error during lifetime calculation

[Andy]

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

[Daniele Varsano]

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

[andrea marini]

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

THX!

Andrea

[Andy]

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