Generated using "atomic" code by A. Dal Corso v.6.3 Author: Lorenzo Paulatto, modified by ADC Generation date: 6Sep2018 Pseudopotential type: PAW Element: O Functional: SLA PW PBX PBC Suggested minimum cutoff for wavefunctions: 47. Ry Suggested minimum cutoff for charge density: 187. Ry The Pseudo was generated with a Fully-Relativistic Calculation L component and cutoff radius for Local Potential: 2 1.3000 Pseudopotential contains additional information for spin-orbit calculations. Pseudopotential contains additional information for GIPAW reconstruction. Valence configuration: nl pn l occ Rcut Rcut US E pseu 2S 1 0 2.00 1.000 1.350 -1.760746 2P 2 1 2.00 1.000 1.350 -0.665153 2P 2 1 2.00 1.000 1.350 -0.662473 Generation configuration: 2S 1 0 2.00 1.000 1.350 -1.760745 2S 1 0 0.00 1.000 1.350 0.050000 2P 2 1 2.00 1.000 1.350 -0.665154 2P 2 1 2.00 1.000 1.350 -0.662469 2P 2 1 0.00 1.000 1.350 0.050000 2P 2 1 0.00 1.000 1.350 0.050000 3D 3 2 -2.00 1.300 1.300 0.150000 3D 3 2 0.00 1.300 1.300 0.150000 Pseudization used: troullier-martins &input title='O', zed=8, rel=2, config='[He] 2s2 2p4 3d-2', iswitch=3, dft='PBE' / &inputp lpaw = .true., use_xsd=.FALSE., pseudotype=3, file_pseudopw='O.rel-pbe-n-kjpaw_psl.0.1.UPF', author='Lorenzo Paulatto, modified by ADC', lloc=2, which_augfun='BESSEL', rmatch_augfun=1.20, nlcc=.true., new_core_ps=.true., rcore=0.7, tm=.true. / 5 2S 1 0 2.00 0.00 1.00 1.35 0.0 2S 1 0 0.00 0.05 1.00 1.35 0.0 2P 2 1 4.00 0.00 1.00 1.35 0.0 2P 2 1 0.00 0.05 1.00 1.35 0.0 3D 3 2 -2.00 0.15 1.30 1.30 0.0 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