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 1.80000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 10.00000000000 1.80000000000 -2.93834914809 4P 4 1 6.00 10.00000000000 2.00000000000 -1.61526678058 4D 4 2 1.00 10.00000000000 2.20000000000 -0.06914131565 5S 5 0 1.00 10.00000000000 1.80000000000 -0.24403572257 5P 5 1 0.00 10.00000000000 2.00000000000 -0.09100139577 0 Version Number Sr Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 10.00000000000 Z valence -70.06434185773 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 883 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 6.00 4D 2 1.00 5S 0 1.00 5P 1 0.00 0.00000000000E+00 1.11502129158E-06 2.24910231600E-06 3.40256887279E-06 4.57575233058E-06 5.76898972226E-06 6.98262384186E-06 8.21700334297E-06 9.47248283894E-06 1.07494230047E-05 1.20481906805E-05 1.33691589772E-05 1.47127073833E-05 1.60792218743E-05 1.74690950235E-05 1.88827261144E-05 2.03205212559E-05 2.17828934987E-05 2.32702629542E-05 2.47830569146E-05 2.63217099766E-05 2.78866641653E-05 2.94783690618E-05 3.10972819321E-05 3.27438678585E-05 3.44185998733E-05 3.61219590947E-05 3.78544348647E-05 3.96165248901E-05 4.14087353853E-05 4.32315812177E-05 4.50855860556E-05 4.69712825187E-05 4.88892123312E-05 5.08399264772E-05 5.28239853590E-05 5.48419589584E-05 5.68944270002E-05 5.89819791187E-05 6.11052150273E-05 6.32647446905E-05 6.54611884994E-05 6.76951774498E-05 6.99673533236E-05 7.22783688729E-05 7.46288880077E-05 7.70195859866E-05 7.94511496111E-05 8.19242774222E-05 8.44396799016E-05 8.69980796760E-05 8.96002117239E-05 9.22468235876E-05 9.49386755875E-05 9.76765410406E-05 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8.75918195085E-01 7.86242608770E-01 7.07222109358E-01 6.22674210813E-01 5.35376301447E-01 4.47288253221E-01 3.60623351748E-01 2.77812533420E-01 2.01437528927E-01 1.34137280351E-01 7.84530603935E-02 3.66344836835E-02 1.03099042927E-02 3.91087332070E-04 -1.61851102828E-05 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 4.53944514317E-01 1 2 -1.70660380585E+00 2 2 -2.22536367771E+00 3 3 3.94458874578E+00 3 4 3.26175471397E+00 4 4 3.95976286398E+00 5 5 1.65013308212E+01 5 6 4.98426663607E+00 6 6 2.00474661718E+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 4 1.20000000000E+00 5 1.20000000000E+00 1 1 0 i j (l(j)) -4.82582863713E-01 Q_int 0.00000000000E+00 -6.44116087747E-12 -2.62069361842E-11 -5.99807200454E-11 -1.08473298050E-10 -1.72423857132E-10 -2.52601031397E-10 -3.49803985133E-10 -4.64863534338E-10 -5.98643308077E-10 -7.52040951089E-10 -9.25989369074E-10 -1.12145801815E-09 -1.33945424006E-09 -1.58102464462E-09 -1.84725654125E-09 -2.13927942106E-09 -2.45826649152E-09 -2.80543626530E-09 -3.18205420535E-09 -3.58943442809E-09 -4.02894146679E-09 -4.50199209723E-09 -5.01005722774E-09 -5.55466385597E-09 -6.13739709470E-09 -6.75990226898E-09 -7.42388708726E-09 -8.13112388900E-09 -8.88345197131E-09 -9.68277999769E-09 -1.05310884913E-08 -1.14304324163E-08 -1.23829438493E-08 -1.33908347455E-08 -1.44563998016E-08 -1.55820194192E-08 -1.67701627725E-08 -1.80233909838E-08 -1.93443604100E-08 -2.07358260446E-08 -2.22006450394E-08 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