[Pw_forum] core-hole states in PPs of GIPAW-UPF files
daijiayu at nudt.edu.cn
Fri Apr 16 10:46:26 CEST 2010
Dear Matteo Calandra
Thank you for your explanation, it is very clear to use this script. I will study the examples more carefully.
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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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:
in the namelist &inputp. Your inputp namelist will be
pseudotype = 3
lloc = 2
file_pseudopw = 'O_pbe.UPF'
file_recon = 'O_pbe.recon'
lgipaw_reconstruction = .true.
tm = .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 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
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