[Wannier] Direct Lattice Mismatch

[아리담싼니얼]

Dear Altruists

I am a new user of the quantum espresso and wannier90 code. I am
trying to extract the eigenvalues and wavefunctions of GaAs by the
wannier90 code after the 'scf' and 'nscf' calculations. I have the
'GaAs.nnkp' file  but after I executed the pw2wannier90.x command, I
got an error message, saying that

'Error in routine pw2wannier90 (12): Direct lattice mismatch.'

I cannot figure out what is wrong with my calculation. I uploaded my
input files into the attachment. Would anyone give me some suggestions
on how to sort it out?


Best regards

Arindam Sannyal





On Thu, Jan 12, 2023 at 8:35 PM 아리담싼니얼 <arindam at pusan.ac.kr> wrote:

> Dear Altruists
>
> I am a new user of the quantum espresso and wannier90 code. I am trying to extract the eigenvalues and wavefunctions of GaAs by the wannier90 code after the 'scf' and 'nscf' calculations. I have the 'GaAs.nnkp' file  but after I executed the pw2wannier90.x command, I got an error message, saying that
>
> 'Error in routine pw2wannier90 (12): Direct lattice mismatch.'
>
> I cannot figure out what is wrong with my calculation. I uploaded my input files into the attachment. Would anyone give me some suggestions on how to sort it out?
>
>
> Best regards
>
> Arindam Sannyal
>
>
> --
> Arindam Sannyal
> Energy Fusion Technology Education Research Institute, MMCS Lab
> Pusan National University, South Korea
> Mobile: +82-10-8856-3709
>
>

-- 
Arindam Sannyal
Energy Fusion Technology Education Research Institute, MMCS Lab
Pusan National University, South Korea
Mobile: +82-10-8856-3709
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