This thread is locked.Only browsing is available.
Top Page > Browsing
Transition state search on OpenMX
Date: 2006/10/02 01:05
Name: Dung Tien   <>

Dear Author and OpenMX!
OpenMX is one of fastest ab-initio code with many features, but when we use it to study adsorption and mechanism reactions, we can't find TS.
Please help us to solve this problem
Best regard!
Dung Tien Nguyen
Page: [1]

Re: Transition state search on OpenMX ( No.1 )
Date: 2006/10/03 23:21
Name: T.Ozaki


Current OpenMX does not have such capability.
One possible way to seach TS is to use a nudged elastic band (NEB) method
(CPL 139, 375(1987)). Then, the total energy and forces calculated by
OpenMX can be used as the input parameters in the NEB method.
If you like programing, it is not so difficult to implement it as
a stand-alone code and make use of the OpenMX output as the input.


Re: Transition state search on OpenMX ( No.2 )
Date: 2006/10/04 11:10
Name: Dung Tien  <>

Dear Dr. T.Ozaki
Please help me the code NEB and how to use it with output OpenMX! We need a TS search, it's very important to study PES!
Specially, we want to use with OpenMX, because OpenMX is very effective on my works!
I'm sorry for your time!
Best regards!
Dung Tien Nguyen, Hanoi University of Education Vietnam

Page: [1]