[Pw_forum] fixing cell symmetry

Lorenzo Paulatto lorenzo.paulatto at impmc.upmc.fr
Mon Jul 11 20:40:09 CEST 2016

Dear Federico,
I'm not sure that allowing a cell with a defect to change volume is the
best way to describe it, but it's up to you to decide. About relaxing the
volume without changing the cell angles, there is one of the cell_dofree
options that should do exactly that (cell_dofree="volume" if I remember
correctly). This option is not the best tested in the code, but it is quite
obvious to check a posteriori if it has worked properly.


On 11 July 2016 at 17:19, Federico Gallino <Federico_Gallino at saes-group.com>

> Dear All,
> a quick question about vc-relax.
> Is it possible to keep the symmetry of the cell during the optimization?
> For example, if you consider a cubic cell and you introduce a defect,
> loosing all the
> symmetry operations, is it possible to use vc-relax in order to see how
> the cubic cell
> will expand or contract due to the defect but still keeping the cubic
> shape?
> Thank you,
> Federico Gallino
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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