[QE-users] ghost like bands ?

[Giuseppe Mattioli]

You may also look into the pseudopotential file and see if it contains  
an l=3 channel among valence electrons. If I'm reading everything  
correctly, Pr.pbe-spdn-kjpaw_psl.1.0.0.UPF does not contain f electrons

<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: PAW
Element: Pr
Functional:  SLA  PW   PBX  PBC
     Suggested minimum cutoff for wavefunctions:  41. Ry
     Suggested minimum cutoff for charge density: 309. Ry
     The Pseudo was generated with a Scalar-Relativistic Calculation
     Local Potential by smoothing AE potential with Bessel fncs,  
cutoff radius:   2.0000
     Pseudopotential contains additional information for GIPAW reconstruction.
     Valence configuration:
     nl pn  l   occ       Rcut    Rcut US       E pseu
     5S  1  0  2.00      1.300      1.600    -3.142979
     6S  2  0  1.50      1.300      1.600    -0.304450
     5P  2  1  6.00      1.400      1.800    -1.805127
     6P  3  1  0.50      1.400      1.800    -0.119192
     5D  3  2  1.00      1.100      1.700    -0.255308
     Generation configuration:
     5S  1  0  2.00      1.300      1.600    -3.143013
     6S  2  0  1.50      1.300      1.600    -0.304456
     5P  2  1  6.00      1.400      1.800    -1.805149
     6P  3  1  0.50      1.400      1.800    -0.119194
     5D  3  2  1.00      1.100      1.700    -0.255322
     5D  3  2  0.00      1.100      1.700     2.000000
     Pseudization used: troullier-martins

unlike Pr.GGA-PBE-paw-v1.0.UPF that seems to have the f shell in valence

   <PP_HEADER generated="Generated using ATOMPAW code"
              author="   "
              date=" 08/04/2014, 14:51:17.430"
              element="Pr"
              pseudo_type="PAW"
              relativistic="scalar"
              is_ultrasoft="T"
              is_paw="T"
              is_coulomb="F"
              has_so="F"
              has_wfc="T"
              has_gipaw="T"
              paw_as_gipaw="T"
              core_correction="T"
              functional="SLA PW PBX PBC"
              z_valence="13.000"
              l_max="3" <------ I cannot read the atompaw input, but  
this should be enough...
              l_max_rho="6"
              mesh_size="   1103"
              number_of_wfc="     8"
              number_of_proj=" 8"
                                     />

HTH
Giuseppe


Quoting Kazume NISHIDATE <nisidate at iwate-u.ac.jp>:

> Dear Giuseppe,
>
> Thank you for your reply.
>
> I'll check the PDOS to see its components and post the result
> (and the input file for the scf) in the next email.
>
> 敬具
> Best regards
>
> ---
> 西館数芽
> Kazume NISHIDATE Ph.D
>
> Department of Systems Innovation Engineering,
> Graduate School of Science and Engineering, Iwate University
> 4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
> Phone:+81-19-621-6391
> kazume.nishidate at gmail.com, nisidate at iwate-u.ac.jp
> https://sites.google.com/site/nisidatelab/
>
> 2022年2月22日 17:51 +0900、Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it> のメール:
>>
>> Dear Kazume
>>
>> > I think these 'ghost like bands' at 2 eV are irrelevant states
>> > and should not appear in the band structure.
>> > Or am I wrong?
>>
>> Maybe a stupid question. Are they f-like states of Pr, not present as
>> valence states in the Pr.pbe-spdn-kjpaw_psl.1.0.0.UPF pseudopotential?
>> HTH
>> Giuseppe
>>



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>