Simulated Annealing
Posted: Sat Dec 03, 2005 11:51 am
Dear friends,
During my MD run, I initially wanted to rise the temperature of my cluster system to about 1700 K. Following the VASP manual, I set TBEG = 300 K , SMASS = 2.0, POTIM = 2.0 and I got it easily. But when I tried to anneal my system to 300 K from this by setting TBEG = 1777 K ( which I got from the OSZICAR file), TEEND = 300 K, I could not do so. Whatever way I try, I always get an increased temperature and not a decreased one. Could you please suggest me what changes I should make in the INCAR file so that I can achieve my desired annealing?
Arijit
During my MD run, I initially wanted to rise the temperature of my cluster system to about 1700 K. Following the VASP manual, I set TBEG = 300 K , SMASS = 2.0, POTIM = 2.0 and I got it easily. But when I tried to anneal my system to 300 K from this by setting TBEG = 1777 K ( which I got from the OSZICAR file), TEEND = 300 K, I could not do so. Whatever way I try, I always get an increased temperature and not a decreased one. Could you please suggest me what changes I should make in the INCAR file so that I can achieve my desired annealing?
Arijit