PwIn cannot read QE input file

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Longjun Xiang
Posts: 34
Joined: Tue May 07, 2019 9:53 am

PwIn cannot read QE input file

Post by Longjun Xiang » Sun Dec 15, 2019 1:23 am

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.
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Dr. Longjun Xiang
School of Physical Science and Technology, ShanghaiTech University, China

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amolina
Posts: 135
Joined: Fri Jul 15, 2011 11:23 am
Location: Valencia, Spain
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Re: PwIn cannot read QE input file

Post by amolina » Sun Dec 15, 2019 5:48 pm

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
Alejandro Molina-Sánchez
Institute of Materials Science (ICMUV)
University of Valencia, Spain

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