Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 13 5 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 -1.27056817000 4P 4 1 4.00 0.00000000000 1.50000000000 -0.47858937700 0 Version Number Se Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 6.00000000000 Z valence -43.34577365200 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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1.38694924388E-02 1.45814794555E-02 1.53295702070E-02 1.61155562593E-02 1.69413146075E-02 1.78088114026E-02 1.87201058599E-02 1.96773542812E-02 2.06828142242E-02 2.17388487992E-02 2.28479311355E-02 2.40126489716E-02 2.52357093566E-02 2.65199435580E-02 2.78683120538E-02 2.92839096791E-02 3.07699708945E-02 3.23298752209E-02 3.39671527258E-02 3.56854897061E-02 3.74887344080E-02 3.93809028842E-02 4.13661849384E-02 4.34489501033E-02 4.56337537127E-02 4.79253430096E-02 5.03286632292E-02 5.28488637135E-02 5.54913040141E-02 5.82615598280E-02 6.11654289754E-02 6.42089371187E-02 6.73983433637E-02 7.07401456241E-02 7.42410856925E-02 7.79081539722E-02 8.17485938108E-02 8.57699053519E-02 8.99798488197E-02 9.43864471403E-02 9.89979879527E-02 1.03823024407E-01 1.08870375621E-01 1.14149125229E-01 1.19668619573E-01 1.25438463653E-01 1.31468516325E-01 1.37768883024E-01 1.44349907238E-01 1.51222159188E-01 1.58396422813E-01 1.65883679391E-01 1.73695089039E-01 1.81841968264E-01 1.90335764761E-01 1.99188027603E-01 2.08410374070E-01 2.18014450979E-01 2.28011891970E-01 2.38414268364E-01 2.49233034995E-01 2.60479469041E-01 2.72164601971E-01 2.84299144334E-01 2.96893401864E-01 3.09957183476E-01 3.23499699164E-01 3.37529448580E-01 3.52054098008E-01 3.67080346627E-01 3.82613779645E-01 3.98658709145E-01 4.15218000363E-01 4.32292883907E-01 4.49882751924E-01 4.67984938703E-01 4.86594483421E-01 5.05703876165E-01 5.25302784472E-01 5.45377761850E-01 5.65911936203E-01 5.86884678440E-01 6.08271251423E-01 6.30042438104E-01 6.52164150620E-01 6.74597018961E-01 6.97295962146E-01 7.20209740873E-01 7.43280495625E-01 7.66443270161E-01 7.89625525569E-01 8.12746646062E-01 8.35717443469E-01 8.58439663251E-01 8.80805500975E-01 9.02697134493E-01 9.23986283413E-01 9.44533803967E-01 9.64189333639E-01 9.82790998555E-01 1.00016519990E+00 1.01612649879E+00 1.03047761882E+00 1.04300959154E+00 1.05350206891E+00 1.06172383347E+00 1.06743353593E+00 1.07038069607E+00 1.07030700220E+00 1.06694795005E+00 1.06003486025E+00 1.04929731851E+00 1.03446607971E+00 1.01527647915E+00 9.91472389427E-01 9.62810760048E-01 9.29066767273E-01 8.90039595573E-01 8.45558855976E-01 7.95491632144E-01 7.39750121269E-01 6.78299809717E-01 6.11168089811E-01 5.38453181773E-01 4.60333177477E-01 3.77074963665E-01 2.89042719519E-01 1.96705608226E-01 1.00644203890E-01 1.55511074447E-03 -9.97468552934E-02 -2.02329633630E-01 -3.05148819178E-01 -4.07057332429E-01 -5.06820717047E-01 -6.03138896460E-01 -6.94675125470E-01 -7.80092687538E-01 -8.58099580284E-01 -9.27500972400E-01 -9.87258565131E-01 -1.03655512086E+00 -1.07486129132E+00 -1.10200048038E+00 -1.11820580390E+00 -1.12416131968E+00 -1.12101769638E+00 -1.11037060282E+00 -1.09418869543E+00 -1.07467779710E+00 -1.05406964716E+00 -1.03432895012E+00 -1.01678352919E+00 -1.00170242573E+00 -9.87880368069E-01 -9.72340804627E-01 -9.50960058767E-01 -9.03406583861E-01 -8.16342271771E-01 -6.79053066592E-01 -4.89566638998E-01 -2.65707170827E-01 -6.57568225242E-02 2.07676379859E-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 -8.60620744577E-02 1 2 -5.53057262557E+00 2 2 -3.32449150661E+00 3 3 -3.36752854990E+00 3 4 -5.87419018653E+00 4 4 -3.12348043627E-01 5 5 1.47584385424E+00 5 6 -4.71122971947E+00 6 6 1.85808646338E+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)) -6.76729719793E-01 Q_int 0.00000000000E+00 -1.10421265433E-11 -4.49267315570E-11 -1.02825362306E-10 -1.85956523430E-10 -2.95587408192E-10 -4.33035691341E-10 -5.99671385733E-10 -7.96918764964E-10 -1.02625835430E-09 -1.28922899231E-09 -1.58742996567E-09 -1.92252321970E-09 -2.29623564728E-09 -2.71036145886E-09 -3.16676463646E-09 -3.66738147450E-09 -4.21422321063E-09 -4.80937874952E-09 -5.45501748303E-09 -6.15339221000E-09 -6.90684215925E-09 -7.71779611924E-09 -8.58877567827E-09 -9.52239857895E-09 -1.05213821910E-08 -1.15885471066E-08 -1.27268208620E-08 -1.39392417910E-08 -1.52289630133E-08 -1.65992565639E-08 -1.80535176674E-08 -1.95952691627E-08 -2.12281660838E-08 -2.29560004005E-08 -2.47827059272E-08 -2.67123634028E-08 -2.87492057498E-08 -3.08976235174E-08 -3.31621705167E-08 -3.55475696520E-08 -3.80587189585E-08 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