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
Simulated Annealing
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arijit
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Simulated Annealing
Last edited by arijit on Sat Dec 03, 2005 11:51 am, edited 1 time in total.
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admin
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Simulated Annealing
I suggest to set
TEBEG (not TBEG) and TEEND
SMASS = -1 rescales the ions' velocities according to
T= TEBEG + (TEEND - TEBEG)*NSTEP/NSW
NBLOCK ( the velocities of the ions are rescaled after each NBLOCK steps)
TEBEG (not TBEG) and TEEND
SMASS = -1 rescales the ions' velocities according to
T= TEBEG + (TEEND - TEBEG)*NSTEP/NSW
NBLOCK ( the velocities of the ions are rescaled after each NBLOCK steps)
Last edited by admin on Tue Dec 06, 2005 11:24 am, edited 1 time in total.