Generated using Vanderbilt code, version 7 3 5 Author: unknown Generation date: 20 6 2004 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.60000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 10.00000000000 1.60000000000 -2.20091351283 2P 2 1 5.00 10.00000000000 1.80000000000 -0.82338483917 0 Version Number F Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 7.00000000000 Z valence -48.53138640105 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 1 Max angular momentum component 799 Number of points in mesh 2 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 5.00 0.00000000000E+00 4.70786767555E-06 9.49620977865E-06 1.43664019073E-05 1.93198431735E-05 2.43579566051E-05 2.94821895545E-05 3.46940141148E-05 3.99949275422E-05 4.53864526866E-05 5.08701384289E-05 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-1.11332085355E+00 -8.25775284635E-01 -5.68634117194E-01 -3.50293811735E-01 -1.79060151298E-01 -6.24104930760E-02 -1.03868389351E-02 -2.48854106694E-03 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 12 Number of nonzero Dij 1 1 -3.09660973240E-01 1 2 4.67512783744E-01 1 3 5.61043155366E-01 2 2 3.64958325451E+00 2 3 2.05958490571E+00 3 3 8.71300543533E-01 4 4 1.91113671991E+02 4 5 -5.91511618620E+01 4 6 -3.02939745420E+01 5 5 1.69342938904E+01 5 6 9.61308148452E+00 6 6 4.62234065192E+00 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 1 1 0 i j (l(j)) 1.14896750623E-02 Q_int 0.00000000000E+00 -6.04611474720E-12 -2.45996251779E-11 -5.63020118000E-11 -1.01820466607E-10 -1.61848841019E-10 -2.37108627562E-10 -3.28349976458E-10 -4.36352748354E-10 -5.61927604457E-10 -7.05917135371E-10 -8.69197030007E-10 -1.05267728595E-09 -1.25730346277E-09 -1.48405797966E-09 -1.73396145918E-09 -2.00807411846E-09 -2.30749720966E-09 -2.63337451142E-09 -2.98689387302E-09 -3.36928881308E-09 -3.78184017481E-09 -4.22587783964E-09 -4.70278250134E-09 -5.21398750280E-09 -5.76098073751E-09 -6.34530661811E-09 -6.96856811432E-09 -7.63242886265E-09 -8.33861535038E-09 -9.08891917646E-09 -9.88519939193E-09 -1.07293849227E-08 -1.16234770775E-08 -1.25695521439E-08 -1.35697640758E-08 -1.46263472753E-08 -1.57416194715E-08 -1.69179847017E-08 -1.81579363963E-08 -1.94640605721E-08 -2.08390391374E-08 -2.22856533139E-08 -2.38067871771E-08 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