[Pw_forum] xyz format

[Lorenzo Paulatto]

On Sun, July 27, 2008 13:31, ali kazempoor wrote:
>  Dear all
>  Is any script in espresso that convert  the input/output file to xyz
>  format?

Dear ali,
as far as I know there is no such a script. All you have to do is multiply
the crystal coordinates by the basis vector, which are printed at the
beginning of the calculation, (and eventually by alat, if you want the
absolute position in bohr units).

When the atoms are moved the new positions are printed using the same
format as was specified in input. You can change this behavior by
modifying a few lines in "PW/output_tau.f90", it is really easy, and
recompiling.

regards

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/



----------------------------------------------------------------
  SISSA Webmail https://webmail.sissa.it/
  Powered by SquirrelMail http://www.squirrelmail.org/