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 1.80000000000 -2.48408032400 5P 5 1 6.00 0.00000000000 1.80000000000 -1.38203202400 5D 5 2 0.00 0.00000000000 2.30000000000 -0.15713297900 6S 6 0 2.00 0.00000000000 1.80000000000 -0.24630314900 6P 6 1 0.00 0.00000000000 1.80000000000 -0.09415009500 0 Version Number Ba Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 10.00000000000 Z valence -70.18391146960 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 3 Max angular momentum component 907 Number of points in mesh 5 7 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5S 0 2.00 5P 1 6.00 5D 2 0.00 6S 0 2.00 6P 1 0.00 0.00000000000E+00 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7.96304036494E-14 8.41509104840E-14 8.89558139564E-14 9.40631891730E-14 9.94976597110E-14 1.05275612306E-13 1.11423966749E-13 1.17966688413E-13 1.24930839006E-13 1.32344606514E-13 1.40239194370E-13 1.48647324898E-13 1.57603134544E-13 1.67144280761E-13 1.77314277104E-13 1.88150316752E-13 1.99702892055E-13 2.12018272175E-13 2.25152948123E-13 2.39157606562E-13 2.54097232779E-13 2.70036170159E-13 2.87038934303E-13 3.05184404696E-13 3.24550635435E-13 3.45220408440E-13 3.67285189174E-13 3.90842278378E-13 4.15995511791E-13 4.42857283649E-13 4.71542144929E-13 5.02183141031E-13 5.34912869389E-13 5.69876263072E-13 6.07237082745E-13 6.47150962441E-13 6.89805566887E-13 7.35389703796E-13 7.84107629735E-13 8.36182255148E-13 8.91842585933E-13 9.51348139505E-13 1.01495948519E-12 1.08297566990E-12 1.15569646693E-12 1.23345483381E-12 1.31660732351E-12 1.40553052514E-12 1.50063252039E-12 1.60234179589E-12 1.71113442699E-12 1.82749351338E-12 1.95196378307E-12 2.08511699091E-12 2.22755078485E-12 2.37993242159E-12 2.54295559649E-12 2.71737392026E-12 2.90398739935E-12 3.10365628881E-12 3.31730049109E-12 3.54590472918E-12 3.79052194923E-12 4.05229378356E-12 4.33240662936E-12 4.63217336601E-12 4.95297429002E-12 5.29628821321E-12 5.66370849773E-12 6.05693648794E-12 6.47778828446E-12 6.92821636475E-12 7.41030130183E-12 7.92629854574E-12 8.47856010310E-12 9.06969235485E-12 9.70239152126E-12 1.03796321441E-11 1.11045341314E-11 1.18804644822E-11 1.27110307379E-11 1.36000786205E-11 1.45517321938E-11 1.55704498611E-11 1.66608971479E-11 1.78281958831E-11 1.90777234731E-11 2.04153217895E-11 2.18471852907E-11 2.33799547951E-11 2.50207918267E-11 2.67772659908E-11 2.86575851477E-11 3.06704616472E-11 3.28252556397E-11 3.51319738405E-11 3.76013633890E-11 4.02448082149E-11 4.30747735422E-11 4.61042213656E-11 4.93473053879E-11 5.28191157748E-11 5.65357395871E-11 6.05145117717E-11 6.47738246320E-11 6.93335534302E-11 7.42148357894E-11 7.94403649561E-11 8.50344077848E-11 9.10229711510E-11 9.74338144710E-11 1.04296814175E-10 1.11643718714E-10 1.19508756748E-10 1.27928411905E-10 1.36941768097E-10 1.46590618504E-10 1.56919989474E-10 1.67977540018E-10 1.79814778876E-10 1.92486595023E-10 2.06051814498E-10 2.20573400268E-10 2.36118729231E-10 2.52759958765E-10 2.70574260232E-10 2.89644297195E-10 3.10058583110E-10 3.31911734133E-10 3.55305168655E-10 3.80347348178E-10 4.07154415799E-10 4.35850704227E-10 4.66569196863E-10 4.99452350682E-10 5.34652685001E-10 5.72333015577E-10 6.12668688496E-10 6.55845877294E-10 7.02065056084E-10 7.51540370288E-10 8.04500917737E-10 8.61192309014E-10 9.21876741003E-10 9.86835805767E-10 1.05636996254E-09 1.13080140211E-09 1.21047481445E-09 1.29575902207E-09 1.38704901128E-09 1.48476727691E-09 1.58936629140E-09 1.70133006346E-09 1.82117695912E-09 1.94946147878E-09 2.08677743654E-09 2.23375973485E-09 2.39108957451E-09 2.55949324105E-09 2.73975095820E-09 2.93269611046E-09 3.13922093682E-09 3.36028102577E-09 