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Export bandplot data #172

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SubeenLim opened this issue Nov 29, 2024 · 1 comment
Open

Export bandplot data #172

SubeenLim opened this issue Nov 29, 2024 · 1 comment

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@SubeenLim
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For developer,

For comparing scf band structure and wannier band structure, I exported pyprocar bandplot data.
band.py

pyprocar.bandsplot(code='qe', fermi = 7.7617, fermi_shift = 7.7617, elimit = [3.7617,11.7617], mode='plain', dirname=data_dir, export_data_file=os.path.join(data_dir,'data.csv'))

data.csv is well produced after pyprocar code.
But kpath_value is not k-points in crystal coordinates.
KakaoTalk_20241129_180656787

From #159 Getting data issue, I updated package.

conda create -n pyporcar python==3.9
conda activate pyprocar
git clone [email protected]:romerogroup/pyprocar.git
cd pyprocar
pip install -e .

Is there any way to export k-points in crystal coordinates?

Best regards,
subeen

@uthpalaherath
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Dear @SubeenLim,

Although not a direct answer to your question, I use a script to plot wannier bands for VASP calculations: https://github.com/uthpalaherath/MatSciScripts/blob/master/plotWannierBands.py that takes care of this problem.

It takes the Fermi energy from a VASP OUTCAR file, but you could modify it to parse it from the QE output.

Hope that helps.

Best,
Uthpala

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