[QE-users] CONTCAR to QE-input

[K. Doblhoff-Dier]

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