Generated using "atomic" code by A. Dal Corso v.6.2.2 Author: ADC Generation date: 3May2018 Pseudopotential type: USPP Element: Nb Functional: PBE Suggested minimum cutoff for wavefunctions: 48. Ry Suggested minimum cutoff for charge density: 266. Ry The Pseudo was generated with a Fully-Relativistic Calculation Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 1.5000 Pseudopotential contains additional information for spin-orbit calculations. Valence configuration: nl pn l occ Rcut Rcut US E pseu 4S 1 0 2.00 1.100 1.150 -4.461436 5S 2 0 2.00 1.100 1.150 -0.342912 4P 2 1 2.00 1.100 1.500 -2.804781 4P 2 1 4.00 1.100 1.500 -2.648637 5P 3 1 0.00 1.100 1.500 -0.112333 5P 3 1 0.00 1.100 1.500 -0.104259 4D 3 2 3.00 1.300 1.700 -0.344285 4D 3 2 0.00 1.300 1.700 -0.331474 Generation configuration: 4S 1 0 2.00 1.100 1.150 -4.461435 5S 2 0 2.00 1.100 1.150 -0.342919 4P 2 1 2.00 1.100 1.500 -2.804782 4P 2 1 4.00 1.100 1.500 -2.648627 5P 3 1 0.00 1.100 1.500 -0.112339 5P 3 1 0.00 1.100 1.500 -0.104261 4D 3 2 3.00 1.300 1.700 -0.344294 4D 3 2 0.00 1.300 1.700 -0.331470 4D 3 2 0.00 1.300 1.700 1.000000 4D 3 2 0.00 1.300 1.700 1.000000 Pseudization used: troullier-martins &input title='Nb', zed=41., rel=2, config='[Kr] 5s2 5p0 4d3', iswitch=3, dft='PBE' / &inputp lpaw=.false., use_xsd=.FALSE., pseudotype=3, file_pseudopw='Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF', author='ADC', lloc=-1, rcloc=1.5, which_augfun='PSQ', rmatch_augfun_nc=.true., nlcc=.true., new_core_ps=.true., rcore=1.2, tm=.true. / 6 4S 1 0 2.00 0.00 1.10 1.15 0.0 5S 2 0 2.00 0.00 1.10 1.15 0.0 4P 2 1 6.00 0.00 1.10 1.50 0.0 5P 3 1 0.00 0.00 1.10 1.50 0.0 4D 3 2 3.00 0.00 1.30 1.70 0.0 4D 3 2 0.00 1.00 1.30 1.70 0.0 2.224102355011015e-5 2.252078118704933e-5 2.280405774186786e-5 2.309089747710375e-5 2.338134521204927e-5 2.367544632975388e-5 2.397324678411557e-5 2.427479310706124e-5 2.458013241581733e-5 2.488931242027206e-5 2.520238143043017e-5 2.551938836396142e-5 2.584038275384415e-5 2.616541475610480e-5 2.649453515765507e-5 2.682779538422727e-5 2.716524750840984e-5 2.750694425778371e-5 2.785293902316115e-5 2.820328586692824e-5 2.855803953149206e-5 2.891725544783446e-5 2.928098974417319e-5 2.964929925473206e-5 3.002224152862149e-5 3.039987483883047e-5 3.078225819133206e-5 3.116945133430304e-5 3.156151476745972e-5 3.195850975151122e-5 3.236049831773150e-5 3.276754327765188e-5 3.317970823287546e-5 3.359705758501505e-5 3.401965654575607e-5 3.444757114704589e-5 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