Virtual school on "Electronic excitations in solids and nanostructures using the Yambo code

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Daniele Varsano
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Virtual school on "Electronic excitations in solids and nanostructures using the Yambo code

Post by Daniele Varsano » Thu Mar 11, 2021 1:16 pm

The MaX/CECAM virtual school will last four days and will be held on April 8, 9 (week 1) and April 15, 16 (week 2) 2021 using the online platform Zoom.
The school aims to introduce participants to post-DFT simulations, in particular to many-body perturbation theory (MBPT) approaches and will provide both theoretical overviews and practical training on the calculation of electronic and optical properties of solids and nanostructures.

Participants will attend theoretical lessons on Many-Body Perturbation Theory - organised in short modules - that will introduce them to the concepts based on the linear response, GW and Bethe-Salpeter calculations. A strong focus will be given on the connection with experimental observables (from photoemission to absorption and photoluminescence).

Dedicated online hands-on sessions will be held for each topic, to gain experience and directly learn the use of the Yambo code. Students will further learn how to run post-processing tools for the analysis of the results.

Two online poster sessions will take place and applicants are encouraged to prepare a poster about their research. Details on the poster presentation will be provided upon registration.

Participants are required to have a background in DFT methods, including experience in running first-principles simulations.

The number of participants for the hands-on sessions will be limited.

For more details and applications please follow this link

Deadline: 25/3/2021

The Yambo team
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/

marsusi
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Joined: Thu May 03, 2012 1:19 pm

Re: Virtual school on "Electronic excitations in solids and nanostructures using the Yambo code

Post by marsusi » Sun Apr 04, 2021 12:25 pm

Dear Daniel,

Thank you very much.
Can you please share some Yambo input files and instructions to run them? I only found PWscf HB files and not Yambo in the Yambo tutorial page.

Many thanks in advance,

Farah.

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Daniele Varsano
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Re: Virtual school on "Electronic excitations in solids and nanostructures using the Yambo code

Post by Daniele Varsano » Sun Apr 04, 2021 12:47 pm

Dear Farah,
please sign your post with your name and affiliation.
Please be sure you have yambo working in your machine (multiple options point 1of the emails you received.
Next download the tutorial files as indicated in the point 2 of the email:
http://www.yambo-code.org/wiki/index.ph ... _CECAM2021
If you are using your own installation or the docker, the files download the following files:
hBN.tar.gz [15 MB], hBN-convergence-kpoints.tar.gz [254 MB],
There you can find all you need to follow the hands-on. Examples on how to run will be the topic of the hands-in school.
Please, as stated in point 4, to facilitate the organization of the hands-on, we kindly ask you to fill in the required information beside your name in this google spreadsheet by Monday 5 April
https://tinyurl.com/36nxrwex


Many thanks,
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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Daniele Varsano
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Re: Virtual school on "Electronic excitations in solids and nanostructures using the Yambo code

Post by Daniele Varsano » Sun Apr 04, 2021 12:52 pm

Here below, essential information regarding the school organization: please, go through all 5 points of the checklist and take action accordingly:

1) To participate in the hands-on you must have the Yambo code v5.0 installed on your PC (or a machine you have access to) before the session on Thursday 8 April at 2 PM CET. Instructions for the various options for installations are detailed on this page of the YamboWiki http://www.yambo-code.org/wiki/index.php?title=CECAM_VIRTUAL_2021
We strongly advise installing Yambo as soon as possible so that we can help in case of problems.
Use this Yambo forum to communicate issues with installing Yambo: viewforum.php?f=41

2) To avoid overloading the server, download the files needed for the tutorials (about 300 MB) before the school:
http://www.yambo-code.org/wiki/index.php?title=Get_Tutorial_files_CECAM2021

3) To facilitate the organization of the hands-on, we kindly ask you to fill in the required information beside your name in this google spreadsheet by Monday 5 April
https://tinyurl.com/36nxrwex

4) All lectures and hands-on will take place on Zoom (https://zoom.us/). Make sure you have a device with a working up-to-date version installed. We will send you the links to access the sessions close to the start of the school.

