SPIN polarised spectra in RPA level

Questions and doubts about the spin-dependent version of Yambo.

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SPIN polarised spectra in RPA level

Postby joydev de » Sat Apr 08, 2017 2:16 pm

Dear all,

I want to calculate the spin-polarised absorption spectra for some system with out spin-orbit coupling in RPA level.
First I have done the spin polarised scf and nscf using pwscf. After that I have tried to calculate spin polarised
spectra using the commend line yambo -o c -k hartree -V par. But the is no different output file for SPIN-UP and SPIN-DOWN.
Please tell me the commend line to produce the spin polarised yambo input file in the RPA level. I am attaching the scf and nscf input and output file.

Please help me.

Thanks to all.

Sincerely,
JOYDEV DE, PhD student
NISER,INDIA
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Re: SPIN polarised spectra in RPA level

Postby Daniele Varsano » Sat Apr 08, 2017 2:27 pm

Dear Joydev,

Yambo should recognize by itself you are dealing with a spin-polarized system, you can check the report and see that the different spin channels are taken into account (e.g. in r_setup). The input file is the same as in the case of non-spin-polarized systems,
Next you will have a spin up and spin down bands, QP correction etc, in the sense the states are labeled with their spin, but for the spectrum, you do not have spin separation as all the allowed transitions are taken into account in RPA and summed up to give you the total spectrum which contains transition coming from spin-up transition and spin-down transitions.

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: SPIN polarised spectra in RPA level

Postby joydev de » Sat Apr 08, 2017 2:50 pm

Dear varsano,

First of all, Sorry for my post in the different sub forum.

Thank you very much. I saw it.
Sincerely,
JOYDEV DE, PhD student
NISER,INDIA
joydev De
joydev de
 
Posts: 31
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Re: SPIN polarised spectra in alda level

Postby joydev de » Thu May 25, 2017 12:16 pm

Dear Varsano,

I want to calculate the spin-polarised absorption spectra for some system with out spin-orbit coupling in alda level.
First I have done the spin polarised scf and nscf using pwscf. After that I have tried to calculate spin polarised
spectra using the commend line yambo -o c -k alda -V par. For RPA level, I got the plotable absorption spectra
file.But when I am calculating in alda level, always I am getting a error message in the out.log file. The error message
is-

===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 629 RUNNING AT r3n1
= EXIT CODE: 11
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================

Is it possible to calculate the absorption spectra in alda level for spin-polarised system?

Thanks to all.

Sincerely,
JOYDEV DE, PhD student
NISER,INDIA
joydev De
joydev de
 
Posts: 31
Joined: Wed Sep 07, 2016 11:56 am

Re: SPIN polarised spectra in RPA level

Postby Daniele Varsano » Thu May 25, 2017 12:36 pm

Dear Joydev,

can you please post the report and the log files in order to see where yambo stop?
What you posted is the error associated to your job which is not helpful.

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: SPIN polarised spectra in RPA level

Postby joydev de » Thu May 25, 2017 2:52 pm

Dear Varsano,

Here, I am attaching the log file.

Thanks,

Sincerely,
JOYDEV DE, PhD student
NISER,INDIA
joydev De
joydev de
 
Posts: 31
Joined: Wed Sep 07, 2016 11:56 am

Re: SPIN polarised spectra in RPA level

Postby joydev de » Thu May 25, 2017 2:57 pm

Dear Varsano,

Sorry. I forgot to attach the file.

Sincerely,
JOYDEV DE, PhD student
NISER,INDIA
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Re: SPIN polarised spectra in RPA level

Postby Daniele Varsano » Thu May 25, 2017 3:41 pm

Dear Joydev,
can you also post the input file you are using?

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: SPIN polarised spectra in RPA level

Postby joydev de » Thu May 25, 2017 3:54 pm

Dear Daniele,

I attach the all input and log file.

Thank you for your quick reply.

Sincerely,
JOYDEV DE, PhD student
NISER,INDIA
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Re: SPIN polarised spectra in RPA level

Postby Davide Sangalli » Fri May 26, 2017 1:45 pm

Dear Joydev,
indeed we found a problem in the TDDFT in G space with n_spin>1

We will soon release a version with a fix. Meanwhile you can download the attached file.
Rename it without the .tar extension (mv TDDFT_ALDA_G_space.F.tar TDDFT_ALDA_G_space.F) and use it to replace the one in the src/tddft folder of the yambo source.
Then recompile yambo. After that the code should work.

Please be aware that none ever tested such calculation.
So we invite you to carefully check the results.

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