romerogroup
Export bandplot data
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.
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
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
