Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 31 3 15 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.80000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 0.00000000000 1.80000000000 -3.52742809400 4P 4 1 6.00 0.00000000000 2.00000000000 -2.05186417800 4D 4 2 1.00 0.00000000000 2.20000000000 -0.18491625700 5S 5 0 2.00 0.00000000000 1.80000000000 -0.30152452100 5P 5 1 0.00 0.00000000000 2.00000000000 -0.10588559900 0 Version Number Y Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBX PBC PBE Exchange-Correlation functional 11.00000000000 Z valence -92.47982001910 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 885 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 6.00 4D 2 1.00 5S 0 2.00 5P 1 0.00 0.00000000000E+00 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3.99390176494E-05 4.20276980289E-05 4.42254774741E-05 4.65380487265E-05 4.89714011098E-05 5.15318363813E-05 5.42259843961E-05 5.70608209745E-05 6.00436846627E-05 6.31822973775E-05 6.64847824444E-05 6.99596869159E-05 7.36160028195E-05 7.74631907466E-05 8.15112037365E-05 8.57705136044E-05 9.02521369561E-05 9.49676642842E-05 9.99292897987E-05 1.05149841504E-04 1.10642816733E-04 1.16422413586E-04 1.22503570515E-04 1.28902002327E-04 1.35634241726E-04 1.42717681903E-04 1.50170620128E-04 1.58012305951E-04 1.66262989359E-04 1.74943973841E-04 1.84077669940E-04 1.93687653737E-04 2.03798725588E-04 2.14436976417E-04 2.25629850581E-04 2.37406220085E-04 2.49796455203E-04 2.62832504823E-04 2.76547974553E-04 2.90978217116E-04 3.06160418384E-04 3.22133694344E-04 3.38939190760E-04 3.56620187281E-04 3.75222208485E-04 3.94793138829E-04 4.15383345189E-04 4.37045805270E-04 4.59836239932E-04 4.83813258679E-04 5.09038503777E-04 5.35576810396E-04 5.63496368147E-04 5.92868895843E-04 6.23769821334E-04 6.56278472081E-04 6.90478277934E-04 7.26456978703E-04 7.64306845730E-04 8.04124917737E-04 8.46013239721E-04 8.90079123768E-04 9.36435416138E-04 9.85200781926E-04 1.03650000115E-03 1.09046428181E-03 1.14723158739E-03 1.20694698242E-03 1.26976299269E-03 1.33583998645E-03 1.40534657298E-03 1.47846001975E-03 1.55536669589E-03 1.63626252857E-03 1.72135349213E-03 1.81085611295E-03 1.90499800560E-03 2.00401843090E-03 2.10816888384E-03 2.21771371050E-03 2.33293075500E-03 2.45411203527E-03 2.58156445661E-03 2.71561055720E-03 2.85658929002E-03 3.00485684204E-03 3.16078749384E-03 3.32477452376E-03 3.49723114498E-03 3.67859150359E-03 3.86931170658E-03 4.06987091354E-03 4.28077247095E-03 4.50254510166E-03 4.73574415431E-03 4.98095290375E-03 5.23878392056E-03 5.50988049709E-03 5.79491813776E-03 6.09460613197E-03 6.40968917684E-03 6.74094908917E-03 7.08920659317E-03 7.45532317789E-03 7.84020305240E-03 8.24479517090E-03 8.67009536033E-03 9.11714853377E-03 9.58705099511E-03 1.00809528569E-02 1.06000605386E-02 1.11456393920E-02 1.17190164167E-02 1.23215831020E-02 1.29547983712E-02 1.36201916511E-02 1.43193660630E-02 1.50540017275E-02 1.58258592185E-02 1.66367831127E-02 1.74887057035E-02 1.83836508341E-02 1.93237378572E-02 2.03111857595E-02 2.13483173921E-02 2.24375638669E-02 2.35814690820E-02 2.47826943775E-02 2.60440233623E-02 2.73683668215E-02 2.87587678357E-02 3.02184069456E-02 3.17506075253E-02 3.33588412040E-02 3.50467334731E-02 3.68180693222E-02 3.86767990614E-02 4.06270441239E-02 4.26731030601E-02 4.48194574540E-02 4.70707780175E-02 4.94319305645E-02 5.19079821049E-02 5.45042067901E-02 5.72260919020E-02 6.00793436428E-02 6.30698928921E-02 6.62039006779E-02 6.94877635227E-02 7.29281184481E-02 7.65318476465E-02 8.03060827957E-02 8.42582088270E-02 8.83958672256E-02 9.27269585940E-02 9.72596445730E-02 1.02002348830E-01 1.06963757176E-01 1.12152816493E-01 1.17578732558E-01 1.23250966353E-01 1.29179228972E-01 1.35373474672E-01 1.41843892120E-01 1.48600893421E-01 1.55655100860E-01 1.63017330958E-01 1.70698575721E-01 1.78709980699E-01 1.87062819510E-01 1.95768464677E-01 2.04838354122E-01 2.14283953288E-01 2.24116712104E-01 