> Hello SIESTA users.
> I want to optimize the lattice parameters of a tetragonal structure
> (TiO2) i.e. a and c/a ratio.
> I know SIESTA can optimize it, but I want to do it manually i.e. total
> energy vs a and c/a.
> I want to follow the following steps.
>
> 1. First optimized a for fix
Dear Mic:
I don't quite understand how you put it, and your attached .ppt
does not make it simple, either. To my opinion it is easier -
sorry for advertizing one my old publication not related to
TiO2, but it contains several figures which explain the search
of minimum, by hand, of a function of tw
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