Generated using Vanderbilt code, version 7 3 4 Author: unknown Generation date: 4 3 5 Automatically converted from original format 0 The Pseudo was generated with a Non-Relativistic Calculation 1.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 10.00000000000 1.50000000000 -0.68209844708 2P 2 1 1.00 10.00000000000 1.53000000000 -0.25817688716 0 Version Number B Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA LYP B88 BLYP BLYP Exchange-Correlation functional 3.00000000000 Z valence -5.69734455757 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 1 Max angular momentum component 781 Number of points in mesh 2 4 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 1.00 0.00000000000E+00 3.06507791728E-06 6.18166854669E-06 9.35063762790E-06 1.25728654505E-05 1.58492470984E-05 1.91806926988E-05 2.25681276746E-05 2.60124930018E-05 2.95147454706E-05 3.30758579515E-05 3.66968196654E-05 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2.46652011379E-05 2.56171342717E-05 2.66034854009E-05 2.76255333480E-05 2.86844825787E-05 2.97816633800E-05 3.09183834544E-05 3.20960367913E-05 3.33160415703E-05 3.45798633604E-05 3.58890857655E-05 3.72451647846E-05 3.86499364769E-05 4.01048233134E-05 4.16118443338E-05 4.31726291898E-05 4.47890912324E-05 4.64632111881E-05 4.81968996722E-05 4.99923761891E-05 5.18515740750E-05 5.37768812055E-05 5.57705177732E-05 5.78348539789E-05 5.99723261335E-05 6.21855047545E-05 6.44769805332E-05 6.68494657551E-05 6.93057815580E-05 7.18487737433E-05 7.44815515279E-05 7.72070444249E-05 8.00286096605E-05 8.29495338654E-05 8.59731579049E-05 8.91030827061E-05 9.23430792961E-05 9.56967393201E-05 9.91681160387E-05 1.02761253854E-04 1.06480361444E-04 1.10329640911E-04 1.14313819238E-04 1.18437282921E-04 1.22705041123E-04 1.27121917504E-04 1.31693068887E-04 1.36423864867E-04 1.41319730603E-04 1.46386373737E-04 1.51629602127E-04 1.57055624994E-04 1.62670517897E-04 1.68480929810E-04 1.74493522809E-04 1.80715247733E-04 1.87153219041E-04 1.93814943766E-04 2.00708010448E-04 2.07840459262E-04 2.15220425524E-04 2.22856400643E-04 2.30757141280E-04 2.38931793573E-04 2.47389691285E-04 2.56140485744E-04 2.65194357801E-04 2.74561486708E-04 2.84252808184E-04 2.94279215568E-04 3.04652366425E-04 3.15383961201E-04 3.26486403886E-04 3.37972229943E-04 3.49854708304E-04 3.62147266293E-04 3.74864072783E-04 3.88019419095E-04 4.01628571611E-04 4.15706706593E-04 4.30270216532E-04 4.45335328689E-04 4.60919425962E-04 4.77040103218E-04 4.93715791638E-04 5.10965321050E-04 5.28808340374E-04 5.47265142864E-04 5.66356561644E-04 5.86104415688E-04 6.06530927131E-04 6.27659384386E-04 6.49513642501E-04 6.72118535842E-04 6.95499530525E-04 7.19683275440E-04 7.44697003876E-04 7.70568922487E-04 7.97328583752E-04 8.25005891007E-04 8.53632344745E-04 8.83240236728E-04 9.13862934434E-04 9.45534997828E-04 9.78292272404E-04 1.01217164043E-03 1.04721130515E-03 1.08345081223E-03 1.12093087458E-03 1.15969393004E-03 