Dear Naseem Hassan,
The easiest way to convert between different file formats is often to
use python and ase. To convert a CONTCAR file, you could for example use
something like:
python_script.py
-------------------------------------------------------------------
import ase.io
myat=ase.io.read('CONTCAR', format='vasp')
ase.io.write('pwscf.in', myat, format='espresso-in')
--------------------------------------------------------------------
I have never had any issues with that, and it spares you to think
However, with the CONTCAR you sent, I had to replace the stars by some
atom names, but I guess you may have done that to obfuscate your system.
Please don't - (or send an arbitrary minimal working example that will
work without having to fiddle around with it).
Best regards,
Katharina Doblhoff-Dier
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