Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 22 9 15 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.40000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 0.00000000000 1.50000000000 -1.47976956700 4P 4 1 5.00 0.00000000000 1.50000000000 -0.57735904700 0 Version Number Br Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 7.00000000000 Z valence -40.37712484280 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 879 Number of points in mesh 2 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 5.00 0.00000000000E+00 1.21059454514E-06 2.44188251451E-06 3.69421763331E-06 4.96795967320E-06 6.26347455560E-06 7.58113445688E-06 8.92131791523E-06 1.02844099394E-05 1.16708021194E-05 1.30808927389E-05 1.45150868895E-05 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3.32329245762E-02 3.48806425564E-02 3.66067065831E-02 3.84145332424E-02 4.03076585796E-02 4.22897393167E-02 4.43645535033E-02 4.65360009761E-02 4.88081030571E-02 5.11850019548E-02 5.36709593117E-02 5.62703542074E-02 5.89876802104E-02 6.18275416871E-02 6.47946489295E-02 6.78938123544E-02 7.11299352238E-02 7.45080052682E-02 7.80330844469E-02 8.17102973359E-02 8.55448173684E-02 8.95418512612E-02 9.37066209426E-02 9.80443432425E-02 1.02560206668E-01 1.07259345311E-01 1.12146809572E-01 1.17227533192E-01 1.22506296724E-01 1.27987686516E-01 1.33676049624E-01 1.39575443465E-01 1.45689580610E-01 1.52021767628E-01 1.58574838373E-01 1.65351080211E-01 1.72352154107E-01 1.79579006794E-01 1.87031775674E-01 1.94709685275E-01 2.02610935388E-01 2.10732580001E-01 2.19070397153E-01 2.27618748971E-01 2.36370431837E-01 2.45316516623E-01 2.54446178386E-01 2.63746516361E-01 2.73202363495E-01 2.82796086752E-01 2.92507377966E-01 3.02313036767E-01 3.12186746007E-01 3.22098841904E-01 3.32016079931E-01 3.41901399790E-01 3.51713691380E-01 3.61407566324E-01 3.70933138430E-01 3.80235819090E-01 3.89256132841E-01 3.97929561026E-01 4.06186421277E-01 4.13951792639E-01 4.21145497708E-01 4.27682153733E-01 4.33471307999E-01 4.38417672637E-01 4.42421478065E-01 4.45378964321E-01 4.47183033368E-01 4.47724085978E-01 4.46891070609E-01 4.44572771522E-01 4.40659367368E-01 4.35044290743E-01 4.27626421845E-01 4.18312647610E-01 4.07020819265E-01 3.93683136129E-01 3.78249983393E-01 3.60694242360E-01 3.41016086623E-01 3.19248264771E-01 2.95461856095E-01 2.69772467428E-01 2.42346814552E-01 2.13409602574E-01 1.83250583457E-01 1.52231624901E-01 1.20793572808E-01 8.94626294561E-02 5.88558971103E-02 2.96856581737E-02 2.76187028827E-03 -2.10077449060E-02 -4.06207506319E-02 -5.49870304206E-02 -6.29407800308E-02 -6.32585509385E-02 -5.46845592442E-02 -3.59645876651E-02 -5.88990273195E-03 3.66473154131E-02 9.25854920483E-02 1.62610581469E-01 2.47056888187E-01 3.45790360650E-01 4.58073043991E-01 5.82407510527E-01 7.16360183286E-01 8.56362476472E-01 9.97488469578E-01 1.13320726069E+00 1.25466044711E+00 1.36354526647E+00 1.45748939705E+00 1.53417208942E+00 1.59134409591E+00 1.62690773358E+00 1.63901410354E+00 1.62617334070E+00 1.58738410309E+00 1.52227186387E+00 1.43124462603E+00 1.31564679545E+00 1.17792169862E+00 1.02175208366E+00 8.52189834056E-01 6.75730837757E-01 5.00346181147E-01 3.35411640749E-01 1.91556034932E-01 8.02880984925E-02 1.41618106702E-02 -5.10735070773E-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 9 Number of nonzero Dij 1 1 -5.15870537055E+00 1 2 -4.69599854975E+00 2 2 -1.17442045969E+01 3 3 -1.58942763817E+01 3 4 1.15845238820E+01 4 4 -1.78984313119E+01 5 5 2.94299784237E+02 5 6 -1.21406437313E+00 6 6 -1.46562763401E+00 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.20000000000E+00 2 1.20000000000E+00 3 1.20000000000E+00 4 1.20000000000E+00 5 1.20000000000E+00 1 1 0 i j (l(j)) -7.42074699057E-01 Q_int 0.00000000000E+00 -1.60634840564E-11 -6.53569612012E-11 -1.49584734562E-10 -2.70519418297E-10 -4.30004456121E-10 -6.29956729459E-10 -8.72369258369E-10 -1.15931399847E-09 -1.49294473725E-09 -1.87550009320E-09 -2.30930662145E-09 -2.79678202949E-09 -3.34043850696E-09 -3.94288617347E-09 -4.60683664849E-09 -5.33510674764E-09 -6.13062230983E-09 -6.99642215976E-09 -7.93566221047E-09 -8.95161971097E-09 -1.00476976438E-08 -1.12274292782E-08 -1.24944828832E-08 -1.38526666083E-08 -1.53059335347E-08 -1.68583869062E-08 -1.85142855430E-08 -2.02780494476E-08 -2.21542656066E-08 -2.41476939981E-08 -2.62632738098E-08 -2.85061298759E-08 -3.08815793402E-08 -3.33951385542E-08 -3.60525302162E-08 -3.88596907628E-08 -4.18227780188E-08 -4.49481791161E-08 -4.82425186904E-08 -5.17126673657E-08 -5.53657505361E-08 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