Hello,
I am running a DFPT calculations to determine a piezoelectric constants on a remote supercalculator which I must not exceed 7 days per job. My question is if possible to restart this job from previous history? Can I use restartxf ?? if yes, which value should I set ??
Best regards,
Hello.
Restartxf is for geometric relaxations only, not dfpt.
For the latter you need to separate the individual perturbations, for one atom and direction at a time, to get the shortest possible runs. If you follow the abipy tutorial it will do it for you. Otherwise check the log+output for the list of irreducible perturbations, and set rfatpol and rfdir accordingly
If the job already ran and stopped you may have partial DDB files (if you ran several q) or 1WF files if not. These can be used to restart the scf cycle in dfpt, but the gain is minimal. The ddb files are good to go, no need to recalculate those perturbations
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