[Pw_forum] Equation of state with PW.x

[Lorenzo Paulatto]

On Fri, Jun 8, 2012 at 9:17 AM, David Furman <sirok4 at gmail.com> wrote:

> Do I have to change the given initial xyz coordinates in atom_positions
> AND the celldm() , or just change the celldm() accordingly to the
> compression and pw.x will do the proper changes to the positions of the
> atoms ?
>
> **
>
> **
>

Dear David,
it depends on how you have specified the atomic positions. If you have used
alat (=celldm(1)) units (which is the default) or crystal base units then
the atomic position will scale automatically. If you have used Angstrom or
Bohr unis, than you will have to rescale them by hand (or convert them to
alat units).

bests

-- 
Lorenzo Paulatto IdR @ IMPMC/CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120608/888f6845/attachment.html>