Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 23 7 2013 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.80000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 0.00000000000 1.70000000000 -3.45127325800 3P 3 1 6.00 0.00000000000 1.80000000000 -2.05426869200 4S 4 0 2.00 0.00000000000 1.70000000000 -0.27670567800 3D 3 2 0.00 0.00000000000 2.00000000000 -0.14379607100 0 Version Number Ca Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 10.00000000000 Z valence -74.68976862910 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 845 Number of points in mesh 4 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 6.00 4S 0 2.00 3D 2 0.00 0.00000000000E+00 2.11854045400E-06 4.27329440039E-06 6.46488085830E-06 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9.84131920578E-01 1.03440602389E+00 1.07973633537E+00 1.11963681772E+00 1.15376617938E+00 1.18196463589E+00 1.20428742245E+00 1.22103067538E+00 1.23274387076E+00 1.24022143217E+00 1.24446449347E+00 1.24660234299E+00 1.24776212322E+00 1.24887548120E+00 1.25041291764E+00 1.25204189369E+00 1.25221524966E+00 1.24771502054E+00 1.23320737404E+00 1.20091299507E+00 1.14057205055E+00 1.03996219334E+00 9.01069547921E-01 7.17569380991E-01 4.92806464741E-01 2.49953069184E-01 5.25767398511E-02 -2.87456827249E-03 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 1.19365245510E-01 1 2 -4.12699712748E-01 2 2 -6.38862024218E-01 3 3 3.49242395463E+00 3 4 5.21185507020E+00 4 4 7.67199790858E+00 5 5 4.16123847924E+01 5 6 4.11915999301E+00 6 6 3.95307305782E-01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.50000000000E+00 2 1.50000000000E+00 3 1.50000000000E+00 4 1.50000000000E+00 5 1.50000000000E+00 1 1 0 i j (l(j)) -2.74888214663E-01 Q_int 0.00000000000E+00 -1.63607845890E-11 -6.65665779495E-11 -1.52353226188E-10 -2.75526150728E-10 -4.37962913446E-10 -6.41615873100E-10 -8.88514936233E-10 -1.18077040587E-09 -1.52057593143E-09 -1.91021156336E-09 -2.35204691626E-09 -2.84854444410E-09 -3.40226283167E-09 -4.01586050617E-09 -4.69209927317E-09 -5.43384808136E-09 -6.24408692047E-09 -7.12591085710E-09 -8.08253421326E-09 -9.11729489252E-09 -1.02336588591E-08 -1.14352247749E-08 -1.27257288007E-08 -1.41090495660E-08 -1.55892133147E-08 -1.71703992323E-08 -1.88569449600E-08 -2.06533523044E-08 -2.25642931466E-08 -2.45946155611E-08 -2.67493501482E-08 -2.90337165909E-08 -3.14531304409E-08 -3.40132101441E-08 -3.67197843127E-08 -3.95788992522E-08 -4.25968267541E-08 -4.57800721604E-08 -4.91353827129E-08 -5.26697561937E-08 -5.63904498707E-08 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