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 2.30000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5S 5 0 2.00 0.00000000000 2.00000000000 -1.97669228400 5P 5 1 6.00 0.00000000000 2.00000000000 -1.00012400200 5D 5 2 0.00 0.00000000000 2.20000000000 -0.03531762300 6S 6 0 1.00 0.00000000000 2.00000000000 -0.16368993700 6P 6 1 0.00 0.00000000000 2.00000000000 -0.05729946400 0 Version Number Cs Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 9.00000000000 Z valence -62.95646917760 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 905 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5S 0 2.00 5P 1 6.00 5D 2 0.00 6S 0 1.00 6P 1 0.00 0.00000000000E+00 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-1.07000942805E-12 -9.04997757891E-13 -7.24374444560E-13 -5.24152488365E-13 -3.10366750281E-13 -7.28149181146E-14 1.83489346397E-13 4.58695481828E-13 7.61795798927E-13 1.08603024410E-12 1.43829031524E-12 1.81734378940E-12 2.22765986210E-12 2.66818750498E-12 3.14417042994E-12 3.65299549335E-12 4.20220624386E-12 4.79226503566E-12 5.42324684576E-12 6.10095642764E-12 6.82673882761E-12 7.60576155690E-12 8.43390270330E-12 9.32817556245E-12 1.02743986269E-11 1.12936543943E-11 1.23779925132E-11 1.35364511988E-11 1.47705889416E-11 1.60893015056E-11 1.74954300242E-11 1.89899117602E-11 2.05877989604E-11 2.22826186464E-11 2.40939234358E-11 2.60149428657E-11 2.80617463065E-11 3.02434193639E-11 3.25463292037E-11 3.50163968912E-11 3.76252663345E-11 4.03991179105E-11 4.33514036021E-11 4.64821314305E-11 4.98071055381E-11 5.33312972740E-11 5.70747888565E-11 6.10480202086E-11 6.52550959422E-11 6.97260545230E-11 7.44542806763E-11 7.94802093376E-11 8.47935346494E-11 9.04344597311E-11 9.64039750728E-11 1.02730644355E-10 1.09432349519E-10 1.16531807435E-10 1.24033546341E-10 1.31997677343E-10 1.40407538378E-10 1.49326807813E-10 1.58753800714E-10 1.68726171434E-10 1.79286022362E-10 1.90449379359E-10 2.02260787344E-10 2.14755694016E-10 2.27951292268E-10 2.41925271573E-10 2.56694920904E-10 2.72290776733E-10 2.88799236961E-10 3.06235597238E-10 3.24659322911E-10 3.44141835670E-10 3.64703973624E-10 3.86454557232E-10 4.09419215948E-10 4.33677015128E-10 4.59300719387E-10 4.86381972133E-10 5.14944821482E-10 5.45126720264E-10 5.77022759876E-10 6.10660142224E-10 6.46197891697E-10 6.83694341164E-10 7.23311722277E-10 7.65094323163E-10 8.09213237928E-10 8.55789701090E-10 9.04919474848E-10 9.56777069782E-10 1.01149137161E-09 1.06927063121E-09 1.13017012544E-09 1.19445314465E-09 1.26228584491E-09 1.33381144353E-09 1.40929789856E-09 1.48891535474E-09 1.57289491879E-09 1.66144929462E-09 1.75486860643E-09 1.85340557455E-09 1.95728080159E-09 2.06687852267E-09 2.18241538014E-09 2.30424307285E-09 2.43268273266E-09 2.56817260790E-09 2.71097175697E-09 2.86152535269E-09 3.02024455898E-09 3.18761425105E-09 3.36397310677E-09 3.54998602319E-09 3.74594346585E-09 3.95257834139E-09 4.17032654702E-09 4.39988447568E-09 4.64180126108E-09 4.89674259660E-09 5.16547534025E-09 5.44861795959E-09 5.74707710177E-09 6.06154646925E-09 6.39289323973E-09 6.74214132855E-09 7.11006513886E-09 7.49776585638E-09 7.90627151667E-09 8.33672044397E-09 8.79017513869E-09 9.26798942010E-09 9.77131465876E-09 1.03016458809E-08 1.08603702450E-08 1.14488718526E-08 1.20689593565E-08 1.27220240593E-08 1.34101271696E-08 1.41348746193E-08 1.48982659127E-08 1.57025053728E-08 1.65494884546E-08 