Error: fmt problem while running p2y

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ManishKumar#1
Posts: 9
Joined: Fri Apr 02, 2021 12:39 pm

Error: fmt problem while running p2y

Post by ManishKumar#1 » Sat Apr 03, 2021 6:48 am

Dear All,

While running the executable "p2y" for generating input files for Yambo using output files of Quantum ESPRESSO, I encountered this error:

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 ...
Abort(2) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 2) - process 0

Below are some details of our installation :
QE 6.7 Intel MPI 2019 + intel mkl + fftw 3.3.8 + hdf5 1.10.4 (yambo 4.5.2 rev.171 - MPI+SLK)

Kindly, suggest a solution.

Best Regards,
Manish Kumar
Manish Kumar
Research Scholar
Department of Physics
Indian Institute of Technology Delhi
New Delhi, India

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Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
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Re: Error: fmt problem while running p2y

Post by Daniele Varsano » Sat Apr 03, 2021 7:53 am

Dear Manish,

If I well understood from the GitHub issues session you are using yambo 4.5.
Please update to the latest yambo release 5.0. If the problem persists please report.

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/

Laura Caputo
Posts: 88
Joined: Sun Apr 11, 2021 3:02 pm

Re: Error: fmt problem while running p2y

Post by Laura Caputo » Sun Jun 13, 2021 11:01 am

Dear Daniele,

I'm using Yambo 5 and Quantum Espresso 6.7. After a scf+nscf, I encounter:
<---> 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 (1001):
fmt problem I
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...

I also used an intel compiler for the installation. However, I do not have this problem with QE pre-installed on other machines. Do I need to select a certain option in the configuration?
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Laura Caputo
Ph.D. Student
Université Catholique de Louvain
https://uclouvain.be/fr/repertoires/laura.caputo

andrea.ferretti
Posts: 206
Joined: Fri Jan 31, 2014 11:13 am

Re: Error: fmt problem while running p2y

Post by andrea.ferretti » Mon Jun 28, 2021 6:13 pm

Dear Laura,

this error typically means that the data-file-schema.xml file produced by QE is not read properly by yambo, which may be triggered by unusual flags in the input file (from time to time we have fixed the interface) with some degree of dependence on the compiler/architecture.

According to your nscf input, I tried to replicate your error but it works with me (qe 6.7 + yambo 5.0.3 using gfortran 7.3 and openmpi 3.0.1).
In particular, I have used the following pseudpotentials

ATOMIC_SPECIES
B 10.811 B.pz-vbc.UPF
C 12.0107 C.pz-vbc.UPF
N 14.0067 N.pz-vbc.UPF

and set a smaller number of bands for the sake of simplicity.
I suspect the problem may be triggered by the usage of a different compiler

hth
A
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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