Generated using Vanderbilt code, version 7 3 5 Author: unknown Generation date: 20 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 4S 4 0 2.00 10.00000000000 1.80000000000 -3.53088223675 4P 4 1 6.00 10.00000000000 2.00000000000 -2.05459684872 4D 4 2 1.00 10.00000000000 2.20000000000 -0.18777146908 5S 5 0 2.00 10.00000000000 1.80000000000 -0.30440967638 5P 5 1 0.00 10.00000000000 2.00000000000 -0.10819514610 0 Version Number Y Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 11.00000000000 Z valence -87.32777801393 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 885 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 6.00 4D 2 1.00 5S 0 2.00 5P 1 0.00 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7.44724315047E-05 7.83664919278E-05 8.24638861771E-05 8.67752203185E-05 9.13116484877E-05 9.60849091545E-05 1.01107348870E-04 1.06391958158E-04 1.11952404377E-04 1.17803065031E-04 1.23959065852E-04 1.30436319924E-04 1.37251569048E-04 1.44422422854E-04 1.51967411391E-04 1.59906023035E-04 1.68258764883E-04 1.77047204708E-04 1.86294036378E-04 1.96023129168E-04 2.06259594566E-04 2.17029849061E-04 2.28361679019E-04 2.40284318214E-04 2.52828511615E-04 2.66026608347E-04 2.79912630115E-04 2.94522366520E-04 3.09893466173E-04 3.26065525827E-04 3.43080200847E-04 3.60981302499E-04 3.79814915756E-04 3.99629510752E-04 4.20476074150E-04 4.42408226761E-04 4.65482371404E-04 4.89757828352E-04 5.15296990586E-04 5.42165472282E-04 5.70432290981E-04 6.00170026459E-04 6.31455009317E-04 6.64367519327E-04 6.98991977978E-04 7.35417170130E-04 7.73736457938E-04 8.14048024343E-04 8.56455115768E-04 9.01066300320E-04 9.47995737889E-04 9.97363473549E-04 1.04929572876E-03 1.10392522121E-03 1.16139149321E-03 1.22184126265E-03 1.28542878376E-03 1.35231623102E-03 1.42267410625E-03 1.49668164645E-03 1.57452728778E-03 1.65640911328E-03 1.74253534222E-03 1.83312485726E-03 1.92840771789E-03 2.02862574544E-03 2.13403309973E-03 2.24489690810E-03 2.36149790828E-03 2.48413113258E-03 2.61310663379E-03 2.74875020716E-03 2.89140421217E-03 3.04142836388E-03 3.19920061172E-03 3.36511804876E-03 3.53959783885E-03 3.72307823370E-03 3.91601958254E-03 4.11890545509E-03 4.33224374619E-03 4.55656789375E-03 4.79243810688E-03 5.04044269024E-03 5.30119938516E-03 5.57535682556E-03 5.86359600535E-03 6.16663185368E-03 6.48521486319E-03 6.82013278582E-03 7.17221242527E-03 7.54232148086E-03 7.93137049803E-03 8.34031488468E-03 8.77015702165E-03 9.22194847718E-03 9.69679227043E-03 1.01958453028E-02 1.07203208171E-02 1.12714909914E-02 1.18506896592E-02 1.24593150959E-02 1.30988329325E-02 1.37707791995E-02 1.44767634725E-02 1.52184721296E-02 1.59976717501E-02 1.68162126195E-02 1.76760323732E-02 1.85791597647E-02 1.95277185499E-02 2.05239315302E-02 2.15701246961E-02 2.26687315140E-02 2.38222973725E-02 2.50334840885E-02 2.63050746280E-02 2.76399778918E-02 2.90412336392E-02 3.05120175654E-02 3.20556464324E-02 3.36755833654E-02 3.53754432208E-02 3.71589980488E-02 3.90301826633E-02 4.09931002307E-02 4.30520279732E-02 4.52114228910E-02 4.74759274699E-02 4.98503754836E-02 5.23397976446E-02 5.49494273570E-02 5.76847062452E-02 6.05512897277E-02 6.35550522582E-02 6.67020926247E-02 6.99987387287E-02 7.34515523816E-02 7.70673335062E-02 8.08531241410E-02 8.48162118512E-02 8.89641326981E-02 9.33046734982E-02 9.78458735152E-02 1.02596025195E-01 1.07563674190E-01 1.12757618140E-01 1.18186904624E-01 1.23860827512E-01 1.29788922191E-01 1.35980959112E-01 1.42446935546E-01 1.49197065628E-01 1.56241768085E-01 1.63591651867E-01 1.71257499084E-01 1.79250245374E-01 1.87580957034E-01 1.96260805170E-01 2.05301036021E-01 2.14712937646E-01 2.24507802292E-01 2.34696884424E-01 2.45291353707E-01 2.56302243068E-01 2.67740390772E-01 2.79616376986E-01 2.91940453489E-01 3.04722466886E-01 3.17971774438E-01 3.31697152138E-01 3.45906694779E-01 3.60607707262E-01 3.75806586983E-01 3.91508696535E-01 4.07718226692E-01 4.24438048725E-01 4.41669556227E-01 4.59412495514E-01 4.77664784803E-01 