Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 3 2 2014 Automatically converted from original format 0 The Pseudo was generated with a Non-Relativistic Calculation 1.25000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 0.00000000000 1.25000000000 -1.74236381000 2P 2 1 4.00 0.00000000000 1.25000000000 -0.67659508300 0 Version Number O Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 6.00000000000 Z valence -31.72008612950 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 737 Number of points in mesh 2 5 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 4.00 0.00000000000E+00 5.29635113499E-06 1.06832360010E-05 1.61622021457E-05 2.17348235702E-05 2.74027011807E-05 3.31674632488E-05 3.90307658791E-05 4.49942934849E-05 5.10597592724E-05 5.72289057325E-05 6.35035051415E-05 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7.34873593612E-15 1.09923802826E-10 1.01285860825E-10 1.04375593903E-10 1.06368881693E-10 1.08536074880E-10 1.10759718815E-10 1.13060420132E-10 1.15445030907E-10 1.17923068691E-10 1.20504929050E-10 1.23200694893E-10 1.26022497137E-10 1.28982671768E-10 1.32095382548E-10 1.35373924499E-10 1.38835836912E-10 1.42495818652E-10 1.46374124006E-10 1.50488222280E-10 1.54860914705E-10 1.59513054538E-10 1.64469605916E-10 1.69755204425E-10 1.75398513211E-10 1.81428122584E-10 1.87876072001E-10 1.94776033298E-10 2.02163310067E-10 2.10075907093E-10 2.18556880040E-10 2.27647588365E-10 2.37395578582E-10 2.47852556889E-10 2.59066511411E-10 2.71099288344E-10 2.84009659567E-10 2.97858391546E-10 3.12719114521E-10 3.28659419889E-10 3.45761513826E-10 3.64102666735E-10 3.83770544376E-10 4.04871139594E-10 4.27475328001E-10 4.51720841471E-10 4.77695788473E-10 5.05525409909E-10 5.35345052577E-10 5.67267113512E-10 6.01457906635E-10 6.38049285658E-10 6.77214719314E-10 7.19108042854E-10 7.63923185918E-10 8.11845281534E-10 8.63075241535E-10 9.17835767828E-10 9.76332457663E-10 1.03883247317E-09 1.10557284768E-09 1.17683918691E-09 1.25289147687E-09 1.33406634411E-09 1.42065192318E-09 1.51302114680E-09 1.61150557699E-09 1.71650542102E-09 1.82840818181E-09 1.94764581923E-09 2.07468860647E-09 2.20998223945E-09 2.35406106916E-09 2.50743835828E-09 2.67069088281E-09 2.84439613907E-09 3.02925242640E-09 3.22583344881E-09 3.43491140083E-09 3.65722651110E-09 3.89352615288E-09 4.14471354174E-09 4.41163358607E-09 4.69518655304E-09 4.99643471722E-09 5.31633512635E-09 5.65607278277E-09 6.01674847725E-09 6.39959609628E-09 6.80596058633E-09 7.23713914630E-09 7.69463854031E-09 8.17997359646E-09 8.69473432340E-09 9.24062137449E-09 9.81949729321E-09 1.04331693658E-08 1.10837157696E-08 1.17732030575E-08 1.25038860827E-08 1.32781513995E-08 1.40984271151E-08 1.49673568419E-08 1.58877533643E-08 1.68624940124E-08 1.78946774042E-08 1.89875862364E-08 2.01445865395E-08 2.13693693224E-08 2.26657114175E-08 2.40377136390E-08 2.54895133531E-08 2.70257249040E-08 2.86509720535E-08 3.03702961521E-08 3.21890048666E-08 3.41125468817E-08 3.61468497138E-08 3.82980445509E-08 4.05726881978E-08 4.29775862989E-08 4.55200457867E-08 4.82075679931E-08 5.10484116121E-08 5.40507878364E-08 5.72238873607E-08 6.05768995133E-08 6.41200204634E-08 6.78634401514E-08 7.18184026037E-08 7.59964873709E-08 8.04098077508E-08 8.50716571581E-08 8.99952184277E-08 9.51951074775E-08 1.00686340389E-07 1.06484976010E-07 1.12607655191E-07 1.19072174537E-07 1.25897262477E-07 1.33102311887E-07 1.40708231299E-07 1.48737011474E-07 1.57211109317E-07 1.66155296659E-07 1.75594674477E-07 1.85556417248E-07 1.96068677370E-07 2.07161292114E-07 2.18865779063E-07 2.31215185145E-07 2.44244150589E-07 2.57990094702E-07 2.72490783928E-07 2.87787652564E-07 3.03923222264E-07 3.20943061812E-07 