Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 13 4 15 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.23000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4P 4 1 6.00 0.00000000000 1.53000000000 -4.16346090900 4D 4 2 9.50 0.00000000000 1.63000000000 -0.68239085000 5S 5 0 0.00 0.00000000000 2.50000000000 -0.53543371100 5P 5 1 0.00 0.00000000000 1.53000000000 -0.22597975300 0 Version Number Pd Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 16.00000000000 Z valence -198.17756153100 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 887 Number of points in mesh 4 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4P 1 6.00 4D 2 9.50 5S 0 0.00 5P 1 0.00 0.00000000000E+00 1.24392416006E-09 2.51933841015E-09 3.82703992570E-09 5.16784606273E-09 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2.12657849404E-06 2.29180043199E-06 2.46985911934E-06 2.66174661822E-06 2.86853866313E-06 3.09138834751E-06 3.33154272719E-06 3.59034138671E-06 3.86923092078E-06 4.16976579549E-06 4.49362505445E-06 4.84261126327E-06 5.21867381740E-06 5.62390365050E-06 6.06056092056E-06 6.53107368004E-06 7.03805894388E-06 7.58433790568E-06 8.17294206015E-06 8.80714268575E-06 9.49045734272E-06 1.02266743897E-05 1.10198741276E-05 1.18744467212E-05 1.27951201398E-05 1.37869825044E-05 1.48555106569E-05 1.60065968521E-05 1.72465881006E-05 1.85823059808E-05 2.00210992903E-05 2.15708620382E-05 2.32401047392E-05 2.50379598900E-05 2.69742688606E-05 2.90596049524E-05 3.13053373695E-05 3.37236953180E-05 3.63278219764E-05 3.91318401960E-05 4.21509367379E-05 4.54014221047E-05 4.89008212510E-05 5.26679624758E-05 5.67230586976E-05 6.10878224512E-05 6.57855511469E-05 7.08412609440E-05 7.62817852085E-05 8.21359124434E-05 8.84345251263E-05 9.52107146411E-05 1.02499975869E-04 1.10340320612E-04 1.18772479347E-04 1.27840061923E-04 1.37589737626E-04 1.48071469938E-04 1.59338655823E-04 1.71448418549E-04 1.84461765566E-04 1.98443872166E-04 2.13464301024E-04 2.29597258209E-04 2.46921869672E-04 2.65522432003E-04 2.85488696230E-04 3.06916160746E-04 3.29906331605E-04 3.54567033451E-04 3.81012685171E-04 4.09364570622E-04 4.39751139894E-04 4.72308252732E-04 5.07179426615E-04 5.44516072407E-04 5.84477687438E-04 6.27232014941E-04 6.72955153199E-04 7.21831627389E-04 7.74054372003E-04 8.29824658170E-04 8.89351860708E-04 9.52853236399E-04 1.02055340609E-03 1.09268381148E-03 1.16948191257E-03 1.25119021288E-03 1.33805501530E-03 1.43032487481E-03 1.52824880106E-03 1.63207399073E-03 1.74204319974E-03 1.85839165377E-03 1.98134331152E-03 2.11110666622E-03 2.24786967458E-03 2.39179414007E-03 2.54300892916E-03 2.70160257918E-03 2.86761448724E-03 3.04102513222E-03 3.22174495929E-03 3.40960168019E-03 3.60432620866E-03 3.80553668983E-03 4.01272075870E-03 4.22521582025E-03 4.44218704622E-03 4.66260322759E-03 4.88521015119E-03 5.10850136890E-03 5.33068652401E-03 5.54965683761E-03 5.76294806178E-03 5.96770071738E-03 6.16061792039E-03 6.33792089092E-03 6.49530253549E-03 6.62787965536E-03 6.73014424381E-03 6.79591502251E-03 6.81829000303E-03 6.78960171922E-03 6.70137686305E-03 6.54430218810E-03 6.30819964816E-03 5.98201365789E-03 5.55381390500E-03 5.01081874131E-03 4.33944307568E-03 3.52537760284E-03 2.55370476305E-03 1.40905983359E-03 7.58439247778E-05 -1.46150130222E-03 -3.21814851687E-03 -5.20845960821E-03 -7.44547067506E-03 -9.94027758618E-03 -1.27013148547E-02 -1.57335196647E-02 -1.90373792346E-02 -2.26078603361E-02 -2.64332287218E-02 -3.04937716711E-02 -3.47604487220E-02 -3.91935088142E-02 -4.37411273167E-02 -4.83381392346E-02 -5.29049674848E-02 -5.73468745435E-02 -6.15537001821E-02 -6.54002825082E-02 -6.87478015618E-02 -7.14463222762E-02 -7.33388515849E-02 -7.42672553091E-02 -7.40803905477E-02 -7.26448050346E-02 -6.98583010118E-02 -6.56665616939E-02 -6.00828586467E-02 -5.32105714670E-02 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Number of nonzero Dij 1 1 3.55587184651E+00 1 2 -3.21639056791E+00 2 2 5.12024500614E+00 3 3 -5.44207862703E+00 3 4 4.96314050146E-01 4 4 3.52363397503E+00 5 5 7.69849915836E-01 5 6 -2.34523347251E+00 6 6 1.28564853150E+00 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.13000000000E+00 2 1.13000000000E+00 3 1.13000000000E+00 4 1.13000000000E+00 5 1.13000000000E+00 1 1 0 i j (l(j)) -1.07065565344E-01 Q_int 0.00000000000E+00 -3.50877642800E-18 -1.43926547228E-17 -3.32119118753E-17 -6.05601619766E-17 -9.70661821770E-17 -1.43395835220E-16 -2.00254093579E-16 -2.68387170470E-16 -3.48584763327E-16 -4.41682415551E-16 -5.48564002704E-16 -6.70164349610E-16 -8.07471985152E-16 -9.61532041922E-16 -1.13344930824E-15 -1.32439144044E-15 -1.53559234378E-15 -1.76835573060E-15 -2.02405886511E-15 -2.30415650431E-15 -2.61018504522E-15 -2.94376688926E-15 -3.30661503484E-15 -3.70053791008E-15 -4.12744445800E-15 -4.58934948744E-15 -5.08837930318E-15 -5.62677762991E-15 -6.20691184521E-15 -6.83127953739E-15 -7.50251540521E-15 -8.22339851688E-15 -8.99685994715E-15 -9.82599081183E-15 -1.07140507204E-14 -1.16644766684E-14 -1.26808923915E-14 -1.37671182070E-14 -1.49271813651E-14 -1.61653269392E-14 -1.74860292808E-14 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