Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 3 2 2014 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.60000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5S 5 0 2.00 0.00000000000 1.45000000000 -6.64018174000 5P 5 1 6.00 0.00000000000 1.50000000000 -3.82282482900 5D 5 2 4.50 0.00000000000 1.60000000000 -0.72964178000 6S 6 0 2.00 0.00000000000 1.45000000000 -0.71248646500 6P 6 1 0.00 0.00000000000 1.50000000000 -0.31049500300 0 Version Number Re Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 15.00000000000 Z valence -189.18622532400 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 3 Max angular momentum component 981 Number of points in mesh 5 8 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5S 0 2.00 5P 1 6.00 5D 2 4.50 6S 0 2.00 6P 1 0.00 0.00000000000E+00 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4.63717879392E-03 4.96634959218E-03 5.31912125442E-03 5.69720383877E-03 6.10243233914E-03 6.53677572655E-03 7.00234678318E-03 7.50141247646E-03 8.03640522412E-03 8.60993478650E-03 9.22480114406E-03 9.88400810889E-03 1.05907780014E-02 1.13485672428E-02 1.21610829786E-02 1.30323009148E-02 1.39664841495E-02 1.49682034238E-02 1.60423584418E-02 1.71942007610E-02 1.84293578430E-02 1.97538587973E-02 2.11741614038E-02 2.26971809085E-02 2.43303202059E-02 2.60815018610E-02 2.79592015822E-02 2.99724835450E-02 3.21310372704E-02 3.44452161331E-02 3.69260776241E-02 3.95854248966E-02 4.24358500394E-02 4.54907783484E-02 4.87645140088E-02 5.22722863797E-02 5.60302971880E-02 6.00557676467E-02 6.43669857437E-02 6.89833524817E-02 7.39254271613E-02 7.92149702676E-02 8.48749837445E-02 9.09297471790E-02 9.74048488350E-02 1.04327210459E-01 1.11725103645E-01 1.19628156782E-01 1.28067349532E-01 1.37074993514E-01 1.46684695404E-01 1.56931300466E-01 1.67850812004E-01 1.79480283892E-01 1.91857680782E-01 2.05021702157E-01 2.19011563788E-01 2.33866731542E-01 2.49626600203E-01 2.66330110207E-01 2.84015294742E-01 3.02718747542E-01 3.22475003177E-01 3.43315818287E-01 3.65269344265E-01 3.88359178286E-01 4.12603281879E-01 4.38012752643E-01 4.64590437247E-01 4.92329370441E-01 5.21211027721E-01 5.51203376311E-01 5.82258712314E-01 6.14311270340E-01 6.47274594216E-01 6.81038659349E-01 7.15466737889E-01 7.50392003266E-01 7.85613871600E-01 8.20894085028E-01 8.55952544421E-01 8.90462909047E-01 9.24047984880E-01 9.56274935926E-01 9.86650359293E-01 1.01461527985E+00 1.03954012861E+00 1.06071978574E+00 1.07736877948E+00 1.08861674681E+00 1.09350427487E+00 1.09097924929E+00 1.07989384670E+00 1.05900230510E+00 1.02695960383E+00 9.82321162115E-01 9.23543635648E-01 8.48986831285E-01 7.56916679593E-01 6.45509078746E-01 5.12854253639E-01 3.56961029841E-01 1.71504221811E-01 -9.85885897806E-03 -1.88089586854E-01 -3.61121270075E-01 -5.26648211647E-01 -6.82100580855E-01 -8.24654614701E-01 -9.51221427608E-01 -1.05848196637E+00 -1.14291252980E+00 -1.20087640606E+00 -1.22873344123E+00 -1.22305483804E+00 -1.18091248270E+00 -1.10035086628E+00 -9.81045288183E-01 -8.25293914356E-01 -6.39411374175E-01 -4.35744854255E-01 -2.35520413118E-01 -7.26510333354E-02 -1.17638183449E-03 -1.49592399059E-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 12 Number of nonzero Dij 1 1 -4.03865192729E+00 1 2 1.15908503590E+00 2 2 -7.28481969587E+00 3 3 -4.27346396800E+00 3 4 1.02629926414E+00 4 4 6.87372209269E+00 5 5 1.11047898621E+00 5 6 4.62938979273E+00 6 6 5.26820582197E+00 7 7 5.74906030628E+00 7 8 -9.15753446531E+00 8 8 1.58760064906E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.15000000000E+00 2 1.15000000000E+00 3 1.15000000000E+00 4 1.15000000000E+00 5 1.15000000000E+00 6 1.15000000000E+00 7 1.15000000000E+00 1 1 0 i j (l(j)) -4.68315856445E-01 Q_int 0.00000000000E+00 -4.85640218082E-13 -1.97534536255E-12 -4.51974632880E-12 -8.17146910362E-12 -1.29852070773E-11 -1.90177958852E-11 -2.63282908669E-11 -3.49780472312E-11 -4.50308030226E-11 -5.65527649826E-11 -6.96126974080E-11 -8.42820141079E-11 -1.00634873566E-10 -1.18748277418E-10 -1.38702172361E-10 -1.60579555603E-10 -1.84466583995E-10 -2.10452686941E-10 -2.38630683246E-10 -2.69096902021E-10 -3.01951307784E-10 -3.37297629906E-10 -3.75243496551E-10 -4.15900573259E-10 -4.59384706339E-10 -5.05816071226E-10 -5.55319325983E-10 -6.08023770121E-10 -6.64063508910E-10 -7.23577623389E-10 -7.86710346245E-10 -8.53611243785E-10 -9.24435404193E-10 -9.99343632300E-10 -1.07850265108E-09 -1.16208531009E-09 -1.25027080115E-09 -1.34324488143E-09 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