1.74416771215E-08 1.83814235001E-08 1.93711888255E-08 2.04136425218E-08 2.15115401050E-08 2.26679697505E-08 2.38857999174E-08 2.51683886226E-08 2.65191534681E-08 2.79417071127E-08 2.94397116872E-08 3.10174858485E-08 3.26787465962E-08 3.44282878162E-08 3.62706518298E-08 3.82106157032E-08 4.02535900715E-08 4.24046918863E-08 4.46698159529E-08 4.70550112484E-08 4.95663537986E-08 5.22108755657E-08 5.49951101097E-08 5.79269379682E-08 6.10136741573E-08 6.42637566889E-08 6.76857164394E-08 7.12884452862E-08 7.50817106233E-08 7.90754786417E-08 8.32799670527E-08 8.77068526272E-08 9.23672530019E-08 9.72737679474E-08 1.02439295055E-07 1.07877479047E-07 1.13602390156E-07 1.19629480598E-07 1.25974411908E-07 1.32653851158E-07 1.39685529834E-07 1.47087731750E-07 1.54880162274E-07 1.63083154203E-07 1.71718222601E-07 1.80808385579E-07 1.90376914312E-07 2.00449684706E-07 2.11052401022E-07 2.22213517930E-07 2.33961802431E-07 2.46328570320E-07 2.59345922466E-07 2.73047946581E-07 2.87470985595E-07 3.02652251985E-07 3.18631923556E-07 3.35451901198E-07 3.53155898516E-07 3.71790457278E-07 3.91404577740E-07 4.12049388389E-07 4.33778602557E-07 4.56649909333E-07 4.80721975513E-07 5.06058730506E-07 5.32726422482E-07 5.60793836532E-07 5.90335140561E-07 6.21427308375E-07 6.54151859155E-07 6.88593474846E-07 7.24843216999E-07 7.62994630448E-07 8.03148329952E-07 8.45408393434E-07 8.89885054234E-07 9.36695817937E-07 9.85960522509E-07 1.03780954051E-06 1.09237731404E-06 1.14980638768E-06 1.21024624357E-06 1.27385485509E-06 1.34079760150E-06 1.41124931433E-06 1.48539365620E-06 1.56342332053E-06 1.64554196014E-06 1.73196372612E-06 1.82291305322E-06 1.91862733145E-06 2.01935599718E-06 2.12536039917E-06 2.23691740299E-06 2.35431692083E-06 2.47786438862E-06 2.60788243810E-06 2.74470723600E-06 2.88869700929E-06 3.04022466894E-06 3.19968549579E-06 3.36749344571E-06 3.54408566665E-06 3.72991973799E-06 3.92548157048E-06 4.13127629614E-06 4.34784195123E-06 4.57573909909E-06 4.81556095502E-06 5.06793082381E-06 5.33350400583E-06 5.61297111243E-06 5.90705730584E-06 6.21652704040E-06 6.54218404496E-06 6.88487399959E-06 7.24548628463E-06 7.62495830757E-06 8.02427448957E-06 8.44447130774E-06 8.88664063387E-06 9.35192788967E-06 9.84154394083E-06 1.03567558063E-05 1.08989034588E-05 1.14693907563E-05 1.20697004988E-05 1.27013871618E-05 1.33660921846E-05 1.40655368610E-05 1.48015365515E-05 1.55760005905E-05 1.63909347526E-05 1.72484540197E-05 1.81507808639E-05 1.91002538032E-05 2.00993347460E-05 2.11506124125E-05 2.22568119129E-05 2.34207981948E-05 2.46455894602E-05 2.59343579539E-05 2.72904406052E-05 2.87173538678E-05 3.02187905416E-05 3.17986391035E-05 3.34609939105E-05 3.52101550543E-05 3.70506559845E-05 3.89872570605E-05 4.10249742231E-05 4.31690814420E-05 4.54251275774E-05 4.77989505108E-05 5.02966934417E-05 5.29248179294E-05 5.56901244152E-05 5.85997652952E-05 6.16612645656E-05 6.48825441293E-05 6.82719291899E-05 7.18381863376E-05 7.55905350885E-05 7.95386729298E-05 8.36928080996E-05 8.80636730291E-05 9.26625656071E-05 9.75013646913E-05 1.02592572056E-04 1.07949339489E-04 1.13585500957E-04 1.19515607480E-04 1.25754976262E-04 1.32319710294E-04 1.39226755505E-04 1.46493936565E-04 1.54140007628E-04 1.62184690796E-04 1.70648743233E-04 1.79553988427E-04 1.88923393779E-04 1.98781114618E-04 2.09152557012E-04 2.20064455879E-04 2.31544924912E-04 2.43623537248E-04 