[CP2K-user] Restart Mixed Constrained DFT (CDFT) Calculation

Brian Day 22b... at gmail.com
Wed Oct 23 15:49:30 UTC 2019


Does anybody know how to restart a Mixed CDFT type calculation?

I have systems where often the *-r-1.out file will converge, but the 
*-r-2.out will not converge within the walltime (I have no reason to 
believe it won't converge with additional time, but I'm using the max 
allotted wall time for my cluster at the moment, and it's more of a 
headache than it needs to be to request longer walltimes). Does anybody 
know of the procedure to restart this type of calculation from where it 
left off in the *-r-2.out file, rather than wasting the computational time 
to restart from the beginning? I can share the input files if needed, but 
for context, these are decently large systems with excess charge (+/- 1).

If anyone could provide insight, it would be a huge help. Thanks in advance!

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