Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 3 2 2014 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.40000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5S 5 0 2.00 0.00000000000 1.35000000000 -7.11995568800 5P 5 1 6.00 0.00000000000 1.45000000000 -4.12044284700 5D 5 2 5.50 0.00000000000 1.45000000000 -0.81186753500 6S 6 0 2.00 0.00000000000 1.35000000000 -0.73868930400 6P 6 1 0.00 0.00000000000 1.45000000000 -0.31338403700 0 Version Number Os Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 16.00000000000 Z valence -197.37517707600 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 3 Max angular momentum component 983 Number of points in mesh 5 8 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5S 0 2.00 5P 1 6.00 5D 2 5.50 6S 0 2.00 6P 1 0.00 0.00000000000E+00 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4.17986796927E-02 3.14703254738E-02 1.95107217193E-02 5.77355656808E-03 -9.89317874206E-03 -2.76462128021E-02 -4.76457241620E-02 -7.00537313829E-02 -9.50320935832E-02 -1.22740064786E-01 -1.53331343844E-01 -1.86950554852E-01 -2.23729092170E-01 -2.63780258739E-01 -3.07193627457E-01 -3.54028552408E-01 -4.04306761489E-01 -4.58003963002E-01 -5.15040409076E-01 -5.75270366998E-01 -6.38470465998E-01 -7.04326907443E-01 -7.72421550361E-01 -8.42216919279E-01 -9.13040217190E-01 -9.84066476386E-01 -1.05430103009E+00 -1.12256155211E+00 -1.18745997485E+00 -1.24738466982E+00 -1.30048334292E+00 -1.34464716733E+00 -1.37749673050E+00 -1.39637041194E+00 -1.39831581151E+00 -1.38008480586E+00 -1.33813270135E+00 -1.26862174332E+00 -1.16742891506E+00 -1.03015745910E+00 -8.52150850040E-01 -6.22874945361E-01 -3.93838599610E-01 -1.63681199955E-01 6.46103804562E-02 2.87573058987E-01 5.01258508751E-01 7.01225856728E-01 8.82574402448E-01 1.03999176764E+00 1.16787036148E+00 1.26046857536E+00 1.31218738746E+00 1.31794855765E+00 1.27377016480E+00 1.17754923451E+00 1.03018667120E+00 8.37112426464E-01 6.10407121366E-01 3.71724178383E-01 1.55777440063E-01 2.00657371473E-02 -1.24441580522E-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 12 Number of nonzero Dij 1 1 -5.29514782336E+00 1 2 1.42950429431E+00 2 2 -1.17823602010E+01 3 3 -7.19810355742E+00 3 4 -1.74230798079E+00 4 4 -1.00358771716E+01 5 5 -6.01977196288E+00 5 6 1.96666614850E+00 6 6 2.45540365387E+01 7 7 4.57003496819E+00 7 8 1.03676244658E+01 8 8 2.24173068381E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.15000000000E+00 2 1.15000000000E+00 3 1.15000000000E+00 4 1.15000000000E+00 5 1.15000000000E+00 6 1.15000000000E+00 7 1.15000000000E+00 1 1 0 i j (l(j)) -5.39282577870E-01 Q_int 0.00000000000E+00 -5.62537366482E-13 -2.28812511149E-12 -5.23541111773E-12 -9.46535426573E-12 -1.50413081958E-11 -2.20291080005E-11 -3.04971599483E-11 -4.05165343427E-11 -5.21610616248E-11 -6.55074318313E-11 -8.06352975217E-11 -9.76273802965E-11 -1.16569581028E-10 -1.37551093929E-10 -1.60664524600E-10 -1.86006012180E-10 -2.13675355748E-10 -2.43776145122E-10 -2.76415896206E-10 -3.11706191034E-10 -3.49762822686E-10 -3.90705945230E-10 -4.34660228867E-10 -4.81755020461E-10 -5.32124509634E-10 -5.85907900615E-10 -6.43249590051E-10 -7.04299350971E-10 -7.69212523116E-10 -8.38150209865E-10 -9.11279481972E-10 -9.88773588340E-10 -1.07081217410E-09 -1.15758150621E-09 -1.24927470684E-09 -1.34609199490E-09 -1.44824093573E-09 -1.55593669963E-09 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