DFT failed
Clicked A Few Times
4:47:54 AM PDT - Wed, Aug 28th 2013
Hi,

when i optimize the system, it reflects back with following error. what might be the error.

I can see time left =-1 in the output file.



Failed to converge in maximum number of steps or available time

---------------------------------------------------------------




 Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime

 ---- ---------------- -------- -------- -------- -------- -------- --------
@ 20 -1476.37986226 -6.5D-05 0.00053 0.00012 0.02389 0.09657 22144.8



dft optimize failed 0
------------------------------------------------------------------------

This type of error is most commonly associated with calculations not reaching

convergence criteria



how to overcome this


Thanks
karteek

Forum Vet
9:27:37 AM PDT - Wed, Aug 28th 2013
Karteek,
You need to increase the number of geometry steps for the optimization

driver
 maxiter 999
end


http://nwchemgit.github.io/index.php/Release62:Geometry_Optimization#Maximum_number_of_steps


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