Generated using "atomic" code by A. Dal Corso v.6.2.2 Author: ADC Generation date: 4May2018 Pseudopotential type: PAW Element: Lu Functional: SLA PW PBX PBC Suggested minimum cutoff for wavefunctions: 46. Ry Suggested minimum cutoff for charge density: 346. Ry The Pseudo was generated with a Fully-Relativistic Calculation Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 1.8000 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 1.100 1.400 -4.513172 6S 2 0 1.50 1.100 1.400 -0.365873 5P 2 1 2.00 1.100 1.500 -2.724865 5P 2 1 4.00 1.100 1.500 -2.219667 6P 3 1 0.50 1.100 1.500 -0.135438 6P 3 1 0.00 1.100 1.500 -0.110535 5D 3 2 1.00 1.100 2.000 -0.172431 5D 3 2 0.00 1.100 2.000 -0.148287 Generation configuration: 5S 1 0 2.00 1.100 1.400 -4.513164 6S 2 0 1.50 1.100 1.400 -0.365872 5P 2 1 2.00 1.100 1.500 -2.724856 5P 2 1 4.00 1.100 1.500 -2.219652 6P 3 1 0.50 1.100 1.500 -0.135440 6P 3 1 0.00 1.100 1.500 -0.110532 5D 3 2 1.00 1.100 2.000 -0.172430 5D 3 2 0.00 1.100 2.000 -0.148280 5D 3 2 0.00 1.100 2.000 2.000000 5D 3 2 0.00 1.100 2.000 2.000000 Pseudization used: troullier-martins &input title='Lu', zed=71.0, rel=2, config='[Xe] 4f14.0 5d1.0 6s1.5 6p0.5', iswitch=3, dft='PBE' / &inputp lpaw=.true., use_xsd=.FALSE., pseudotype=3, file_pseudopw='Lu.rel-pbe-spdn-kjpaw_psl.1.0.0.UPF', author='ADC', lloc=-1, rcloc=1.8, which_augfun='PSQ', rmatch_augfun_nc=.true., nlcc=.true., new_core_ps=.true., rcore=1.1, tm=.true. / 6 5S 1 0 2.00 0.00 1.10 1.40 0.0 6S 2 0 1.50 0.00 1.10 1.40 0.0 5P 2 1 6.00 0.00 1.10 1.50 0.0 6P 3 1 0.50 0.00 1.10 1.50 0.0 5D 3 2 1.00 0.00 1.10 2.00 0.0 5D 3 2 0.00 2.00 1.10 2.00 0.0 1.284340796555657e-5 1.300495815026792e-5 1.316854038614905e-5 1.333418023325710e-5 1.350190357315521e-5 1.367173661295646e-5 1.384370588941886e-5 1.401783827309171e-5 1.419416097251423e-5 1.437270153846697e-5 1.455348786827658e-5 1.473654821017491e-5 1.492191116771282e-5 1.510960570422953e-5 1.529966114737828e-5 1.549210719370871e-5 1.568697391330709e-5 1.588429175449482e-5 1.608409154858602e-5 1.628640451470504e-5 1.649126226466443e-5 1.669869680790441e-5 1.690874055649438e-5 1.712142633019739e-5 1.733678736159833e-5 1.755485730129647e-5 1.777567022316359e-5 1.799926062966795e-5 1.822566345726546e-5 1.845491408185859e-5 1.868704832432382e-5 1.892210245610883e-5 1.916011320489991e-5 1.940111776036080e-5 1.964515377994365e-5 1.989225939477298e-5 2.014247321560386e-5 2.039583433885487e-5 2.065238235271694e-5 2.091215734333925e-5 2.117519990109257e-5 2.144155112691171e-5 2.171125263871761e-5 2.198434657792017e-5 2.226087561600306e-5 2.254088296119105e-5 2.282441236520150e-5 2.311150813008064e-5 2.340221511512583e-5 2.369657874389495e-5 2.399464501130386e-5 2.429646049081327e-5 2.460207234170591e-5 2.491152831645522e-5 2.522487676818690e-5 2.554216665823402e-5 2.586344756378742e-5 2.618876968564227e-5 2.651818385604194e-5 2.685174154662080e-5 2.718949487644661e-5 2.753149662016432e-5 2.787780021624220e-5 2.822845977532167e-5 2.858353008867231e-5 2.894306663675295e-5 2.930712559788070e-5 2.967576385700893e-5 3.004903901461561e-5 3.042700939570358e-5 3.080973405891387e-5 3.119727280575375e-5 3.158968618994089e-5 3.198703552686490e-5 3.238938290316812e-5 3.279679118644667e-5 3.320932403507371e-5 3.362704590814610e-5 3.405002207555638e-5 3.447831862819131e-5 3.491200248825857e-5 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