Generated using Andrea Dal Corso code (rrkj3) Author: Andrea Dal Corso Generation date: unknown Info: C PBE 2s2 2p2 RRKJ3 US 0 The Pseudo was generated with a Non-Relativistic Calculation 1.70000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 1 0 2.00 1.20000000000 1.60000000000 0.00000000000 2S 1 0 0.00 1.20000000000 1.60000000000 0.00000000000 2P 2 1 2.00 1.30000000000 1.70000000000 0.00000000000 2P 2 1 0.00 1.30000000000 1.70000000000 0.00000000000 3D 3 2 -2.00 1.70000000000 1.70000000000 0.00000000000 0 Version Number C Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 4.00000000000 Z valence -10.71556050100 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 627 Number of points in mesh 2 4 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 2.00 8.29784472798E-03 8.42325059152E-03 8.55055172199E-03 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-1.12525392921E+01 -1.15512479829E+01 -1.18564670711E+01 -1.21682455549E+01 -1.24866286381E+01 -1.28116518429E+01 -1.31433449511E+01 -1.34817282184E+01 -1.38268126071E+01 -1.41786007086E+01 -1.45370820258E+01 -1.49022367602E+01 -1.52740318249E+01 -1.56524207212E+01 -1.60373428412E+01 -1.64287227006E+01 -1.68264679012E+01 -1.72304693993E+01 -1.76405982620E+01 -1.80567078021E+01 -1.84786285569E+01 -1.89061694966E+01 -1.93391159190E+01 -1.97772280605E+01 -2.02202394560E+01 -2.06678555906E+01 -2.11197530209E+01 -2.15755759005E+01 -2.20349368220E+01 -2.24974129145E+01 -2.29625457844E+01 -2.34298382517E+01 -2.38987539394E+01 -2.43687146678E+01 -2.48390983510E+01 -2.53092380387E+01 -2.57784191773E+01 -2.62458780750E+01 -2.67108000545E+01 -2.71723176029E+01 -2.76295081663E+01 -2.80813930995E+01 -2.85269350239E+01 -2.89650369530E+01 -2.93945402884E+01 -2.98142234417E+01 -3.02228006031E+01 -3.06189204992E+01 -3.10011653822E+01 -3.13680503551E+01 -3.17180227283E+01 -3.20494619072E+01 -3.23606792772E+01 -3.26499187281E+01 -3.29153575635E+01 -3.31551074600E+01 -3.33672165614E+01 -3.35496715256E+01 -3.37004004733E+01 -3.38172766402E+01 -3.38981225289E+01 -3.39407150808E+01 -3.39427915200E+01 -3.39020563417E+01 -3.38161891284E+01 -3.36828535336E+01 -3.34997075516E+01 -3.32644148561E+01 -3.29746576564E+01 -3.26281509507E+01 -3.22226582881E+01 -3.17560092048E+01 -3.12261183264E+01 -3.06310062866E+01 -2.99688225588E+01 -2.92378701305E+01 -2.84366322777E+01 -2.75638013473E+01 -2.66183095905E+01 -2.55993621420E+01 -2.45064719937E+01 -2.33394970363E+01 -2.20986789964E+01 -2.07846841817E+01 -1.93986458262E+01 -1.79422077904E+01 -1.64175692901E+01 -1.48275302891E+01 -1.31755369824E+01 -1.14657268273E+01 -9.70297239111E+00 -7.89292303472E+00 -6.04204365115E+00 -4.15764899037E+00 -2.24793242137E+00 -3.21987464319E-01 1.61017963123E+00 3.53764826225E+00 5.44859495552E+00 7.33032039630E+00 9.16929457496E+00 1.09512228049E+01 1.26611355045E+01 1.42835047807E+01 1.58023906220E+01 1.72016197566E+01 1.84649996053E+01 1.95765696563E+01 2.05208918530E+01 2.12833807500E+01 2.18506731300E+01 2.22110353846E+01 2.23548051574E+01 2.22748617256E+01 2.19671171490E+01 2.14310174195E+01 2.06700397221E+01 1.96921687167E+01 1.85103311174E+01 1.71427645543E+01 1.56132932787E+01 1.39514805488E+01 1.21926251196E+01 1.03775681669E+01 8.55227673658E+00 6.76717123149E+00 5.07616869003E+00 3.53540933129E+00 2.20171956050E+00 1.13025199214E+00 3.75389620500E-01 -3.18961803696E-02 2.62701254491E-03 -2.05796085494E-04 1.48228007642E-05 -8.99524545517E-07 3.05752517738E-08 2.33241532643E-09 -1.63651228101E-09 4.10479029951E-10 7.56578933034E-10 3.34120433653E-10 6 Number of nonzero Dij 1 1 3.04819256173E-01 1 2 -1.86159251284E-01 2 2 1.13662727111E-01 3 3 9.04309052733E-02 3 4 2.32721033135E-03 4 4 -1.66727004489E-02 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1 0 i j (l(j)) -1.45079016865E-01 Q_int -1.13820910205E-04 -1.17286818500E-04 -1.20858251310E-04 -1.24538420599E-04 -1.28330636038E-04 -1.32238307982E-04 -1.36264950523E-04 -1.40414184647E-04 -1.44689741475E-04 -1.49095465616E-04 -1.53635318608E-04 -1.58313382475E-04 -1.63133863380E-04 -1.68101095401E-04 -1.73219544412E-04 -1.78493812083E-04 -1.83928640007E-04 -1.89528913945E-04 -1.95299668202E-04 -2.01246090135E-04 -2.07373524802E-04 -2.13687479740E-04 -2.20193629901E-04 -2.26897822730E-04 -2.33806083392E-04 -2.40924620170E-04 -2.48259830014E-04 -2.55818304262E-04 -2.63606834535E-04 -2.71632418805E-04 -2.79902267657E-04 -2.88423810722E-04 -2.97204703324E-04 -3.06252833310E-04 -3.15576328100E-04 -3.25183561937E-04 -3.35083163366E-04 -3.45284022929E-04 -3.55795301099E-04 -3.66626436448E-04 -3.77787154062E-04 -3.89287474209E-04 -4.01137721268E-04 -4.13348532925E-04 -4.25930869643E-04 -4.38896024424E-04 -4.52255632853E-04 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