Generated using "atomic" code by A. Dal Corso v.6.2.2 Author: ADC Generation date: 4May2018 Pseudopotential type: PAW Element: Ru Functional: SLA PZ NOGX NOGC Suggested minimum cutoff for wavefunctions: 52. Ry Suggested minimum cutoff for charge density: 359. Ry The Pseudo was generated with a Fully-Relativistic Calculation Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 1.3000 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 1.000 1.300 -5.847480 5S 2 0 2.00 1.000 1.300 -0.398158 4P 2 1 2.00 0.900 1.400 -3.815841 4P 2 1 4.00 0.900 1.400 -3.560493 4D 3 2 4.00 1.100 1.700 -0.586085 4D 3 2 2.00 1.100 1.700 -0.560152 Generation configuration: 4S 1 0 2.00 1.000 1.300 -5.847464 5S 2 0 2.00 1.000 1.300 -0.398163 4P 2 1 2.00 0.900 1.400 -3.815827 4P 2 1 4.00 0.900 1.400 -3.560469 5P 2 1 0.00 0.900 1.400 -2.500000 5P 2 1 0.00 0.900 1.400 -2.500000 4D 3 2 4.00 1.100 1.700 -0.586077 4D 3 2 2.00 1.100 1.700 -0.560136 4D 3 2 0.00 1.100 1.700 0.500000 4D 3 2 0.00 1.100 1.700 0.500000 Pseudization used: troullier-martins &input title='Ru', zed=44., rel=2, config='[Kr] 5s2 5p0 4d6', iswitch=3, dft='LDA' / &inputp lpaw=.true., use_xsd=.FALSE., pseudotype=3, file_pseudopw='Ru.rel-pz-spn-kjpaw_psl.1.0.0.UPF', author='ADC', lloc=-1, rcloc=1.3, 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 1.00 1.30 0.0 5S 2 0 2.00 0.00 1.00 1.30 0.0 4P 2 1 6.00 0.00 0.90 1.40 0.0 5P 2 1 0.00 -2.50 0.90 1.40 0.0 4D 3 2 6.00 0.00 1.10 1.70 0.0 4D 3 2 0.00 0.50 1.10 1.70 0.0 2.072459012623900e-5 2.098527337884142e-5 2.124923562310414e-5 2.151651810366487e-5 2.178716258395500e-5 2.206121135272520e-5 2.233870723065315e-5 2.261969357703434e-5 2.290421429655706e-5 2.319231384616260e-5 2.348403724199175e-5 2.377943006641861e-5 2.407853847517296e-5 2.438140920455220e-5 2.468808957872404e-5 2.499862751712087e-5 2.531307154192735e-5 2.563147078566210e-5 2.595387499885471e-5 2.628033455781949e-5 2.661090047252669e-5 2.694562439457302e-5 2.728455862525230e-5 2.762775612372760e-5 2.797527051530638e-5 2.832715609981931e-5 2.868346786010487e-5 2.904426147060055e-5 2.940959330604200e-5 2.977952045027182e-5 3.015410070515890e-5 3.053339259963015e-5 3.091745539881576e-5 3.130634911330948e-5 3.170013450854543e-5 3.209887311429276e-5 3.250262723426988e-5 3.291145995587945e-5 3.332543516006598e-5 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