hi, recent I got a strange problem for me.
I carried out a ci-neb calculation, converging successfully. EDIFFG was set to -0.03, but the nebef.pl gives:
0 0.00711000 -185.67584400 0.00000000 (reactant)
1 0.15697400 -185.59698500 0.07885900
2 0.46245700 -184.52685400 1.14899000
3 0.20550200 -184.65920200 1.01664200
4 0.06385500 -185.52312100 0.15272300
5 0.00485100 -185.91084400 -0.23500000 (product)
The force was not as low as required. Is that reasonable? What confuses me is that the forces of images are not lower than waht I set EDIFFG(-0.03).
So, any suggestion? Many thanks!
about forces of neb
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Re: about forces of neb
Did it really converge, or did it just stop because the job reached its iteration limit or a wall-clock time limit?
If it really said that it was converged and you specified EDIFFG=-0.03, then I would like to see the calculation and understand what is going wrong.
If it really said that it was converged and you specified EDIFFG=-0.03, then I would like to see the calculation and understand what is going wrong.
Re: about forces of neb
Yes, you are right. It reached the setting NSW(100). Thanks so much!
I will extend the ion step.
I will extend the ion step.