Model System(175 atoms free to move)
Posted: Sun Dec 02, 2012 12:11 pm
I read your paper,Comparison of methods for finding saddle points without knowledge of the final states(2004). I'm very interested in the example 175 atoms free to move(http://theory.cm.utexas.edu/henkelman/r ... chmark.php).
But, in numerical simulation, the dimer method didn't find saddle point.
Can you give me any suggestion about how to choose the initial image and dimer direction,and how to choose convergence parameter and which translation method i should use?
Btw, I will appreciate it if u can give me some code about this example.
Thank you
But, in numerical simulation, the dimer method didn't find saddle point.
Can you give me any suggestion about how to choose the initial image and dimer direction,and how to choose convergence parameter and which translation method i should use?
Btw, I will appreciate it if u can give me some code about this example.
Thank you