3.59689834309E-09 3.85016696271E-09 4.12125837156E-09 4.41142543068E-09 4.72200991550E-09 5.05444752789E-09 5.41027463595E-09 5.79113628460E-09 6.19879232825E-09 6.63512706707E-09 7.10215611076E-09 7.60203854071E-09 8.13708203452E-09 8.70976171517E-09 9.32271956786E-09 9.97878925883E-09 1.06810007642E-08 1.14325967984E-08 1.22370497133E-08 1.30980732085E-08 1.40196443159E-08 1.50060179663E-08 1.60617483568E-08 1.71917103940E-08 1.84011193683E-08 1.96955597757E-08 2.10810058324E-08 2.25638531967E-08 2.41509448939E-08 2.58496070169E-08 2.76676777486E-08 2.96135477164E-08 3.16961942493E-08 3.39252315160E-08 3.63109380565E-08 3.88643247092E-08 4.15971703711E-08 4.45220813417E-08 4.76525511782E-08 5.10030187795E-08 5.45889382004E-08 5.84268480095E-08 6.25344494905E-08 6.69306845628E-08 7.16358275280E-08 7.66715734395E-08 8.20611442448E-08 8.78293888317E-08 9.40029029936E-08 1.00610148032E-07 1.07681585661E-07 1.15249814423E-07 1.23349718872E-07 1.32018644243E-07 1.41296537352E-07 1.51226168669E-07 1.61853299621E-07 1.73226909566E-07 1.85399412811E-07 1.98426903351E-07 2.12369415354E-07 2.27291194622E-07 2.43260993226E-07 2.60352398425E-07 2.78644151855E-07 2.98220527935E-07 3.19171717132E-07 3.41594231646E-07 3.65591370011E-07 3.91273667769E-07 4.18759429439E-07 4.48175246184E-07 4.79656622067E-07 5.13348532194E-07 5.49406155252E-07 5.87995548961E-07 6.29294424013E-07 6.73492959737E-07 7.20794687884E-07 7.71417410868E-07 8.25594225400E-07 8.83574574822E-07 9.45625409854E-07 1.01203241296E-06 1.08310130125E-06 1.15915925983E-06 1.24055640316E-06 1.32766743933E-06 1.42089333845E-06 1.52066321946E-06 1.62743629197E-06 1.74170398353E-06 1.86399222766E-06 1.99486378220E-06 2.13492094808E-06 2.28480824839E-06 2.44521541162E-06 2.61688055363E-06 2.80059357062E-06 2.99719973811E-06 3.20760364150E-06 3.43277329868E-06 3.67374462204E-06 3.93162616881E-06 4.20760424707E-06 4.50294835600E-06 4.81901702477E-06 5.15726402636E-06 5.51924511519E-06 5.90662509376E-06 6.32118552231E-06 6.76483284795E-06 7.23960726250E-06 7.74769185831E-06 8.29142290562E-06 8.87330040717E-06 9.49599962607E-06 1.01623833502E-05 1.08755150787E-05 1.16386729956E-05 1.24553650859E-05 1.33293452127E-05 1.42646302868E-05 1.52655187833E-05 1.63366103628E-05 1.74828270377E-05 1.87094356914E-05 2.00220722722E-05 2.14267675681E-05 2.29299749262E-05 2.45385997547E-05 2.62600311897E-05 2.81021760794E-05 3.00734948511E-05 3.21830407382E-05 3.44405008504E-05 3.68562407378E-05 3.94413517711E-05 4.22077019405E-05 4.51679900784E-05 4.83358041745E-05 5.17256832133E-05 5.53531840463E-05 5.92349521692E-05 6.33887980829E-05 6.78337785620E-05 7.25902838160E-05 7.76801305345E-05 8.31266616328E-05 8.89548528224E-05 9.51914265085E-05 1.01864974053E-04 1.09006085572E-04 1.16647490294E-04 1.24824205133E-04 1.33573694520E-04 1.42936041126E-04 1.52954128435E-04 1.63673835754E-04 1.75144247533E-04 1.87417875828E-04 2.00550900510E-04 2.14603422161E-04 2.29639738981E-04 2.45728633768E-04 2.62943691835E-04 2.81363628840E-04 3.01072653884E-04 3.22160844846E-04 3.44724562727E-04 3.68866881508E-04 3.94698060783E-04 4.22336037780E-04 4.51906966739E-04 4.83545781775E-04 5.17396812493E-04 5.53614427462E-04 5.92363736953E-04 6.33821328259E-04 6.78176067995E-04 7.25629941725E-04 7.76398969529E-04 8.30714167291E-04 8.88822584190E-04 9.50988411351E-04 1.01749415471E-03 1.08864190602E-03 1.16475467928E-03 1.24617785938E-03 1.33328072755E-03 1.42645811179E-03 1.52613212569E-03 1.63275404986E-03 1.74680631255E-03 1.86880463267E-03 1.99930027578E-03 2.13888249282E-03 2.28818108954E-03 2.44786919914E-03 2.61866620741E-03 2.80134090235E-03 2.99671480597E-03 