how to set parameters to make the path searched by NEB method converged ?
Clicked A Few Times
8:52:38 PM PDT - Fri, May 3rd 2013
Hello, everyone:

In the documentation of NWChem, there is such a description:


The progress of NEB calculation can be monitored by


grep gnorm <output file>
Experience shows that the value of gnorm less or around O(10^-2) indicates converged pathway.



I want to know what does the gnorm mean, or, which physical quantity does it control. And how to set parameters in the input file to make sure the the value of gnorm is definitely less or around O(10^-2).

:) Thanks a lot.



CuiWang

Clicked A Few Times
10:26:30 AM PDT - Wed, Jun 19th 2013
If I remember correctly gnorm was Euclidean norm of NEB gradients. We have new NEB module now that should do much better job in converging the path and provide more information about convergence
( see http://nwchemgit.github.io/index.php/Release62:Nudged_Elastic_Band_(NEB)_and_Zero_Temperatur... ).

Marat


Forum >> NWChem's corner >> QMMM