[ase-users] Optimization - fmax in NEB

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----- Reply message -----
From: "Sungsik Kim" <sungsik312 at gmail.com>
To: "Marcin Dulak" <Marcin.Dulak at fysik.dtu.dk>
Cc: "ase-users" <ase-users at listserv.fysik.dtu.dk>
Subject: [ase-users] Optimization - fmax in NEB
Date: Sun, Mar 31, 2013 8:51 PM
Hello, This is Sungsik. Thank you for your help last time. I got correct NEB images now. I have a question about fmax in optimaztion.
 I need activation barrier for dissociative adsorption of methane on platinum. I already get surface potential energy with fmax 0.05 which is default by DACAPO. 
However, in getting the activation barrier with DACAPO calculator with fmax=0.05, Calculation has not been completed even though I run it over 10days. And my computer looks like being exploded after 30000th calculation.
 I ran it by NEB with EMT calculator with different fmax in NEB code. Even though surface potential energy is a little different, but I got the same activation  
energy in different fmax value such as 0.5 , 0.1, and 0.05 in optimize in NEB. It is okay to use fmax value. 0.5 in optimazation in NEB to get activation barrier ? I would like to know if this affects activation barrier too much?
 Thank you for your time. Sincerely Sungsik
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