[Wien] Regarding supercell

Thu Jul 12 15:57:56 CEST 2018

>
> As was mentioned before, the cell you have is Pmma. If you want a 2x2x2
> supercell, you need to change just one atom and/or break symmetry.
>
> N.B., Ca6+? Unreasonable, it may never converge.
>
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