Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 3 2 2014 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.47000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 0.00000000000 1.50000000000 -8.15543718900 3P 3 1 6.00 0.00000000000 1.50000000000 -5.46466369300 3D 3 2 7.00 0.00000000000 1.55000000000 -1.24864962100 4S 4 0 1.00 0.00000000000 1.50000000000 -0.93772809000 4P 4 1 0.00 0.00000000000 1.50000000000 -0.54517107700 0 Version Number Co Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 17.00000000000 Z valence -296.94641770000 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 863 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 6.00 3D 2 7.00 4S 0 1.00 4P 1 0.00 0.00000000000E+00 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-7.54748729294E-02 -7.92956408498E-02 -8.33043945498E-02 -8.75098261897E-02 -9.19209701465E-02 -9.65472100074E-02 -1.01398284252E-01 -1.06484291293E-01 -1.11815693607E-01 -1.17403319885E-01 -1.23258366770E-01 -1.29392397693E-01 -1.35817340687E-01 -1.42545483292E-01 -1.49589465353E-01 -1.56962268220E-01 -1.64677201494E-01 -1.72747885079E-01 -1.81188227664E-01 -1.90012400050E-01 -1.99234803616E-01 -2.08870031785E-01 -2.18932826672E-01 -2.29438026003E-01 -2.40400504565E-01 -2.51835103730E-01 -2.63756554094E-01 -2.76179384110E-01 -2.89117819613E-01 -3.02585667564E-01 -3.16596187786E-01 -3.31161946949E-01 -3.46294657550E-01 -3.62004996537E-01 -3.78302406197E-01 -3.95194871374E-01 -4.12688676320E-01 -4.30788134518E-01 -4.49495295114E-01 -4.68809619641E-01 -4.88727631415E-01 -5.09242534403E-01 -5.30343799672E-01 -5.52016721828E-01 -5.74241939749E-01 -5.96994926910E-01 -6.20245446439E-01 -6.43956975737E-01 -6.68086098638E-01 -6.92581871383E-01 -7.17385160445E-01 -7.42427963456E-01 -7.67632710826E-01 -7.92911565295E-01 -8.18165717858E-01 -8.43284702248E-01 -8.68145732560E-01 -8.92613087344E-01 -9.16537554119E-01 -9.39755962246E-01 -9.62090825227E-01 -9.83350125604E-01 -1.00332727636E+00 -1.02180129417E+00 -1.03853723079E+00 -1.05328690445E+00 -1.06578998684E+00 -1.07577549253E+00 -1.08296373494E+00 -1.08706879867E+00 -1.08780159347E+00 -1.08487353838E+00 -1.07800093431E+00 -1.06691006026E+00 -1.05134303281E+00 -1.03106443114E+00 -1.00586868989E+00 -9.75588205577E-01 -9.40102087323E-01 -8.99345414931E-01 -8.53318817441E-01 -8.02098115625E-01 -7.45843677393E-01 -6.84809057896E-01 -6.19348368556E-01 -5.49921726129E-01 -4.77097990115E-01 -4.01553894136E-01 -3.24068551408E-01 -2.45512231063E-01 -1.66828240468E-01 -8.90067603160E-02 -1.30495585596E-02 6.00752634019E-02 1.29488980506E-01 1.94468281722E-01 2.54520659914E-01 3.09466945049E-01 3.59527165299E-01 4.05403811650E-01 4.48353971425E-01 4.90238632273E-01 5.33533817474E-01 5.81284224520E-01 6.36976029861E-01 7.04302055285E-01 7.86790499914E-01 8.87269453882E-01 1.00714566940E+00 1.14549107962E+00 1.29795931639E+00 1.45560434592E+00 1.60375476641E+00 1.72122510875E+00 1.78034050508E+00 1.74854209688E+00 1.59277103647E+00 1.28842344557E+00 8.37864912574E-01 3.60094316453E-01 3.71956024621E-02 -3.12099148975E-03 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 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 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 4.42730016905E+00 1 2 -4.06075877423E+00 2 2 2.30037533731E+00 3 3 1.31227964442E+01 3 4 -2.04495388774E+01 4 4 3.02235200579E+01 5 5 5.88149120129E+01 5 6 6.61594239865E+01 6 6 7.43079317998E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.20000000000E+00 2 1.20000000000E+00 3 1.20000000000E+00 4 1.20000000000E+00 5 1.20000000000E+00 1 1 0 i j (l(j)) -2.71781878689E-02 Q_int 0.00000000000E+00 1.21428269440E-11 4.94051145221E-11 1.13075192078E-10 2.04493027128E-10 3.25052129183E-10 4.76201521326E-10 6.59447781904E-10 8.76357158813E-10 1.12855775889E-09 