| 11:01:28 AM PDT - Wed, Sep 18th 2013 |
|
Karteek
The most likely fix is to increase the amount of global memory in your input file
http://nwchemgit.github.io/index.php/Release62:Top-level#MEMORY
or as, alternative, decrease the number of matrices diis stores.
The default number of matrices is 10 and you might want to decrease it to 4.
dft
convergence diis 4
end
http://nwchemgit.github.io/index.php/Release62:Density_Functional_Theory_for_Molecules#CONVE...
Cheers, Edo
|