Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Author: ADC Generation date: 10Apr2014 Pseudopotential type: PAW Element: Ba Functional: SLA PW PBX PBC Suggested minimum cutoff for wavefunctions: 28. Ry Suggested minimum cutoff for charge density: 166. Ry The Pseudo was generated with a Scalar-Relativistic Calculation Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 2.6000 Pseudopotential contains additional information for GIPAW reconstruction. Valence configuration: nl pn l occ Rcut Rcut US E pseu 5S 1 0 2.00 1.500 1.800 -2.474970 6S 2 0 2.00 1.500 1.800 -0.237377 5P 2 1 6.00 1.500 1.700 -1.377058 6P 3 1 0.00 1.500 1.700 -0.091364 Generation configuration: 5S 1 0 2.00 1.500 1.800 -2.475005 6S 2 0 2.00 1.500 1.800 -0.237383 5P 2 1 6.00 1.500 1.700 -1.377084 6P 3 1 0.00 1.500 1.700 -0.091367 5D 3 2 -2.00 2.000 2.300 0.100000 5D 3 2 -2.00 2.000 2.300 0.300000 Pseudization used: troullier-martins &input title='Ba d', zed=56.0, rel=1, config='[Xe] 5d0.0 6s2 6p0', iswitch=3, dft='PBE' / &inputp lpaw=.true., pseudotype=3, file_pseudopw='Ba.pbe-spn-kjpaw_psl.0.2.3.UPF', author='ADC', lloc=-1, rcloc=2.6, which_augfun='PSQ', rmatch_augfun=1.5, nlcc=.true., rcore=1.5, tm=.true. lgipaw_reconstruction=.true. use_paw_as_gipaw=.true. / 6 5S 1 0 2.00 0.00 1.50 1.80 0.0 6S 2 0 2.00 0.00 1.50 1.80 0.0 5P 2 1 6.00 0.00 1.50 1.70 0.0 6P 3 1 0.00 0.00 1.50 1.70 0.0 5D 3 2 -2.00 0.10 2.00 2.30 0.0 5D 3 2 -2.00 0.30 2.00 2.30 0.0 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