How to initialize (how to convert abinit to yambo)

Forum for discussing issues arising with interfacing the Abinit code (KSS) file with Yambo.

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Marzieh
Posts: 30
Joined: Sun Feb 28, 2021 8:46 pm

How to initialize (how to convert abinit to yambo)

Post by Marzieh » Sun Feb 28, 2021 9:32 pm

Hi,
I am a abinit user. I am going to use Yambo. I did not find any documents or pages which you explained how to do. I see just this command a2y.
I do not know which file I should launch a2y on. Do I set configuration before any doing?
could you please tell me step by step.
Best,
Mazieh
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

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Davide Sangalli
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Re: How to initialize (how to convert abinit to yambo)

Post by Davide Sangalli » Mon Mar 01, 2021 11:58 am

Dear Marzieh,
to use a2y interface:

Compile abint with netcdf support, (I think, not sure, version 8.10 at least)

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    --with-trio-flavor="netcdf"
in the abinit input file set

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iomod 3
prtkbff 1
Abinit should produce the WFK.nc files, which you can convert with

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a2y -F WFK.nc
In case also

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--enable-mpi-io --enable-netcdf-default
are used when compiling abinit, then

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iomod 3
should not be needed

Best,
D.

P.S.: Please add your signature. It is a rule of the forum
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/

Marzieh
Posts: 30
Joined: Sun Feb 28, 2021 8:46 pm

Re: How to initialize (how to convert abinit to yambo)

Post by Marzieh » Mon Mar 01, 2021 10:44 pm

Dear Davide,

Thanks for your useful reply.

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
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

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