Dear Users,
Which item of OUTCAR should be considered to take into account the total potential energy in AIMD (Ab-initio MD) calculations with thermostat set?
I set Nose-Hoover thermostat, and I thought that "Total potential energy = TOTEN(normally, potential energy) + ES(potential E from thermostat)".
Am I right?
contribution of thermostat energy
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support_vasp
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Re: contribution of thermostat energy
Hi,
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VASP