Error in p2y

[hammouri]

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

[Daniele Varsano]

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

[hammouri]

I have done that, the scf and nscf in addition to the wf_collect and nbnd but still same error.

[Daniele Varsano]

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

[hammouri]

Worked, thank you!