[Pw_forum] Error computing cholesky

[Денис Завелев]

Hello!

I am trying to make relax computation of some cluster using PWSCF 6.1 (svn rev. 13369) on JSCC RAS supercomputer.
I start relax with max_seconds determined, then it stops after reaching defined time value, so I edit .in file and set restart_mode='restart' instead of 'from_scratch" and start the computation again.
I am getting the following error message:
====
from rdiaghg : error # 114
problems computing cholesky
====
If I simply extract last geometry from .out, clear tempdir and start new computation with restart_mode='from_scratch', it works fine.
Though with previous tasks I already used such restarts and all was OK.

What am I doing wrong?


------------------------
Best regards,
Denis E. Zavelev
Researcher, PhD Chem.
Laboratory of catalytic nanotechnologies
TIPS RAS
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