Hi all
I am trying to do a very simple dft calculation on a cation, however I don't understand why after 600 iterations and it still fail to converge. Here is my input file:
start MgMOF-74
title "MgMOF-74"
memory 10000 mb
geometry
Cr 0 0 0
end
charge 1
basis
* library aug-cc-pVDZ
end
dft
xc m06
iterations 600
mult 2
end
task dft energy
The error message is:
------------------------------------------------------------------------
dft energy failed 0
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching
convergence criteria
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
Do I need to modify dft or the input somehow?
Thanks
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