I have a CIF file and need to plot the band structure. please help me. I have installed Quantum Espresso and pwgui. I can't able to install cif2cell. I don't know what parameters to add. kindly help me.
Hello Atchaya Sundarajan,
To use cif2cell you should type something like the following in terminal:
cif2cell your_structure.cif -p quantum-espresso -o output_file_name
You can also see all the options that cif2cell supports by typing the following in the terminal:
cif2cell -h
The link to cif2cell project on pypi is https://pypi.org/project/cif2cell/#description
It contains more information that might be helpful.
Hope it helps.
Abhishek
Hi,
Quantum Espresso has a cif2qe.sh script that allows convert the cell to readable format for QE-input. This file is locate in PW/tools subdirectory.
Furthermore, when dealing with a perovskite structure, the Atomsk software can be quite useful. In that case, the tutorial of atomsk is clear for QE input creation.
I hope this information helps you. Best regards!
thank you Abhishek Raghav sir and thank you Alejandro Alés sir. I look in to these
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