2.56331410912E-04 2.69701257730E-04 2.83767512525E-04 2.98566371275E-04 3.14135920528E-04 3.30516216985E-04 3.47749388815E-04 3.65879760600E-04 3.84953927628E-04 4.05020926028E-04 4.26132307996E-04 4.48342302936E-04 4.71707946800E-04 4.96289218789E-04 5.22149206846E-04 5.49354251767E-04 5.77974126570E-04 6.08082203599E-04 6.39755648574E-04 6.73075609045E-04 7.08127406557E-04 7.45000783266E-04 7.83790089816E-04 8.24594542633E-04 8.67518471765E-04 9.12671577532E-04 9.60169195116E-04 1.01013260196E-03 1.06268930205E-03 1.11797335940E-03 1.17612569803E-03 1.23729450724E-03 1.30163554740E-03 1.36931257278E-03 1.44049772445E-03 1.51537196457E-03 1.59412549017E-03 1.67695823667E-03 1.76408035283E-03 1.85571270154E-03 1.95208741444E-03 2.05344846860E-03 2.16005223096E-03 2.27216813645E-03 2.39007931445E-03 2.51408324226E-03 2.64449252898E-03 2.78163559208E-03 2.92585749308E-03 3.07752073962E-03 3.23700614623E-03 3.40471374792E-03 3.58106373327E-03 3.76649744451E-03 3.96147840281E-03 4.16649340435E-03 4.38205363437E-03 4.60869588020E-03 4.84698374713E-03 5.09750897435E-03 5.36089276064E-03 5.63778723019E-03 5.92887686445E-03 6.23488006018E-03 6.55655078811E-03 6.89468017505E-03 7.25009838817E-03 7.62367636894E-03 8.01632779817E-03 8.42901105301E-03 8.86273131931E-03 9.31854274660E-03 9.79755064892E-03 1.03009139310E-02 1.08298474634E-02 1.13856246231E-02 1.19695799722E-02 1.25831118970E-02 1.32276855688E-02 1.39048357699E-02 1.46161700091E-02 1.53633716832E-02 1.61482032794E-02 1.69725098778E-02 1.78382224910E-02 1.87473618144E-02 1.97020418673E-02 2.07044738531E-02 2.17569700663E-02 2.28619480719E-02 2.40219346920E-02 2.52395704419E-02 2.65176138379E-02 2.78589458555E-02 2.92665745493E-02 3.07436396996E-02 3.22934175034E-02 3.39193254390E-02 3.56249271122E-02 3.74139371639E-02 3.92902261847E-02 4.12578257896E-02 4.33209334386E-02 4.54839174705E-02 4.77513219816E-02 5.01278716648E-02 5.26184764882E-02 5.52282363507E-02 5.79624455118E-02 6.08265967657E-02 6.38263854647E-02 6.69677132004E-02 7.02566910629E-02 7.36996426410E-02 7.73031064477E-02 8.10738376938E-02 8.50188098119E-02 8.91452147161E-02 9.34604628561E-02 9.79721819262E-02 1.02688214784E-01 1.07616616225E-01 1.12765648441E-01 1.18143775258E-01 1.23759654539E-01 1.29622129322E-01 1.35740216683E-01 1.42123094885E-01 1.48780088019E-01 1.55720648506E-01 1.62954336596E-01 1.70490797298E-01 1.78339733746E-01 1.86510877812E-01 1.95013956024E-01 2.03858652610E-01 2.13054567310E-01 2.22611169056E-01 2.32537744476E-01 2.42843341261E-01 2.53536705347E-01 2.64626212768E-01 2.76119794201E-01 2.88024853264E-01 3.00348177208E-01 3.13095839765E-01 3.26273096469E-01 3.39884270666E-01 3.53932631012E-01 3.68420259796E-01 3.83347911025E-01 3.98714858954E-01 4.14518735987E-01 4.30755359799E-01 4.47418550145E-01 4.64499933758E-01 4.81988739118E-01 4.99871579240E-01 5.18132224052E-01 5.36751361965E-01 5.55706350650E-01 5.74970958802E-01 5.94515097888E-01 6.14304546740E-01 6.34300668524E-01 6.54460122799E-01 6.74734573220E-01 6.95070394911E-01 7.15408380912E-01 7.35683454605E-01 7.55824387037E-01 7.75753527140E-01 7.95386545421E-01 8.14632199418E-01 8.33392122916E-01 8.51560648809E-01 8.69024668284E-01 8.85663537734E-01 9.01349038252E-01 9.15945398630E-01 9.29309390811E-01 9.41290507759E-01 9.51731235203E-01 9.60467428972E-01 9.67328809587E-01 9.72139587475E-01 9.74719232018E-01 9.74883396627E-01 