how to calculate the internal energy at 0 pressure
Posted: Fri Aug 28, 2009 3:01 am
I started vasp simulation in NVT ensemble, which corresponds to pressure = 0gpa in empirical simulation. But in vasp, the pressure fluctuated and even after using Pulay stress, the pressure could not converge to zero pressure. then how to estimate the internal energy at 0 gpa? could I use mie-gruneisan equation? how to do that? Thanks a lot.
One thing, I found that occasionally, the pressure passes the 0gpa line after adjusting by pulay stress. Could I just read the internal energy at that point to estimate the zero pressure energy? Thanks again.
One thing, I found that occasionally, the pressure passes the 0gpa line after adjusting by pulay stress. Could I just read the internal energy at that point to estimate the zero pressure energy? Thanks again.