Generated using "atomic" code by A. Dal Corso v.6.2.2 Author: ADC Generation date: 3May2018 Pseudopotential type: PAW Element: Ba Functional: SLA PW PBX PBC Suggested minimum cutoff for wavefunctions: 37. Ry Suggested minimum cutoff for charge density: 176. Ry The Pseudo was generated with a Scalar-Relativistic Calculation Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 2.0000 Pseudopotential contains additional information for GIPAW reconstruction. Valence configuration: nl pn l occ Rcut Rcut US E pseu 5S 1 0 2.00 1.400 1.900 -2.475005 6S 2 0 2.00 1.400 1.900 -0.237380 5P 2 1 6.00 1.600 2.100 -1.377081 Generation configuration: 5S 1 0 2.00 1.400 1.900 -2.475006 6S 2 0 2.00 1.400 1.900 -0.237383 6S 2 0 0.00 1.400 1.900 6.000000 5P 2 1 6.00 1.600 2.100 -1.377085 6P 3 1 0.00 1.600 2.100 6.000000 5D 3 2 0.00 1.500 2.100 0.300000 5D 3 2 0.00 1.500 2.100 4.050000 Pseudization used: troullier-martins &input title='Ba', zed=56., rel=1, config='[Xe] 6s2 6p0 5d-1', iswitch=3, dft='PBE' / &inputp lpaw=.true., use_xsd=.FALSE., pseudotype=3, file_pseudopw='Ba.pbe-spn-kjpaw_psl.1.0.0.UPF', author='ADC', lloc=-1, rcloc=2.0, which_augfun='PSQ', rmatch_augfun_nc=.true., nlcc=.true., new_core_ps=.true., rcore=1.6, tm=.true. / 7 5S 1 0 2.00 0.00 1.40 1.90 0.0 6S 2 0 2.00 0.00 1.40 1.90 0.0 6S 2 0 0.00 6.00 1.40 1.90 0.0 5P 2 1 6.00 0.00 1.60 2.10 0.0 6P 3 1 0.00 6.00 1.60 2.10 0.0 5D 3 2 0.00 0.30 1.50 2.10 0.0 5D 3 2 0.00 4.05 1.50 2.10 0.0 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