Dear Siesta Users, I would like to perform a geometry optimization on a gold cluster system I have but I'm not sure if the parameters that are set in my .fdf file are correct.
Also, how would I determine if my system converged? When the runs usually finish and I visualize my system it shows distorted geometry (it takes all the symmetry away from the system). The reason I'm performing a geometry optimization is to use my optimized structure for a molecular dynamic simulation at finite temperatures. Thank you for your help. Attached is a sample of the .fdf file Cordially, Svetlana Gelpi *Graduate Assistant - **Gascón Lab <http://gascon.chem.uconn.edu/>* *University of Connecticut* *SACNAS at UConn liaison* *Graduate Student Senate Chemistry Senator*
au6.fdf
Description: application/vnd.fdf
