VASP 5.2: Does the pressure in MD include ionic kinectic pressure (NkT/V)?
Posted: Mon Jul 23, 2012 10:23 pm
Dear VASP Users,
I am simulating high temperature MD simulation for liquid systems, with ISIF=2. Because this is not well known solid system, I need to run the jobs at few different volumes to get the equilibrium volume. I get the pressure values from these runs and then those are used to fit the equilibrium volume at zero pressure.
But few days ago, I heard that the pressure term obtained in MD of VASP 4.6 does not include the kinetic pressure (NkT/V) from one of my collaborators. Now I wonder if this term is included in VASP 5.2 or not.
The manual does not say anything on this, it just says that the pressure is calculated from the averaged total stress adding the Pulay term. According to my understanding, this means that it does not include the kinetic pressure. Am I correct?
Thanks, H-
I am simulating high temperature MD simulation for liquid systems, with ISIF=2. Because this is not well known solid system, I need to run the jobs at few different volumes to get the equilibrium volume. I get the pressure values from these runs and then those are used to fit the equilibrium volume at zero pressure.
But few days ago, I heard that the pressure term obtained in MD of VASP 4.6 does not include the kinetic pressure (NkT/V) from one of my collaborators. Now I wonder if this term is included in VASP 5.2 or not.
The manual does not say anything on this, it just says that the pressure is calculated from the averaged total stress adding the Pulay term. According to my understanding, this means that it does not include the kinetic pressure. Am I correct?
Thanks, H-