Abinit to yambo
Moderator: Conor Hogan
- Daniele Varsano
- Posts: 4047
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: Abinit to yambo
Dear Farzaneh,
what I was asking is the config.log of the yambo compilation.
Best,
Daniele
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/
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/
-
- Posts: 13
- Joined: Thu Apr 22, 2021 9:28 am
Re: Abinit to yambo
Dear Daniele,
Here is the file you want.
Here is the file you want.
You do not have the required permissions to view the files attached to this post.
Sincerely yours,
Farzaneh
UCL
Farzaneh
UCL
- Davide Sangalli
- Posts: 624
- Joined: Tue May 29, 2012 4:49 pm
- Location: Via Salaria Km 29.3, CP 10, 00016, Monterotondo Stazione, Italy
- Contact:
Re: Abinit to yambo
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
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
You do not have the required permissions to view the files attached to this post.
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/
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/
-
- Posts: 13
- Joined: Thu Apr 22, 2021 9:28 am
Re: Abinit to yambo
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
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
Farzaneh
UCL
- Daniele Varsano
- Posts: 4047
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: Abinit to yambo
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
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/
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/
-
- Posts: 13
- Joined: Thu Apr 22, 2021 9:28 am
-
- Posts: 30
- Joined: Sun Feb 28, 2021 8:46 pm
Re: Abinit to yambo
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
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
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
-
- Posts: 88
- Joined: Sun Apr 11, 2021 3:02 pm
Re: Abinit to yambo
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).
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
Ph.D. Student
Université Catholique de Louvain
https://uclouvain.be/fr/repertoires/laura.caputo
- Davide Sangalli
- Posts: 624
- Joined: Tue May 29, 2012 4:49 pm
- Location: Via Salaria Km 29.3, CP 10, 00016, Monterotondo Stazione, Italy
- Contact:
Re: Abinit to yambo
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.
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.
You do not have the required permissions to view the files attached to this post.
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/
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/
-
- Posts: 13
- Joined: Thu Apr 22, 2021 9:28 am
Re: Abinit to yambo
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.
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.
You do not have the required permissions to view the files attached to this post.
Sincerely yours,
Farzaneh
UCL
Farzaneh
UCL