Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 13 4 15 Automatically converted from original format 0 The Pseudo was generated with a Non-Relativistic Calculation 1.25000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 0.00000000000 1.25000000000 -0.68981981300 2P 2 1 1.00 0.00000000000 1.25000000000 -0.27358247800 0 Version Number B Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 3.00000000000 Z valence -5.83482016484 Total energy 0.00000 0.00000 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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-4.90527585987E-01 -4.12863173498E-01 -3.30827547640E-01 -2.44550520357E-01 -1.54212485014E-01 -6.00500292720E-02 3.76382043420E-02 1.38485495246E-01 2.42050901112E-01 3.47813114113E-01 4.55164435043E-01 5.63405011652E-01 6.71737565098E-01 7.79262813943E-01 8.84975929686E-01 9.87764361774E-01 1.08640750035E+00 1.17957868288E+00 1.26585022243E+00 1.34370218373E+00 1.41153586211E+00 1.46769301396E+00 1.51048214787E+00 1.53821338025E+00 1.54924363103E+00 1.54203427389E+00 1.51522365886E+00 1.46771740679E+00 1.39879977563E+00 1.30827001517E+00 1.19660818451E+00 1.06517568115E+00 9.16456477777E-01 7.54346056268E-01 5.84495992591E-01 4.14723444845E-01 2.55495595149E-01 1.20505054103E-01 2.73111917941E-02 2.30667745768E-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 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 6.76258782935E-01 1 2 -4.85302640877E+00 2 2 -4.69701111342E+00 3 3 4.18112799916E+00 3 4 5.66662551092E+00 4 4 7.16715248769E+00 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)) -4.41826311619E-01 Q_int 0.00000000000E+00 -1.26018173284E-10 -5.12579899461E-10 -1.17282332606E-09 -2.12040430421E-09 -3.36951515273E-09 -4.93490407876E-09 -6.83189527733E-09 -9.07640973341E-09 -1.16849867506E-08 -1.46748062311E-08 -1.80637117337E-08 -2.18702343350E-08 -2.61136173234E-08 -3.08138417525E-08 -3.59916528852E-08 -4.16685875575E-08 -4.78670024953E-08 -5.46101036149E-08 -6.19219763428E-08 -6.98276169887E-08 -7.83529652084E-08 -8.75249375932E-08 -9.73714624254E-08 -1.07921515639E-07 -1.19205158029E-07 -1.31253573747E-07 -1.44099110133E-07 -1.57775318930E-07 -1.72316998915E-07 -1.87760240021E-07 -2.04142468971E-07 -2.21502496496E-07 -2.39880566192E-07 -2.59318405051E-07 -2.79859275755E-07 -3.01548030759E-07 -3.24431168257E-07 -3.48556890069E-07 -3.73975161528E-07 -4.00737773439E-07 -4.28898406165E-07 -4.58512695929E-07 -4.89638303401E-07 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