3.38894446913E-07 3.57827564296E-07 3.77795584472E-07 3.98853510074E-07 4.21060354119E-07 4.44477999368E-07 4.69170531501E-07 4.95207415140E-07 5.22659616446E-07 5.51604090782E-07 5.82119571261E-07 6.14290970611E-07 6.48206678315E-07 6.83959427773E-07 7.21647809909E-07 7.61375393055E-07 8.03250295337E-07 8.47387566144E-07 8.93907589984E-07 9.42937391761E-07 9.94610778302E-07 1.04906796342E-06 1.10645770174E-06 1.16693534172E-06 1.23066521246E-06 1.29782074737E-06 1.36858229920E-06 1.44314257468E-06 1.52170270209E-06 1.60447440292E-06 1.69168133389E-06 1.78355803140E-06 1.88035213147E-06 1.98232296450E-06 2.08974614364E-06 2.20290763102E-06 2.32211216762E-06 2.44767856503E-06 2.57994242582E-06 2.71925759756E-06 2.86599504664E-06 3.02054753723E-06 3.18332520386E-06 3.35476205732E-06 3.53531442028E-06 3.72546049961E-06 3.92570568457E-06 4.13658080414E-06 4.35864366608E-06 4.59248219842E-06 4.83871446794E-06 5.09798999722E-06 5.37099259869E-06 5.65844199190E-06 5.96109456137E-06 6.27974573308E-06 6.61523205463E-06 6.96843477601E-06 7.34027812605E-06 7.73173681631E-06 8.14383360994E-06 8.57764501058E-06 9.03430351943E-06 9.51499796930E-06 1.00209819304E-05 1.05535677234E-05 1.11141416545E-05 1.17041551734E-05 1.23251386514E-05 1.29786975823E-05 1.36665214418E-05 1.43903849393E-05 1.51521538831E-05 1.59537881532E-05 1.67973496878E-05 1.76850019994E-05 1.86190206528E-05 1.96017953953E-05 2.06358383471E-05 2.17237869398E-05 2.28684122452E-05 2.40726259662E-05 2.53394842942E-05 2.66721991767E-05 2.80741410927E-05 2.95488523439E-05 3.11000481983E-05 3.27316347213E-05 3.44477025727E-05 3.62525622978E-05 3.81507172710E-05 4.01469097551E-05 4.22461080350E-05 4.44535278530E-05 4.67746409403E-05 4.92151831006E-05 5.17811755794E-05 5.44789299197E-05 5.73150633556E-05 6.02965149660E-05 6.34305584153E-05 6.67248145911E-05 7.01872745617E-05 7.38263036832E-05 7.76506726009E-05 8.16695618431E-05 8.58925869506E-05 9.03298121520E-05 9.49917829658E-05 9.98895167317E-05 1.05034556774E-04 1.10438969549E-04 1.16115378799E-04 1.22076977560E-04 1.28337559900E-04 1.34911537154E-04 1.41813964539E-04 1.49060565757E-04 1.56667751817E-04 1.64652656501E-04 1.73033147447E-04 1.81827861196E-04 1.91056226140E-04 2.00738486619E-04 2.10895728031E-04 2.21549901220E-04 2.32723851544E-04 2.44441332029E-04 2.56727050722E-04 2.69606652330E-04 2.83106785379E-04 2.97255089320E-04 3.12080228760E-04 3.27611905142E-04 3.43880866836E-04 3.60918929849E-04 3.78758978150E-04 3.97434968357E-04 4.16981934725E-04 4.37435981738E-04 4.58834271505E-04 4.81215013999E-04 5.04617433985E-04 5.29081750208E-04 5.54649132427E-04 5.81361644305E-04 6.09262193978E-04 6.38394445905E-04 6.68802766282E-04 7.00532060177E-04 7.33627720990E-04 7.68135452155E-04 8.04101104100E-04 8.41570524731E-04 8.80589311449E-04 9.21202611601E-04 9.63454826323E-04 1.00738933316E-03 1.05304812539E-03 1.10047145213E-03 1.14969737844E-03 1.20076131464E-03 1.25369549368E-03 1.30852836748E-03 1.36528395821E-03 1.42398114344E-03 1.48463281904E-03 1.54724506813E-03 1.61181607962E-03 1.67833517731E-03 1.74678154046E-03 1.81712290599E-03 1.88931415431E-03 1.96329565655E-03 2.03899157994E-03 2.11630794130E-03 2.19513051945E-03 2.27532254620E-03 2.35672219516E-03 2.43913983744E-03 2.52235502770E-03 2.60611323680E-03 2.69012226767E-03 2.77404837272E-03 2.85751200596E-03 2.94008321597E-03 3.02127660899E-03 3.10054596603E-03 3.17727820489E-03 3.25078710281E-03 3.32030624419E-03 3.38498152248E-03 3.44386298225E-03 3.49589598857E-03 3.53991170798E-03 3.57461680757E-03 3.59858234557E-03 3.61023181584E-03 3.60782822434E-03 3.58946024494E-03 3.55302726767E-03 3.49622337899E-03 3.41652018684E-03 3.31114834138E-03 3.17707780408E-03 