Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 13 5 2013 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.70000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 0.00000000000 1.60000000000 -2.93430532900 4P 4 1 6.00 0.00000000000 1.60000000000 -1.61217768000 4D 4 2 1.00 0.00000000000 1.60000000000 -0.06696050300 5S 5 0 1.00 0.00000000000 1.60000000000 -0.24182390900 5P 5 1 0.00 0.00000000000 1.60000000000 -0.08957112300 0 Version Number Sr Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 10.00000000000 Z valence -69.85620725260 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 883 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 1.00 5P 1 0.00 0.00000000000E+00 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3.88768128836E-03 4.08913772973E-03 4.30097436821E-03 4.52372104280E-03 4.75793411273E-03 5.00419790991E-03 5.26312595893E-03 5.53536249122E-03 5.82158388493E-03 6.12250018681E-03 6.43885681909E-03 6.77143617719E-03 7.12105943156E-03 7.48858843153E-03 7.87492750520E-03 8.28102559458E-03 8.70787826751E-03 9.15652996409E-03 9.62807619149E-03 1.01236660042E-02 1.06445043886E-02 1.11918548948E-02 1.17670422408E-02 1.23714551945E-02 1.30065494047E-02 1.36738503881E-02 1.43749567574E-02 1.51115433015E-02 1.58853645295E-02 1.66982579957E-02 1.75521479903E-02 1.84490492935E-02 1.93910709426E-02 2.03804203464E-02 2.14194072851E-02 2.25104482436E-02 2.36560707530E-02 2.48589178883E-02 2.61217529297E-02 2.74474640810E-02 2.88390694135E-02 3.02997216728E-02 3.18327136844E-02 3.34414832505E-02 3.51296186537E-02 3.69008639279E-02 3.87591244302E-02 4.07084723005E-02 4.27531519305E-02 4.48975859005E-02 4.71463802008E-02 4.95043301682E-02 5.19764258260E-02 5.45678576346E-02 5.72840216885E-02 6.01305252444E-02 6.31131916806E-02 6.62380655766E-02 6.95114172539E-02 7.29397473542E-02 7.65297905789E-02 8.02885196003E-02 8.42231478648E-02 8.83411323241E-02 9.26501750921E-02 9.71582248745E-02 1.01873476785E-01 1.06804372063E-01 1.11959596122E-01 1.17348075433E-01 1.22978973522E-01 1.28861684729E-01 1.35005827092E-01 1.41421232690E-01 1.48117936445E-01 1.55106162399E-01 1.62396307659E-01 1.69998923571E-01 1.77924693987E-01 1.86184410180E-01 1.94788942452E-01 2.03749207703E-01 2.13076132847E-01 2.22780613879E-01 2.32873469945E-01 2.43365391904E-01 2.54266885899E-01 2.65588209792E-01 2.77339304010E-01 2.89529714609E-01 3.02168509337E-01 3.15264185323E-01 3.28824568118E-01 3.42856702233E-01 3.57366731185E-01 3.72359767962E-01 3.87839754743E-01 4.03809310467E-01 4.20269568147E-01 4.37219997789E-01 4.54658218303E-01 4.72579794837E-01 4.90978022530E-01 5.09843696687E-01 5.29164867634E-01 5.48926581561E-01 5.69110605935E-01 5.89695140838E-01 6.10654514903E-01 6.31958867384E-01 6.53573816490E-01 6.75460114047E-01 6.97573289154E-01 7.19863280208E-01 7.42274058375E-01 7.64743244028E-01 7.87201719005E-01 8.09573236588E-01 8.31774034535E-01 8.53712453692E-01 8.75288567664E-01 8.96393829412E-01 9.16910740100E-01 9.36712548584E-01 9.55662988898E-01 9.73616064937E-01 9.90415893335E-01 1.00589661429E+00 1.01988238580E+00 1.03218747130E+00 1.04261643970E+00 1.05096449197E+00 1.05701793296E+00 1.06055480794E+00 1.06134572421E+00 1.05915487980E+00 1.05374132229E+00 1.04486046217E+00 1.03226586539E+00 1.01571135077E+00 9.94953418351E-01 9.69754033793E-01 9.39883794219E-01 9.05125498679E-01 8.65278145318E-01 8.20161372043E-01 7.69620357845E-01 7.13531189640E-01 6.51806701122E-01 5.84402771645E-01 5.11325074087E-01 4.32636234370E-01 3.48463363369E-01 2.59005891610E-01 1.64543625043E-01 6.54449055900E-02 -3.78252606256E-02 -1.44697288166E-01 -2.54489522327E-01 -3.66401440874E-01 -4.79507858105E-01 -5.92754509714E-01 -7.04955457483E-01 -8.14792836277E-01 -9.20819548566E-01 -1.02146561052E+00 -1.11504896744E+00 -1.19979171230E+00 -1.27384279204E+00 -1.33530842685E+00 -1.38229165724E+00 -1.41294261368E+00 -1.42552133230E+00 -1.41847517283E+00 -1.39053317259E+00 -1.34081996416E+00 -1.26899222555E+00 -1.17540099930E+00 -1.06128364053E+00 -9.28989612099E-01 -7.82244853407E-01 -6.26460261508E-01 -4.69088227605E-01 -3.20053805701E-01 -1.92076894341E-01 -1.02739851117E-01 -5.49731529099E-02 -1.98896842698E-02 2.04343406572E-03 -2.77616199866E-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 0.00000000000E+00 9 Number of nonzero Dij 1 1 4.06638598931E-01 1 2 -2.86028497580E+00 2 2 -3.42469798710E+00 3 3 1.36570102167E-01 3 4 -1.74264477554E+00 4 4 -9.70117971580E-01 5 5 5.89538926722E+00 5 6 -4.66818962361E+00 6 6 8.00541211628E+00 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.40000000000E+00 2 1.40000000000E+00 3 1.40000000000E+00 4 1.40000000000E+00 5 1.40000000000E+00 1 1 0 i j (l(j)) -5.53823008366E-01 Q_int 0.00000000000E+00 -8.02128705628E-12 -3.26359428056E-11 -7.46950095610E-11 -1.35083640690E-10 -2.14722358239E-10 -3.14568355315E-10 -4.35616844784E-10 -5.78902455918E-10 -7.45500680664E-10 -9.36529371262E-10 -1.15315029103E-09 -1.39657072015E-09 -1.66804511837E-09 -1.96887684672E-09 -2.30041995005E-09 -2.66408100286E-09 -3.06132102032E-09 -3.49365743697E-09 -3.96266615530E-09 -4.46998366682E-09 -5.01730924801E-09 -5.60640723379E-09 -6.23910937129E-09 -6.91731725665E-09 -7.64300485771E-09 -8.41822112572E-09 -9.24509269903E-09 -1.01258267020E-08 -1.10627136427E-08 -1.20581304122E-08 -1.31145433895E-08 -1.42345116564E-08 -1.54206903243E-08 -1.66758339784E-08 -1.80028002435E-08 -1.94045534742E-08 -2.08841685752E-08 -2.24448349554E-08 -2.40898606212E-08 -2.58226764129E-08 -2.76468403901E-08 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