[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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