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PwIn cannot read QE input file

Posted: Sun Dec 15, 2019 1:23 am
by Longjun Xiang
Dear developers:

I have installed successfully the Yambopy. When I run the examples in the tutorial directory. I found an error related to PwIn class.

Image

What are the possible reasons and solutions? The python version 3.xxx has been used.

Re: PwIn cannot read QE input file

Posted: Sun Dec 15, 2019 5:48 pm
by amolina
Dear Xiang,
we are updating yambopy and some of the tutorials are not yet ready. In the meantime, try to check the function ~/qepy/pw.py. In this case, if you initialize from a file, try:

qe = PwIn.from_file('mos2.scf')

Cheers