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TEBEG and translational energy in AIMD simulation

Posted: Sat Dec 23, 2023 6:08 pm
by nidhi_tiwari
Is it possible to simulate a system with a targeted translational energy solely by adjusting the TEBEG value? How does the initial temperature (TEBEG) correlate with the resulting velocities during an AIMD run? Is the formula K.E = (3/2)*k*T valid here?

Re: TEBEG and translational energy in AIMD simulation

Posted: Mon Dec 25, 2023 2:26 pm
by nidhi_tiwari
I asked this question based on the statement found on https://www.vasp.at/wiki/index.php/POSCAR, which suggests that setting initial velocities manually is uncommon because there is a simpler alternative provided through the TEBEG tag.