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.
how to calculate the internal energy at 0 pressure
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lqzhang
how to calculate the internal energy at 0 pressure
Last edited by lqzhang on Fri Aug 28, 2009 3:01 am, edited 1 time in total.
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how to calculate the internal energy at 0 pressure
yes
Last edited by admin on Mon Oct 12, 2009 2:03 pm, edited 1 time in total.