2.34348016711E-01 2.44989135150E-01 2.56051156834E-01 2.67544924963E-01 2.79480961631E-01 2.91869384741E-01 3.04719816422E-01 3.18041281983E-01 3.31842099042E-01 3.46129755851E-01 3.60910778379E-01 3.76190585112E-01 3.91973329097E-01 4.08261726305E-01 4.25056869514E-01 4.42358027155E-01 4.60162426085E-01 4.78465017866E-01 4.97258227553E-01 5.16531684730E-01 5.36271935816E-01 5.56462137647E-01 5.77081731540E-01 5.98106098095E-01 6.19506192311E-01 6.41248159663E-01 6.63292933183E-01 6.85595812795E-01 7.08106027630E-01 7.30766283323E-01 7.53512295966E-01 7.76272315825E-01 7.98966643664E-01 8.21507144137E-01 8.43796760900E-01 8.65729039360E-01 8.87187664101E-01 9.08046018903E-01 9.28166779087E-01 9.47401546826E-01 9.65590542335E-01 9.82562364908E-01 9.98133840485E-01 1.01210997376E+00 1.02428402580E+00 1.03443773982E+00 1.04234174115E+00 1.04775613893E+00 1.05043136109E+00 1.05010925558E+00 1.04652449471E+00 1.03940632103E+00 1.02848067653E+00 1.01347275836E+00 9.94110046058E-01 9.70125846876E-01 9.41263404778E-01 9.07280619188E-01 8.67955415654E-01 8.23091807696E-01 7.72526681558E-01 7.16137326951E-01 6.53849723506E-01 5.85647576200E-01 5.11582070218E-01 4.31782288274E-01 3.46466197219E-01 2.55952067468E-01 1.60670134087E-01 6.11742435286E-02 -4.18468497977E-02 -1.47558966323E-01 -2.54973304537E-01 -3.62939235286E-01 -4.70139908403E-01 -5.75091664659E-01 -6.76148439366E-01 -7.71512558316E-01 -8.59253558718E-01 -9.37336912979E-01 -1.00366478239E+00 -1.05613116842E+00 -1.09269404254E+00 -1.11146719572E+00 -1.11083462171E+00 -1.08941325262E+00 -1.04864126263E+00 -9.87928600487E-01 -9.07643807707E-01 -8.09054122492E-01 -6.94550246245E-01 -5.67894250835E-01 -4.34487523636E-01 -3.01647502206E-01 -1.78888440356E-01 -7.80979712055E-02 -1.44082606604E-02 7.68522391035E-04 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 2.34739295343E-01 1 2 -2.22301119377E+00 2 2 -3.21954491232E+00 3 3 7.12175838777E+00 3 4 6.90628381876E+00 4 4 7.75008118390E+00 5 5 2.34557853380E+01 5 6 -3.21971317434E+01 6 6 4.48441182619E+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)) -4.93771521537E-01 Q_int 0.00000000000E+00 -6.35831338193E-12 -2.58698573455E-11 -5.92092360645E-11 -1.07078092862E-10 -1.70206107103E-10 -2.49352026566E-10 -3.45304736533E-10 -4.58884366878E-10 -5.90943438499E-10 -7.42368050449E-10 -9.14079109210E-10 -1.10703360157E-09 -1.32222591263E-09 -1.56068919051E-09 -1.82349675943E-09 -2.11176358279E-09 -2.42664777802E-09 -2.76935218502E-09 -3.14112599013E-09 -3.54326640734E-09 -3.97712041903E-09 -4.44408657812E-09 -4.94561687383E-09 -5.48321866328E-09 -6.05845667120E-09 -6.67295506016E-09 -7.32839957375E-09 -8.02653975521E-09 -8.76919124430E-09 -9.55823815488E-09 -1.03956355363E-08 -1.12834119213E-08 -1.22236719633E-08 -1.32185991670E-08 -1.42704587142E-08 -1.53816003894E-08 -1.65544616077E-08 -1.77915705499E-08 -1.90955494061E-08 -2.04691177348E-08 -2.19150959384E-08 -2.34364088619E-08 -2.50360895161E-08 -2.67172829329E-08 -2.84832501549E-08 -3.03373723646E-08 -3.22831551582E-08 -3.43242329699E-08 -3.64643736497E-08 -3.87074832020E-08 -4.10576106905E-08 -4.35189533135E-08 -4.60958616576E-08 -4.87928451345E-08 -5.16145776078E-08 -5.45659032169E-08 -5.76518424036E-08 -6.08775981499E-08 -6.42485624327E-08 -6.77703229048E-08 -7.14486698081E-08 -7.52896031292E-08 -7.92993400031E-08 -8.34843223764E-08 -8.78512249373E-08 -9.24069633219E-08 -9.71587026067E-08 -1.02113866097E-07 -1.07280144422E-07 -1.12665504945E-07 -1.18278201505E-07 -1.24126784493E-07 -1.30220111284E-07 -1.36567357027E-07 -1.43178025815E-07 -1.50061962240E-07 -1.57229363355E-07 -1.64690791048E-07 -1.72457184845E-07 -1.80539875166E-07 -1.88950597034E-07 -1.97701504262E-07 -2.06805184140E-07 -2.16274672622E-07 -2.26123470050E-07 -2.36365557421E-07 -2.47015413213E-07 -2.58088030812E-07 -2.69598936522E-07 -2.81564208224E-07 -2.94000494662E-07 -3.06925035413E-07 -3.20355681547E-07 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