[Pw_forum] core-hole states in PPs of GIPAW-UPF files

[Jiayu Dai]

Dear Matteo Calandra

Thank you for your explanation, it is very clear to use this script. I will study the examples more carefully.

Thanks again.

Jiayu


From: Matteo Calandra

Subject: [Pw_forum] core-hole states in PPs of GIPAW-UPF files.
To: pw_forum at pwscf.org
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Dear Jiayu-Day,

    The script upf2plotcore.sh extract the core wavefunction from 
pseudopotentials upf version one. Soon we will include a script
to use with version 2. In the meantime you can generate your 
pseudopotential as you did before and simply add:
  upf_v1_format=.true.,
in the namelist &inputp. Your inputp namelist will be
something like
  &inputp
    pseudotype    = 3
    lloc          = 2
    file_pseudopw = 'O_pbe.UPF'
    file_recon    = 'O_pbe.recon'
    lgipaw_reconstruction = .true.
    tm            = .true.
    upf_v1_format=.true.,
  /
ant then use upf2plotcore.sh script.
Concerning the pseudo Be.star1s-pz-n-vbc.UPF , this is not a GIPAW
pseudo so it does not include informations about core states.
You should use the pseudos with the suffix _gipaw.UPF.

Finally remember that the 1s wavefunction you need is not the one with 
the core-hole but without the core-hole. Indeed this is used in the 
initial state and not in the final state. Thus you should extract the 1s
wavefunction from a _gipaw pseudo without core-hole.

I hope it helps,

Matteo
-- 
* * * *
Matteo Calandra, Charge de Recherche (CR1)
Institut de Min?ralogie et de Physique des Milieux Condens?s de Paris
Universit? Pierre et Marie Curie, tour 16, case 115
4 Place Jussieu, 75252 Paris Cedex 05 France
Tel: +33-1-44 27 52 16       Fax: +33-1-44 27 37 85
http://www.impmc.jussieu.fr/~calandra