first tutorial

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first tutorial

Postby nice_ayoub » Sun Jul 09, 2017 3:47 pm

Hi,
I just started using Yambo,
And I just starting the first tutorial "Basic concepts of the GW approximation" and I am very confused about it.
First, I am confused about the folder arrangements in the tutorial
Pwscf/ {input/ output/ psps} YAMBO/{ {2*2*2/}==>{DFT/ INPUTS/ REFEREENCE /SAVE}
Is it necessary to be in this format? especially, if so, the files in the INPUTS folder, how can I get them?

Secons thing I am confused about is the direct and indirecvt Gaps.
In the tutorial you say "To obtain the plots of the following graphs just plot the columns #4-#3 versus #3 of the o.hf files."
but that only get the left hand side of the plots, how can I plot the Gaps?

Last question, for the COSEX part of the tutorial, do we just need the Gap convergence? no #4-#3 versus #3 of the o.hf files.?
Thanks
S.Ayoub
University Mohammed V, Rabat
nice_ayoub
 
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Re: first tutorial

Postby Daniele Varsano » Mon Jul 10, 2017 9:30 am

Dear S. Ayoub,
Is it necessary to be in this format? especially, if so, the files in the INPUTS folder, how can I get them?


It is not clear to me what do you mean by "format". What it is important is that you have the SAVE directory where the ground state structure it is stored in databases readable for yambo. In order to get them, you need to run p2y on top of a QE calculation. In the tutorial, this directory is already provided.
Net the input file can be generated by Yambo or you can use the one provided in the INPUTS directory by running yambo specifying the input files e.g.:
Code: Select all
yambo -F ./INPUTS/01HF_corrections



how can I plot the Gaps?

In order to get the gap you need to inspect your ouptuts, or reports (in case you calculated the corrections in the entire Bz). Or you an write some scripts to extract them.

Last question, for the COSEX part of the tutorial, do we just need the Gap convergence? no #4-#3 versus #3 of the o.hf files.?

o.hf files contains Hartree-Fock corretions, if you want to calualte COHSEX corrections you need to look at the o.qp file. #4-#3 versus #3 it is just a way to plot QP energy in funtion of KS energy, if you are interested in the gap only of course it is not needed. It really depends on what you are looking at.


Finally let me suggest you have a look to the newer tutorials, hopefully, they are more clear.

http://www.yambo-code.org/wiki/index.ph ... =Tutorials

Here you an find the one on GW calculations:
http://www.yambo-code.org/wiki/index.ph ... rial:_h-BN

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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