p2y error

Come here to discuss issues with using the p2y converter from PWscf to Yambo, how to best run PWscf , link with the IOTK library, and so on.

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p2y error

Postby mirshowkat07 » Wed Sep 19, 2018 11:52 am

Dear all,

I recently started using yambo (yambo4.2.3) interfaced with qe-6.3. However, I am getting the error while running the p2y executable.
The error is shown in the image.
Moreover, when I checked in the *.save folder. I could not find the file "data-file.xml", instead, there was a file named as "data-file-schema.xml"
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Postdoctoral fellow
Department of Chemical Engineering
IIT Kanpur, India-208016.
mirshowkat07
 
Posts: 2
Joined: Wed Sep 19, 2018 11:05 am

Re: p2y error

Postby Daniele Varsano » Wed Sep 19, 2018 12:32 pm

Dear mirshowkat07 ,

please sign your post with your complete name and affiliation, this is a rule of the forum, and you can do once for all filling your signature in the user profile.

This is due to recent change of format in QE.
When using qe6.3 you need to add this line when configuring yambo,

./configure (options)
Code: Select all
--with-p2y-version=qexsd


Anyway if you use a more recent version of yambo the qe format is detected automatically and this is not needed anymore.

Best,

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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Daniele Varsano
 
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Re: p2y error

Postby mirshowkat07 » Wed Sep 19, 2018 12:45 pm

Thank you.
Postdoctoral fellow
Department of Chemical Engineering
IIT Kanpur, India-208016.
mirshowkat07
 
Posts: 2
Joined: Wed Sep 19, 2018 11:05 am


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