5) Finally, if you want to participate in the poster session, submit an abstract by logging in to your CECAM School account by the 7 April at 1 PM CET. Information on the practical aspects of the poster session will be sent closer to the start of the School.


Thank you for your collaboration,

The Yambo team
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/

Marzieh
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Re: Virtual school on "Electronic excitations in solids and nanostructures using the Yambo code

Post by Marzieh » Mon Apr 05, 2021 1:01 pm

Dear Developers,

For test, I did gw calculation by usuing SAVE directories which is in hBN.tar.gz(http://www.yambo-code.org/wiki/index.ph ... _CECAM2021) with yambo5.0.1,yambo5.0.0 and yambo4.5.3.

Code: Select all

yambo -i
 yambo
 yambo -g n -p p
mpirun -np 4 yambo  -F  yambo.in

E-Eo         Sc|Eo in o.qp for yambo5.0.0 and yambo5.0.1 are NaN.
For compiling all 3 versions of yambo(yambo5.0.1,yambo5.0.0 and yambo4.5.3) I used these:

Code: Select all

module --force  purge
module load releases/2019b
module load intel/2019b

./configure FC="ifort" PFC="mpiifort" F77="ifort" CC="mpiicc" CXX="mpiicpc" \
--enable-hdf5-par-io \
--enable-mpi \
--enable-open-mp \
--enable-dp \
--with-blas-libs="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm" \
--with-lapack-libs="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm" \
--with-fft-includedir="-I${MKLROOT}/include/fftw" \
--with-fft-libs="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm" \
--with-blacs-libs="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_core -liomp5 -lpthread -lm" \
--with-scalapack-libs="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_core -liomp5 -lpthread -lm"
I also recompiled removing --enable-dp (avoid the double precision) but the issue was not solved.
I also recompiled using the --enable-int-linalg option in the configure but yambo build was failed.

I have attached some config.log files.
Could you please guild me how I can solve this issue?

Best,
Marzieh
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Marzieh Ghoohestani, PhD
Institute of Condensed Matter and Nanosciences,
Université Catholique de Louvain,
8 Chemin des étoiles, 1348 Louvain-la-Neuve, Belgium
https://uclouvain.be/en/directories/marzieh.ghoohestani

niloufar
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Re: Virtual school on "Electronic excitations in solids and nanostructures using the Yambo code

Post by niloufar » Mon Apr 05, 2021 1:39 pm

Hello dear Daniele,

thank you for this great opportunity you provide for learners. Unfortunately I didn't submit (and of course I am not quit sure if my submission would have been accepted!) and anyway I can not attend the school. I wonder if I can find the video recording and other materials of the school in your website after that?

Sincerely,
Niloufar Dezashibi
Niloufar Dezashibi
Physics and Energy Engineering Department
Amirkabir University of Technology
Tehran, Iran
niloufardezashib@aut.ac.ir
nilo.dezashibi@gmail.com

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claudio
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Re: Virtual school on "Electronic excitations in solids and nanostructures using the Yambo code

Post by claudio » Mon Apr 05, 2021 8:15 pm

Dear Niloufar Dezashibi

yes after the school
you will find all the video of the lectures on the Yambo Youtube Channel

https://www.youtube.com/channel/UCO3LzA ... 4EbG_83ATw

best
Claudio
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com

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Davide Sangalli
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Re: Virtual school on "Electronic excitations in solids and nanostructures using the Yambo code

Post by Davide Sangalli » Tue Apr 06, 2021 9:56 am

Dear Marzieh,
I suggest using

Code: Select all

./configure FC="ifort" MPIFC="mpiifort" F77="ifort" MPIF77="mpiifort" CC="icc" MPICC="mpiicc" CPP="gcc -E -P" FPP="gfortran -E -P -cpp"   \
--enable-hdf5-par-io \
--enable-mpi \
--enable-open-mp \
--enable-dp \
--with-blas-libs="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm" \
--with-lapack-libs="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm" \
--with-fft-includedir="-I${MKLROOT}/include/fftw" \
--with-fft-libs="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm" \
--with-blacs-libs="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_core -liomp5 -lpthread -lm" \
--with-scalapack-libs="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_core -liomp5 -lpthread -lm"
Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/

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