README first

Yambo can be operated on several different runlevels: here you will find several forums that deal with the specific physical task that you are trying to carry out.

README first

Postby andrea marini » Wed Apr 08, 2009 9:05 am

Dear users, in order to help the Yambo team to better organize this forum please try respect some simple rules:

  1. Do not include long text (report/log files) in your post. Instead add the ".txt" extension or zip all of them in a single file and add it/them as attachments. Also "pdf" files are allowed.
  2. Sign your posts with your complete name and affiliation.
  3. Check for the most appropriate subforum

When you want to report a code problem (seg. fault or similar) please do prepare and attach to your post a tar-ball including

  • The input file(s)
  • The report file (r_*) generated in the run the produces the error
  • The log file (l_*) or a capture of the standard log of the run the produces the error
  • The files "config/setup" and "config/report" that you can find in the directory where the code has been compiled
  • The file "l_dbs" obtained by typing
    Code: Select all
    > yambo -D >& /dev/null
  • The file "LIST_log" obtained by typing
    Code: Select all
    > ls -lsrtR > LIST_log

Without all these informations it is almost impossible for us to trace back any problem of the code.

To be 100% sure that we will find the problem we need to reproduce it. Therefore, try to reproduce the error in a small calculation and provide the Yambo databases (in NETCDF format) and/or the ground state input file.
Andrea MARINI
Istituto di Struttura della Materia, CNR, (Italy)
User avatar
andrea marini
 
Posts: 447
Joined: Mon Mar 16, 2009 4:27 pm

Re: README first

Postby joydev de » Mon Oct 31, 2016 6:54 am

Dear andrea marini,

I am a first user in yambo. I am calculating the absorption spectra of h-BN for 5*5 unit cell. Here I use the k-point mesh 3*3*1 about gamma point. According to the symmetry, there are five k-point in the pwscf output file. In the yambo.in file, I use X_finite_q_nCPU_invert=2 for matrix inversion. But in the report file, it always take 8 core for matrix inversion( X_finite_q_nCPU_invert= 8 # [PARALLEL] CPUs for matrix inversion). I don't understand the resign. Another question, yambo create individual electron elergy loss file corresponding to each k-point. Please tail me.

Thanking you.

Regards
Joydev De
PhD student
NISER,India
joydev De
joydev de
 
Posts: 31
Joined: Wed Sep 07, 2016 11:56 am

Re: README first

Postby Daniele Varsano » Mon Oct 31, 2016 7:20 am

Dear Joydev
please respect the forum rules. You should open a new topic or reply to an existing post with a titlr related to your question and not reply to announcements and instructions of the forum. Coming to your question: you cam simply ignore the finite_cpu variable. If you are interested in absoprtion you need only q=0 limit and this is done by setring q pt indexes to 1 (1|1|).. In your input you are asking for the response for all the finite q.
1|5|
I invite you to take a look to the tutorials where input files and variae meanings are explained.
Anyway in general when asking for help please attach your input and report files.
Please do not reply to this post. If you need open a new one with the appropriate title.
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/
User avatar
Daniele Varsano
 
Posts: 1950
Joined: Tue Mar 17, 2009 2:23 pm

Re: README first

Postby joydev de » Sat Apr 08, 2017 10:18 am

Hi,

Can any one help me for calculating the spin polarised absorption spectra calculation using yambo?
For spin polarised calculation, first I have done the spin polarised scf and nscf using
pwscf. After that I want to calculate spin polarised spectra . But in the out put file, there is
no data for spin up and spin down separately. I thing for spin up and spin down, there are two different file.
Am I right ? Please help me !

I also attache my scf and nscf file.
You do not have the required permissions to view the files attached to this post.
joydev De
joydev de
 
Posts: 31
Joined: Wed Sep 07, 2016 11:56 am

Re: README first

Postby Daniele Varsano » Sat Apr 08, 2017 12:24 pm

Dear Joydev,
I asked you already different times to respect the forum rules.
Here, you are answering to a post called README first, which is meant to explain the rules of the forum to all the users, hence not related at all with your problem. Moreover, in this post, you can read 3 rules and you are not respecting two of them:
*Sign your posts with your complete name and affiliation.
*Check for the most appropriate subforum

This is because a well-organized forum is more useful as all the users can find solutions to their problem searching in the appropriate forum.

Now I can see nothing strange in your output, you performed a spin-polarized scf/nscf calculation: you can find
Code: Select all
 "------ SPIN UP ------------"
 "------ SPIN DOWN ----------"

in the output files.

What is exactly your problem?

Please do not answer to this post, but please visit the right subforum:
Spin-dependent and spinorial calculations
and open a new topic if you do not find answers to your doubts and need help.

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/
User avatar
Daniele Varsano
 
Posts: 1950
Joined: Tue Mar 17, 2009 2:23 pm

Re: README first

Postby Evgeniia » Mon Apr 16, 2018 2:34 pm

Hi!
Could you please explain me, how can I produce log file l_* for the process? Unfortunately I could not figure it out from the tutorial.
Also typing > ls -lsrtR > LIST_log tells me, that the command -lsrtR is not found. What can be wrong?
Best Regards,
Evgeniia
Last edited by Evgeniia on Mon Apr 16, 2018 2:42 pm, edited 1 time in total.
Evgeniia Cherotchenko
ITMO University, Saint-Petersburg, Russia
Evgeniia
 
Posts: 12
Joined: Mon Apr 09, 2018 2:55 pm

Re: README first

Postby Daniele Varsano » Mon Apr 16, 2018 2:38 pm

Dear Evgeniia,
the log files are in the LOG directory. Please post all the info you think is relevant to spot the problem.
Please note that this topic is a README with some instructions or the forum, as also wrote to the user in this thread this is not the right place to ask questions.

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/
User avatar
Daniele Varsano
 
Posts: 1950
Joined: Tue Mar 17, 2009 2:23 pm

Re: README first

Postby Evgeniia » Mon Apr 16, 2018 2:45 pm

Sorry about that, I will try to move these questions to technical issues.
Best regards,
Evgeniia
Evgeniia Cherotchenko
ITMO University, Saint-Petersburg, Russia
Evgeniia
 
Posts: 12
Joined: Mon Apr 09, 2018 2:55 pm

Issue in running Yambo

Postby lamia » Sat Dec 08, 2018 11:17 am

Dear YAMBO developer,

I have an issue in running Yambo with the version yambo-master.So, when I use p2y it runs successfully. However, if I try to run the second step using 'yambo' I get the following message error:

~> yambo
yambo: cannot access CORE database (SAVE/*db1 and/or SAVE/*wf)

Sorry to bother if there is already a reply in the forum I did not see.
Taouil Lamia
University of Mohammed V
Faculty of science - Rabat
Morocco
lamia
 
Posts: 10
Joined: Mon Dec 05, 2016 5:09 pm

Issue in running Yambo

Postby lamia » Sat Dec 08, 2018 11:18 am

Dear YAMBO developer,

I have an issue in running Yambo with the version yambo-master.So, when I use p2y it runs successfully. However, if I try to run the second step using 'yambo' I get the following message error:

~> yambo
yambo: cannot access CORE database (SAVE/*db1 and/or SAVE/*wf)

Sorry to bother if there is already a reply in the forum I did not see.

Sorry to send it here but I couldn't send it in the right place. I didn't find the adress.


best,
Taouil Lamia
University of Mohammed V
Faculty of science - Rabat
Morocco
lamia
 
Posts: 10
Joined: Mon Dec 05, 2016 5:09 pm

Next

Return to Running Yambo

Who is online

Users browsing this forum: No registered users and 1 guest