Generated using Vanderbilt code, version 7 3 5 Author: unknown Generation date: 10 6 2004 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.80000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5S 5 0 2.00 10.00000000000 2.20000000000 -5.81085964584 5P 5 1 6.00 10.00000000000 2.40000000000 -3.17537988711 5D 5 2 4.00 10.00000000000 2.20000000000 -0.32935517652 6S 6 0 2.00 10.00000000000 2.20000000000 -0.41983838283 6P 6 1 0.00 10.00000000000 2.40000000000 -0.09982848380 0 Version Number W Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 14.00000000000 Z valence -158.41297324697 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 923 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 4.00 6S 0 2.00 6P 1 0.00 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1.77848666520E-02 1.86952158975E-02 1.96515155991E-02 2.06560277256E-02 2.17111203557E-02 2.28192722606E-02 2.39830776446E-02 2.52052508208E-02 2.64886312840E-02 2.78361886518E-02 2.92510281338E-02 3.07363957241E-02 3.22956838426E-02 3.39324368454E-02 3.56503570443E-02 3.74533103858E-02 3.93453324649E-02 4.13306349386E-02 4.34136111966E-02 4.55988431293E-02 4.78911071183E-02 5.02953805208E-02 5.28168480912E-02 5.54609080776E-02 5.82331788105E-02 6.11395047925E-02 6.41859627320E-02 6.73788678205E-02 7.07247789676E-02 7.42305047659E-02 7.79031085267E-02 8.17499129711E-02 8.57785048619E-02 8.99967385091E-02 9.44127393244E-02 9.90349063000E-02 1.03871913371E-01 1.08932710809E-01 1.14226524428E-01 1.19762854519E-01 1.25551472737E-01 1.31602418171E-01 1.37925991009E-01 1.44532744987E-01 1.51433477192E-01 1.58639216007E-01 1.66161206073E-01 1.74010890759E-01 1.82199891222E-01 1.90739982224E-01 1.99643063916E-01 2.08921129734E-01 2.18586229611E-01 2.28650428123E-01 2.39125757365E-01 2.50024163842E-01 2.61357448993E-01 2.73137202496E-01 2.85374728695E-01 2.98080963796E-01 3.11266385360E-01 3.24940911370E-01 3.39113790033E-01 3.53793477387E-01 3.68987504572E-01 3.84702331322E-01 4.00943186784E-01 4.17713895870E-01 4.35016690525E-01 4.52852004656E-01 4.71218252930E-01 4.90111590771E-01 5.09525656564E-01 5.29451293781E-01 5.49876253353E-01 5.70784874450E-01 5.92157744094E-01 6.13971334632E-01 6.36197618396E-01 6.58803659886E-01 6.81751185356E-01 7.04996130062E-01 7.28488163593E-01 7.52170194595E-01 7.75977856650E-01 7.99838976089E-01 8.23673025785E-01 8.47390567433E-01 8.70892686065E-01 8.94070423263E-01 9.16804213042E-01 9.38963330129E-01 9.60405356690E-01 9.80975680735E-01 1.00050703492E+00 1.01881909194E+00 1.03571813223E+00 1.05099680068E+00 1.06443397603E+00 1.07579477419E+00 1.08483071474E+00 1.09128007986E+00 1.09486849969E+00 1.09530980432E+00 1.09230718102E+00 1.08555468852E+00 1.07473917551E+00 1.05954266338E+00 1.03964525251E+00 1.01472862046E+00 9.84480184715E-01 9.48598004286E-01 9.06796506685E-01 8.58813124006E-01 8.04415931223E-01 7.43412380474E-01 6.75659231751E-01 6.01073777449E-01 5.19646466306E-01 4.31455024266E-01 3.36680180219E-01 2.35623088254E-01 1.28724552262E-01 1.65861407357E-02 -1.00006711435E-01 -2.20059525469E-01 -3.42341429707E-01 -4.65355540941E-01 -5.87306956643E-01 -7.06068215161E-01 -8.19142032847E-01 -9.23621053919E-01 -1.01614424667E+00 -1.09284941927E+00 -1.14932112124E+00 -1.18053288706E+00 -1.18078238244E+00 -1.14361746213E+00 -1.06175043269E+00 -9.19915725358E-01 -7.87312613628E-01 -6.59225279782E-01 -5.37397268494E-01 -4.23718169058E-01 -3.20126372241E-01 -2.28584018247E-01 -1.50914808998E-01 -8.86959179767E-02 -4.29880455320E-02 -1.40781931646E-02 -1.10858164980E-03 2.39136211876E-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 9 Number of nonzero Dij 1 1 -4.09759970469E+00 1 2 1.85528751518E+00 2 2 1.65598477636E+00 3 3 7.44896388565E-01 3 4 9.75693675545E+00 4 4 4.42520776496E+01 5 5 1.14030803349E+00 5 6 -5.08913321887E+00 6 6 1.40752167406E+01 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.00000000000E+00 2 1.00000000000E+00 3 1.00000000000E+00 4 1.00000000000E+00 5 1.00000000000E+00 1 1 0 i j (l(j)) 2.98845557380E-01 Q_int 0.00000000000E+00 -1.74633963667E-12 -7.10527376741E-12 -1.62620854913E-11 -2.94094843325E-11 -4.67478800417E-11 -6.84856661412E-11 -9.48395135553E-11 -1.26034674678E-10 -1.62305298245E-10 -2.03894755385E-10 -2.51055977244E-10 -3.04051804591E-10 -3.63155349807E-10 -4.28650371719E-10 -5.00831663697E-10 -5.80005455501E-10 -6.66489829343E-10 -7.60615150671E-10 -8.62724514181E-10 -9.73174205590E-10 -1.09233417973E-09 -1.22058855551E-09 -1.35833612838E-09 -1.50599090080E-09 -1.66398263155E-09 -1.83275740425E-09 -2.01277821603E-09 -2.20452558691E-09 -2.40849819059E-09 -2.62521350752E-09 -2.85520850088E-09 -3.09904031640E-09 -3.35728700675E-09 -3.63054828141E-09 -3.91944628284E-09 -4.22462639006E-09 -4.54675805025E-09 -4.88653563970E-09 -5.24467935491E-09 -5.62193613497E-09 -6.01908061628E-09 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