Generated using Vanderbilt code, version 7 3 4 Author: CAMPOS Generation date: 9 12 2003 rinner=1.20, rpcor=1.0 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 10.00000000000 2.00000000000 -3.46341305400 3P 3 1 6.00 10.00000000000 2.20000000000 -2.06270274800 4S 4 0 2.00 10.00000000000 2.00000000000 -0.27907580300 3D 3 2 0.00 10.00000000000 2.40000000000 -0.14708541300 0 Version Number Ca Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 10.00000000000 Z valence -74.66087607390 Total energy 0.0000000 0.0000000 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 8.69392942809E-06 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8.45496360152E+01 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 4 1.20000000000E+00 5 1.20000000000E+00 1 1 0 i j (l(j)) -1.55881387740E-02 Q_int 0.00000000000E+00 -1.79841462358E-11 -7.31714952748E-11 -1.67470128604E-10 -3.02864606474E-10 -4.81418787565E-10 -7.05278748978E-10 -9.76675810103E-10 -1.29792966397E-09 -1.67145161984E-09 -2.09974796096E-09 -2.58542342151E-09 -3.13118478681E-09 -3.73984462129E-09 -4.41432512847E-09 -5.15766214775E-09 -5.97300929264E-09 -6.86364223548E-09 -7.83296314372E-09 -8.88450527302E-09 -1.00219377227E-08 -1.12490703593E-08 -1.25698589137E-08 -1.39884102582E-08 -1.55089878705E-08 -1.71360174892E-08 -1.88740929695E-08 -2.07279823451E-08 -2.27026341035E-08 -2.48031836826E-08 -2.70349601952E-08 -2.94034933913E-08 -3.19145208644E-08 -3.45739955115E-08 -3.73880932553E-08 -4.03632210380E-08 -4.35060250955E-08 -4.68233995224E-08 -5.03224951377E-08 -5.40107286616E-08 -5.78957922145E-08 -6.19856631484E-08 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