Abinit to yambo

Forum for discussing issues arising with interfacing the Abinit code (KSS) file with Yambo.

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Daniele Varsano
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Re: Abinit to yambo

Post by Daniele Varsano » Wed May 26, 2021 9:53 am

Dear Farzaneh,

what I was asking is the config.log of the yambo compilation.
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/

FGH
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Re: Abinit to yambo

Post by FGH » Wed May 26, 2021 4:03 pm

Dear Daniele,
Here is the file you want.
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Sincerely yours,
Farzaneh
UCL

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Davide Sangalli
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Re: Abinit to yambo

Post by Davide Sangalli » Fri May 28, 2021 5:32 pm

Dear Farzaneh,
I inspected the problem.

There is a bug in a2y which is triggered by the very low cutoff you are using.
Replace the file interfaces/a2y/a2y_db1.F
with the attached one and recompile a2y.

D.

2021/06/03 edit: file interfaces/a2y/a2y_db1.F updated
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Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/

FGH
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Re: Abinit to yambo

Post by FGH » Sun May 30, 2021 12:24 pm

Dear Davide,

Could you please to tell me what should I do step by step? and I should to say that I install the yambo code on the cluster.
Sincerely yours
Sincerely yours,
Farzaneh
UCL

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Daniele Varsano
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Re: Abinit to yambo

Post by Daniele Varsano » Sun May 30, 2021 1:45 pm

Dear Farzaneh,

1. download the file Davide posted (a2y_db1.F.txt)
2. copy it in the yambo directory
2. go to the yambo directory
3. cd ./interfaces/a2y
4. cp ../../a2y_db1.F.txt a2y_db1.F
5. recompile the code


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/

FGH
Posts: 13
Joined: Thu Apr 22, 2021 9:28 am

Re: Abinit to yambo

Post by FGH » Sun May 30, 2021 2:50 pm

Dear Daniele,

Thank you so much.
Sincerely yours,
Farzaneh
UCL

Marzieh
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Re: Abinit to yambo

Post by Marzieh » Tue Jun 01, 2021 11:58 am

Dear developers,

I tried to re-compile yambo with the a2y_db1.F which Davide has attached.
but it seems it does not work.

I wil make an example to understand what I mean:

I used ecut=30 , ecut =40 and ecut=50 in abinit input for BeS
After launch
yambo_rt -i -V RL -F setup.in (setup input file for real time)
I got the same value for MaxGvecs in all of them(17635):

setup # [R] Initialization
MaxGvecs= 17635 RL # [INI] Max number of G-vectors planned to use

I did not see any change in MaxGvecs when I change ecut in abinit input.

Could you please tell me how to fix it?

Best,
Marzieh
Marzieh Ghoohestani, PhD
Institute of Condensed Matter and Nanosciences,
Université Catholique de Louvain,
8 Chemin des étoiles, 1348 Louvain-la-Neuve, Belgium
https://uclouvain.be/en/directories/marzieh.ghoohestani

Laura Caputo
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Re: Abinit to yambo

Post by Laura Caputo » Tue Jun 01, 2021 12:07 pm

Dear developers,

I have to say that I have the same problem as Marzieh. With two different cut off from the Abinit calculation, I obtain the same value of the number of G-vectors. I tried with different cut off values but does not change anything. I add that I had higher values of cut-off energy compared to the one that Farzaneh used (like 800eV).
Laura Caputo
Ph.D. Student
Université Catholique de Louvain
https://uclouvain.be/fr/repertoires/laura.caputo

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Davide Sangalli
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Re: Abinit to yambo

Post by Davide Sangalli » Thu Jun 03, 2021 4:28 pm

Dear all,
the a2y interface was generating many more G-vectors than needed to be sure that all k-centered spheres fit in the gamma-centered sphere.
The calculations with Yambo are independent of such number, since the WFs are defined only on the needed G-vectors and zero outside.

However, as a consequence, Yambo has to load many more g-vectors than needed.
I've further refined the previous fix. Now everything should work fine.
Attached the new file (I've also upgraded the file in my previous reply to this last version).

Best,
D.
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Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/

FGH
Posts: 13
Joined: Thu Apr 22, 2021 9:28 am

Re: Abinit to yambo

Post by FGH » Sat Jun 05, 2021 11:12 am

Dear Davide,

I think there is another problem. Now I get the gap but every two gap gain the same. I have attached the files. In order to compare these file I send the outputs through three posts.
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Sincerely yours,
Farzaneh
UCL

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