Generated using "atomic" code by A. Dal Corso v.6.2.2 Author: ADC Generation date: 2May2018 Pseudopotential type: PAW Element: Sc Functional: SLA PW PBX PBC Suggested minimum cutoff for wavefunctions: 50. Ry Suggested minimum cutoff for charge density: 402. Ry The Pseudo was generated with a Fully-Relativistic Calculation Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 1.2000 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 3S 1 0 2.00 0.900 1.300 -4.043970 4S 2 0 2.00 0.900 1.300 -0.307302 3P 2 1 2.00 0.900 1.450 -2.495296 3P 2 1 4.00 0.900 1.450 -2.457840 3D 3 2 1.00 1.000 1.500 -0.238579 3D 3 2 0.00 1.000 1.500 -0.236374 Generation configuration: 3S 1 0 2.00 0.900 1.300 -4.043952 4S 2 0 2.00 0.900 1.300 -0.307304 3P 2 1 2.00 0.900 1.450 -2.495285 3P 2 1 4.00 0.900 1.450 -2.457822 4P 3 1 0.00 0.900 1.450 7.000000 4P 3 1 0.00 0.900 1.450 7.000000 3D 3 2 1.00 1.000 1.500 -0.238582 3D 3 2 0.00 1.000 1.500 -0.236360 3D 3 2 0.00 1.000 1.500 6.000000 3D 3 2 0.00 1.000 1.500 6.000000 Pseudization used: troullier-martins &input title='Sc', zed=21., rel=2, config='[Ar] 4s2 4p0 3d1', iswitch=3, dft='PBE' / &inputp lpaw=.true., use_xsd=.FALSE., pseudotype=3, file_pseudopw='Sc.rel-pbe-spn-kjpaw_psl.1.0.0.UPF', author='ADC', lloc=-1, rcloc=1.2, which_augfun='PSQ', rmatch_augfun_nc=.true., nlcc=.true., new_core_ps=.true., rcore=0.8, tm=.true. / 6 3S 1 0 2.00 0.00 0.90 1.30 0.0 4S 2 0 2.00 0.00 0.90 1.30 0.0 3P 2 1 6.00 0.00 0.90 1.45 0.0 4P 3 1 0.00 7.00 0.90 1.45 0.0 3D 3 2 1.00 0.00 1.00 1.50 0.0 3D 3 2 0.00 6.00 1.00 1.50 0.0 4.342295074069125e-5 4.396914422233439e-5 4.452220797221820e-5 4.508222840767876e-5 4.564929303304856e-5 4.622349045332899e-5 4.680491038803519e-5 4.739364368521482e-5 4.798978233564336e-5 4.859341948719783e-5 4.920464945941129e-5 4.982356775821041e-5 5.045027109083858e-5 5.108485738096652e-5 5.172742578399323e-5 5.237807670253897e-5 5.303691180213351e-5 5.370403402710153e-5 5.437954761664797e-5 5.506355812114561e-5 5.575617241862735e-5 5.645749873148632e-5 5.716764664338575e-5 5.788672711638165e-5 5.861485250826100e-5 5.935213659009760e-5 6.009869456402926e-5 6.085464308125831e-5 6.162010026027848e-5 6.239518570533141e-5 6.318002052509484e-5 6.397472735160603e-5 6.477943035942352e-5 6.559425528502938e-5 6.641932944647612e-5 6.725478176328008e-5 6.810074277656543e-5 6.895734466946170e-5 6.982472128775729e-5 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