[QE-users] f-electron consideration in pseudopotentials

[Prakash Khatri]

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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