Yambo Community Forum

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

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

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?

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