[Pw_forum] cartesian (angstrom) to alat units

David Furman sirok4 at gmail.com
Thu Oct 25 20:54:24 CEST 2012

Dear Espresso fans,


I would like to make a series of calculations in different lattice parameter

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




-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20121025/0708e847/attachment.html>

More information about the users mailing list