[Pw_forum] Equation of state with PW.x

[Paolo Giannozzi]

On Jun 8, 2012, at 9:17 , David Furman wrote:

> I'm trying to calculate the equation of state of Europium oxide
>
which structure? If it is a simple cubic structure, just calculate
E(V) for various values of the lattice parameter a=celldm(1);
if it is cubic but atomic positions are not fixed by symmetry,
you should perform a structural optimization ("relax") at each V;
if it is noncubic, the simplest procedure is to perform a variable-cell
optimization ("vc-relax") at fixed volume (cell_dofree="shape") at
each V.

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