giannozz at democritos.it
Thu Aug 28 15:14:23 CEST 2008
On Aug 28, 2008, at 3:52 , alan chen wrote:
> I try to relax the z-axis of STO while its x- and y-axis are fixed
> (i.e. relax STO under strain). I use 'vc-relax' and cell_dofree=z.
> The ion-dynamics is 'damp' and cell_dynamics is 'damp-w'. However I
> found that this 'Wentzcovitch Damped Dynamics' always does 50
> iterations and stops. But the strain along the z direction is not
> necessarily the smallest after 50 iterations. Usually the z-strain
> is smallest after some iterations (for example 30 iterations) then
> it goes up.
this behavior is quite typical for damped dynamics that are not
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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