On Sun, 2014-08-17 at 02:33 +0000, Sokseiha Muy wrote: > I'm using QE to study the properties of BaF2 which is a cubic > material. I notice that when I used the option 'vc-relax' to optimized > my structure, in the output the volume of the unit cell change as > expected but the lattice parameter is the same for every step.
the lattice parameter is set to its starting value. It is the length of the primitive vectors that changes. Look for the primitive vectors in the output: they are reprinted in various places and formats. P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
