[QE-users] Enquiry about the Choice for the Pseudopotential

[Kenan Song]

Dear Dr. Delugas,

Thank you for the reply.

I have already compressed my files and share it with you through dropbox.
Would you please have a look at it and give me some suggestions? Thank you
very much for your help.

Kind regards,

Kenan Song

On Tue, Apr 16, 2019 at 10:45 AM Pietro Davide Delugas <pdelugas at sissa.it>
wrote:

>   Dear Kenan
>
> when you send attachment via dropbox it would be much  easier for the
> other users to read them if you collected them in an archive and sent a
> link to the archive directly in the main message.
> kind regards - Pietro
>
>
>
> On 04/15/2019 01:26 PM, Kenan Song wrote:
>
> Dear Sir/Madam,
>
> I used Quantum Espresso (QE) to compute the band structure for the same
> system that I examined by VASP but QE gives me very different band
> structure from that given by VASP, including both of the band shape and
> energy.
>
> I think that the remain reason comes from the pseudopotential I choose is
> not proper. VASP provides the pseudopotential for Co element with 9 valence
> electron; while, QE provides one with 27 valence electrons. Would you
> anyone please tell me how to choose or generate a proper pseudopotential?
> Thank you.
>
> Kind regards,
>
> Kenan Song
>
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