Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 13 4 15 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 3D 3 2 10.00 0.00000000000 1.70000000000 -2.17216568000 4S 4 0 2.00 0.00000000000 1.90000000000 -0.87822973400 4P 4 1 2.00 0.00000000000 1.90000000000 -0.29784866900 0 Version Number Ge Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 14.00000000000 Z valence -212.70514054200 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 873 Number of points in mesh 3 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3D 2 10.00 4S 0 2.00 4P 1 2.00 0.00000000000E+00 1.32408778375E-06 2.67080900025E-06 4.04055053644E-06 5.43370589256E-06 6.85067529519E-06 8.29186581221E-06 9.75769146978E-06 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6.91225576226E-01 7.72143090571E-01 8.51253215069E-01 9.28381752865E-01 1.00303823515E+00 1.07420114795E+00 1.14007130783E+00 1.19782640084E+00 1.24344165742E+00 1.27169178232E+00 1.27652554347E+00 1.25212068977E+00 1.19507759347E+00 1.10862550969E+00 1.00841271994E+00 8.98424980491E-01 7.75027879437E-01 6.42401218690E-01 5.05426287587E-01 3.69870698240E-01 2.42651240005E-01 1.31850185640E-01 4.69762117725E-02 -9.28740083447E-04 -4.20766361073E-04 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 9 Number of nonzero Dij 1 1 4.56979128513E-01 1 2 -2.16479713704E+00 2 2 -2.22524950649E+00 3 3 -3.44545926029E-02 3 4 -2.12843401363E+00 4 4 -1.22416791944E+00 5 5 2.36933011783E+01 5 6 -3.74095016725E+01 6 6 5.77509013554E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.40000000000E+00 2 1.40000000000E+00 3 1.40000000000E+00 4 1.40000000000E+00 5 1.40000000000E+00 1 1 0 i j (l(j)) -5.74400818559E-01 Q_int 0.00000000000E+00 -3.34412588866E-12 -1.36061333391E-11 -3.11408273366E-11 -5.63172339842E-11 -8.95191248137E-11 -1.31145559757E-10 -1.81611449429E-10 -2.41348137396E-10 -3.10804003136E-10 -3.90445086408E-10 -4.80755733777E-10 -5.82239268083E-10 -6.95418681640E-10 -8.20837354000E-10 -9.59059795150E-10 -1.11067241501E-09 -1.27628432018E-09 -1.45652813884E-09 -1.65206087485E-09 -1.86356479202E-09 -2.09174832963E-09 -2.33734705024E-09 -2.60112462097E-09 -2.88387382948E-09 -3.18641763565E-09 -3.50961026043E-09 -3.85433831302E-09 -4.22152195778E-09 -4.61211612224E-09 -5.02711174758E-09 -5.46753708316E-09 -5.93445902663E-09 -6.42898451102E-09 -6.95226194075E-09 -7.50548267801E-09 -8.08988258139E-09 -8.70674359850E-09 -9.35739541457E-09 -1.00432171588E-08 -1.07656391709E-08 -1.15261448288E-08 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