how to import output from pwscf

Come here to discuss issues with using the p2y converter from PWscf to Yambo, how to best run PWscf , link with the IOTK library, and so on.

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miriitkgp
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Joined: Mon Sep 10, 2018 3:18 pm

how to import output from pwscf

Post by miriitkgp » Wed Sep 12, 2018 9:58 am

I have gone through the documentation but not getting it clearly. Anyone please explain it step by step. Thanks
"IOTK support

To import output from PWscf/Quantum-Espresso, the IOTK libraries (Input/Output ToolKit, bundled with the QE distribution) need to be linked. Provide the path to the IOTK directory in the compiled PWscf source, and specify the version of PWscf, e.g.:

./configure --with-iotk='/usr/local/src/espresso-4.0/iotk' --with-p2y=4.0

On some HPC systems you might have to compile PWscf yourself to make the IOTK libraries available. "

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Daniele Varsano
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Re: how to import output from pwscf

Post by Daniele Varsano » Tue Sep 18, 2018 8:16 am

Dear miriitkgp,
please sign your posts with your name and affiliation, this is a rule of the forum, you can do once for all by filling your signature in your user profile.

Actually, in the recent version of yambo it is not needed anymore to link the iotk libraries. You can link them if you use the --with-iotk option when confguring otherwise Yambo will download and compile them automatically. If you compiled yambo succesfully it means that iotk libraries are linked. If you are experiencing problem in compilation please post your config.log

Once yambo is compiled, you need to compile the interfaces:

Code: Select all

make interfaces 
and use the p2y executable to convert the pwscf database in yambo format, this is explained in the tutorial:
http://www.yambo-code.org/wiki/index.ph ... properties

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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