BSE spectra considering momentum
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Re: BSE spectra considering momentum
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Dr. Fadıl İYİKANAT
ICFO-The Institute of Photonic Sciences
Barcelona-SPAIN
ICFO-The Institute of Photonic Sciences
Barcelona-SPAIN
- Daniele Varsano
- Posts: 3824
- Joined: Tue Mar 17, 2009 2:23 pm
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Re: BSE spectra considering momentum
Dear Fadil,
check in your version the lines in K_output_file.F:
it should be:
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
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 !
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/
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/
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- Posts: 56
- Joined: Sun May 24, 2020 1:56 pm
Re: BSE spectra considering momentum
Here, what I found for 5.0.3 and 5.0.4;
We need to change them as bare_qpg(iq,1) and q_norm(iq).
I think problem in bare_qpg(1,1) and q_norm(1).! 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
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
ICFO-The Institute of Photonic Sciences
Barcelona-SPAIN
- Daniele Varsano
- Posts: 3824
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: BSE spectra considering momentum
Dear Fadil,
yes, indeed this is the problem that was fixed.
Please note that yambo 5.1 has been just released.
Best,
Daniele
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/
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/
-
- Posts: 56
- Joined: Sun May 24, 2020 1:56 pm
Re: BSE spectra considering momentum
Yes, I noticed Yambo 5.1.
But I am having some installation problems on our cluster with 5.1.
Thank you!
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
ICFO-The Institute of Photonic Sciences
Barcelona-SPAIN