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 -6.63652733400 5P 5 1 6.00 0.00000000000 1.50000000000 -3.82053160700 5D 5 2 4.50 0.00000000000 1.60000000000 -0.72652424600 6S 6 0 2.00 0.00000000000 1.45000000000 -0.70904410700 6P 6 1 0.00 0.00000000000 1.50000000000 -0.31203746500 0 Version Number Re Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 15.00000000000 Z valence -189.53578563600 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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6.44676551955E-03 6.89296339971E-03 7.37004324045E-03 7.88013793817E-03 8.42552664791E-03 9.00864455943E-03 9.63209340924E-03 1.02986525440E-02 1.10112907980E-02 1.17731789920E-02 1.25877033218E-02 1.34584794500E-02 1.43893675468E-02 1.53844881691E-02 1.64482390619E-02 1.75853130087E-02 1.88007165716E-02 2.00997900208E-02 2.14882281904E-02 2.29721026136E-02 2.45578846271E-02 2.62524698086E-02 2.80632034327E-02 2.99979072696E-02 3.20649074226E-02 3.42730634899E-02 3.66317987318E-02 3.91511314739E-02 4.18417074855E-02 4.47148333030E-02 4.77825105294E-02 5.10574706576E-02 5.45532106546E-02 5.82840286469E-02 6.22650598797E-02 6.65123122049E-02 7.10427011545E-02 7.58740836847E-02 8.10252905496E-02 8.65161561765E-02 9.23675458199E-02 9.86013786586E-02 1.05240646299E-01 1.12309425256E-01 1.19832882178E-01 1.27837270570E-01 1.36349916862E-01 1.45399194513E-01 1.55014483302E-01 1.65226112076E-01 1.76065281453E-01 1.87563964121E-01 1.99754778524E-01 2.12670832817E-01 2.26345534028E-01 2.40812358412E-01 2.56104576998E-01 2.72254931228E-01 2.89295251842E-01 3.07256014235E-01 3.26165823133E-01 3.46050817752E-01 3.66933989741E-01 3.88834403598E-01 4.11766310884E-01 4.35738146888E-01 4.60751400249E-01 4.86799343538E-01 5.13865614980E-01 5.41922639344E-01 5.70929878716E-01 6.00831902332E-01 6.31556267936E-01 6.63011207051E-01 6.95083109711E-01 7.27633807399E-01 7.60497655431E-01 7.93478422766E-01 8.26346000876E-01 8.58832952716E-01 8.90630928947E-01 9.21386991163E-01 9.50699890849E-01 9.78116368932E-01 1.00312755317E+00 1.02516555031E+00 1.04360034545E+00 1.05773714354E+00 1.06681430618E+00 1.07000205851E+00 1.06640216090E+00 1.05504875546E+00 1.03491061258E+00 1.00489500502E+00 9.63853435427E-01 9.10589419276E-01 8.43868488197E-01 7.62430506350E-01 6.65004290838E-01 5.50324370921E-01 4.17149510286E-01 2.64282322159E-01 8.73503726227E-02 -8.74290915062E-02 -2.60123202445E-01 -4.28372790878E-01 -5.89520387923E-01 -7.40600542191E-01 -8.78366062399E-01 -9.99309302547E-01 -1.09973242688E+00 -1.17582698300E+00 -1.22382228943E+00 -1.24016772345E+00 -1.22181475188E+00 -1.16657320815E+00 -1.07361621486E+00 -9.44123826027E-01 -7.82152807596E-01 -5.95746718404E-01 -3.98392614728E-01 -2.10892407056E-01 -6.36108106924E-02 -9.35619228336E-04 -1.33095815996E-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 -4.01735195596E+00 1 2 1.16264576228E+00 2 2 -7.21819553788E+00 3 3 -4.34531501732E+00 3 4 9.54172839185E-01 4 4 9.68959118065E+00 5 5 7.67976161291E-01 5 6 4.29133487664E+00 6 6 4.94142830135E+00 7 7 8.15422459271E+00 7 8 -1.24935472976E+01 8 8 2.04131080966E+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)) -4.68125289186E-01 Q_int 0.00000000000E+00 -4.83263281132E-13 -1.96567715303E-12 -4.49762470120E-12 -8.13147433769E-12 -1.29216517592E-11 -1.89247144227E-11 -2.61994286247E-11 -3.48068492748E-11 -4.48104024553E-11 -5.62759708628E-11 -6.92719822314E-11 -8.38695008397E-11 -1.00142322207E-10 -1.18167071089E-10 -1.38023302888E-10 -1.59793608590E-10 -1.83563723352E-10 -2.09422638874E-10 -2.37462719664E-10 -2.67779823357E-10 -3.00473425200E-10 -3.35646746866E-10 -3.73406889740E-10 -4.13864972823E-10 -4.57136275418E-10 -5.03340384772E-10 -5.52601348814E-10 -6.05047834208E-10 -6.60813289853E-10 -7.20036116065E-10 -7.82859839591E-10 -8.49433294697E-10 -9.19910810495E-10 -9.94452404768E-10 -1.07322398447E-09 -1.15639755316E-09 -1.24415142563E-09 -1.33667044984E-09 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-6.23239076857E-06 -6.44716761620E-06 -6.66928461034E-06 -6.89899155695E-06 -7.13654674603E-06 -7.38221723950E-06 -7.63627916875E-06 -7.89901804240E-06 -8.17072906438E-06 -8.45171746285E-06 -8.74229883029E-06 -9.04279947507E-06 -9.35355678498E-06 -9.67491960309E-06 -1.00072486163E-05 -1.03509167572E-05 -1.07063096192E-05 -1.10738258864E-05 -1.14538777773E-05 -1.18468915040E-05 -1.22533077468E-05 -1.26735821450E-05 -1.31081858042E-05 -1.35576058211E-05 -1.40223458254E-05 -1.45029265413E-05 -1.49998863663E-05 -1.55137819714E-05 -1.60451889207E-05 -1.65947023117E-05 -1.71629374382E-05 -1.77505304751E-05 -1.83581391867E-05 -1.89864436584E-05 -1.96361470543E-05 -2.03079763990E-05 -2.10026833878E-05 -2.17210452224E-05 -2.24638654761E-05 -2.32319749882E-05 -2.40262327888E-05 -2.48475270538E-05 -2.56967760943E-05 -2.65749293776E-05 -2.74829685842E-05 -2.84219086996E-05 -2.93927991438E-05 -3.03967249388E-05 -3.14348079157E-05 -3.25082079627E-05 -3.36181243154E-05 -3.47657968909E-05 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