Initializing Yambo

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.

Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, Daniele Varsano

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marsusi
Posts: 24
Joined: Thu May 03, 2012 1:19 pm

Initializing Yambo

Post by marsusi » Tue Apr 06, 2021 2:00 pm

Dear Daniel,

Thanks again for your help, "yambo -x, or yambo -p p" also produce empty input files. Please see the attached r_setup file.

Many thanks,

Farah,
Department of Physics,
Amirkabir University.
r_setup.txt
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Daniele Varsano
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Re: Initializing Yambo

Post by Daniele Varsano » Tue Apr 06, 2021 2:08 pm

The problem is here:
see r_setup:

Code: Select all

[WARNING]Incompatible serial number for ./SAVE//ndb.kindx

 [WARNING][RL indx] 2 equivalent points in the rlu grid found
 [RL indx] X grid is not uniform. Gamma point only.
It seems you had a previous ndb.kindx in the SAVE directory that is causing problem.
You should delete it and run the setup again.
Use an input file containing "setup" only.

Anyway it seems to me you are not using the SAVE directory of the tutorials, if you produced your SAVE directory be sure you used

Code: Select all

force_symmorphic=.true.
in your quantum espresso input file.

If the problem persists you can add the keyword:

Code: Select all

NoDiagSC
in your setup input file.


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/

marsusi
Posts: 24
Joined: Thu May 03, 2012 1:19 pm

Re: Initializing Yambo

Post by marsusi » Tue Apr 06, 2021 2:56 pm

Dear Daniel,

Sorry for taking your time again,

I have deleted the ndb.kindx file and launched it again by typing yambo. r_setup file gives the same warnings and the yambo -x does not work.

Farah.

Amirkabir University.

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Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: Initializing Yambo

Post by Daniele Varsano » Tue Apr 06, 2021 3:01 pm

Dear Farah,
this means that there are problem in your QE input files.
You can try to remove your ndb.kindx and rerun the setup using this input file:

Code: Select all

setup
NoDiagSC
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/

marsusi
Posts: 24
Joined: Thu May 03, 2012 1:19 pm

Re: Initializing Yambo

Post by marsusi » Tue Apr 06, 2021 3:14 pm

Dear Daniel,

Many thanks. Yes, with your PWscf files the problem was solved.

Thanks again,

Farah.

Amirkabir University.

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