Generated using "atomic" code by A. Dal Corso v.6.2.2 Author: ADC Generation date: 2May2018 Pseudopotential type: PAW Element: Zn Functional: SLA PW PBX PBC Suggested minimum cutoff for wavefunctions: 44. Ry Suggested minimum cutoff for charge density: 276. Ry The Pseudo was generated with a Fully-Relativistic Calculation Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 1.9000 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 4S 1 0 2.00 1.200 2.200 -0.502322 4P 2 1 0.30 1.200 2.200 -0.121286 4P 2 1 0.00 1.200 2.200 -0.116011 3D 3 2 4.00 1.200 1.700 -0.934590 3D 3 2 5.70 1.200 1.700 -0.907741 Generation configuration: 4S 1 0 2.00 1.200 2.200 -0.502320 4S 1 0 0.00 1.200 2.200 6.100000 4P 2 1 0.30 1.200 2.200 -0.121287 4P 2 1 0.00 1.200 2.200 -0.116011 4P 2 1 0.00 1.200 2.200 6.300000 4P 2 1 0.00 1.200 2.200 6.300000 3D 3 2 4.00 1.200 1.700 -0.934586 3D 3 2 5.70 1.200 1.700 -0.907737 3D 3 2 0.00 1.200 1.700 -0.800000 3D 3 2 0.00 1.200 1.700 -0.800000 Pseudization used: troullier-martins &input title='Zn', zed=30., rel=2, config='[Ar] 4s2 4p0.3 3d9.7', iswitch=3, dft='PBE' / &inputp lpaw=.true., use_xsd=.FALSE., pseudotype=3, file_pseudopw='Zn.rel-pbe-dnl-kjpaw_psl.1.0.0.UPF', author='ADC', lloc=-1, rcloc=1.9, which_augfun='PSQ', rmatch_augfun_nc=.true., nlcc=.true., new_core_ps=.true., rcore=1.0, tm=.true. / 6 4S 1 0 2.00 0.00 1.20 2.20 0.0 4S 1 0 0.00 6.10 1.20 2.20 0.0 4P 2 1 0.30 0.00 1.20 2.20 0.0 4P 2 1 0.00 6.30 1.20 2.20 0.0 3D 3 2 9.70 0.00 1.20 1.70 0.0 3D 3 2 0.00 -0.80 1.20 1.70 0.0 3.039606551848387e-5 3.077840095563408e-5 3.116554558055275e-5 3.155755988537512e-5 3.195450512313400e-5 3.235644331733029e-5 3.276343727162462e-5 3.317555057965037e-5 3.359284763495034e-5 3.401539364103848e-5 3.444325462158790e-5 3.487649743074728e-5 3.531518976358700e-5 3.575940016667656e-5 3.620919804879526e-5 3.666465369177728e-5 3.712583826149345e-5 3.759282381897108e-5 3.806568333165358e-5 3.854449068480193e-5 3.902932069303915e-5 3.952024911204043e-5 4.001735265037003e-5 4.052070898146715e-5 4.103039675578270e-5 4.154649561306831e-5 4.206908619482048e-5 4.259825015688081e-5 4.313407018219493e-5 4.367662999373199e-5 4.422601436756637e-5 4.478230914612423e-5 4.534560125159647e-5 4.591597869952057e-5 4.649353061253330e-5 4.707834723429605e-5 4.767051994359582e-5 4.827014126862318e-5 4.887730490143010e-5 4.949210571256957e-5 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