SPIN polarised spectra in RPA level

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

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Re: SPIN polarised spectra in RPA level

Postby joydev de » Fri May 26, 2017 3:48 pm

Dear Davide,

Thanks a lot for your quick reply.

I will install it. Let you know.

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

Postby joydev de » Mon May 29, 2017 7:03 am

Dear Davide,

According to your suggestion, I have recompiled the yambo source code using this TDDFT_ALDA_G_space.F.
When I run this, It successfully create the SAVE directory but exit with an error message without creating the
LOG file.


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

Postby Daniele Varsano » Mon May 29, 2017 8:32 am

Dear Joydev,
there is a bit confusion here.
Here it seems you run p2y and not yambo.
It seems that p2y is launched in parallel but running in serial. Moreover, it seems it has finished even if the log file is messy.
My suggestion is:
1) remove your SAVE directory
2) Run p2y in serial
3) Then run yambo.

Report if you still have a problem.

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 » Tue May 30, 2017 9:19 am

Dear Daniele,
In the old version (yambo-4.0.2) , when I change TDDFT_ALDA_G_space.F file inside src/tddft, the
source code is not install properly and always exiting with an error message. In new version (yambo-4.1.2),
it is installed but not working. In new version, first I run p2y in parallel. After that when I am running yambo ,
it always exit with an error message.

According to your suggestion, I run p2y in serial. After that I run yambo in serial for alda level but it is not exit after 24 hours.

The version(yambo-4.0.2) is working for nspin>1 only in the rpa level but it is not working in the alda level.

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 » Tue May 30, 2017 9:25 am

Dear Joydev,
you cannot apply patches generated for a release to another one. You need to apply it to the latest release.
I was suggesting you run p2y in serial and not yambo.

In the new version (yambo-4.1.2), it is installed but not working.

Ok please report what is exactly the problem (input/report/log).

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 » Tue May 30, 2017 10:04 am

Dear Daniele,

I use the following ways:-

1. First run p2y in serial.
2. For run set up I run yambo in serial
3. Next I generate the input file using the command: yambo -o c -k alda -V par
But it is not creating the input file for parallel run. It create the input file for serial run.
4.Next I run yambo in serial.
But it takes time.

For the second step when I run yambo for run set up in parallel, always it exit with out creating a LOG directory.
Is it installation problem?

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

Postby Daniele Varsano » Tue May 30, 2017 10:26 am

Dear Joydev,
1 OK
2 OK
3
Next I generate the input file using the command: yambo -o c -k alda -V par
But it is not creating the input file for parallel run. It create the input file for serial run.

That's strange, anyway you can run it in parallel and default parallelization should apply. You can try by typing -V all
Note your calculation is intense memory consuming:
Code: Select all
<01m-36s> [WF] Performing Wave-Functions I/O from ./SAVE
 <01m-36s> [M 11.432 Gb] Alloc wf_disk ( 0.078)
 <01m-56s> [M 11.354 Gb] Free wf_disk ( 0.078)



A parallilzation over bands here it helps!

For the second step when I run yambo for run[/code] set up in parallel, always it exit with out creating a LOG directory.

Setup is usually a 10 second run, no need to run it in parallel.

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 » Fri Jun 02, 2017 6:43 am

Dear Daniele,

For nspin>1. the yambo-4.1.3 version is running well.
I test my data set.

Is the any different will come for nspin=1 and nspin=2 for same system?

Thanks you for your kind attention.

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 » Tue Jun 06, 2017 8:49 am

Dear Joydev,
Is the any different will come for nspin=1 and nspin=2 for same system?

This is something that depends on the system, if a spin polarized calculation is needed or not.

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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Posts: 1948
Joined: Tue Mar 17, 2009 2:23 pm

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