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Finite temperature

Posted: Sat May 21, 2011 11:10 pm
by farzaneh
Dear friends,

I want to obtain the energy of a system of silicon atoms at the finite temperature. I don't know how to determine the parameters SMASS and POTIM. Is there any suggestion for me.

Thanks a lot.

Finite temperature

Posted: Thu May 26, 2011 4:52 pm
by admin
you have to do an MD, using TEBEG and TEEND. Please set SMASS=0 and POTIM=1 if you don't know how to set it for your system or can't find any hint from the literature (I am sure there are VASP MD-calculations on Si or similar systems)