Generated using Andrea Dal Corso code (rrkj3) Author: Laura Biancchettin Generation date: before Mar 13 2001 Info: Rh 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 -43.22148820500 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 1491 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 2.02640436790E-05 2.04677007038E-05 2.06734045157E-05 2.08811756852E-05 2.10910349898E-05 2.13030034154E-05 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8.07410836538E-02 8.31843447625E-02 8.56993261260E-02 8.82914624760E-02 9.09602691956E-02 9.37105001318E-02 9.65429341621E-02 9.94607296327E-02 1.02466103221E-01 1.05561528691E-01 1.08750589416E-01 1.12034635877E-01 1.15417895845E-01 1.18902862810E-01 1.22492048766E-01 1.26188414124E-01 1.29997013630E-01 1.33918308108E-01 1.37958285090E-01 1.42118227494E-01 1.46404286245E-01 1.50816794382E-01 1.55363250750E-01 1.60044136413E-01 1.64866107344E-01 1.69831843747E-01 1.74945815947E-01 1.80213034338E-01 1.85637098129E-01 1.91223525260E-01 1.96976191053E-01 2.02900767796E-01 2.09001959990E-01 2.15284802130E-01 2.21754809785E-01 2.28417700391E-01 2.35278650735E-01 2.42343745619E-01 2.49618877862E-01 2.57110311008E-01 2.64824084360E-01 2.72767045165E-01 2.80945371040E-01 2.89366697272E-01 2.98036951910E-01 3.06964801621E-01 3.16156335643E-01 3.25620115196E-01 3.35363586035E-01 3.45395108287E-01 3.55722577222E-01 3.66355308608E-01 3.77301382759E-01 3.88569939715E-01 4.00170523461E-01 4.12112616748E-01 4.24405854766E-01 4.37060415118E-01 4.50086494064E-01 4.63495111647E-01 4.77296542661E-01 4.91502591694E-01 5.06124371747E-01 5.21174086006E-01 5.36663273039E-01 5.52605152949E-01 5.69011688891E-01 5.85896791084E-01 6.03273373430E-01 6.21155623592E-01 6.39557582823E-01 6.58493724069E-01 6.77979214215E-01 6.98029449423E-01 7.18659658676E-01 7.39886804108E-01 7.61726597047E-01 7.84196729345E-01 8.07314191146E-01 8.31097042090E-01 8.55563380693E-01 8.80732321516E-01 9.06622835875E-01 9.33254803311E-01 9.60648241919E-01 9.88824131686E-01 1.01780338632E+00 1.04760805068E+00 1.07826015319E+00 1.10978252816E+00 1.14219865321E+00 1.17553233637E+00 1.20980784474E+00 1.24505058206E+00 1.28128583977E+00 1.31853997284E+00 1.35683976543E+00 1.39621252838E+00 1.43668643677E+00 1.47828995190E+00 1.52105258863E+00 1.56500399376E+00 1.61017491909E+00 1.65659655121E+00 1.70430069742E+00 1.75331993072E+00 1.80368750010E+00 1.85543727897E+00 1.90860383598E+00 1.96322241557E+00 2.01932899455E+00 2.07696018771E+00 2.13615337981E+00 2.19694653127E+00 2.25937840035E+00 2.32348845334E+00 2.38931668577E+00 2.45690405265E+00 2.52629192554E+00 2.59752250156E+00 2.67063866443E+00 2.74568388734E+00 2.82270237260E+00 2.90173890192E+00 2.98283895793E+00 3.06604855009E+00 3.15141446478E+00 3.23898382842E+00 3.32880454454E+00 3.42092496197E+00 3.51539393899E+00 3.61226085665E+00 3.71157553060E+00 3.81338824714E+00 3.91774958038E+00 4.02471057062E+00 4.13432249492E+00 4.24663691072E+00 4.36170556035E+00 4.47958041713E+00 4.60031346771E+00 4.72395676237E+00 4.85056237712E+00 4.98018218004E+00 5.11286801420E+00 5.24867128879E+00 5.38764322884E+00 5.52983453227E+00 5.67529538566E+00 5.82407536375E+00 5.97622326093E+00 6.13178705215E+00 6.29081365704E+00 6.45334896967E+00 6.61943756395E+00 6.78912261557E+00 6.96244580821E+00 7.13944702019E+00 7.32016432425E+00 7.50463367170E+00 7.69288879435E+00 7.88496094606E+00 8.08087874710E+00 8.28066790553E+00 8.48435106235E+00 8.69194746070E+00 8.90347280361E+00 9.11893889650E+00 9.33835342383E+00 9.56171965935E+00 9.78903615658E+00 1.00202964476E+01 