Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 23 7 2013 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5S 5 0 2.00 0.00000000000 1.70000000000 -2.90420904200 5P 5 1 6.00 0.00000000000 1.90000000000 -1.68740512400 5D 5 2 1.00 0.00000000000 2.00000000000 -0.26084752900 6S 6 0 1.50 0.00000000000 1.70000000000 -0.29549760200 6P 6 1 0.50 0.00000000000 1.90000000000 -0.11849930400 4F 4 3 0.00 0.00000000000 2.00000000000 -0.36408097500 0 Version Number La Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 11.00000000000 Z valence -101.71217433000 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 3 Max angular momentum component 995 Number of points in mesh 6 8 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5S 0 2.00 5P 1 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2.35485185851E-03 2.46277314184E-03 2.57255810475E-03 2.68378631009E-03 2.79595713264E-03 2.90847985300E-03 3.02066275415E-03 3.13170110055E-03 3.24066400574E-03 3.34647996831E-03 3.44792111409E-03 3.54358591019E-03 3.63188039690E-03 3.71099765155E-03 3.77889556815E-03 3.83327266614E-03 3.87154195275E-03 3.89080262309E-03 3.88780959006E-03 3.85894063483E-03 3.80016119072E-03 3.70698656649E-03 3.57444165190E-03 3.39701792957E-03 3.16862786203E-03 2.88255661337E-03 2.53141106830E-03 2.10706637904E-03 1.60060993062E-03 1.00228315630E-03 3.01421177993E-04 -5.13609145168E-04 -1.45547261535E-03 -2.53792972735E-03 -3.77590106168E-03 -5.18553080695E-03 -6.78424902424E-03 -8.59083096452E-03 -1.06254527072E-02 -1.29097410609E-02 -1.54668164750E-02 -1.83213264196E-02 -2.14994674069E-02 -2.50289925271E-02 -2.89392019532E-02 -3.32609126863E-02 -3.80264040011E-02 -4.32693344835E-02 -4.90246257768E-02 -5.53283084894E-02 -6.22173243589E-02 -6.97292792787E-02 -7.79021404969E-02 -8.67738719534E-02 -9.63820003040E-02 -1.06763105269E-01 -1.17952226546E-01 -1.29982181022E-01 -1.42882782835E-01 -1.56679961051E-01 -1.71394768736E-01 -1.87042280419E-01 -2.03630374619E-01 -2.21158402274E-01 -2.39615742845E-01 -2.58980254949E-01 -2.79216631684E-01 -3.00274676044E-01 -3.22087518776E-01 -3.44569806613E-01 -3.67615899105E-01 -3.91098119320E-01 -4.14865116638E-01 -4.38740408768E-01 -4.62521185344E-01 -4.85977465590E-01 -5.08851718943E-01 -5.30859067811E-01 -5.51688206643E-01 -5.71003179293E-01 -5.88446166541E-01 -6.03641435827E-01 -6.16200604196E-01 -6.25729350309E-01 -6.31835689795E-01 -6.34139888554E-01 -6.32286031639E-01 -6.25955189231E-01 -6.14880013424E-01 -5.98860469538E-01 -5.77780233748E-01 -5.51623089758E-01 -5.20488412234E-01 -4.84604553438E-01 -4.44338640248E-01 -4.00200970165E-01 -3.52841869587E-01 -3.03038594116E-01 -2.51669633695E-01 -1.99673718747E-01 -1.47990969247E-01 -9.74841207994E-02 -4.88387166990E-02 -2.44277011550E-03 4.17511463855E-02 8.43748856129E-02 1.26793445005E-01 1.71235723775E-01 2.20881631561E-01 2.79870322927E-01 3.53183632999E-01 4.46347958180E-01 5.64888796981E-01 7.13468443708E-01 8.94644706800E-01 1.10721639496E+00 1.34418429864E+00 1.59047695950E+00 1.82080239660E+00 1.99834040356E+00 2.07555815483E+00 1.99932618788E+00 1.72384380690E+00 1.23728560008E+00 6.07888290633E-01 9.12533255165E-02 -7.90768631244E-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 12 Number of nonzero Dij 1 1 -7.57272705327E-01 1 2 -1.14238400460E+00 2 2 -3.63146099387E+00 3 3 -1.71859207987E+00 3 4 -1.26532855604E+00 4 4 -1.35915388516E+00 5 5 -8.81880341484E-01 5 6 -1.69822545405E+00 6 6 -1.94855669427E+00 7 7 7.70656546943E+01 7 8 6.74596119384E+01 8 8 5.76301536848E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.70000000000E+00 2 1.70000000000E+00 3 1.70000000000E+00 4 1.70000000000E+00 5 1.70000000000E+00 6 1.70000000000E+00 7 1.70000000000E+00 1 1 0 i j (l(j)) -5.30859743040E-01 Q_int 0.00000000000E+00 -2.94170163350E-12 -1.19688032094E-11 -2.73934133140E-11 -4.95401503150E-11 -7.87466035784E-11 -1.15363811100E-10 -1.59756754123E-10 -2.12304869340E-10 -2.73402579292E-10 -3.43459841604E-10 -4.22902717709E-10 -5.12173961753E-10 -6.11733630375E-10 -7.22059714102E-10 -8.43648791104E-10 -9.77016704100E-10 -1.12269926121E-09 -1.28125296163E-09 -1.45325574689E-09 -1.63930777876E-09 -1.84003224458E-09 -2.05607619100E-09 -2.28811138723E-09 -2.53683521869E-09 -2.80297161216E-09 -3.08727199361E-09 -3.39051627973E-09 -3.71351390442E-09 -4.05710488141E-09 -4.42216090430E-09 -4.80958648528E-09 -5.22032013395E-09 -5.65533557755E-09 -6.11564302412E-09 -6.60229047003E-09 -7.11636505343E-09 -7.65899445526E-09 -8.23134834942E-09 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