1.19978346430E-03 1.24124470782E-03 1.28412423759E-03 1.32847044925E-03 1.37433310591E-03 1.42176385716E-03 1.47081597859E-03 1.52154463565E-03 1.57400684066E-03 1.62826152669E-03 1.68436955430E-03 1.74239402483E-03 1.80239998569E-03 1.86445479507E-03 1.92862807688E-03 1.99499174917E-03 2.06362030411E-03 2.13459055175E-03 2.20798212509E-03 2.28387713678E-03 2.36236064388E-03 2.44352053642E-03 2.52744753042E-03 2.61423571966E-03 2.70398202029E-03 2.79678691023E-03 2.89275406739E-03 2.99199082524E-03 3.09460801791E-03 3.20072028837E-03 3.31044614097E-03 3.42390805183E-03 3.54123271790E-03 3.66255094400E-03 3.78799813322E-03 3.91771410668E-03 4.05184354072E-03 4.19053581472E-03 4.33394552871E-03 4.48223232335E-03 4.63556133702E-03 4.79410321493E-03 4.95803432813E-03 5.12753706360E-03 5.30279982036E-03 5.48401738753E-03 5.67139126798E-03 5.86512938012E-03 6.06544693434E-03 6.27256628901E-03 6.48671713571E-03 6.70813707993E-03 6.93707153372E-03 7.17377423753E-03 7.41850733191E-03 7.67154183956E-03 7.93315789628E-03 8.20364472153E-03 8.48330168842E-03 8.77243768279E-03 9.07137228718E-03 9.38043554646E-03 9.69996861182E-03 1.00303239659E-02 1.03718658900E-02 1.07249707441E-02 1.10900274953E-02 1.14674379894E-02 1.18576174675E-02 1.22609948849E-02 1.26780137273E-02 1.31091316700E-02 1.35548220594E-02 1.40155738072E-02 1.44918916441E-02 1.49842976612E-02 1.54933304840E-02 1.60195470333E-02 1.65635223613E-02 1.71258505160E-02 1.77071450843E-02 1.83080398649E-02 1.89291894107E-02 1.95712698024E-02 2.02349791327E-02 2.09210386076E-02 2.16301927405E-02 2.23632103487E-02 2.31208855387E-02 2.39040380541E-02 2.47135143384E-02 2.55501882360E-02 2.64149619890E-02 2.73087670285E-02 2.82325647380E-02 2.91873475572E-02 3.01741399294E-02 3.11939989268E-02 3.22480159181E-02 3.33373166671E-02 3.44630632690E-02 3.56264546504E-02 3.68287276327E-02 3.80711587089E-02 3.93550641843E-02 4.06818022337E-02 4.20527735368E-02 4.34694226980E-02 4.49332396214E-02 4.64457605431E-02 4.80085692602E-02 4.96232990278E-02 5.12916330039E-02 5.30153064481E-02 5.47961076515E-02 5.66358794641E-02 5.85365207461E-02 6.04999877814E-02 6.25282959665E-02 6.46235207651E-02 6.67878001268E-02 6.90233349343E-02 7.13323913575E-02 7.37173022640E-02 7.61804683818E-02 7.87243602878E-02 8.13515198014E-02 8.40645617107E-02 8.68661750503E-02 8.97591249667E-02 9.27462540292E-02 9.58304841717E-02 9.90148174314E-02 1.02302338561E-01 1.05696215312E-01 1.09199700741E-01 1.12816134285E-01 1.16548942721E-01 1.20401642299E-01 1.24377839032E-01 1.28481230303E-01 1.32715606003E-01 1.37084848973E-01 1.41592936392E-01 1.46243940003E-01 1.51042027018E-01 1.55991460397E-01 1.61096598934E-01 1.66361897661E-01 1.71791907421E-01 1.77391274531E-01 1.83164740342E-01 1.89117140132E-01 1.95253402220E-01 2.01578546191E-01 2.08097681165E-01 2.14816003865E-01 2.21738795699E-01 2.28871419757E-01 2.36219317545E-01 2.43788004894E-01 2.51583067239E-01 