[Pw_forum] Fwd: [xcrysden]:how to get the output structure file as xyz format

[Bertrand SITAMTZE]

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 Yaoundé I-Cameroon



________________________________
 De : Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
À : pw_forum at pwscf.org 
Envoyé 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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