Generated using Vanderbilt code, version 7 3 4 Author: unknown Generation date: 4 3 5 Automatically converted from original format 0 The Pseudo was generated with a Non-Relativistic Calculation 1.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 10.00000000000 1.10000000000 -1.35406386643 2P 2 1 3.00 10.00000000000 1.10000000000 -0.51889062940 0 Version Number N Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA LYP B88 BLYP BLYP Exchange-Correlation functional 5.00000000000 Z valence -19.28646284037 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 1 Max angular momentum component 729 Number of points in mesh 2 4 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 3.00 0.00000000000E+00 6.05297272571E-06 1.22094125726E-05 1.84710881666E-05 2.48397983660E-05 3.13173727780E-05 3.79056722844E-05 4.46065895761E-05 5.14220496971E-05 5.83540105970E-05 6.54044636943E-05 7.25754344475E-05 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1.42778107243E-03 1.75476876090E-02 3.47765531964E-02 5.31412338928E-02 7.26648757237E-02 9.33662490518E-02 1.15259024778E-01 1.38350989457E-01 1.62643199182E-01 1.88129071267E-01 2.14793414617E-01 2.42611400143E-01 2.71547473734E-01 3.01554216521E-01 3.32571157744E-01 3.64523548611E-01 3.97321107083E-01 4.30856746467E-01 4.65005303913E-01 4.99622287395E-01 5.34542665180E-01 5.69579723821E-01 6.04524027413E-01 6.39142514509E-01 6.73177775072E-01 7.06347555606E-01 7.38344546866E-01 7.68836514595E-01 7.97466840337E-01 8.23855546702E-01 8.47600885817E-01 8.68281577865E-01 8.85459789625E-01 8.98684948033E-01 9.07498485348E-01 9.11439612652E-01 9.10052215581E-01 9.02892959277E-01 8.89540678557E-01 8.69607112028E-01 8.42749015261E-01 8.08681656146E-01 7.67193653009E-01 7.18163064466E-01 6.61574572636E-01 5.97537522105E-01 5.26304480188E-01 4.48289870451E-01 3.64088099321E-01 2.74490445090E-01 1.80499808893E-01 8.33422415535E-02 -1.55260396078E-02 -1.14417638025E-01 -2.11420671932E-01 -3.04415074131E-01 -3.91100567315E-01 -4.69038505137E-01 -5.35709813304E-01 -5.88591196532E-01 -6.25251552067E-01 -6.43470089497E-01 -6.41376942836E-01 -6.17615984944E-01 -5.71528039751E-01 -5.03350630093E-01 -4.14427700979E-01 -3.07419321392E-01 -1.86497111835E-01 -5.75060229195E-02 7.19328751325E-02 1.92410610092E-01 2.92848643627E-01 3.60793367300E-01 3.82938627761E-01 3.45931342966E-01 2.37513504935E-01 4.80436819595E-02 -2.27582540662E-01 -5.87638152167E-01 -1.02099676274E+00 -1.50451246019E+00 -2.00075534099E+00 -2.45679036980E+00 -2.80509844938E+00 -2.96830828397E+00 -2.87191017051E+00 -2.46294858962E+00 -1.74755494759E+00 -8.48455429844E-01 -1.28289253421E-01 1.02249473145E-02 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 -5.13829504976E-02 1 2 4.21567576935E+00 2 2 -5.26240835999E+00 3 3 4.34703476327E+01 3 4 -4.11365056342E+01 4 4 3.86465008692E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 8.00000000000E-01 2 8.00000000000E-01 3 8.00000000000E-01 1 1 0 i j (l(j)) -4.98579419583E-01 Q_int 0.00000000000E+00 -6.09878632287E-10 -2.48139282528E-09 -5.67924946251E-09 -1.02707489734E-08 -1.63258809529E-08 -2.39174231844E-08 -3.31210441839E-08 -4.40154093899E-08 -5.66822911258E-08 -7.12066824670E-08 -8.76769151498E-08 -1.06184781662E-07 -1.26825661662E-07 -1.49698652882E-07 -1.74906706659E-07 -2.02556768277E-07 -2.32759922261E-07 -2.65631542826E-07 -3.01291449630E-07 -3.39864069041E-07 -3.81478601101E-07 -4.26269192382E-07 -4.74375114939E-07 -5.25940951590E-07 -5.81116787716E-07 -6.40058409832E-07 -7.02927511151E-07 -7.69891904391E-07 -8.41125742075E-07 -9.16809744585E-07 -9.97131436245E-07 -1.08228538970E-06 -1.17247347890E-06 -1.26790514095E-06 -1.36879764721E-06 -1.47537638388E-06 -1.58787514242E-06 -1.70653642023E-06 -1.83161173181E-06 -1.96336193090E-06 -2.10205754388E-06 -2.24797911485E-06 -2.40141756285E-06 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