Conversion of output from pwscf into input for yambo.

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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MALKI
Posts: 1
Joined: Fri May 13, 2022 2:24 pm

Conversion of output from pwscf into input for yambo.

Post by MALKI » Mon May 16, 2022 1:12 pm

Hello,
I hope you are doing well
I have followed the step by step guide of how to convert pwscf into yambo (First steps: a walk through from DFT to optical properties
in this link (http://www.yambo-code.org/wiki/index.ph ... properties
).
But getting this error while running the ./p2y command in the hBN.save
directory
/Bureau/hBN/PWSCF/hBN.save$ ./p2y


__ __ _______ __ __ _______ _______
| | | || _ || |_| || _ || |
| |_| || |_| || || |_| || _ |
| || || || || | | |
|_ _|| || || _ | | |_| |
| | | _ || ||_|| || |_| || |
|___| |__| |__||_| |_||_______||_______|


<---> DBs path set to .
<---> detected QE data format: qexsd
<---> == PWscf v.6.x generated data (QEXSD fmt) ==
<---> Header/K-points/Energies...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine qexsd_read_symmetry (2):
fmt problem
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 2.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
-----------------------------------

andrea.ferretti
Posts: 201
Joined: Fri Jan 31, 2014 11:13 am

Re: Conversion of output from pwscf into input for yambo.

Post by andrea.ferretti » Mon May 16, 2022 3:34 pm

Dear Malki,

which version of QE are you using ? Which version of yambo ?
Do you have a reproducer of the problem you can share ? (ideally scf and nscf input files, pseudopods, etc)

As a side comment: the error message mention a format problem, which typically is a more serious issue wrt "unable to find a tag" or alike.
Let's try to reproduce it, though, as a first step.

take care
Andrea
Andrea Ferretti, PhD
CNR-NANO-S3 and MaX Centre
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322; Skype: andrea_ferretti
URL: http://www.nano.cnr.it

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