9.72445015773E-01 9.67215584378E-01 9.59006635097E-01 9.47631424190E-01 9.32906837616E-01 9.14655527530E-01 8.92708285904E-01 8.66906661502E-01 8.37105821649E-01 8.03177657174E-01 7.65014124842E-01 7.22530814381E-01 6.75670724451E-01 6.24408220260E-01 5.68753141784E-01 5.08755020217E-01 4.44507350199E-01 3.76151856555E-01 3.03882679264E-01 2.27950392088E-01 1.48665752292E-01 6.64030697298E-02 -1.83969330756E-02 -1.05224912231E-01 -1.93501497739E-01 -2.82576863237E-01 -3.71731446076E-01 -4.60178008987E-01 -5.47065236157E-01 -6.31483065270E-01 -7.12469953757E-01 -7.89022274233E-01 -8.60106024720E-01 -9.24671022018E-01 -9.81667722307E-01 -1.03006678469E+00 -1.06888144817E+00 -1.09719274523E+00 -1.11417751200E+00 -1.11913907909E+00 -1.11154043960E+00 -1.09103958366E+00 -1.05752656491E+00 -1.01116171169E+00 -9.52414222160E-01 -8.82100158492E-01 -8.01418596468E-01 -7.11984348273E-01 -6.15855261998E-01 -5.15551561249E-01 -4.14063984981E-01 -3.14846573614E-01 -2.21788670931E-01 -1.39159408020E-01 -7.14672537152E-02 -1.99886362986E-02 1.09027570697E-02 -1.06688591218E-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 9 Number of nonzero Dij 1 1 1.30688683687E+00 1 2 -1.74079129167E+00 2 2 -8.79709844631E-01 3 3 1.43772542687E+00 3 4 -1.49533439040E+00 4 4 -3.30465416638E-01 5 5 1.09872830000E+00 5 6 1.63784070767E+00 6 6 4.03256723996E+00 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.50000000000E+00 2 1.50000000000E+00 3 1.50000000000E+00 4 1.50000000000E+00 5 1.50000000000E+00 1 1 0 i j (l(j)) -5.25000844287E-01 Q_int 0.00000000000E+00 -1.49823286033E-12 -6.09581001108E-12 -1.39516909249E-11 -2.52312064088E-11 -4.01062935066E-11 -5.87557387593E-11 -8.13654301193E-11 -1.08128617818E-10 -1.39246184504E-10 -1.74926924969E-10 -2.15387835811E-10 -2.60854415361E-10 -3.11560974253E-10 -3.67750956999E-10 -4.29677274950E-10 -4.97602651050E-10 -5.71799976788E-10 -6.52552681782E-10 -7.40155116419E-10 -8.34912948030E-10 -9.37143571054E-10 -1.04717653169E-09 -1.16535396752E-09 -1.29203106268E-09 -1.42757651904E-09 -1.57237304405E-09 -1.72681785569E-09 -1.89132320533E-09 -2.06631691887E-09 -2.25224295703E-09 -2.44956199534E-09 -2.65875202447E-09 -2.88030897171E-09 -3.11474734436E-09 -3.36260089559E-09 -3.62442331382E-09 -3.90078893626E-09 -4.19229348745E-09 -4.49955484383E-09 -4.82321382501E-09 -5.16393501294E-09 -5.52240759961E-09 -5.89934626469E-09 -6.29549208371E-09 -6.71161346824E-09 -7.14850713887E-09 -7.60699913230E-09 -8.08794584375E-09 -8.59223510572E-09 -9.12078730461E-09 -9.67455653635E-09 -1.02545318024E-08 -1.08617382477E-08 -1.14972384418E-08 -1.21621337046E-08 -1.28575654786E-08 -1.35847167495E-08 -1.43448135152E-08 -1.51391263074E-08 -1.59689717657E-08 -1.68357142664E-08 -1.77407676089E-08 -1.86855967600E-08 -1.96717196597E-08 -2.07007090899E-08 -2.17741946078E-08 -2.28938645474E-08 -2.40614680901E-08 -2.52788174076E-08 -2.65477898801E-08 -2.78703303906E-08 -2.92484537002E-08 -3.06842469054E-08 -3.21798719813E-08 -3.37375684134E-08 -3.53596559204E-08 -3.70485372725E-08 -3.88067012074E-08 -4.06367254475E-08 -4.25412798226E-08 -4.45231295010E-08 -4.65851383323E-08 -4.87302723075E-08 -5.09616031388E-08 -5.32823119634E-08 -5.56956931770E-08 -5.82051583999E-08 -6.08142405808E-08 -6.35265982433E-08 -6.63460198801E-08 -6.92764284998E-08 -7.23218863310E-08 -7.54865996905E-08 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