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/
