local minimum energy
Posted: Mon Mar 04, 2013 3:11 am
I have a question about the structure relaxation:
usually using the IBRON=1/2, the algrithm will try to optimize the atom position and get to the global/system minimum energy. However i am thinking whether there is a way to find a local minimum energy. WHich means that the structure relaxation may stop at some energy valley, but not the minimum system energy.
thanks
usually using the IBRON=1/2, the algrithm will try to optimize the atom position and get to the global/system minimum energy. However i am thinking whether there is a way to find a local minimum energy. WHich means that the structure relaxation may stop at some energy valley, but not the minimum system energy.
thanks