Dear Friends,
I am a new user of SIESTA.I want to know how to Optimize Geometry of a system
by using SIESTA.I have got a very faint idea about Zmatrix and Constraints.are
those commands deals with Geometry optimization?if so just tell me in few
words,how this thing is done?please help me.
Regard
Dear Neil,
In order to optimize geometry you must use the variable
MD.TypeOfRun CG
The Zmatrix is a way (there are others) to provide the atomic
positions.
The relevant part of the siesta manual is:
http://www.uam.es/departamentos/ciencias/fismateriac/siesta/
manual-2.0/node20.html
Regards,
2 matches
Mail list logo
