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
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farzaneh
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Finite temperature
Last edited by farzaneh on Sat May 21, 2011 11:10 pm, edited 1 time in total.
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admin
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Finite temperature
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)
Last edited by admin on Thu May 26, 2011 4:52 pm, edited 1 time in total.