BSE spectra considering momentum

You can post here problems arising when using the latest 5.0 reslease of Yambo. Issues as parallelization strategy, performance issues and other technical aspects realted to the new release.

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Fadil
Posts: 33
Joined: Sun May 24, 2020 1:56 pm

Re: BSE spectra considering momentum

Post by Fadil » Wed May 18, 2022 9:49 am

Sorry I forgot to attach files.
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Dr. Fadıl İYİKANAT
ICFO-The Institute of Photonic Sciences
Barcelona-SPAIN

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Daniele Varsano
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Joined: Tue Mar 17, 2009 2:23 pm
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Re: BSE spectra considering momentum

Post by Daniele Varsano » Wed May 18, 2022 12:12 pm

Dear Fadil,

check in your version the lines in K_output_file.F:
it should be:

Code: Select all

384  ! POLARIZABILITY
385  !----------------
386  !
387  if (eval_alpha_loc) then
388    !
389    if(l_col_cut.or.trim(alpha_dim)=="volume") then
390      alpha_factor=eps_2_alpha/4._SP/pi*bare_qpg(iq,1)**2/q_norm(iq)**2
391      alpha(:,1)=Epsilon_ii(:,2)*alpha_factor
392      alpha(:,2)=Epsilon_ii(:,3)*alpha_factor
393      if (l_print_col4) alpha(:,3)=Epsilon_ii(:,4)*alpha_factor
394    else
395      alpha_factor=eps_2_alpha/4._SP/pi
396      alpha=(1._SP+eels)*alpha_factor
397    endif
398    !
Here the problem of the q=0 has been fixed.
I think that the q=0 and q different from zero may have very different strengths, but what you get is quite unusual.

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/

Fadil
Posts: 33
Joined: Sun May 24, 2020 1:56 pm

Re: BSE spectra considering momentum

Post by Fadil » Wed May 18, 2022 1:16 pm

Here, what I found for 5.0.3 and 5.0.4;
! POLARIZABILITY
!----------------
!
if (eval_alpha_loc) then
!
if(l_col_cut.or.trim(alpha_dim)=="volume") then
alpha_factor=eps_2_alpha/4._SP/pi*bare_qpg(1,1)**2/q_norm(1)**2
alpha(:,1)=Epsilon_ii(:,2)*alpha_factor
alpha(:,2)=Epsilon_ii(:,3)*alpha_factor
if (l_print_col4) alpha(:,3)=Epsilon_ii(:,4)*alpha_factor
else
alpha_factor=eps_2_alpha/4._SP/pi
alpha=(1._SP+eels)*alpha_factor
endif
I think problem in bare_qpg(1,1) and q_norm(1).
We need to change them as bare_qpg(iq,1) and q_norm(iq).
Dr. Fadıl İYİKANAT
ICFO-The Institute of Photonic Sciences
Barcelona-SPAIN

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Daniele Varsano
Posts: 3354
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: BSE spectra considering momentum

Post by Daniele Varsano » Wed May 18, 2022 1:42 pm

Dear Fadil,

yes, indeed this is the problem that was fixed.
Please note that yambo 5.1 has been just released.

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/

Fadil
Posts: 33
Joined: Sun May 24, 2020 1:56 pm

Re: BSE spectra considering momentum

Post by Fadil » Wed May 18, 2022 4:27 pm

Yes, I noticed Yambo 5.1.
But I am having some installation problems on our cluster with 5.1.
Thank you!
Dr. Fadıl İYİKANAT
ICFO-The Institute of Photonic Sciences
Barcelona-SPAIN

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