1.41774181503E-09 1.74566803384E-09 2.11416402648E-09 2.52512882574E-09 2.98053549232E-09 3.48243381346E-09 4.03295309700E-09 4.63430506447E-09 5.28878684642E-09 5.99878408367E-09 6.76677413817E-09 7.59532941731E-09 8.48712081558E-09 9.44492127774E-09 1.04716094877E-08 1.15701736874E-08 1.27437156305E-08 1.39954546754E-08 1.53287320223E-08 1.67470150992E-08 1.82539021032E-08 1.98531267007E-08 2.15485628931E-08 2.33442300542E-08 2.52442981438E-08 2.72530931052E-08 2.93751024520E-08 3.16149810510E-08 3.39775571086E-08 3.64678383666E-08 3.90910185159E-08 4.18524838349E-08 4.47578200610E-08 4.78128195025E-08 5.10234883999E-08 5.43960545457E-08 5.79369751697E-08 6.16529451020E-08 6.55509052204E-08 6.96380511946E-08 7.39218425353E-08 7.84100119605E-08 8.31105750891E-08 8.80318404733E-08 9.31824199823E-08 9.85712395477E-08 1.04207550285E-07 1.10100940005E-07 1.16261345123E-07 1.22699062989E-07 1.29424764645E-07 1.36449508028E-07 1.43784751634E-07 1.51442368659E-07 1.59434661634E-07 1.67774377568E-07 1.76474723618E-07 1.85549383312E-07 1.95012533330E-07 2.04878860873E-07 2.15163581636E-07 2.25882458408E-07 2.37051820322E-07 2.48688582766E-07 2.60810268003E-07 2.73435026492E-07 2.86581658961E-07 3.00269639248E-07 3.14519137931E-07 3.29351046787E-07 3.44787004095E-07 3.60849420823E-07 3.77561507724E-07 3.94947303378E-07 4.13031703201E-07 4.31840489467E-07 4.51400362378E-07 4.71738972202E-07 4.92884952537E-07 5.14867954728E-07 5.37718683479E-07 5.61468933700E-07 5.86151628636E-07 6.11800859319E-07 6.38451925390E-07 6.66141377339E-07 6.94907060206E-07 7.24788158805E-07 7.55825244515E-07 7.88060323692E-07 8.21536887763E-07 8.56299965060E-07 8.92396174445E-07 9.29873780801E-07 9.68782752447E-07 1.00917482054E-06 1.05110354054E-06 1.09462435579E-06 1.13979466335E-06 1.18667388205E-06 1.23532352291E-06 1.28580726209E-06 1.33819101620E-06 1.39254302040E-06 1.44893390908E-06 1.50743679939E-06 1.56812737764E-06 1.63108398873E-06 1.69638772862E-06 1.76412254005E-06 1.83437531155E-06 1.90723597989E-06 1.98279763609E-06 2.06115663506E-06 2.14241270906E-06 2.22666908510E-06 2.31403260639E-06 2.40461385800E-06 2.49852729682E-06 2.59589138614E-06 2.69682873471E-06 2.80146624080E-06 2.90993524111E-06 3.02237166485E-06 3.13891619325E-06 3.25971442443E-06 3.38491704412E-06 3.51468000220E-06 3.64916469535E-06 3.78853815606E-06 3.93297324816E-06 4.08264886906E-06 4.23775015906E-06 4.39846871786E-06 4.56500282854E-06 4.73755768934E-06 4.91634565338E-06 5.10158647669E-06 5.29350757489E-06 5.49234428860E-06 5.69834015817E-06 5.91174720779E-06 6.13282623948E-06 6.36184713724E-06 6.59908918167E-06 6.84484137551E-06 7.09940278039E-06 7.36308286524E-06 7.63620186672E-06 7.91909116213E-06 8.21209365515E-06 8.51556417499E-06 8.82986988920E-06 9.15539073091E-06 9.49251984063E-06 9.84166402352E-06 1.02032442222E-05 1.05776960063E-05 1.09654700782E-05 1.13670327973E-05 1.17828667210E-05 1.22134711659E-05 1.26593627871E-05 1.31210761783E-05 1.35991644922E-05 1.40942000823E-05 1.46067751674E-05 1.51375025183E-05 1.56870161685E-05 1.62559721499E-05 1.68450492531E-05 1.74549498142E-05 1.80864005293E-05 1.87401532964E-05 1.94169860866E-05 2.01177038453E-05 2.08431394249E-05 2.15941545492E-05 2.23716408110E-05 2.31765207048E-05 2.40097486941E-05 2.48723123166E-05 2.57652333269E-05 2.66895688786E-05 2.76464127474E-05 2.86368965959E-05 2.96621912834E-05 3.07235082185E-05 3.18221007611E-05 3.29592656701E-05 3.41363446033E-05 3.53547256673E-05 3.66158450218E-05 3.79211885390E-05 3.92722935199E-05 4.06707504702E-05 4.21182049368E-05 4.36163594085E-05 4.51669752815E-05 4.67718748927E-05 4.84329436231E-05 5.01521320741E-05 5.19314583180E-05 5.37730102270E-05 5.56789478813E-05 5.76515060610E-05 5.96929968238E-05 6.18058121707E-05 6.39924268044E-05 6.62554009822E-05 6.85973834672E-05 