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<p class="elementToProof" style="margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Dear all,</span></p>
<p class="elementToProof" style="margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><br>
</span></p>
<p class="elementToProof" style="margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">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.</span></p>
<p class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">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.</span></p>
<p class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">I would be grateful for any insights on this.</span></p>
<p class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Thanks in advance,</span></p>
<p class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><br>
</span></p>
<p><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Sincerely</span></p>
<p><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Prakash Khatri</span></p>
<p class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Tribhuvan University, Kirtipur, Kathmandu, Nepal</span></p>
<p class="elementToProof" style="margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><br>
</span></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><span style="display: inline-block;" class="_Entity _EType_OWALink _EId_OWALink _EReadonly_1"><span><a href="https://tunepal-my.sharepoint.com/:u:/g/personal/prakash_khatri_snsc_tu_edu_np/EWtoQoCzaHRHuD14LFGHc8sBdtR__slG58oAdgfgC2VDWg" rel="noopener noreferrer" style="padding: 0px 1px; border-radius: 2px; user-select: all; background-color: rgb(243, 242, 241);" id="OLK_Beautified_7f047a1d-5d0d-711a-6578-1b64bc75d3e0" class="OWAAutoLink eScj0 none" data-ogsc=""><img style="width: 16px; height: 16px; vertical-align: middle; padding: 1px 2px 2px 0px;" class="suRDx" alt="" role="presentation" src="https://res.cdn.office.net/assets/mail/file-icon/png/generic_16x16.png">Gd.rel-pbe-spdn-rrkjus_psl.1.0.0.UPF</a></span></span></span></p>
<p style="line-height: 100%; margin-bottom: 0in;" class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><br>
</span></p>
<p><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><br>
</span></p>
<pre><div><span style="font-size: 12pt; color: rgb(0, 0, 0);"><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 </span></div></pre>
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