[Pw_forum] cartesian (angstrom) to alat units

Bodiford, Nelli K nelli.bodiford at mavs.uta.edu
Thu Oct 25 21:09:33 CEST 2012

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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