7.10211145812E-05 7.35294293625E-05 7.61252608327E-05 7.88116433753E-05 8.15917162316E-05 8.44687271160E-05 8.74460359558E-05 9.05271187601E-05 9.37155716214E-05 9.70151148552E-05 1.00429597281E-04 1.03963000653E-04 1.07619444238E-04 1.11403189558E-04 1.15318645288E-04 1.19370372330E-04 1.23563089053E-04 1.27901676721E-04 1.32391185102E-04 1.37036838271E-04 1.41844040614E-04 1.46818383035E-04 1.51965649381E-04 1.57291823081E-04 1.62803094018E-04 1.68505865636E-04 1.74406762287E-04 1.80512636835E-04 1.86830578519E-04 1.93367921081E-04 2.00132251184E-04 2.07131417102E-04 2.14373537725E-04 2.21867011858E-04 2.29620527847E-04 2.37643073533E-04 2.45943946545E-04 2.54532764944E-04 2.63419478233E-04 2.72614378747E-04 2.82128113424E-04 2.91971695984E-04 3.02156519524E-04 3.12694369540E-04 3.23597437396E-04 3.34878334251E-04 3.46550105464E-04 3.58626245484E-04 3.71120713253E-04 3.84047948134E-04 3.97422886373E-04 4.11260978136E-04 4.25578205111E-04 4.40391098713E-04 4.55716758915E-04 4.71572873709E-04 4.87977739229E-04 5.04950280563E-04 5.22510073266E-04 5.40677365598E-04 5.59473101526E-04 5.78918944492E-04 5.99037301996E-04 6.19851351001E-04 6.41385064200E-04 6.63663237169E-04 6.86711516439E-04 7.10556428502E-04 7.35225409812E-04 7.60746837777E-04 7.87150062802E-04 8.14465441410E-04 8.42724370462E-04 8.71959322541E-04 9.02203882504E-04 9.33492785265E-04 9.65861954837E-04 9.99348544681E-04 1.03399097939E-03 1.06982899778E-03 1.10690369737E-03 1.14525758040E-03 1.18493460132E-03 1.22598021589E-03 1.26844143186E-03 1.31236686138E-03 1.35780677507E-03 1.40481315794E-03 1.45343976705E-03 1.50374219119E-03 1.55577791239E-03 1.60960636949E-03 1.66528902380E-03 1.72288942686E-03 1.78247329039E-03 1.84410855859E-03 1.90786548261E-03 1.97381669762E-03 2.04203730218E-03 2.11260494025E-03 2.18559988580E-03 2.26110513011E-03 2.33920647182E-03 2.41999260989E-03 2.50355523944E-03 2.58998915061E-03 2.67939233053E-03 2.77186606850E-03 2.86751506437E-03 2.96644754035E-03 3.06877535621E-03 3.17461412805E-03 3.28408335070E-03 3.39730652382E-03 3.51441128183E-03 3.63552952773E-03 3.76079757098E-03 3.89035626939E-03 4.02435117529E-03 4.16293268597E-03 4.30625619846E-03 4.45448226884E-03 4.60777677619E-03 4.76631109103E-03 4.93026224877E-03 5.09981312783E-03 5.27515263277E-03 5.45647588255E-03 5.64398440374E-03 5.83788632911E-03 6.03839660140E-03 6.24573718250E-03 6.46013726802E-03 6.68183350745E-03 6.91107022974E-03 7.14809967463E-03 7.39318222952E-03 7.64658667208E-03 7.90859041860E-03 8.17947977801E-03 8.45955021165E-03 8.74910659881E-03 9.04846350794E-03 9.35794547345E-03 9.67788727830E-03 1.00086342419E-02 1.03505425135E-02 1.07039793712E-02 1.10693235256E-02 1.14469654289E-02 1.18373075884E-02 1.22407648852E-02 1.26577648964E-02 1.30887482222E-02 1.35341688156E-02 1.39944943166E-02 1.44702063883E-02 1.49618010558E-02 1.54697890467E-02 1.59946961335E-02 1.65370634754E-02 1.70974479612E-02 1.76764225506E-02 1.82745766134E-02 1.88925162669E-02 1.95308647086E-02 2.01902625444E-02 2.08713681101E-02 2.15748577859E-02 2.23014263014E-02 2.30517870301E-02 2.38266722714E-02 2.46268335186E-02 2.54530417096E-02 2.63060874603E-02 2.71867812760E-02 2.80959537399E-02 2.90344556749E-02 3.00031582763E-02 3.10029532117E-02 3.20347526854E-02 3.30994894627E-02 3.41981168508E-02 3.53316086312E-02 3.65009589404E-02 3.77071820929E-02 3.89513123411E-02 4.02344035676E-02 4.15575289029E-02 4.29217802629E-02 4.43282677988E-02 4.57781192523E-02 4.72724792087E-02 4.88125082400E-02 5.03993819278E-02 5.20342897589E-02 5.37184338818E-02 5.54530277157E-02 5.72392943992E-02 5.90784650680E-02 6.09717769499E-02 6.29204712623E-02 6.49257909009E-02 6.69889779036E-02 6.91112706748E-02 7.12939009547E-02 7.35380905162E-02 7.58450475730E-02 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