[QE-developers] Size (atom) limits for Raman calculations
フォンスポール Ｊ
paulfons at keio.jp
Wed Nov 30 09:31:05 CET 2022
Hi,
I had a student ask me about doing Raman calculations on larger systems and I was curious about what are realistic size limits for calculations. I have done Raman calculations using Vasp/Phonopy/Phono3py so I have some ideas from there, but I was curious about other’s options before I get my feet wet using QE.
Best wishes,
Paul
> On Nov 29, 2022, at 22:55, Colonna Nicola (PSI) <nicola.colonna at psi.ch> wrote:
>
> Dear Jacob,
>
> yes, you are correct.
> The code was erroneously trying to write on file nbnd "wannier-like" objects that instead have and actual
> dimension of num_wann < nbnd (exactly because of the disentanglement procedure, as you said).
>
> Best regards,
>
> Nicola
>
> -----------------------------------------------------
> PAUL SCHERRER INSTITUT
> Nicola S. Colonna
> WHGA/150
> CH-5232 Villigen-PSI
> From: developers <developers-bounces at lists.quantum-espresso.org> on behalf of Jacob Williams <jacob.z.williams at duke.edu>
> Sent: Sunday, 27 November 2022 22:30
> To: General discussion list for Quantum ESPRESSO developers <developers at lists.quantum-espresso.org>
> Subject: Re: [QE-developers] Segmentation fault in wann2kcw
>
> Dear Nicola,
>
> This patch worked perfectly! Thanks so much for your prompt response. Out of curiosity, is this bug due to a miscommunication stemming from excluded bands or disentanglement—since nbnd (from PWSCF) and the “effective_nbnd”==num_wann differ?
>
> Sincerely yours,
>
> Jacob Williams
> Ph.D. candidate, Yang group
> Duke University Department of Chemistry
>
> From: developers <developers-bounces at lists.quantum-espresso.org> on behalf of Colonna Nicola (PSI) <nicola.colonna at psi.ch>
> Date: Friday, November 25, 2022 at 8:28 AM
> To: developers at lists.quantum-espresso.org <developers at lists.quantum-espresso.org>
> Subject: Re: [QE-developers] Segmentation fault in wann2kcw
>
> Dear Jacob,
>
> Thanks for reporting this. It's a (known) bug. It will be fixed in the next official release of KCW.
> In the meanwhile, please try the following patch:
>
> diff --git a/KCW/src/kcw_io_new.f90 b/KCW/src/kcw_io_new.f90
> index 379114d30..da248ec23 100644
> --- a/KCW/src/kcw_io_new.f90
> +++ b/KCW/src/kcw_io_new.f90
> @@ -516,7 +516,7 @@ MODULE io_kcw
> !
> IF ( my_bgrp_id == root_bgrp_id ) CALL write_wfc( iunpun, &
> filename, root_bgrp, intra_bgrp_comm, ik_g, tpiba*xk(:,ik), &
> - ispin, nspin, evc0, npw_g, gamma_only, nbnd, &
> + ispin, nspin, evc0, npw_g, gamma_only, num_wann, &
> igk_l2g_kdip(:), ngk(ik), tpiba*bg(:,1), tpiba*bg(:,2), &
> tpiba*bg(:,3), mill_k, 1.D0 )
> !
> @@ -633,6 +633,7 @@ MODULE io_kcw
> USE mp, ONLY : mp_sum, mp_max
> USE io_base, ONLY : read_wfc
> USE lsda_mod, ONLY : nspin, isk, nspin
> + USE control_kcw, ONLY : num_wann
> !
> IMPLICIT NONE
> !
> @@ -722,7 +723,7 @@ MODULE io_kcw
> ! ... here one should check for consistency between what is read
> ! ... and what is expected
> !
> - IF ( nbnd_ < nbnd ) THEN
> + IF ( nbnd_ < num_wann ) THEN
> WRITE (msg,'("The number of bands for this run is",I6,", but only",&
> & I6," bands were read from file")') nbnd, nbnd_
> CALL errore ('pw_restart - read_collected_wfc', msg, 1 )
>
> Please let me know if this fixes the issue.
> Best REgards,
>
> Nicola Colonna
>
> -----------------------------------------------------
> PAUL SCHERRER INSTITUT
> Nicola S. Colonna
>
> WHGA/150
> CH-5232 Villigen-PSI
> From: developers <developers-bounces at lists.quantum-espresso.org> on behalf of Jacob Williams <jacob.z.williams at duke.edu>
> Sent: Wednesday, 23 November 2022 15:20
> To: developers at lists.quantum-espresso.org <developers at lists.quantum-espresso.org>
> Subject: [QE-developers] Segmentation fault in wann2kcw
>
> Dear all,
>
> I’ve run into a problem with segfaults in the part of KCW::wann2kcw that writes the rotated wavefunction for molecules in a supercell. The problem seems to occur when the cell size is big enough.
>
> Here I ran water with 4 occupied and 3 empty bands (disentangled from 14 nscf bands), in PBE with optimized norm-conserving Vanderbilt pseudopotentials (sr correction). The ecutwfc = 100 Ry, and unit cell size is 15 angstroms (ibrav = 1).
>
> Any help in understanding the origin of this segfault would be appreciated! Thank you in advance.
>
> Here is the stack trace (Intel compiler and MKL, MPI but no OpenMP, Linux machine):
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image PC Routine Line Source
> kcw.x 0000000000F5FE9A Unknown Unknown Unknown
> libpthread-2.28.s 00007FCEC88E0730 Unknown Unknown Unknown
> kcw.x 00000000009E46CD mp_wave_mp_mergew 102 mp_wave.f90
> kcw.x 00000000008F4B96 io_base_mp_write_ 176 io_base.f90
> kcw.x 00000000004329CB io_kcw_mp_write_m 517 kcw_io_new.f90
> kcw.x 00000000004072D0 wann2kcw_ 30 wann2kcw.f90
> kcw.x 000000000040721B MAIN__ 49 kcw.f90
> kcw.x 0000000000407162 Unknown Unknown Unknown
> libc-2.28.so 00007FCEC85AD09B __libc_start_main Unknown Unknown
> kcw.x 000000000040706A Unknown Unknown Unknown
>
>
> Sincerely yours,
>
> Jacob Williams
> Ph.D. candidate, Yang group
> Duke University Department of Chemistry
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