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 1.50000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 0.00000000000 1.50000000000 -1.06594235500 4P 4 1 3.00 0.00000000000 1.50000000000 -0.38194264600 0 Version Number As Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 5.00000000000 Z valence -39.60856762490 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 875 Number of points in mesh 2 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 3.00 0.00000000000E+00 1.28396391151E-06 2.58987539418E-06 3.91810961109E-06 5.26904813824E-06 6.64307907412E-06 8.04059715123E-06 9.46200384948E-06 1.09077075115E-05 1.23781234600E-05 1.38736741170E-05 1.53947891252E-05 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1.06761232336E+00 1.04114597512E+00 9.96880840678E-01 9.33584022636E-01 8.50262187068E-01 7.46241018410E-01 6.21255207109E-01 4.75549185919E-01 3.09988702140E-01 1.26183227868E-01 -7.33807747192E-02 -2.85195523589E-01 -5.04575852174E-01 -7.25489865075E-01 -9.40373332435E-01 -1.13992262613E+00 -1.31285779409E+00 -1.44564290019E+00 -1.52214478722E+00 -1.52320369632E+00 -1.43909376411E+00 -1.36319359953E+00 -1.29311072981E+00 -1.22828324697E+00 -1.16662236820E+00 -1.10414369034E+00 -1.03476378861E+00 -9.50451079676E-01 -8.42059678238E-01 -7.01341768949E-01 -5.24888782083E-01 -3.21224232480E-01 -1.21841168508E-01 -6.94281063576E-03 5.86889799480E-04 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 0.00000000000E+00 9 Number of nonzero Dij 1 1 -5.35746306030E+00 1 2 -2.07754456042E+00 2 2 -2.35909036772E+01 3 3 -1.57503650488E+01 3 4 -1.65742520140E+01 4 4 -5.02617515021E+01 5 5 -2.38806203568E+01 5 6 2.76987101769E+01 6 6 -5.63606429199E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.30000000000E+00 2 1.30000000000E+00 3 1.30000000000E+00 4 1.30000000000E+00 5 1.30000000000E+00 1 1 0 i j (l(j)) -7.52237921586E-01 Q_int 0.00000000000E+00 -1.50683800161E-11 -6.13082146201E-11 -1.40318228417E-10 -2.53761225293E-10 -4.03366450932E-10 -5.90932039390E-10 -8.18327546705E-10 -1.08749657456E-09 -1.40045948717E-09 -1.75931622462E-09 -2.16624921612E-09 -2.62352639651E-09 -3.13350432980E-09 -3.69863144335E-09 -4.32145137668E-09 -5.00460644871E-09 -5.75084124790E-09 -6.56300634918E-09 -7.44406216245E-09 -8.39708291700E-09 -9.42526078676E-09 -1.05319101611E-08 -1.17204720666E-08 -1.29945187445E-08 -1.43577583899E-08 -1.58140400578E-08 -1.73673587423E-08 -1.90218606345E-08 -2.07818485655E-08 -2.26517876413E-08 -2.46363110757E-08 -2.67402262286E-08 -2.89685208563E-08 -3.13263695821E-08 -3.38191405936E-08 -3.64524025756E-08 -3.92319318867E-08 -4.21637199874E-08 -4.52539811292E-08 -4.85091603131E-08 -5.19359415279E-08 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