how to set parameters to make the path searched by NEB method converged ?

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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

  • Marat Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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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://www.nwchem-sw.org/index.php/Release62:Nudged_Elastic_Band_(NEB)_and_Zero_Temperatur... ).

Marat


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