I am trying to convert a cif file to a Quantum espresso file to do DFT calculations
Hi,
dear jeniffer,
The following addresses will help you:
https://github.com/pchuy1906/cif2qe
http://www.densityflow.com/cif2qe.php
best,
shahram
Deear jeniffer
you can use the cif2cell software. it can do this step in a simple and a nice manner and it is easy to use.
best
cif2cell is an option. You can follow steps in this video.
https://www.youtube.com/watch?v=nuhkPjA6w1Y
Another option is Atomistix ToolKit (ATK).
Introduce very easy way (FREE)
1. Go to https://www.materialssquare.com/ and sign-up
2. Upload structure
3. Export as a quantum-espresso input file
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