[Pw_forum] about the path length in NEB calculations
lfhuang at theory.issp.ac.cn
Wed Mar 25 15:30:25 CET 2009
I wonder why the path length in NEB calculation always increase in the progress of calculations(exemple17 and my
own calculations for other systems), even though the path is a straight line with the two end fixed? How is
the "path" really defined? I would like to appreciate any guide!
L.F.Huang(黄良锋) lfhuang at theory.issp.ac.cn
Add: Research Laboratory for Computational Materials Sciences,
Instutue of Solid State Physics,the Chinese Academy of Sciences,
P.O.Box 1129, Hefei 230031, P.R.China
Web: http://theory.issp.ac.cn (website of our theory group)
http://www.issp.ac.cn (website of our institute)
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