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

[Pietro Davide Delugas]

   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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