Dear all,
I am currently doing the electronic structure calculations within the system involving the f-block element Gadolinium (Gd). For this task, I have chosen the pseudopotential (PP) Gd.rel-pbe-spdn rrkjus_psl.1.0.0.UPF from the Quantum ESPRESSO PP-library. The head section of the PP and PP file are attached herewith this email. I have a query regarding the treatment of f-electrons within the PP. Despite Gd being an f-block element, it appears that the f-electron channels are not considered in PP generation. I'd like to understand how f-electron behavior is addressed in the PP and if there's a specific reason for this. I would be grateful for any insights on this. Thanks in advance, Sincerely Prakash Khatri Tribhuvan University, Kirtipur, Kathmandu, Nepal [https://res.cdn.office.net/assets/mail/file-icon/png/generic_16x16.png]Gd.rel-pbe-spdn-rrkjus_psl.1.0.0.UPF<https://tunepal-my.sharepoint.com/:u:/g/personal/prakash_khatri_snsc_tu_edu_np/EWtoQoCzaHRHuD14LFGHc8sBdtR__slG58oAdgfgC2VDWg> <UPF version="2.0.1"> <PP_INFO> Generated using "atomic" code by A. Dal Corso v.6.2.2 Author: ADC Generation date: 4May2018 Pseudopotential type: USPP Element: Gd Functional: PBE Suggested minimum cutoff for wavefunctions: 35. Ry Suggested minimum cutoff for charge density: 227. 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. Valence configuration: nl pn l occ Rcut Rcut US E pseu 5S 1 0 2.00 1.300 1.700 -3.681801 6S 2 0 1.50 1.300 1.700 -0.325471 5P 2 1 2.00 1.300 1.800 -2.261845 5P 2 1 4.00 1.300 1.800 -1.942760 6P 3 1 0.50 1.300 1.800 -0.129388 6P 3 1 0.00 1.300 1.800 -0.111170 5D 3 2 1.00 1.300 2.000 -0.227569 5D 3 2 0.00 1.300 2.000 -0.207440 Generation configuration: 5S 1 0 2.00 1.300 1.700 -3.681802 6S 2 0 1.50 1.300 1.700 -0.325474 5P 2 1 2.00 1.300 1.800 -2.261845 5P 2 1 4.00 1.300 1.800 -1.942756 6P 3 1 0.50 1.300 1.800 -0.129391 6P 3 1 0.00 1.300 1.800 -0.111171 5D 3 2 1.00 1.300 2.000 -0.227575 5D 3 2 0.00 1.300 2.000 -0.207437 5D 3 2 0.00 1.300 2.000 2.000000 5D 3 2 0.00 1.300 2.000 2.000000 Pseudization used: troullier-martins <PP_INPUTFILE> &input title='Gd', zed=64.0, rel=2, config='[Xe] 4f7.0 5d1.0 6s1.5 6p0.5', iswitch=3, dft='PBE' / &inputp lpaw=.false., use_xsd=.FALSE., pseudotype=3, file_pseudopw='Gd.rel-pbe-spdn-rrkjus_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=1.1, tm=.true. / 6 5S 1 0 2.00 0.00 1.30 1.70 0.0 6S 2 0 1.50 0.00 1.30 1.70 0.0 5P 2 1 6.00 0.00 1.30 1.80 0.0 6P 3 1 0.50 0.00 1.30 1.80 0.0 5D 3 2 1.00 0.00 1.30 2.00 0.0 5D 3 2 0.00 2.00 1.30 2.00 0.0 </PP_INPUTFILE> </PP_INFO> <!-- END OF HUMAN READABLE SECTION
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