yambo does not read correctly DFT + SOC

[malwi]

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)

[Davide Sangalli]

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.

[malwi]

Thank you Davide,

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

Malgorzata

[Davide Sangalli]

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

Best,
D.

[malwi]

I attached a moment ago and I even do see my answer, not saying about files....
I do again.
M.

[malwi]

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.

[Daniele Varsano]

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

[jjmm1974]

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)

[malwi]

Thank you Juanjo and Daniele.

Gosia

[Davide Sangalli]

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.