Doubt regarding commensurability

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Bruno
Posts: 50
Joined: Tue Dec 08, 2020 11:16 am

Doubt regarding commensurability

Post by Bruno » Fri Jan 22, 2021 3:05 pm

Hello,

I'm facing the following problem: Previously I've done a run where I generated the SAVE/ folder using a 8x8x8 nscf grid, then computed the QP corrections on a reduced 4x4x4 grid. Then I did the wannierization also on a 4x4x4 grid and I could parse the QP with no problems into the gw.unsorted.eig using the ypp and the .nnkp generated by pw2wannier.

Now I tried something different: I generated the SAVE/ folder on 6x6x6 nscf grid, and then computed the QP corrections also on a 6x6x6 grid using this QPkrange:
1|1|30|70|
2|2|30|70|
3|3|30|70|
4|4|30|70|
...
20|20|30|70|
And finally I wannierized also on a 6x6x6 grid. But when I try to extract the gw.unsorted.eig it comes empty, as in the case that the wannierzation grid is does not commensurate with the nscf/yambo run. What am I doing wrong in this case? Does the grid computed on yambo always have to be reduced to do the wannier interpolation? Or am I'm missing something?

Best regards,
Bruno
MSc. Bruno Cucco
PhD Candidate
CNRS Institut des Sciences Chimiques de Rennes, France
Université de Rennes 1
https://iscr.univ-rennes1.fr

AntimoMarrazzo
Posts: 18
Joined: Fri Jan 22, 2016 2:46 pm

Re: Doubt regarding commensurability

Post by AntimoMarrazzo » Fri Jan 22, 2021 3:24 pm

If you use the same grid everywhere it should work right away, could you post the input/output files?
Antimo Marrazzo
University of Trieste
Physics Department
Strada Costiera 11, 34151 Trieste (Italy)

Bruno
Posts: 50
Joined: Tue Dec 08, 2020 11:16 am

Re: Doubt regarding commensurability

Post by Bruno » Fri Jan 22, 2021 3:42 pm

Hello!

Thank you for the fast reply. I'm attaching my nscf, yambo, wannier and ypp inputs alongside with the outputs of yambo and ypp, and also the .nnkp and .eig files. If you need more information just let me know
files.zip
Regards,
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MSc. Bruno Cucco
PhD Candidate
CNRS Institut des Sciences Chimiques de Rennes, France
Université de Rennes 1
https://iscr.univ-rennes1.fr

Bruno
Posts: 50
Joined: Tue Dec 08, 2020 11:16 am

Re: Doubt regarding commensurability

Post by Bruno » Mon Jan 25, 2021 2:14 pm

Hello,

Regarding this problem still no solution. Is there any technical differences between setting the QPkrange as:
1|1|30|70|
2|2|30|70|
3|3|30|70|
4|4|30|70|
...
20|20|30|70|

Or as 1|20|30|70| ?

Regards,
MSc. Bruno Cucco
PhD Candidate
CNRS Institut des Sciences Chimiques de Rennes, France
Université de Rennes 1
https://iscr.univ-rennes1.fr

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Daniele Varsano
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Re: Doubt regarding commensurability

Post by Daniele Varsano » Mon Jan 25, 2021 2:27 pm

Dear Bruno,
there is no difference, besides the first solution has a longer input.

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/

AntimoMarrazzo
Posts: 18
Joined: Fri Jan 22, 2016 2:46 pm

Re: Doubt regarding commensurability

Post by AntimoMarrazzo » Mon Jan 25, 2021 5:46 pm

I cannot find any evident mistake in your input/output files, could you try to reproduce the error with smaller grids? Like 2x2x2 or 3x3x3.
Thanks.
Antimo Marrazzo
University of Trieste
Physics Department
Strada Costiera 11, 34151 Trieste (Italy)

Bruno
Posts: 50
Joined: Tue Dec 08, 2020 11:16 am

Re: Doubt regarding commensurability

Post by Bruno » Wed Jan 27, 2021 9:06 am

UPDATE:

Ok, I did some testing and I discovered the problem. Basically since I ran yambo with the option -J, the ndb.QP file was not being saved inside the SAVE/ folder and ypp seems to run fine even without actually finding this file, as a consequence the gw.unsorted.eig was being written empty. So I just tested it separately manually copying to the SAVE/ folder the ndb.QP from the location specified on -J and now its working fine.

Thank you guys for the help!

Regards,
MSc. Bruno Cucco
PhD Candidate
CNRS Institut des Sciences Chimiques de Rennes, France
Université de Rennes 1
https://iscr.univ-rennes1.fr

AntimoMarrazzo
Posts: 18
Joined: Fri Jan 22, 2016 2:46 pm

Re: Doubt regarding commensurability

Post by AntimoMarrazzo » Wed Jan 27, 2021 9:54 am

OK, I am happy to know that now it works, very good.
Based on your feedback, I will implement some warning messages in ypp to inform the user of what is going on in the wannier step.
Thank you.
Antimo Marrazzo
University of Trieste
Physics Department
Strada Costiera 11, 34151 Trieste (Italy)

Bruno
Posts: 50
Joined: Tue Dec 08, 2020 11:16 am

Re: Doubt regarding commensurability

Post by Bruno » Wed Jan 27, 2021 12:27 pm

That's great!

Thank you very much for your work and help.

Regards,
MSc. Bruno Cucco
PhD Candidate
CNRS Institut des Sciences Chimiques de Rennes, France
Université de Rennes 1
https://iscr.univ-rennes1.fr

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