1.02554887279E+01 1.04945954995E+01 1.07375932541E+01 1.09844520833E+01 1.12351353223E+01 1.14895991657E+01 1.17477922480E+01 1.20096552473E+01 1.22751204682E+01 1.25441113533E+01 1.28165420995E+01 1.30923171324E+01 1.33713306643E+01 1.36534661881E+01 1.39385959707E+01 1.42265805606E+01 1.45172682409E+01 1.48104945004E+01 1.51060815058E+01 1.54038375277E+01 1.57035564004E+01 1.60050169457E+01 1.63079824131E+01 1.66121999041E+01 1.69173997966E+01 1.72232951814E+01 1.75295812838E+01 1.78359349096E+01 1.81420138742E+01 1.84474564743E+01 1.87518809373E+01 1.90548849169E+01 1.93560449916E+01 1.96549161919E+01 1.99510315560E+01 2.02439017126E+01 2.05330145122E+01 2.08178346857E+01 2.10978035580E+01 2.13723388146E+01 2.16408343258E+01 2.19026600317E+01 2.21571619072E+01 2.24036619993E+01 2.26414585548E+01 2.28698262381E+01 2.30880164552E+01 2.32952577883E+01 2.34907565479E+01 2.36736974565E+01 2.38432444688E+01 2.39985417424E+01 2.41387147627E+01 2.42628716469E+01 2.43701046101E+01 2.44594916414E+01 2.45300983612E+01 2.45809801010E+01 2.46111842111E+01 2.46197525710E+01 2.46057243822E+01 2.45681391856E+01 2.45060401378E+01 2.44184775822E+01 2.43045128696E+01 2.41632224785E+01 2.39937024286E+01 2.37950729729E+01 2.35664836095E+01 2.33071183745E+01 2.30162014439E+01 2.26930030341E+01 2.23368455860E+01 2.19471102381E+01 2.15232435766E+01 2.10647646400E+01 2.05712721647E+01 2.00424520663E+01 1.94780850994E+01 1.88780547010E+01 1.82423549556E+01 1.75710986700E+01 1.68645254798E+01 1.61230099786E+01 1.53470697802E+01 1.45373734672E+01 1.36947483713E+01 1.28201880825E+01 1.19148596436E+01 1.09801103086E+01 1.00174738120E+01 9.02867601419E+00 8.01563984892E+00 6.98048945296E+00 5.92555335840E+00 4.85336664544E+00 3.76667192117E+00 2.66841900224E+00 1.56176317938E+00 4.50061932119E-01 -6.63130042567E-01 -1.77406759228E+00 -2.87882382844E+00 -3.97330086683E+00 -5.05324277289E+00 -6.11425075613E+00 -7.15180077354E+00 -8.16126357961E+00 -9.13792735207E+00 -1.00770229171E+01 -1.09737516471E+01 -1.18233160625E+01 -1.26209531369E+01 -1.33619703112E+01 -1.40417841871E+01 -1.46559618322E+01 -1.52002646418E+01 -1.56706946222E+01 -1.60635430017E+01 -1.63754409687E+01 -1.66034123757E+01 -1.67449281764E+01 -1.67979623455E+01 -1.67610489995E+01 -1.66333403918E+01 -1.64146654400E+01 -1.61055883804E+01 -1.57074671258E+01 -1.52225108492E+01 -1.46538362633E+01 -1.40055220398E+01 -1.32826607088E+01 -1.24914073828E+01 -1.16390245096E+01 -1.07339218473E+01 -9.78569073213E+00 -8.80513165326E+00 -7.80427403855E+00 -6.79638709010E+00 -5.79598040516E+00 -4.81879305147E+00 -3.88176970429E+00 -3.00302240873E+00 -2.20177655829E+00 -1.49829953841E+00 -9.13812325675E-01 -4.70367780233E-01 -1.90842949749E-01 -9.76009086920E-02 -2.23904971594E-01 -5.00758530057E-01 -3.95604340388E-01 -2.47685850276E-01 -1.45457888864E-01 -7.50811350954E-02 -3.19405534294E-02 -9.68217857294E-03 -1.51015985669E-03 -3.51585307078E-04 -3.46671029575E-04 -3.41732389256E-04 -3.36777684208E-04 -3.31813075053E-04 -3.26845152112E-04 4 Number of nonzero Dij 1 1 1.80377526959E-02 2 2 -3.30319748411E+00 2 3 3.17137654411E+00 3 3 -3.05393097845E+00 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1 1 i j (l(j)) -3.24607942830E-19 Q_int -7.64028712664E-39 7.64217509367E-38 -8.98113350966E-38 4.08947484075E-38 -8.40182478317E-38 -4.55636167320E-38 1.53605286782E-38 -1.07509744722E-37 6.42967270073E-38 -1.37052087599E-37 1.60160052563E-37 -1.10071358069E-37 7.53446441549E-38 -7.58546256619E-37 1.05922920905E-37 1.25024347089E-37 -7.96247061695E-38 -1.33869485085E-37 -6.62420811374E-37 