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 <arin...@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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GaAs.nnkp
Description: Binary data
pw2wannier.in
Description: Binary data
pw2wannier.out
Description: Binary data
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