Two issues with lpolar and mp_mesh_k fixed in the recent development branch of EPW

General discussion around the EPW software

Moderator: hlee

Post Reply
hlee
Posts: 308
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Two issues with lpolar and mp_mesh_k fixed in the recent development branch of EPW

Post by hlee »

Dear EPW users:

Two issues with lpolar and mp_mesh_k were identified and fixed in the recent development branch of EPW which can be downloaded at https://gitlab.com/QEF/q-e . The most-recent official version of EPW v5.3 partially has these issues since I identified one of them just a few hours before the release and the other after the release of EPW v5.3.

The issue with lpolar was present starting from the EPW v5.2. There was a issue in the ranges of the summation for the long-range correction to dynamical matrices; for details, please see this page at https://gitlab.com/QEF/q-e/-/merge_requests/1055 .
You can easily check whether or not this issue is present in your results obtained by using EPW v5.2 just by comparing the phonon dispersion from EPW with that from matdyn.x of the QE phonon code.

Regarding the issue with mp_mesh_k I think that it was present even in older versions of EPW. For the materials with the specific space groups, when generating the irreducible grids, previous versions of EPW used the symmetry operations which are not actually the symmetry operations of the crystal; for details, please see the last item of this page at https://gitlab.com/QEF/q-e/-/merge_requests/1038 .

I emphasize again that these two issues were not completely resolved in the most-recent official version of EPW v5.3; they were fixed only in the recent development branch of EPW.
Regarding the new features and the incompatible changes of EPW v5.3, please see the Releases page at https://docs.epw-code.org/doc/Releases.html .

Sincerely,

Hyungjun Lee

AgentZero
Posts: 44
Joined: Tue Jul 05, 2016 8:41 am
Affiliation:

Re: Two issues with lpolar and mp_mesh_k fixed in the recent development branch of EPW

Post by AgentZero »

Dear Dr. Lee,

I download the develop version on 12th September. But I found that there is a minor bug in this developed version when solving the anisotropic Eliashberg equations. The memory required by the program gradually increases with the aggrandizement of the temperature. Finally, epw crashes due to insufficient memory. Some outputs are as follows. As we see, the memory required per pool is 0.48 GB, 1.41 GB, and 6.96 GB for 44 K, 45 K, and 51 K, respectively. Could you please tell me how to fix this bug?

Best wishes,
Miao Gao
-----------------------------------------------------------------------------------------------


temp( 1) = 44.00000 K

Solve anisotropic Eliashberg equations on imaginary-axis

Total number of frequency points nsiw( 1) = 63
Cutoff frequency wscut = 1.5128


Size of allocated memory per pool: ~= 0.4826 Gb

...
temp( 2) = 45.00000 K

Solve anisotropic Eliashberg equations on imaginary-axis

Total number of frequency points nsiw( 2) = 62
Cutoff frequency wscut = 1.5228


Size of allocated memory per pool: ~= 1.4100 Gb
...

temp( 8) = 51.00000 K

Solve anisotropic Eliashberg equations on imaginary-axis

Total number of frequency points nsiw( 8) = 54
Cutoff frequency wscut = 1.5049


Size of allocated memory per pool: ~= 6.6926 Gb

Size of allocated memory per pool: ~= 6.7094 Gb

Size of allocated memory per pool: ~= 6.9647 Gb

hpaudya1
Posts: 95
Joined: Tue Mar 21, 2017 7:11 pm
Affiliation:

Re: Two issues with lpolar and mp_mesh_k fixed in the recent development branch of EPW

Post by hpaudya1 »

Hi Miao,

Yes, you are right. There was a problem in memory release while solving anisotropic Eliashberg equations in the dev. versions from 8th Sep to 30th Sep, and unfortunately you used in 12th Sep. After this, we have fixed the issue. Please consider using the latest version.

Happy EPWing,
Hari Paudyal

hlee
Posts: 308
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Two issues with lpolar and mp_mesh_k fixed in the recent development branch of EPW

Post by hlee »

Dear Miao Gao:

I would like to kindly ask you in the future to post the question separately in the corresponding board instead of posting it as replies to the announcements.

I reposted your question and its answer from Hari here (viewtopic.php?f=6&t=1344).

Sincerely,

H. Lee

Post Reply