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.
HTH -- Lorenzo Paulatto Written on a virtual keyboard with real fingers On Aug 2, 2017 09:45, <[email protected]> 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. Eleni
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