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 2.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5S 5 0 2.00 0.00000000000 1.70000000000 -2.91270987500 5P 5 1 6.00 0.00000000000 1.90000000000 -1.69283000700 5D 5 2 1.00 0.00000000000 2.00000000000 -0.26927596000 6S 6 0 1.50 0.00000000000 1.70000000000 -0.30471187300 6P 6 1 0.50 0.00000000000 1.90000000000 -0.12406957200 4F 4 3 0.00 0.00000000000 2.00000000000 -0.37841985300 0 Version Number La Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 11.00000000000 Z valence -101.71754703000 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 3 Max angular momentum component 995 Number of points in mesh 6 8 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5S 0 2.00 5P 1 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1.83996057071E-03 1.93359475105E-03 2.03022204286E-03 2.12970069987E-03 2.23184574514E-03 2.33642295041E-03 2.44314222049E-03 2.55165019019E-03 2.66152211183E-03 2.77225283216E-03 2.88324690173E-03 2.99380763531E-03 3.10312512114E-03 3.21026305699E-03 3.31414429433E-03 3.41353507975E-03 3.50702776051E-03 3.59302201883E-03 3.66970433695E-03 3.73502578223E-03 3.78667780918E-03 3.82206614273E-03 3.83828246869E-03 3.83207399617E-03 3.79981059429E-03 3.73744962005E-03 3.64049813442E-03 3.50397265958E-03 3.32235618187E-03 3.08955261359E-03 2.79883851075E-03 2.44281215680E-03 2.01334015538E-03 1.50150143822E-03 8.97529147305E-04 1.90750345485E-04 -6.30475869684E-04 -1.57882167631E-03 -2.66805447202E-03 -3.91310115869E-03 -5.33011158481E-03 -6.93652064838E-03 -8.75110753477E-03 -1.07940511772E-02 -1.30869800531E-02 -1.56530148947E-02 -1.85168019418E-02 -2.17045347747E-02 -2.52439616623E-02 -2.91643758914E-02 -3.34965852952E-02 -3.82728575328E-02 -4.35268368796E-02 -4.92934278010E-02 -5.56086406587E-02 -6.25093936420E-02 -7.00332656483E-02 -7.82181932785E-02 -8.71021060130E-02 -9.67224921126E-02 -1.07115888830E-01 -1.18317289283E-01 -1.30359459569E-01 -1.43272158907E-01 -1.57081257292E-01 -1.71807744779E-01 -1.87466629040E-01 -2.04065718242E-01 -2.21604289743E-01 -2.40071646678E-01 -2.59445569067E-01 -2.79690669767E-01 -3.00756670553E-01 -3.22576620760E-01 -3.45065086332E-01 -3.68116347574E-01 -3.91602650751E-01 -4.15372571779E-01 -4.39249559230E-01 -4.63030738609E-01 -4.86486070781E-01 -5.09357973002E-01 -5.31361521875E-01 -5.52185372217E-01 -5.71493533726E-01 -5.88928157314E-01 -6.04113482851E-01 -6.16661099500E-01 -6.26176654087E-01 -6.32268122052E-01 -6.34555715239E-01 -6.32683444513E-01 -6.26332278483E-01 -6.15234732563E-01 -5.99190592213E-01 -5.78083302804E-01 -5.51896359391E-01 -5.20728785227E-01 -4.84808516559E-01 -4.44502202391E-01 -4.00319609770E-01 -3.52910499756E-01 -3.03051556560E-01 -2.51620734617E-01 -1.99556322900E-01 -1.47798169934E-01 -9.72090056985E-02 -4.84747490730E-02 -1.98430401416E-03 4.23082033403E-02 8.50322564128E-02 1.27549522285E-01 1.72084492241E-01 2.21811529615E-01 2.80863137508E-01 3.54213565821E-01 4.47381058621E-01 5.65883012979E-01 7.14374601009E-01 8.95408765876E-01 1.10778334102E+00 1.34450395402E+00 1.59051182531E+00 1.82053726410E+00 1.99779282743E+00 2.07478784375E+00 1.99843978135E+00 1.72298923403E+00 1.23662706811E+00 6.07549062864E-01 9.12069687727E-02 -7.90709106841E-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 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 12 Number of nonzero Dij 1 1 -7.91006674769E-01 1 2 -1.12954662195E+00 2 2 -3.64403952807E+00 3 3 -1.70923016220E+00 3 4 -1.27250190272E+00 4 4 -1.42373173968E+00 5 5 -8.12723203913E-01 5 6 -1.66709361305E+00 6 6 -1.98769938217E+00 7 7 7.65294058352E+01 7 8 6.70316642992E+01 8 8 5.72673979305E+01 8 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)) -5.30735631381E-01 Q_int 0.00000000000E+00 -2.94080410219E-12 -1.19651514537E-11 -2.73850554146E-11 -4.95250353095E-11 -7.87225775040E-11 -1.15328612890E-10 -1.59708011352E-10 -2.12240093815E-10 -2.73319162479E-10 -3.43355049888E-10 -4.22773687482E-10 -5.12017694318E-10 -6.11546986671E-10 -7.21839409230E-10 -8.43391388654E-10 -9.76718610277E-10 -1.12235671874E-09 -1.28086204345E-09 -1.45281234960E-09 -1.63880761585E-09 -1.83947083939E-09 -2.05544886947E-09 -2.28741327033E-09 -2.53606121462E-09 -2.80211640823E-09 -3.08633004788E-09 -3.38948181230E-09 -3.71238088842E-09 -4.05586703369E-09 -4.42081167573E-09 -4.80811905078E-09 -5.21872738207E-09 -5.65361009978E-09 -6.11377710371E-09 -6.60027607048E-09 -7.11419380656E-09 -7.65665764881E-09 -8.22883691427E-09 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