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 1.60000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 0.00000000000 1.50000000000 -1.28513052900 4P 4 1 4.00 0.00000000000 1.50000000000 -0.48956500000 0 Version Number Se Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 6.00000000000 Z valence -42.88234149960 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 877 Number of points in mesh 2 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 4.00 0.00000000000E+00 1.24620026706E-06 2.51370258847E-06 3.80287109312E-06 5.11407613417E-06 6.44769439547E-06 7.80410899973E-06 9.18370961861E-06 1.05868925847E-05 1.20140610053E-05 1.34656248782E-05 1.49420012098E-05 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1.31921821874E-02 1.38697326412E-02 1.45816699306E-02 1.53297030790E-02 1.61156227980E-02 1.69413051565E-02 1.78087152869E-02 1.87199112906E-02 1.96770482655E-02 2.06823824311E-02 2.17382754686E-02 2.28471989226E-02 2.40117388210E-02 2.52346003427E-02 2.65186127331E-02 2.78667342409E-02 2.92820573144E-02 3.07678137937E-02 3.23273803628E-02 3.39642840161E-02 3.56822077032E-02 3.74849960436E-02 3.93766611823E-02 4.13613886449E-02 4.34435433797E-02 4.56276757318E-02 4.79185275536E-02 5.03210382626E-02 5.28403509192E-02 5.54818182723E-02 5.82510087108E-02 6.11537121540E-02 6.41959457660E-02 6.73839594845E-02 7.07242413955E-02 7.42235226765E-02 7.78887823751E-02 8.17272516184E-02 8.57464174529E-02 8.99540260760E-02 9.43580853843E-02 9.89668669266E-02 1.03788906713E-01 1.08833005494E-01 1.14108227354E-01 1.19623897819E-01 1.25389599717E-01 1.31415168359E-01 1.37710684187E-01 1.44286464219E-01 1.51153050640E-01 1.58321197808E-01 1.65801855773E-01 1.73606151796E-01 1.81745367872E-01 1.90230915486E-01 1.99074305884E-01 2.08287116836E-01 2.17880954095E-01 2.27867408639E-01 2.38258007771E-01 2.49064160903E-01 2.60297098642E-01 2.71967804906E-01 2.84086941933E-01 2.96664766659E-01 3.09711039060E-01 3.23234920462E-01 3.37244862517E-01 3.51748484813E-01 3.66752441655E-01 3.82262275976E-01 3.98282260989E-01 4.14815227308E-01 4.31862376355E-01 4.49423077550E-01 4.67494650282E-01 4.86072128170E-01 5.05148006541E-01 5.24711970991E-01 5.44750607648E-01 5.65247093902E-01 5.86180869254E-01 6.07527286964E-01 6.29257244784E-01 6.51336797092E-01 6.73726746775E-01 6.96382219642E-01 7.19252220785E-01 7.42279176271E-01 7.65398460649E-01 7.88537914846E-01 8.11617356231E-01 8.34548087062E-01 8.57232404679E-01 8.79563121948E-01 9.01423103290E-01 9.22684827572E-01 9.43209986176E-01 9.62849130168E-01 9.81441379499E-01 9.98814210404E-01 1.01478334014E+00 1.02915272808E+00 1.04171471806E+00 1.05225034607E+00 1.06052984320E+00 1.06631336382E+00 1.06935197406E+00 1.06938893571E+00 1.06616132606E+00 1.05940203230E+00 1.04884216456E+00 1.03421392803E+00 1.01525399733E+00 9.91707431596E-01 9.63332166495E-01 9.29904111445E-01 8.91222872705E-01 8.47118108193E-01 7.97456505296E-01 7.42149348949E-01 6.81160621212E-01 6.14515539754E-01 5.42309400701E-01 4.64716544460E-01 3.81999204942E-01 2.94515939313E-01 2.02729261780E-01 1.07212027016E-01 8.65202383008E-03 -9.21458446453E-02 -1.94260499876E-01 -2.96659524857E-01 -3.98208727522E-01 -4.97687283251E-01 -5.93809278465E-01 -6.85252386176E-01 -7.70694214972E-01 -8.48856569079E-01 -9.18557395547E-01 -9.78769547254E-01 -1.02868462067E+00 -1.06777899809E+00 -1.09587782940E+00 -1.11321101588E+00 -1.12045337204E+00 -1.11873913680E+00 -1.10963911959E+00 -1.09508736221E+00 -1.07724391317E+00 -1.05828209726E+00 -1.04009401455E+00 -1.02391909113E+00 -1.00992055960E+00 -9.96768381028E-01 -9.81340979567E-01 -9.59329647752E-01 -9.10795232737E-01 -8.22467694204E-01 -6.83693199291E-01 -4.92600243392E-01 -2.67188856790E-01 -6.60505795954E-02 2.12727536519E-03 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 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 -1.17196766447E-01 1 2 -5.63206360381E+00 2 2 -3.21024191188E+00 3 3 -3.31789842778E+00 3 4 -5.84037957794E+00 4 4 -8.92750908854E-02 5 5 1.67177949792E+00 5 6 -4.75669017563E+00 6 6 1.88041956809E+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)) -6.80824061767E-01 Q_int 0.00000000000E+00 -1.12150075244E-11 -4.56301266320E-11 -1.04435246910E-10 -1.88867950507E-10 -3.00215270491E-10 -4.39815511773E-10 -6.09060136811E-10 -8.09395718327E-10 -1.04232596142E-09 -1.30941379748E-09 -1.61228355240E-09 -1.95262319174E-09 -2.33218664546E-09 -2.75279621506E-09 -3.21634506597E-09 -3.72479980821E-09 -4.28020316834E-09 -4.88467675596E-09 -5.54042392799E-09 -6.24973275422E-09 -7.01497908756E-09 -7.83862974280E-09 -8.72324578746E-09 -9.67148594883E-09 -1.06861101411E-08 -1.17699831170E-08 -1.29260782478E-08 -1.41574814369E-08 -1.54673951708E-08 -1.68591427132E-08 -1.83361724457E-08 -1.99020623629E-08 -2.15605247235E-08 -2.33154108664E-08 -2.51707161957E-08 -2.71305853404E-08 -2.91993174955E-08 -3.13813719511E-08 -3.36813738148E-08 -3.61041199352E-08 -3.86545850333E-08 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