Error in p2y

Concerns any physical issues arising during the setup step (-i option). This includes problems with symmetries, k/q-point sets, and so on. For technical problems (running in parallel, etc), refer to the Technical forum.

Moderator: Daniele Varsano

Error in p2y

Postby hammouri » Fri Feb 09, 2018 11:35 pm

Hi all,
I'm new at Yambo and willing to do GW using pwscf outputs. When I use p2y I got this error:
<---> DBs path set to .
<---> Index file set to data-file.xml
[ERROR]Error in Read pwscf version variables pwscf_current_version not present ierr: 1


Any help.

Thank you,
M. Hammouri, Ph.D.
California State University, Los Angeles
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Re: Error in p2y

Postby Daniele Varsano » Sat Feb 10, 2018 5:25 pm

Dear M. Hammouri,
The QE input you posted is a vc-relax calculation.
once you have your relaxed structure the procedure is the following;
1) calculate the ground state (scf)
2) nscf calculatio considering a number of unoccupied states needed for the GW calculation.
In the nscf calculation you should also insert the keyword:
Code: Select all
wf_collect=.true.


You can find here a step by step tutorial for starting to use yambo:
http://www.yambo-code.org/wiki/index.ph ... =Tutorials

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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Re: Error in p2y

Postby hammouri » Tue Feb 13, 2018 10:44 pm

I have done that, the scf and nscf in addition to the wf_collect and nbnd but still same error.
hammouri
 
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Re: Error in p2y

Postby Daniele Varsano » Tue Feb 27, 2018 4:47 pm

Dear Hammuori,
It looks you are using QE v 6.2.
The output format has changed and in this case you need to add the option
--with-p2y-version=qexsd
when configuring Yambo.
In the next release the p2y will recognize by itself the format but for the moment it is needed to set it the configure.

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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Re: Error in p2y

Postby hammouri » Sat Mar 03, 2018 12:47 am

Worked, thank you!
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