Generated using Vanderbilt code, version 7 3 4 Author: unknown Generation date: 4 3 5 Automatically converted from original format 0 The Pseudo was generated with a Non-Relativistic Calculation 1.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 10.00000000000 1.20000000000 -1.74236290114 2P 2 1 4.00 10.00000000000 1.20000000000 -0.67658295941 0 Version Number O Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 6.00000000000 Z valence -31.51532769045 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 1 Max angular momentum component 737 Number of points in mesh 2 4 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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6.20996421245E-03 6.70859630936E-03 7.24316604580E-03 7.81609727574E-03 8.42996689638E-03 9.08751359623E-03 9.79164696236E-03 1.05454571632E-02 1.13522247426E-02 1.22154311591E-02 1.31387695467E-02 1.41261559469E-02 1.51817409617E-02 1.63099218526E-02 1.75153549288E-02 1.88029684616E-02 2.01779758270E-02 2.16458891090E-02 2.32125328504E-02 2.48840582401E-02 2.66669573824E-02 2.85680777701E-02 3.05946368234E-02 3.27542365135E-02 3.50548777209E-02 3.75049746694E-02 4.01133686917E-02 4.28893419411E-02 4.58426301206E-02 4.89834346088E-02 5.23224335722E-02 5.58707917807E-02 5.96401689203E-02 6.36427262532E-02 6.78911309489E-02 7.23985582127E-02 7.71786903159E-02 8.22457125015E-02 8.76143050132E-02 9.32996308422E-02 9.93173185853E-02 1.05683439755E-01 1.12414479844E-01 1.19527302481E-01 1.27039105672E-01 1.34967369373E-01 1.43329793601E-01 1.52144225509E-01 1.61428575046E-01 1.71200717438E-01 1.81478381635E-01 1.92279023117E-01 2.03619679956E-01 2.15516810435E-01 2.27986110932E-01 2.41042312358E-01 2.54698953698E-01 2.68968130967E-01 2.83860219928E-01 2.99383571291E-01 3.15544176287E-01 3.32345301894E-01 3.49787093691E-01 3.67866145741E-01 3.86575036240E-01 4.05901828391E-01 4.25829536422E-01 4.46335556538E-01 4.67391063961E-01 4.88960377237E-01 5.11000291999E-01 5.33459387343E-01 5.56277308997E-01 5.79384034759E-01 6.02699128834E-01 6.26130994008E-01 6.49576131515E-01 6.72918421379E-01 6.96028437829E-01 7.18762817093E-01 7.40963697751E-01 7.62458256765E-01 7.83058367721E-01 8.02560411236E-01 8.20745271190E-01 8.37378554155E-01 8.52211073628E-01 8.64979643636E-01 8.75408230976E-01 8.83209517822E-01 8.88086929428E-01 8.89737183827E-01 8.87853420996E-01 8.82128968646E-01 8.72261799174E-01 8.57959727757E-01 8.38946393565E-01 8.14968055125E-01 7.85801214729E-01 7.51261066673E-01 7.11210736633E-01 6.65571246331E-01 6.14332095674E-01 5.57562304372E-01 4.95421694662E-01 4.28172126322E-01 3.56188314086E-01 2.79967764328E-01 2.00139266302E-01 1.17469260057E-01 3.28652852157E-02 -5.26244078324E-02 -1.37816121902E-01 -2.21401999518E-01 -3.01968567965E-01 -3.78023832718E-01 -4.48034210631E-01 -5.10472519111E-01 -5.63878059069E-01 -6.06929511500E-01 -6.38530870662E-01 -6.57909912022E-01 -6.64727689293E-01 -6.59196211962E-01 -6.42199718013E-01 -6.15412768803E-01 -5.81405717082E-01 -5.43724919346E-01 -5.06931413407E-01 -4.76577768589E-01 -4.59098663197E-01 -4.61586850005E-01 -4.91423183531E-01 -5.55728326835E-01 -6.60606157338E-01 -8.10157019780E-01 -1.00525609642E+00 -1.24212294610E+00 -1.51075123478E+00 -1.79669940598E+00 -2.07426733936E+00 -2.30779149917E+00 -2.45313392794E+00 -2.46128808086E+00 -2.28625540930E+00 -1.89958860122E+00 -1.31535218102E+00 -6.28056108868E-01 -9.49502255883E-02 7.48449619143E-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 6 Number of nonzero Dij 1 1 2.49440091903E+00 1 2 1.15266403924E-01 2 2 -3.13299202399E-01 3 3 5.83800879900E+01 3 4 -4.27341041858E+01 4 4 3.11301786573E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 8.00000000000E-01 2 8.00000000000E-01 3 8.00000000000E-01 1 1 0 i j (l(j)) -2.88649057760E-01 Q_int 0.00000000000E+00 -3.19243217015E-10 -1.29889421659E-09 -2.97282405575E-09 -5.37626139296E-09 -8.54584254079E-09 -1.25196632996E-08 -1.73373326352E-08 -2.30400282638E-08 -2.96705542128E-08 -3.72734004251E-08 -4.58948044782E-08 -5.55828154943E-08 -6.63873603146E-08 -7.83603120196E-08 -9.15555608770E-08 -1.06029087800E-07 -1.21839040407E-07 -1.39045811769E-07 -1.57712121946E-07 -1.77903102398E-07 -1.99686383386E-07 -2.23132184451E-07 -2.48313408093E-07 -2.75305736751E-07 -3.04187733208E-07 -3.35040944529E-07 -3.67950009666E-07 -4.03002770856E-07 -4.40290388933E-07 -4.79907462710E-07 -5.21952152553E-07 -5.66526308307E-07 -6.13735601717E-07 -6.63689663507E-07 -7.16502225271E-07 -7.72291266356E-07 -8.31179165893E-07 -8.93292860176E-07 -9.58764005554E-07 -1.02772914704E-06 -1.10032989286E-06 -1.17671309504E-06 -1.25703103646E-06 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