[CP2K-user] Convergence of hybrid functional calculations

[Xiaoming Wang]

Hello,

Thanks very much for all the above suggestions. I played with the parameter 
ENERGY_GAP
and the OUTER_LOOP, but the problem persisted. For EPS_SCHWARZ, I reduced 
it 
from 1.0e-6 to 1.0e-7, and I didn't see any improvement on the convergence. 
For further
smaller value, say 1.0e-8, the calculation seems to consume a lot of memory 
and I have
to run my job on much more nodes.  I will keep on trying that to see if 
there will be any
difference. Meanwhile, any other comments or suggestions are appreciated.

Best,
Xiaoming


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