Generated using Vanderbilt code, version 7 3 6 Author: unknown Generation date: 14 9 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 -3.44133078900 3P 3 1 6.00 0.00000000000 1.80000000000 -2.05631079300 4S 4 0 2.00 0.00000000000 1.70000000000 -0.28434500100 3D 3 2 0.00 0.00000000000 2.00000000000 -0.15670185700 0 Version Number Ca Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 10.00000000000 Z valence -74.74616997000 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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8.65843568309E-01 9.23512420244E-01 9.77121587962E-01 1.02608480781E+00 1.06992581879E+00 1.10831559701E+00 1.14110925974E+00 1.16837930257E+00 1.19044056182E+00 1.20786080219E+00 1.22144918499E+00 1.23221318050E+00 1.24127297040E+00 1.24972140034E+00 1.25841767874E+00 1.26770517762E+00 1.27704923437E+00 1.28460181947E+00 1.28671925028E+00 1.27749107221E+00 1.24838882990E+00 1.18822134114E+00 1.08365766659E+00 9.39027633688E-01 7.47794721393E-01 5.13519546814E-01 2.60420061684E-01 5.47246674260E-02 -2.95960018043E-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 1.07325939521E-01 1 2 -4.04646155331E-01 2 2 -6.16655862227E-01 3 3 3.25513258025E+00 3 4 5.03779321941E+00 4 4 7.66031349643E+00 5 5 4.08258263563E+01 5 6 6.39394619069E+00 6 6 9.90966395651E-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)) -2.71211016682E-01 Q_int 0.00000000000E+00 -1.61888536281E-11 -6.58670481899E-11 -1.50752188266E-10 -2.72630722603E-10 -4.33360482301E-10 -6.34873309319E-10 -8.79177778474E-10 -1.16836201620E-09 -1.50459661946E-09 -1.89013767828E-09 -2.32732990564E-09 -2.81860987826E-09 -3.36650939242E-09 -3.97365893863E-09 -4.64279129942E-09 -5.37674527450E-09 -6.17846953770E-09 -7.05102663043E-09 -7.99759709627E-09 -9.02148376169E-09 -1.01261161680E-08 -1.13150551599E-08 -1.25919976358E-08 -1.39607814656E-08 -1.54253905828E-08 -1.69899602547E-08 -1.86587825398E-08 -2.04363119360E-08 -2.23271712294E-08 -2.43361575469E-08 -2.64682486240E-08 -2.87286092914E-08 -3.11225981902E-08 -3.36557747236E-08 -3.63339062525E-08 -3.91629755436E-08 -4.21491884797E-08 -4.52989820401E-08 -4.86190325616E-08 -5.21162642886E-08 -5.57978582242E-08 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