2.59610154874E-01 2.67874976534E-01 2.76383294035E-01 2.85140913956E-01 2.94153680372E-01 3.03427466114E-01 3.12968162722E-01 3.22781670222E-01 3.32873885263E-01 3.43250688586E-01 3.53917930832E-01 3.64881418116E-01 3.76146894591E-01 3.87720025863E-01 3.99606378705E-01 4.11811400757E-01 4.24340397928E-01 4.37198510101E-01 4.50390684901E-01 4.63921650120E-01 4.77795882713E-01 4.92017577371E-01 5.06590611314E-01 5.21518507512E-01 5.36804394938E-01 5.52450966543E-01 5.68460434039E-01 5.84834480143E-01 6.01574207344E-01 6.18680084284E-01 6.36151887512E-01 6.53988641502E-01 6.72188553546E-01 6.90748946188E-01 7.09666184971E-01 7.28935602954E-01 7.48551420792E-01 7.68506662967E-01 7.88793069749E-01 8.09401004918E-01 8.30319359287E-01 8.51535449678E-01 8.73034913820E-01 8.94801600882E-01 9.16817457542E-01 9.39062410219E-01 9.61514242593E-01 9.84148470383E-01 1.00693821096E+00 1.02985405082E+00 1.05286390899E+00 1.07593289855E+00 1.09902318517E+00 1.12209384478E+00 1.14510071884E+00 1.16799627146E+00 1.19072944469E+00 1.21324551728E+00 1.23548596477E+00 1.25738832448E+00 1.27888606499E+00 1.29990846312E+00 1.32038048927E+00 1.34022270338E+00 1.35935116372E+00 1.37767735103E+00 1.39510810998E+00 1.41154561219E+00 1.42688734189E+00 1.44102611044E+00 1.45385010060E+00 1.46524294668E+00 1.47508385468E+00 1.48324776582E+00 1.48960557076E+00 1.49402437857E+00 1.49636784661E+00 1.49649657860E+00 1.49426859679E+00 1.48953989535E+00 1.48216508468E+00 1.47199813160E+00 1.45889320778E+00 1.44270565270E+00 1.42329306317E+00 1.40051651776E+00 1.37424194915E+00 1.34434167426E+00 1.31069609452E+00 1.27319558067E+00 1.23174255242E+00 1.18625377102E+00 1.13666285573E+00 1.08292304409E+00 1.02501020851E+00 9.62926151885E-01 8.96702196119E-01 8.26403089980E-01 7.52131251931E-01 6.74031378665E-01 5.92295440207E-01 5.07168092800E-01 4.18952542001E-01 3.28016887876E-01 2.34800995344E-01 1.39823928681E-01 4.36920024749E-02 -5.28925000148E-02 -1.49121878487E-01 -2.44072771679E-01 -3.36695041160E-01 -4.25799702455E-01 -5.10045810268E-01 -5.87926202338E-01 -6.57751993127E-01 -7.17635710235E-01 -7.65472958067E-01 -7.98922498133E-01 -8.15599584506E-01 -8.25903375648E-01 -8.30994627888E-01 -8.31054683984E-01 -8.26169059976E-01 -8.16350707543E-01 -8.01565653815E-01 -7.81762055337E-01 -7.56897654722E-01 -7.26966572124E-01 -6.92023823691E-01 -6.52207398636E-01 -6.07759052194E-01 -5.59041803204E-01 -5.06557679544E-01 -4.50961420466E-01 -3.93075879334E-01 -3.33902326723E-01 -2.74633507214E-01 -2.16660043516E-01 -1.61580080052E-01 -1.11200163065E-01 -6.75388402469E-02 -3.28218163288E-02 -9.44845548215E-03 -2.39213238095E-04 3.20130894394E-05 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 6 Number of nonzero Dij 1 1 -7.05157650943E+00 1 2 8.43753395997E+00 2 2 -3.81927784405E+00 3 3 2.59604730600E+00 3 4 -8.09701539453E+00 4 4 2.48496486145E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.10000000000E+00 2 1.10000000000E+00 