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 2.10000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 0.00000000000 2.20000000000 -4.03322814700 3P 3 1 6.00 0.00000000000 2.20000000000 -2.46577769300 4S 4 0 2.00 0.00000000000 2.20000000000 -0.30782953400 3D 3 2 1.00 0.00000000000 2.20000000000 -0.23861715400 4P 4 1 0.00 0.00000000000 2.20000000000 -0.10661135500 0 Version Number Sc Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 11.00000000000 Z valence -93.88175940280 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 849 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 4S 0 2.00 3D 2 1.00 4P 1 0.00 0.00000000000E+00 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-9.45828148635E-01 -1.00536326563E+00 -1.05609036836E+00 -1.09698361500E+00 -1.12710075748E+00 -1.14561518177E+00 -1.15184969118E+00 -1.14531096830E+00 -1.12572322056E+00 -1.09305902016E+00 -1.04756472496E+00 -9.89777152281E-01 -9.20527308994E-01 -8.40925994070E-01 -7.52324929851E-01 -6.56245775957E-01 -5.54267904666E-01 -4.47864158962E-01 -3.38172237620E-01 -2.25685462589E-01 -1.09987238250E-01 -3.27469889322E-02 -1.58953385891E-03 3.10192410974E-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 9 Number of nonzero Dij 1 1 -1.25807466515E-01 1 2 -1.62706678299E+00 2 2 8.11455283596E+00 3 3 1.14821118691E+01 3 4 -1.76941746281E+01 4 4 2.63172442338E+01 5 5 3.53322108140E+01 5 6 3.73574013128E+01 6 6 3.93780056594E+01 6 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)) 2.82418670574E-01 Q_int 0.00000000000E+00 -7.73950460772E-12 -3.14894639645E-11 -7.20710238302E-11 -1.30338242717E-10 -2.07179305331E-10 -3.03517779204E-10 -4.20313916011E-10 -5.58565999153E-10 -7.19311739217E-10 -9.03629718987E-10 -1.11264088974E-09 -1.34751012063E-09 -1.60944780300E-09 -1.89971151152E-09 -2.21960772426E-09 -2.57049360353E-09 -2.95377883983E-09 -3.37092756105E-09 -3.82346030904E-09 -4.31295608620E-09 -4.84105447426E-09 -5.40945782791E-09 -6.01993354583E-09 -6.67431642194E-09 -7.37451107943E-09 -8.12249449072E-09 -8.92031858619E-09 -9.77011295475E-09 -1.06740876396E-08 -1.16345360324E-08 -1.26538378692E-08 -1.37344623317E-08 -1.48789712579E-08 -1.60900224651E-08 -1.73703731902E-08 -1.87228836506E-08 -2.01505207298E-08 -2.16563617930E-08 -2.32435986367E-08 -2.49155415756E-08 -2.66756236749E-08 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