Abinit to yambo

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

Moderator: Conor Hogan

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

Re: Abinit to yambo

Post by FGH » Sat Jun 05, 2021 11:13 am

Dear Davide,
You do not have the required permissions to view the files attached to this post.
Sincerely yours,
Farzaneh
UCL

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

Re: Abinit to yambo

Post by FGH » Sat Jun 05, 2021 11:13 am

Dear Davide,
You do not have the required permissions to view the files attached to this post.
Sincerely yours,
Farzaneh
UCL

User avatar
Daniele Varsano
Posts: 3070
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: Abinit to yambo

Post by Daniele Varsano » Sat Jun 05, 2021 2:50 pm

Dear Farzaneh,
I can't see any problem.
If you inspect your outputs carefully you can see that the number of G's used in the screening (X G`s ) are the same in some of the files:

Code: Select all

o-10b_1Ry.qp.txt:# X G`s                                           :   9 [used]
o-10b_2Ry.qp.txt:# X G`s                                           :  27 [used]
o-10b_3Ry.qp.txt:# X G`s                                           :  27 [used]
o-10b_4Ry.qp.txt:# X G`s                                           :   51 [used]
o-10b_5Ry.qp.txt:# X G`s                                           :   65 [used]
o-10b_6Ry.qp.txt:# X G`s                                           :   65 [used]
o-10b_7Ry.qp.txt:# X G`s                                           :   89 [used]
o-10b_8Ry.qp.txt:# X G`s                                           :  137 [used]
o-10b_9Ry.qp.txt:# X G`s                                           :  137 [used]
This is because yambo consider a number of G such that the G-shell are closed.
In order overcame this issue I suggest you to assign in input the size of the matrix in RL instead of Ry e.g.

Code: Select all

NGsBlkXp= 200 RL 
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 » Sat Jun 05, 2021 3:41 pm

Dear Daniele,

Ok, but as I should compare my abinit and yambo calculations with each other I must to choose in Ry. Is ther any other solution to solve this problem?
Sincerely yours,
Farzaneh
UCL

User avatar
Daniele Varsano
Posts: 3070
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: Abinit to yambo

Post by Daniele Varsano » Sat Jun 05, 2021 3:49 pm

So, you can continue to use rydbergs with larger intervals in order to avoid repetitions.

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/

Laura Caputo
Posts: 60
Joined: Sun Apr 11, 2021 3:02 pm

Re: Abinit to yambo

Post by Laura Caputo » Wed Jun 09, 2021 9:24 am

Dear developers,
Thanks for the new converter. As I understand, however, calculations already done with the old one should not be re-done again, since the results are correct but the number of G-vectors are higher than it should be. Right?
Laura Caputo
Ph.D. Student
Université Catholique de Louvain
https://uclouvain.be/fr/repertoires/laura.caputo

Post Reply