Dear sir/madam
I'm working on iron with PAW pseudopotentials. According to the PAW dataset on the website, it happens to be that the files "Iron GGA-PBE with_s_and_p_semicore" and "Iron LDA-Perdew-Wang-92 with_s_and_p_semicore" are exactly the same where they should not be. Is there something wrong with it or it is just accidental to be the same? Thanks in advance for any helps.
Regards,
Jiramate Changklom
different PAW psp for Fe
Re: different PAW psp for Fe
You're right, they are the same while they shouldn't be.
The input files, however, are correct, so you should get them and regenerate the PAW datasets using atompaw.
The input files, however, are correct, so you should get them and regenerate the PAW datasets using atompaw.
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Boris Dorado
Atomic Energy Commission
France
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Boris Dorado
Atomic Energy Commission
France
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jchangklom
- Posts: 3
- Joined: Mon Jul 30, 2012 12:30 pm
Re: different PAW psp for Fe
Thank you very much.
Jiramate Changklom
Jiramate Changklom