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: 38. Ry Suggested minimum cutoff for charge density: 192. Ry The Pseudo was generated with a Fully-Relativistic Calculation Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 2.0000 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 5S 1 0 2.00 1.400 1.900 -2.471908 6S 2 0 2.00 1.400 1.900 -0.237330 5P 2 1 2.00 1.600 2.100 -1.482064 5P 2 1 4.00 1.600 2.100 -1.329842 Generation configuration: 5S 1 0 2.00 1.400 1.900 -2.471899 6S 2 0 2.00 1.400 1.900 -0.237330 6S 2 0 0.00 1.400 1.900 6.000000 5P 2 1 2.00 1.600 2.100 -1.482057 5P 2 1 4.00 1.600 2.100 -1.329833 6P 3 1 0.00 1.600 2.100 6.000000 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 0.300000 5D 3 2 0.00 1.500 2.100 4.050000 5D 3 2 0.00 1.500 2.100 4.050000 Pseudization used: troullier-martins &input title='Ba', zed=56., rel=2, config='[Xe] 6s2 6p0 5d-1', iswitch=3, dft='PBE' / &inputp lpaw=.true., use_xsd=.FALSE., pseudotype=3, file_pseudopw='Ba.rel-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 1.628360652775922e-5 1.648842908337540e-5 1.669582798958183e-5 1.690583565287954e-5 1.711848488739321e-5 1.733380891999837e-5 1.755184139551319e-5 1.777261638195555e-5 1.799616837586626e-5 1.822253230769919e-5 1.845174354727923e-5 1.868383790932890e-5 1.891885165906447e-5 1.915682151786244e-5 1.939778466899746e-5 1.964177876345211e-5 1.988884192580006e-5 2.013901276016307e-5 2.039233035624299e-5 2.064883429542960e-5 2.090856465698526e-5 2.117156202430737e-5 2.143786749126966e-5 2.170752266864312e-5 2.198056969059787e-5 2.225705122128660e-5 2.253701046151097e-5 2.282049115547187e-5 2.310753759760443e-5 2.339819463949929e-5 2.369250769691056e-5 2.399052275685226e-5 2.429228638478381e-5 2.459784573188602e-5 2.490724854242855e-5 2.522054316123002e-5 2.553777854121204e-5 2.585900425104814e-5 2.618427048290899e-5 2.651362806030513e-5 2.684712844602808e-5 2.718482375019163e-5 2.752676673837411e-5 2.787301083986308e-5 2.822361015600388e-5 2.857861946865293e-5 2.893809424873762e-5 2.930209066492368e-5 2.967066559239168e-5 3.004387662172395e-5 3.042178206790310e-5 3.080444097942397e-5 3.119191314751999e-5 3.158425911550572e-5 3.198154018823696e-5 3.238381844168956e-5 3.279115673265906e-5 3.320361870858216e-5 3.362126881748174e-5 3.404417231803707e-5 3.447239528978052e-5 3.490600464342263e-5 3.534506813130708e-5 3.578965435799712e-5 3.623983279099525e-5 3.669567377159748e-5 3.715724852588446e-5 3.762462917585061e-5 3.809788875067336e-5 3.857710119812419e-5 3.906234139612295e-5 3.955368516443780e-5 4.005120927653219e-5 4.055499147156083e-5 4.106511046651670e-5 4.158164596853059e-5 4.210467868732559e-5 4.263429034782809e-5 4.317056370293755e-5 4.371358254645684e-5 4.426343172618497e-5 4.482019715717497e-5 4.538396583515818e-5 4.595482585013750e-5 4.653286640015176e-5 4.711817780521289e-5 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