[QE-users] Query regarding restarting the relax calculation with updated parameters

Dr. K. C. Bhamu kcbhamu85 at gmail.com
Mon Mar 28 13:43:07 CEST 2022


Dear Experts,
I want to restart a job with updated parameters (degauss, Hubbard
parameter, convergence thresholds).
I had gone through the mailing list and I found one response for the k-mesh
change [1]. There, it is suggested to restart the job with charge density
not with the wavefunction.

I have a few queries for restarting the job without deleting the output
directory:

1. Can I change more than one parameter at a time (like degauss, U, and
convergence thresholds) in the restart?
2. as suggested in the thread [1], how can I avoid using wavefunction for
the k-mesh update?

[1].
https://lists.quantum-espresso.org/pipermail/users/2018-September/041299.html

Thanks in advance for your help.

Regards
Bhamu
University of Ulsan
South Korea
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