[QE-users] Restarting Interrupted SCF Calculations

[Ramesh Kumar Kamadurai]

Dear Wenusara
Check quantum espresso input file description page for PW.x calculations to
restart the calculations where it stopped. If you are impatient then use
restart_mode = 'restart' instead of default string 'scratch'.
Regards
Ramesh
Assistant Professor
GITAM University
India

On Sun, Aug 18, 2024, 8:25 AM wenusaras <wenusaras at uom.lk> wrote:

>
> Dear QE Users,
>
> I've been experiencing system shutdowns due to building maintenance,
> which often interrupts long-running SCF calculations. My calculations
> can take several days to complete, making these interruptions quite
> disruptive.
>
> I'm reaching out to inquire about the possibility of restarting these
> calculations from the point of interruption.
> Could you please suggest appropriate restart commands or procedures to
> pick up where I left off?
>
> Any guidance you can provide would be greatly appreciated.
>
> --
> Thank You
> Wenusara Satheekshana
> Graduate Researcher, University of Moratuwa, Sri Lanka.
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