Generated using Vanderbilt code, version 7 3 4 Author: unknown Generation date: 4 3 5 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 3S 3 0 2.00 10.00000000000 1.70000000000 -1.25737687865 3P 3 1 4.00 10.00000000000 1.70000000000 -0.50415215253 0 Version Number S Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA LYP B88 BLYP BLYP Exchange-Correlation functional 6.00000000000 Z valence -20.11448334882 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 811 Number of points in mesh 2 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 4.00 0.00000000000E+00 2.64817556750E-06 5.34161800049E-06 8.08110107287E-06 1.08674117851E-05 1.37013505904E-05 1.65837316244E-05 1.95153829396E-05 2.24971467425E-05 2.55298796362E-05 2.86144528662E-05 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1.03729222721E-03 1.27526128982E-03 1.54063086087E-03 1.83599922932E-03 2.16418453338E-03 2.52824166932E-03 2.93147995426E-03 3.37748197962E-03 3.87012382107E-03 4.41359602904E-03 5.01242637555E-03 5.67150327049E-03 6.39610119636E-03 7.19190670805E-03 8.06504623992E-03 9.02211517591E-03 1.00702079992E-02 1.12169500207E-02 1.24705301403E-02 1.38397348314E-02 1.53339832960E-02 1.69633635931E-02 1.87386694029E-02 2.06714376907E-02 2.27739866962E-02 2.50594541402E-02 2.75418351878E-02 3.02360199459E-02 3.31578302102E-02 3.63240544032E-02 3.97524805868E-02 4.34619271315E-02 4.74722691711E-02 5.18044615300E-02 5.64805554530E-02 6.15237096307E-02 6.69581928503E-02 7.28093779222E-02 7.91037247503E-02 8.58687508327E-02 9.31329874407E-02 1.00925919729E-01 1.09277907067E-01 1.18220083259E-01 1.27784231693E-01 1.38002634264E-01 1.48907889540E-01 1.60532698157E-01 1.72909610447E-01 1.86070733833E-01 2.00047395593E-01 2.14869756966E-01 2.30566374445E-01 2.47163705425E-01 2.64685552059E-01 2.83152442183E-01 3.02580941562E-01 3.22982896909E-01 3.44364603729E-01 3.66725903190E-01 3.90059199928E-01 4.14348410483E-01 4.39567835706E-01 4.65680971070E-01 4.92639252658E-01 5.20380757699E-01 5.48828863685E-01 5.77890893348E-01 6.07456755788E-01 6.37397622239E-01 6.67564657919E-01 6.97787858268E-01 7.27875027056E-01 7.57610958288E-01 7.86756873388E-01 8.15050195874E-01 8.42204728750E-01 8.67911334546E-01 8.91839205155E-01 9.13637826863E-01 9.32939753775E-01 9.49364294407E-01 9.62522236042E-01 9.72021706633E-01 9.77475288845E-01 9.78508461770E-01 9.74769446843E-01 9.65940475608E-01 9.51750475957E-01 9.31989086371E-01 9.06521854637E-01 8.75306355083E-01 8.38408861623E-01 7.96021046113E-01 7.48476029866E-01 6.96262893425E-01 6.40038561936E-01 5.80635725886E-01 5.19065221216E-01 4.56511048924E-01 3.94315971900E-01 3.33955462556E-01 2.76997642643E-01 2.25046895777E-01 1.79669001080E-01 1.42296116057E-01 1.14110695485E-01 9.59087150193E-02 8.79443507057E-02 8.97608319486E-02 1.00015530476E-01 1.16311737140E-01 1.35054975631E-01 1.51358235957E-01 1.59027952712E-01 1.50670642003E-01 1.17968037976E-01 5.21751024436E-02 -5.51017174395E-02 -2.10792584068E-01 -4.18881315445E-01 -6.78549907969E-01 -9.82016163856E-01 -1.31224496083E+00 -1.64089992683E+00 -1.92719350186E+00 -2.11873645228E+00 -2.15614909317E+00 -1.98416479680E+00 -1.57337752630E+00 -9.58645057791E-01 -3.04502939125E-01 2.79237166047E-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 9 Number of nonzero Dij 1 1 2.97146452459E-01 1 2 2.51319816306E+00 2 2 -3.28676315645E+00 3 3 6.67362678420E-01 3 4 5.51930454776E-01 4 4 -1.18870795051E-01 5 5 6.39862847723E+00 5 6 -8.63866278653E+00 6 6 1.15699985418E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.10000000000E+00 2 1.10000000000E+00 3 1.10000000000E+00 4 1.10000000000E+00 5 1.10000000000E+00 1 1 0 i j (l(j)) -5.37005849933E-01 Q_int 0.00000000000E+00 -2.56075973867E-11 -1.04188776419E-10 -2.38460451323E-10 -4.31248434327E-10 -6.85491450575E-10 -1.00424529591E-09 -1.39068714256E-09 -1.84811999784E-09 -2.37997732130E-09 -2.98982780585E-09 -3.68138032850E-09 -4.45848907680E-09 -5.32515885702E-09 -6.28555059039E-09 -7.34398700415E-09 -8.50495852395E-09 -9.77312937488E-09 -1.11533438983E-08 -1.26506330918E-08 -1.42702213809E-08 -1.60175336290E-08 -1.78982023960E-08 -1.99180754518E-08 -2.20832235565E-08 -2.43999485134E-08 -2.68747915071E-08 -2.95145417345E-08 -3.23262453408E-08 -3.53172146695E-08 -3.84950378381E-08 -4.18675886510E-08 -4.54430368608E-08 -4.92298587909E-08 -5.32368483310E-08 -5.74731283190E-08 -6.19481623234E-08 -6.66717668386E-08 -7.16541239089E-08 -7.69057941953E-08 -8.24377305011E-08 -8.82612917713E-08 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