[CP2K:4613] ALMO
Joe Greenstone
green... at pobox.com
Fri Oct 25 23:36:32 UTC 2013
> The fix has been checked in
It works, thanks - RUN_TYPE ENERGY converged in 43 ALMO SCF DIIS steps.
I wonder if you might place examples of ALMO-D with RUN_TYPE GEO_OPT and MD
in the tests/QS directory?
A run with RUN_TYPE ENERGY replaced by GEO_OPT and no other changes is
going, but it would be nice if an example of a sensible starting set of
parameters for GEO_OPT and MD for ALMO-D was available.
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