E-26 1.14963901394E-26 1.23941399194E-26 6.87912541142E-27 -2.05160458267E-26 4.34157758095E-27 9.46541225885E-27 -1.20287602560E-26 -3.55887421442E-27 -8.17620791360E-27 -1.45775890465E-26 -2.12037582712E-26 -2.04650242900E-26 2.50742804101E-26 2.65571549616E-27 2.49910620936E-26 1.08540444133E-26 2.39927881991E-26 1.43484965122E-26 1.64936221785E-26 4.45242904523E-26 -2.18177126365E-26 -1.40930284704E-25 -1.34253990765E-26 -6.89760584377E-27 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