4.96422321296E-01 5.15678776659E-01 5.35425379931E-01 5.55650688631E-01 5.76340347290E-01 5.97476834438E-01 6.19039197416E-01 6.41002776345E-01 6.63338917398E-01 6.86014676205E-01 7.08992513012E-01 7.32229980261E-01 7.55679404983E-01 7.79287567293E-01 8.02995378209E-01 8.26737558616E-01 8.50442323683E-01 8.74031075289E-01 8.97418108071E-01 9.20510332324E-01 9.43207020910E-01 9.65399584611E-01 9.86971384087E-01 1.00779758469E+00 1.02774506363E+00 1.04667237700E+00 1.06442979811E+00 1.08085943597E+00 1.09579544669E+00 1.10906434898E+00 1.12048545684E+00 1.12987144293E+00 1.13702904646E+00 1.14175994022E+00 1.14386177104E+00 1.14312938939E+00 1.13935628154E+00 1.13233622018E+00 1.12186514542E+00 1.10774329034E+00 1.08977756086E+00 1.06778417964E+00 1.04159160006E+00 1.01104369378E+00 9.76003210748E-01 9.36355506466E-01 8.92012525319E-01 8.42917022045E-01 7.89046996500E-01 7.30420307181E-01 6.67099419874E-01 5.99196235984E-01 5.26876932864E-01 4.50366734203E-01 3.69954512920E-01 2.85997112427E-01 1.98923252302E-01 1.09236864953E-01 1.75196869032E-02 -7.55670959535E-02 -1.69282375250E-01 -2.62806074456E-01 -3.55241815525E-01 -4.45621615268E-01 -5.32912964307E-01 -6.16028677440E-01 -6.93839944200E-01 -7.65193049300E-01 -8.28930274660E-01 -8.83915539625E-01 -9.29065376805E-01 -9.63385884036E-01 -9.86016326106E-01 -9.96280088559E-01 -9.93743694943E-01 -9.78284590157E-01 -9.50168344924E-01 -9.10135846761E-01 -8.59500880995E-01 -8.00258257641E-01 -7.35624912734E-01 -6.63224024208E-01 -5.85031305314E-01 -5.02866807402E-01 -4.18862000998E-01 -3.35441029657E-01 -2.55287831363E-01 -1.81278517931E-01 -1.16387814714E-01 -6.35411340650E-02 -2.53971218619E-02 -4.28021007664E-03 2.52359898276E-04 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 6.27626886771E-01 1 2 -1.34047837171E+00 2 2 -1.65344650214E+00 3 3 5.78000798329E+00 3 4 5.62312670544E+00 4 4 6.74268166648E+00 5 5 1.01385170734E+01 5 6 -1.23689331451E+01 6 6 1.59375245106E+01 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.20000000000E+00 2 1.20000000000E+00 3 1.20000000000E+00 4 1.20000000000E+00 5 1.20000000000E+00 1 1 0 i j (l(j)) -4.45663722985E-01 Q_int 0.00000000000E+00 -6.47880966800E-12 -2.63601165611E-11 -6.03313092648E-11 -1.09107327932E-10 -1.73431680070E-10 -2.54077492472E-10 -3.51848600569E-10 -4.67580676504E-10 -6.02142397281E-10 -7.56436654401E-10 -9.31401806427E-10 -1.12801297599E-09 -1.34728339275E-09 -1.59026578401E-09 -1.85805381454E-09 -2.15178357738E-09 -2.47263513742E-09 -2.82183412957E-09 -3.20065341345E-09 -3.61041478654E-09 -4.05249075785E-09 -4.52830638426E-09 -5.03934117159E-09 -5.58713104286E-09 -6.17327037586E-09 -6.79941411264E-09 -7.46727994325E-09 -8.17865056650E-09 -8.93537603030E-09 -9.73937615431E-09 -1.05926430380E-08 -1.14972436566E-08 -1.24553225490E-08 -1.34691045994E-08 -1.45408979169E-08 -1.56730968166E-08 -1.68681849054E-08 -1.81287382751E-08 -1.94574288091E-08 -2.08570276041E-08 -2.23304085120E-08 -2.38805518062E-08 -2.55105479761E-08 -2.72236016552E-08 -2.90230356856E-08 -3.09122953267E-08 -3.28949526092E-08 -3.49747108431E-08 -3.71554092829E-08 -3.94410279555E-08 -4.18356926583E-08 -4.43436801306E-08 -4.69694234066E-08 -4.97175173556E-08 -5.25927244156E-08 -5.55999805269E-08 -5.87444012736E-08 -6.20312882389E-08 -6.54661355829E-08 -6.90546368496E-08 -7.28026920116E-08 -7.67164147608E-08 -8.08021400528E-08 -8.50664319151E-08 -8.95160915274E-08 -9.41581655837E-08 -9.89999549452E-08 -1.04049023596E-07 -1.09313207909E-07 -1.14800626237E-07 -1.20519688838E-07 -1.26479108139E-07 -1.32687909371E-07 -1.39155441561E-07 -1.45891388911E-07 -1.52905782580E-07 -1.60209012863E-07 -1.67811841804E-07 -1.75725416244E-07 -1.83961281326E-07 -1.92531394458E-07 -2.01448139783E-07 -2.10724343128E-07 -2.20373287492E-07 -2.30408729059E-07 -2.40844913777E-07 -2.51696594507E-07 -2.62979048767E-07 -2.74708097104E-07 -2.86900122083E-07 -2.99572087958E-07 -3.12741561011E-07 -3.26426730602E-07 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