Yambo Community Forum

Hello everybody,
on the YAMBO workshop in Lausanne got in touch with the possibility to calculate lifetimes with yambo. For a small system everything works fine, however, if I increase the system I get the error message:
[ERROR] STOP signal received while in :[04.03] Dynamical Dielectric Matrix
[ERROR][NetCDF] NetCDF: One or more variable sizes violate format constraints

This is similar to what is described here:
viewtopic.php?f=13&t=904&p=4060&hilit=lifetimes#p4060
viewtopic.php?f=14&t=905

However their second line of the error message is "[ERROR]Incomplete Parallel Index Filling" instead of "[ERROR][NetCDF] NetCDF: One or more variable sizes violate format constraints".
I downloaded also the newest stable version of yambo and compiled with large files support but the error message is still present.
A further problem is that the MPI-job is not aborted on the cluster - yambo doesn't print any further line after this error message but the job runs till the walltime is reached.
I attached the input file and the output files. I know that the variables are far away from being converged - it was a first test with this system where following convergence tests are needed.

Do I have to wait for the new 4.0 version of yambo or are there any solutions available?

Thank you very much in advanve and kind regards,

Andreas Lücke

Dear Andreas,
thank you for reporting. We will have a look and let you know.
Best,
Daniele

Hi Andreas, is it possible to have the ground-state input files so to check more carefully where the bug could be?

THX!

Andrea

Hi Daniele and Andrea,
thank you very much for your fast reply.
I cannot attach you the input- and pseudopotential files as they are bigger than 256 kb - so I uploaded it here:
https://homepages.uni-paderborn.de/anlu/files.zip
As the system converges not very well, there is a further file, called "spinor.scf_821_density.in" which can be used for a first density guess (i.e. it uses different pseudopotentials). Afterwards this density can be used by "spinor.scf_821.in".

I tried also to reduce MaxGVecs during initialization but this didn't solve the problem for me. If I remove 2 layers of Si so that the total number of atoms reduces to 72 atoms + making the unit cell a little bit smaller in z-direction, everything works well and I can calculate the lifetimes.

If you have any further questions or if I can test anything, don't hesitate to ask me.

Thank you very much and kind regards,

Andreas