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

[elchatz at auth.gr]

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.

Eleni