yambo does not read correctly DFT + SOC

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yambo does not read correctly DFT + SOC

Postby malwi » Mon Feb 29, 2016 2:16 pm

Hi,

Yambo does not reproduce correct DFT+SOC energies from QE when running HF.

For the perovskite with SOC (50 occupied bands) the QE DFT band energies for chosen k-point
for states 49-52 are:
2.2851 2.2851 3.7406 3.7406

Yambo writes

# Hartree-Fock Components and Corrections
#
# K-point Band Eo Ehf DFT HF
#
10.00000 50.00000 5.77299 10.31570 -8.14541 -3.60270
10.00000 51.00000 5.89579 10.50171 -8.32835 -3.72243
#

The same excercise with DFT without SOC is OK (gap between 25 and 26).

Best regards,

Malgorzata Wierzbowska (IPPAS, Warsaw, Poland)
Małgorzata Wierzbowska
Institute of Physics, Polish Academy of Sciences
Warsaw, Poland
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Re: yambo does not read correctly DFT + SOC

Postby Davide Sangalli » Mon Feb 29, 2016 2:43 pm

Dear Malgorzata,
thanks for reporting on yambo.

From these few informations it is hard to understand what is happening.

I guess this is the output of "yambo -x"
Could you please attach the pwcf output together with the yambo report and output files ?

Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
http://www.ism.cnr.it/en/davide-sangalli-cv/
http://www.max-centre.eu/
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Re: yambo does not read correctly DFT + SOC

Postby malwi » Mon Feb 29, 2016 2:57 pm

Thank you Davide,

One more stupid question: how to make attachements in forum?
(I do not see where to click)

Malgorzata
Małgorzata Wierzbowska
Institute of Physics, Polish Academy of Sciences
Warsaw, Poland
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Re: yambo does not read correctly DFT + SOC

Postby Davide Sangalli » Mon Feb 29, 2016 3:07 pm

When you hit "post a reply" there should appear an "upload attachments" section, just below the "submit" button.

Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
http://www.ism.cnr.it/en/davide-sangalli-cv/
http://www.max-centre.eu/
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Re: yambo does not read correctly DFT + SOC

Postby malwi » Mon Feb 29, 2016 3:10 pm

I attached a moment ago and I even do see my answer, not saying about files....
I do again.
M.
Małgorzata Wierzbowska
Institute of Physics, Polish Academy of Sciences
Warsaw, Poland
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Re: yambo does not read correctly DFT + SOC

Postby malwi » Mon Feb 29, 2016 3:20 pm

Seems it doesn't work too.
I try again, because I do not see the attachement to my post
when go out from submission.

No way, I go to upload attachement, browse, add file and comment
and after add file the system is back to draft and no attachement is seen.
Then I try again to upload and the story from the begin without memory
of previous attachement...

Maybe because of tar? or files are too big?
I try simple scf.in to check

For scf.in there was error "the extension is not allowed"
I check yambo o.hf file - and this is also not allowed.
Małgorzata Wierzbowska
Institute of Physics, Polish Academy of Sciences
Warsaw, Poland
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Re: yambo does not read correctly DFT + SOC

Postby Daniele Varsano » Mon Feb 29, 2016 3:23 pm

Dear Malwi,

Please pay attention to the allowed file suffix. If you rename your file as .txt, or you upload a .tar.gz it should work.
Next, you can finn your signature with your affiliation so you do not need to add it manually at each post.

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/
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Re: yambo does not read correctly DFT + SOC

Postby jjmm1974 » Mon Feb 29, 2016 6:04 pm

Hi all

This is the file that Gosia cannot upload. I hope it works for me...

Best

Juanjo

Juan J. Meléndez
Department of Physics
University of Extremadura
Avda. de Elvas, s/n 06006 Badajoz (Spain)
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
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Re: yambo does not read correctly DFT + SOC

Postby malwi » Mon Feb 29, 2016 7:01 pm

Thank you Juanjo and Daniele.

Gosia
Małgorzata Wierzbowska
Institute of Physics, Polish Academy of Sciences
Warsaw, Poland
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Re: yambo does not read correctly DFT + SOC

Postby Davide Sangalli » Tue Mar 01, 2016 6:22 pm

Dear all,
I had a quick look to the files.

In the pwscf output I see
Code: Select all
     7.3781   7.3781   7.5009   7.5009   8.2101   8.2101   8.4618   8.4618


In the yambo report
Code: Select all
  5.772989  5.772989  5.895792  5.895792  6.605050  6.605050  6.856764  6.856764


which is consistent with the shift done by yambo and reported as the Fermi level:
Fermi Level [ev]: 1.605075

Same in the yambo output
Code: Select all
  10.00000   50.00000    5.77299   10.31570   -8.14541   -3.60270
  10.00000   51.00000    5.89579   10.50171   -8.32835   -3.72243


Please pay attention: The pwscf energies you reported in the previous post are for states from 40 to 43 !

Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
http://www.ism.cnr.it/en/davide-sangalli-cv/
http://www.max-centre.eu/
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