[Pw_forum] Why the calculated equilibrium lattice parameters

[Paolo Giannozzi]

On Nov 14, 2007, at 4:03 , 岩 李 wrote:

> Thanks a lot for your advice. I want to simulate equation of states  
> for cubic CsI.

get the pseudopotentials for Cs and I on pwscf.org and try those first.
Once you have obtained a decent equation of state, you can start to
experiment with different pseudopotentials, different functionals,
different cutoffs/k-points/whatever, better if changing things one at
the time

P.
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222