[Pw_forum] cartesian (angstrom) to alat units

[Gisela Bocan]

Hi,
     If I am not mistaken, every coordinate should be in celldm(1) units.
celldm(1) should be in bohr, so, if you have a coordinate X in Ang you
should write X_bohr/celldm(1) (where X_bohr is X converted to bohr).

Hope it helps!
Bye!
Gisela.

On Thu, Oct 25, 2012 at 4:09 PM, Bodiford, Nelli K <
nelli.bodiford at mavs.uta.edu> wrote:

>  Celldm should be in Bohr, that's what I have been using and it works.
> Hope it helps!
>
>
>  On Oct 25, 2012, at 1:54 PM, David Furman wrote:
>
>   Dear Espresso fans,****
>  ** **
>  I would like to make a series of calculations in different lattice
> parameter values.****
>  If I understand correctly, the atomic positions should be in units of the
> lattice parameter "a" (default) in order for them to stay the same for
> every lattice parameter.****
>  ****
>  So, I assume each Cartesian coordinate in Ang should be a fraction of
> lattice parameter: X/a****
>  But, does the lattice parameter should be in bohr (like in celldm(1)) or
> in Ang as well ?****
>  ** **
>  Thank you****
>  * *
>  * *
>  ** **
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