Exatly,
As Giuseppe said, the cartesian coordinates of the atoms are written under the
heading ATOMS in the xsf file in angstrom. Therefore it willbe necessary in
your new QE input to change ATOMIC_POSITIONS{crystal} to
ATOMIC_POSITIONS{angstrom}.? Note also that the followings parameters should be
modified accordingly: nat, celldm(1) or CELL_PARAMETERS.
Bertrand
**********************
Bertrand SITAMTZE YOUMBI
Laboratory of Material Sciences
University of Yaound? I-Cameroon
________________________________
De?: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
??: pw_forum at pwscf.org
Envoy? le : Mardi 27 mars 2012 11h53
Objet?: Re: [Pw_forum] Fwd: [xcrysden]:how to get the output structure file as
xyz format
The xsf file (standard xcrysden output) contains cartesian coordinates in
angstrom. If you substitute
by hand Z (numbers) with appropriate atom names you will obtain a xyz file
HTH
Giuseppe
On Monday 26 March 2012 22:01:04 chengyu yang wrote:
> Can some one else help please?
> Thanks.
>
>
> Chengyu Yang
> MMAE, UCF
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