3.20566573985E-03 3.42913162855E-03 3.66811453111E-03 3.92368496696E-03 4.19698648716E-03 4.48924057937E-03 4.80175184888E-03 5.13591357489E-03 5.49321357582E-03 5.87524049527E-03 6.28369043544E-03 6.72037405853E-03 7.18722407793E-03 7.68630326918E-03 8.21981291793E-03 8.79010184047E-03 9.39967589334E-03 1.00512081117E-02 1.07475493995E-02 1.14917398796E-02 1.22870209072E-02 1.31368477387E-02 1.40449029759E-02 1.50151106991E-02 1.60516514430E-02 1.71589779198E-02 1.83418316446E-02 1.96052603555E-02 2.09546363993E-02 2.23956759440E-02 2.39344592107E-02 2.55774515590E-02 2.73315256182E-02 2.92039842838E-02 3.12025847652E-02 3.33355634795E-02 3.56116619640E-02 3.80401535801E-02 4.06308711514E-02 4.33942353023E-02 4.63412835306E-02 4.94836998932E-02 5.28338450827E-02 5.64047869238E-02 6.02103308710E-02 6.42650505347E-02 6.85843177114E-02 7.31843318797E-02 7.80821485115E-02 8.32957060817E-02 8.88438509646E-02 9.47463599993E-02 1.01023959720E-01 1.07698341879E-01 1.14792174069E-01 1.22329104838E-01 1.30333761882E-01 1.38831742440E-01 1.47849594222E-01 1.57414785553E-01 1.67555663001E-01 1.78301394410E-01 1.89681895572E-01 2.01727737800E-01 2.14470034265E-01 2.27940301849E-01 2.42170295878E-01 2.57191813914E-01 2.73036465470E-01 2.89735403203E-01 3.07319011904E-01 3.25816550304E-01 3.45255741410E-01 3.65662305948E-01 3.87059434185E-01 4.09467190312E-01 4.32901844485E-01 4.57375126669E-01 4.82893397349E-01 5.09456730055E-01 5.37057900986E-01 5.65681282320E-01 5.95301635864E-01 6.25882806000E-01 6.57376311547E-01 6.89719839349E-01 7.22835644058E-01 7.56628862964E-01 7.90985757768E-01 8.25771901111E-01 8.60830330564E-01 8.95979700731E-01 9.31012471247E-01 9.65693178987E-01 9.99756852692E-01 1.03290764172E+00 1.06481774378E+00 1.09512673325E+00 1.12344140821E+00 1.14933629442E+00 1.17235496407E+00 1.19201234917E+00 1.20779825196E+00 1.21918227594E+00 1.22562042301E+00 1.22656361979E+00 1.22146845063E+00 1.20981038118E+00 1.19109975336E+00 1.16490081432E+00 1.13085400467E+00 1.08870166600E+00 1.03831722898E+00 9.79737796833E-01 9.13199834810E-01 8.39177395984E-01 7.58421937882E-01 6.72002288984E-01 5.81342678324E-01 4.88255909747E-01 3.94967700728E-01 3.04126856219E-01 2.18794299606E-01 1.42401444271E-01 7.86698398260E-02 3.14413760341E-02 4.74448403841E-03 -2.80881453557E-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 10 Number of nonzero Dij 1 1 -5.94496965878E-01 1 2 -6.29671937582E-01 2 2 -2.39228311584E+00 3 3 -1.07941904021E+00 3 4 -1.22682538744E+00 4 4 -2.88223199168E+00 5 5 3.83932255323E-01 5 6 -3.68076645827E-01 6 6 1.16457862834E+00 7 7 8.24751284635E+00 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.70000000000E+00 2 1.70000000000E+00 3 1.70000000000E+00 4 1.70000000000E+00 5 1.70000000000E+00 6 1.70000000000E+00 7 1.70000000000E+00 1 1 0 i j (l(j)) -4.55996047252E-01 Q_int 0.00000000000E+00 -1.74026872195E-12 -7.08057323940E-12 -1.62055525397E-11 -2.93072462184E-11 -4.65853673288E-11 -6.82475849414E-11 -9.45098167533E-11 -1.25596532099E-10 -1.61741065728E-10 -2.03185942723E-10 -2.50183214950E-10 -3.02994809446E-10 -3.61892889156E-10 -4.27160226458E-10 -4.99090589914E-10 -5.77989144718E-10 -6.64172867314E-10 -7.57970974680E-10 -8.59725368791E-10 -9.69791096788E-10 -1.08853682741E-09 -1.21634534422E-09 -1.35361405632E-09 -1.50075552696E-09 -1.65819802091E-09 -1.82638607104E-09 -2.00578106496E-09 -2.19686185221E-09 -2.40012537294E-09 -2.61608730864E-09 -2.84528275583E-09 -3.08826692341E-09 -3.34561585452E-09 -3.61792717384E-09 -3.90582086108E-09 -4.20994005165E-09 -4.53095186554E-09 -4.86954826512E-09 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