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.

Moderator: Conor Hogan

Forum rules
Before posting, make sure to first read carefully all the detailed steps and suggestions given in the main documentation:

how to import output from pwscf

Postby 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. "
Posts: 1
Joined: Mon Sep 10, 2018 3:18 pm

Re: how to import output from pwscf

Postby 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: ... properties

Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
User avatar
Daniele Varsano
Posts: 1948
Joined: Tue Mar 17, 2009 2:23 pm

Return to PW

Who is online

Users browsing this forum: No registered users and 1 guest