3.01099675520E-03 2.80928896061E-03 2.56800977818E-03 2.28286037114E-03 1.94916049868E-03 1.56181941886E-03 1.11530508261E-03 6.03611481305E-04 2.02241271286E-05 -6.41916425857E-04 -1.39045297491E-03 -2.23365209039E-03 -3.18044646019E-03 -4.24047923982E-03 -5.42415033493E-03 -6.74266450600E-03 -8.20808136648E-03 -9.83336687204E-03 -1.16324465029E-02 -1.36202595987E-02 -1.58128148298E-02 -1.82272462478E-02 -2.08818700247E-02 -2.37962405986E-02 -2.69912066791E-02 -3.04889656548E-02 -3.43131162588E-02 -3.84887082013E-02 -4.30422882786E-02 -4.80019413320E-02 -5.33973252952E-02 -5.92596986124E-02 -6.56219384337E-02 -7.25185481099E-02 -7.99856514281E-02 -8.80609721392E-02 -9.67837954375E-02 -1.06194909569E-01 -1.16336523906E-01 -1.27252160744E-01 -1.38986517077E-01 -1.51585292527E-01 -1.65094979966E-01 -1.79562613351E-01 -1.95035469655E-01 -2.11560718977E-01 -2.29185018537E-01 -2.47954045107E-01 -2.67911960976E-01 -2.89100808216E-01 -3.11559825973E-01 -3.35324686580E-01 -3.60426645441E-01 -3.86891601310E-01 -4.14739063953E-01 -4.43981026955E-01 -4.74620745545E-01 -5.06651420197E-01 -5.40054789598E-01 -5.74799638602E-01 -6.10840230285E-01 -6.48114674259E-01 -6.86543248985E-01 -7.26026698314E-01 -7.66444531298E-01 -8.07653357706E-01 -8.49485301036E-01 -8.91746537226E-01 -9.34216016992E-01 -9.76644438431E-01 -1.01875354647E+00 -1.06023584624E+00 -1.10075482760E+00 -1.13994580811E+00 -1.17741751134E+00 -1.21275450561E+00 -1.24552063381E+00 -1.27526356905E+00 -1.30152062864E+00 -1.32382597376E+00 -1.34171930745E+00 -1.35475616150E+00 -1.36251983005E+00 -1.36463495784E+00 -1.36078273167E+00 -1.35071753795E+00 -1.33428484721E+00 -1.31143995803E+00 -1.28226707737E+00 -1.24699803108E+00 -1.20602968712E+00 -1.15993893223E+00 -1.10949378133E+00 -1.05565891606E+00 -9.99593665338E-01 -9.42640166919E-01 -8.86299216445E-01 -8.32191151795E-01 -7.81999085333E-01 -7.37391947514E-01 -6.99925221315E-01 -6.70918029384E-01 -6.51306498505E-01 -6.41475216722E-01 -6.41071260535E-01 -6.48808877712E-01 -6.62277614023E-01 -6.77772595344E-01 -6.90172868262E-01 -6.92902066310E-01 -6.78014867406E-01 -6.36462018965E-01 -5.58594779786E-01 -4.34974224051E-01 -2.57548312768E-01 -2.12443625358E-02 2.74012033335E-01 6.20911073116E-01 1.00218820285E+00 1.38825348177E+00 1.73572490875E+00 1.98806081184E+00 2.08022558171E+00 1.95041369149E+00 1.56347918572E+00 9.52771862654E-01 2.92799271565E-01 -4.21849288344E-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 7 Number of nonzero Dij 1 1 6.21851931511E-01 1 2 -9.41797462651E-01 2 2 -1.55993124680E+00 3 3 1.14414598840E+01 3 4 -1.52774543724E+01 4 4 1.97558095523E+01 5 5 3.35305147654E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 9.00000000000E-01 2 9.00000000000E-01 3 9.00000000000E-01 4 9.00000000000E-01 5 9.00000000000E-01 1 1 0 i j (l(j)) -2.66336011772E-01 Q_int 0.00000000000E+00 -3.10246052743E-10 -1.26228775467E-09 -2.88904158163E-09 -5.22474334972E-09 -8.30499685720E-09 -1.21668242575E-08 -1.68487182235E-08 -2.23906959669E-08 -2.88343551757E-08 -3.62229319391E-08 -4.46013607274E-08 -5.40163364999E-08 -6.45163790154E-08 -7.61518994204E-08 -8.89752691975E-08 -1.03040891554E-07 -1.18405275336E-07 -1.35127111561E-07 -1.53267352649E-07 -1.72889294461E-07 -1.94058661232E-07 -2.16843693503E-07 -2.41315239159E-07 -2.67546847676E-07 -2.95614867692E-07 -3.25598548020E-07 -3.57580142220E-07 -3.91645016853E-07 -4.27881763550E-07 -4.66382315021E-07 -5.07242065152E-07 -5.50559993321E-07 -5.96438793089E-07 -6.44985005416E-07 -6.96309156551E-07 -7.50525900773E-07 -8.07754168140E-07 -8.68117317431E-07 -9.31743294445E-07 -9.98764795862E-07 -1.06931943885E-06 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