[Pw_forum] Re%3A Relax keeping orthogonality&In-Reply-To=<CAG%2BGtJdcGvTsy3XytO1Oq2Gnrj6OWi0nWZVqh%2B6z%3DToB%2Bmxxvg%40mail.gmail.com>

Lorenzo Paulatto lorenzo.paulatto at impmc.upmc.fr
Wed Aug 2 16:24:54 CEST 2017

Well, if all you want to do is change the volume of the cell, keeping the
shape constant you are basically changing celldm(1), aka alat. A
single-parameter minimization can easily be done by hand: compute a few
values in a +/-5% of where you thin the minimum would be and fit the energy
with a parabola.


Lorenzo Paulatto
Written on a virtual keyboard with real fingers

On Aug 2, 2017 09:45, <elchatz at auth.gr> wrote:

Hello Lorenzo,

Are you sure this works for all Bravais lattice types?

Because I am getting the following error:

     task #        24
     from cell_dofree : error #         1
     Isotropic expansion is only allowed for ibrav=1; i.e. for simple cubic


Also, my system is 2D, so I was already using the 2Dxy option of
cell_dofree. Any suggestions?

Thank you.

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