QP databases from merging

Anything regarding the post-processing utility (e.g. excitonic wavefunction analysis) is dealt with in this forum.

Moderators: Davide Sangalli, andrea marini, Daniele Varsano

Post Reply
jjmm1974
Posts: 24
Joined: Tue Jun 17, 2014 11:41 am

QP databases from merging

Post by jjmm1974 » Wed Feb 03, 2021 7:11 pm

Dear all

I am using the wannier90.x interface in Yambo to interpolate the GW bands. The DFT interpolation requires many bands (say 300), so I split the GW calculations into several parts (nine, in particular), and then merged the different ndb.QP databases via ypp -q m. I found that ypp does not merge the nine starting databases into a single one, but into several, named ndb.QP_merged_1_gw_ppa, ndb.QP_merged_2_gw_ppa, ... This must be related to the sizes of the original databases, I guess.

After that I launched ypp -i + ypp for the GW eig file, but I was unable to make the code find the merged databases. As much, I could add a few corrections by renaming one of the ndb.QP_merged... to ndb.QP, but the others were completely skipped. So my questions are: is there any way to make ypp merge QP databases into a single one, regardless of their sizes? If not, how can I tell ypp what the merged databases are?

Thanks a lot in advance. Take care

Juanjo
Juan J. Meléndez
Department of Physics
University of Extremadura
Avda. de Elvas, s/n 06006 Badajoz (Spain)
Email: melendez@unex.es

User avatar
claudio
Posts: 361
Joined: Tue Mar 31, 2009 11:33 pm
Contact:

Re: QP databases from merging

Post by claudio » Wed Feb 03, 2021 9:21 pm

Dear Juanjo

it can be a bug in the merging part of the code, I'm checking it, and make you know

in the while, may post the GW input file you used for the calculations

best
Claudio
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com

jjmm1974
Posts: 24
Joined: Tue Jun 17, 2014 11:41 am

Re: QP databases from merging

Post by jjmm1974 » Thu Feb 04, 2021 7:49 am

Dear Claudio
Thank you very much for answering.
It is something strange, because ypp merges databases into a single one when I split the GW calculations into several bands ranges. But it merges individual databases into three ones if I split into kpoints ranges. I had to do the latter to make compatible the Yambo and Wannier k-points grids.
I do not know what files do you need exactly. I am attaching the GW input and a couple of report files, and the ypp input and report files for merging. Please, let me know if you need anything else.
Thanks again. Best
Juanjo
You do not have the required permissions to view the files attached to this post.
Juan J. Meléndez
Department of Physics
University of Extremadura
Avda. de Elvas, s/n 06006 Badajoz (Spain)
Email: melendez@unex.es

User avatar
claudio
Posts: 361
Joined: Tue Mar 31, 2009 11:33 pm
Contact:

Re: QP databases from merging

Post by claudio » Tue Feb 09, 2021 12:23 pm

Dear Juanjo

I fixed this bug in the last version of Yambo on github

Version 5.0.0, Revision 19641, Hash b4c0e57ea

let me know if it works

best
Claudio
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com

jjmm1974
Posts: 24
Joined: Tue Jun 17, 2014 11:41 am

Re: QP databases from merging

Post by jjmm1974 » Fri Feb 12, 2021 10:27 am

Hi, Claudio
Sorry for the delay, but I had some troubles updating yambo to the 5.0.0 version. I checked the merging switch, and everything seems fine now. Thanks a lot!!
Best
Juanjo
Juan J. Meléndez
Department of Physics
University of Extremadura
Avda. de Elvas, s/n 06006 Badajoz (Spain)
Email: melendez@unex.es

Post Reply