Yambo Community Forum

Dear Developers,

I am trying to do some gw computations in 1D systems. Just for comparison, I decided to start from two different DFT calculations (PBE and PBE0) performed with QE 6.6.

p2y works properly in the case of PBE calculation, while it fails for the hybrid wave function (I'm using yambo 4.5). The two input files are exactly the same except in the part where I define the paramter for the hybrid functional.

I have listed the error message as below. Could you please tell me how to fix this problem?

Thank you in advance,

M

<---> DBs path set to .
<---> detected QE data format: qexsd
<---> == PWscf v.6.x generated data (QEXSD fmt) ==
<---> Header/K-points/Energies... done
<---> Cell data...
<---> [WARNING]Two or more crystal structures fit the given cell done
<---> Atomic data... done
<---> Symmetries...[SI no]......[-I no]...[TR yes]
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine qexsd_read_exx (4):
fmt error
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 4.

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.
--------------------------------------------------------------------------

Dear Marco,
can you please sign your post with your name and affiliation? This is a rule of the forum and you can do it once for all filling the signature in the user profile.

The error is due a change of format in the QE output with respect previous version, the new release of Yambo (5.0) should be compatible:
You can download it from: If the problem persist, please send us your QE input and we will try to reproduce the problem.

Best,
Daniele

Dear Daniele,

first of all, thank you very much for your prompt reply.

I'm very sorry about the sign, now I've added it.

With Yambo5.0 p2y works properly.

Thank you again for all.

M