3 1.10000000000E+00 1 1 0 i j (l(j)) -8.73581766618E-01 Q_int 0.00000000000E+00 -1.95505829724E-10 -7.95221482228E-10 -1.81952960849E-09 -3.28961602998E-09 -5.22749884950E-09 -7.65605858047E-09 -1.05990693297E-08 -1.40812310699E-08 -1.81282030393E-08 -2.27666383075E-08 -2.80242195473E-08 -3.39296960538E-08 -4.05129220544E-08 -4.78048963531E-08 -5.58378033557E-08 -6.46450555228E-08 -7.42613373003E-08 -8.47226505768E-08 -9.60663617221E-08 -1.08331250259E-07 -1.21557559229E-07 -1.35787047298E-07 -1.51063042683E-07 -1.67430498937E-07 -1.84936052677E-07 -2.03628083310E-07 -2.23556774824E-07 -2.44774179727E-07 -2.67334285198E-07 -2.91293081517E-07 -3.16708632883E-07 -3.43641150659E-07 -3.72153069165E-07 -4.02309124084E-07 -4.34176433578E-07 -4.67824582209E-07 -5.03325707749E-07 -5.40754590995E-07 -5.80188748684E-07 -6.21708529603E-07 -6.65397214024E-07 -7.11341116562E-07 -7.59629692580E-07 -8.10355648260E-07 -8.63615054463E-07 -9.19507464514E-07 -9.78136036039E-07 -1.03960765700E-06 -1.10403307606E-06 -1.17152703743E-06 -1.24220842038E-06 -1.31620038351E-06 -1.39363051399E-06 -1.47463098197E-06 -1.55933870023E-06 -1.64789548934E-06 -1.74044824854E-06 -1.83714913240E-06 -1.93815573363E-06 -2.04363127209E-06 -2.15374479032E-06 -2.26867135582E-06 -2.38859227018E-06 -2.51369528546E-06 -2.64417482793E-06 -2.78023222952E-06 -2.92207596719E-06 -3.06992191049E-06 -3.22399357764E-06 -3.38452240032E-06 -3.55174799758E-06 -3.72591845910E-06 -3.90729063820E-06 -4.09613045476E-06 -4.29271320868E-06 -4.49732390390E-06 -4.71025758362E-06 -4.93181967691E-06 -5.16232635726E-06 -5.40210491328E-06 -5.65149413220E-06 -5.91084469637E-06 -6.18051959337E-06 -6.46089454015E-06 -6.75235842162E-06 -7.05531374424E-06 -7.37017710514E-06 -7.69737967720E-06 -8.03736771076E-06 -8.39060305241E-06 -8.75756368158E-06 -9.13874426529E-06 -9.53465673203E-06 -9.94583086510E-06 -1.03728149162E-05 -1.08161762400E-05 -1.12765019505E-05 -1.17543995994E-05 -1.22504978780E-05 -1.27654473427E-05 -1.32999211658E-05 -1.38546159111E-05 -1.44302523368E-05 -1.50275762249E-05 -1.56473592396E-05 -1.62903998149E-05 -1.69575240716E-05 -1.76495867668E-05 -1.83674722748E-05 -1.91120956021E-05 -1.98844034361E-05 -2.06853752306E-05 -2.15160243275E-05 -2.23773991170E-05 -2.32705842373E-05 -2.41967018151E-05 -2.51569127484E-05 -2.61524180327E-05 -2.71844601329E-05 -2.82543244017E-05 -2.93633405457E-05 -3.05128841423E-05 -3.17043782076E-05 -3.29392948179E-05 -3.42191567863E-05 -3.55455393968E-05 -3.69200721963E-05 -3.83444408487E-05 -3.98203890516E-05 -4.13497205182E-05 -4.29343010266E-05 -4.45760605389E-05 -4.62769953921E-05 -4.80391705641E-05 -4.98647220160E-05 -5.17558591147E-05 -5.37148671375E-05 -5.57441098614E-05 -5.78460322421E-05 -6.00231631815E-05 -6.22781183920E-05 -6.46136033557E-05 -6.70324163861E-05 -6.95374517926E-05 -7.21317031531E-05 -7.48182666977E-05 -7.76003448073E-05 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