chenhanghuipwscf at gmail.com
Thu Aug 28 03:52:19 CEST 2008
Dear PWSCF users,
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.
I want to ask why the code does not pick up the value of lattice
constant of z direction which minimizes the strain in the z direction but
just picks up the final value of lattice constant after 50 iterations?
Thank you very much.
Department of Physics
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