8.61500172765E-37 5.91100562390E-37 -1.69149884779E-37 5.96249487514E-37 5.80730003208E-38 -1.15045180834E-37 2.29397601877E-37 -1.01622637119E-37 3.06980009154E-38 2.80234043666E-37 -2.98149781646E-37 3.16425117726E-38 -3.32431867395E-37 3.99670023969E-38 -3.03813152016E-37 -3.15660802988E-37 2.90603711968E-37 -3.51052727252E-37 4.15019509266E-38 1.58840823709E-37 3.11749727311E-37 9.30388113965E-38 -2.39851444473E-36 -2.81512061793E-36 3.36450049375E-38 4.46998439649E-38 2.48224531724E-36 1.92632113353E-36 -5.66561811687E-37 1.80315555750E-37 -5.86131980734E-37 -6.35305128287E-37 4.50176363061E-37 -5.82153888821E-37 5.84433597914E-37 -6.41631546311E-37 -3.98804638513E-38 7.35628389779E-37 -6.88130803938E-37 1.36185108670E-36 6.03276295416E-37 -1.21698044282E-36 8.26598833777E-37 1.03667634722E-36 2.73589523848E-37 2.04452483820E-37 5.01662365366E-37 -4.68978930525E-38 -4.57062488291E-37 -1.23435917559E-36 -2.70935107444E-37 -2.11750154588E-37 1.06046800810E-36 -2.75393636584E-37 1.02101261357E-36 1.35956333658E-37 1.81366330199E-36 -1.53484826637E-36 -7.09460292485E-37 8.45849586187E-37 1.62965225424E-37 -2.04989616680E-37 2.02334394671E-36 -1.17782408760E-36 1.42644392411E-36 2.78032816014E-36 -2.90850158127E-37 -1.94797735343E-36 1.80442244210E-36 1.03676519807E-35 -1.23840530853E-35 1.24649539193E-35 9.56590350636E-36 -4.96305483805E-37 3.51620138444E-36 -3.24111730283E-36 -5.35564350292E-37 5.12509815888E-37 -1.83522771719E-36 -2.43885832437E-36 5.92679450619E-36 5.82980607148E-36 2.13616521181E-36 5.57019116967E-36 -6.98970420800E-37 5.70142405484E-36 -4.19687220853E-36 -4.77240446332E-36 -1.68285537624E-36 -3.75284718158E-36 5.29420796241E-36 -4.37917022196E-36 1.05479921978E-35 2.69473473044E-36 1.03090387730E-35 -1.93621358604E-36 -2.21054531402E-36 -1.14394112703E-35 -7.68214583005E-36 -4.05714245803E-36 -9.02970558607E-36 1.20290546844E-35 -2.90034014300E-36 1.01000272974E-35 -7.26707242415E-36 -6.51898893001E-36 -7.03086578116E-36 5.52267522578E-35 -2.37087020624E-35 -1.39767308356E-35 1.29527454110E-35 -1.28885091860E-35 -1.65082407347E-35 1.17977784154E-35 -1.33733871585E-35 -7.95433968597E-36 -9.42424183321E-36 9.67950178851E-36 1.12329119388E-36 8.92144161389E-36 -1.88910292766E-35 -1.46519110745E-34 -2.52414532895E-36 -1.82677269298E-35 1.18271906515E-34 -4.00476195956E-36 1.16722611915E-34 -9.32996483753E-38 -3.13318867837E-35 1.23224057113E-34 -2.51351583776E-35 -3.37082078523E-35 3.21322018589E-35 1.90145014672E-35 -3.89977716183E-35 3.90900508033E-36 -1.41477449477E-34 3.38332508688E-35 -3.21226903910E-36 2.27424359966E-35 1.99525718985E-36 -2.01439460778E-35 -1.70532608692E-34 8.89034240769E-35 -8.53427421837E-36 1.62734258431E-35 4.54949121902E-35 8.94654627538E-35 7.79164190816E-35 -8.73378038536E-35 -3.94203354956E-35 9.22557570323E-35 -3.84725628680E-35 8.85009050067E-35 -1.25771686870E-35 1.99515785564E-36 -6.62021567685E-35 5.16440803075E-35 7.81056601136E-35 -5.50695660243E-35 1.14479774926E-34 -9.20808290115E-35 -7.09154254210E-35 -1.57582961563E-34 4.97554293646E-35 1.82794622281E-34 4.50730457242E-34 6.32151138777E-34 -1.07387607418E-34 9.77083976841E-35 8.59208323982E-35 6.76259731044E-35 1.86276249984E-34 -7.51426380302E-35 -9.30795754384E-35 4.14395332770E-35 7.35278535095E-34 1.34158044685E-34 4.90626217770E-35 1.75852472088E-34 -1.57015858363E-34 -3.13096694097E-34 1.54555521543E-35 2.85208953242E-35 -1.92482483651E-34 -3.08991570517E-34 -3.47644927857E-34 2.47629726698E-35 -9.03682641496E-35 2.67613292984E-34 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