[xcrysden] Building a supercell

[Pascal BOULET]

Hello,

yes it works: following your suggestions I managed to create a 2x2x1 structure. Near the end of the XSF file there is the section "ATOMS" that contains the cartesian coordinates of the atoms.

Pascal


> ----------------------------------------------------------------------
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> Message: 1
> Date: Wed, 30 Apr 2014 06:58:37 -0700 (PDT)
> From: Omamuyovwi Akemu <omamuyovwiakemu at yahoo.com>
> Subject: [xcrysden] Building a supercell
> To: "xcrysden at democritos.it" <xcrysden at democritos.it>
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> 	<1398866317.8680.YahooMailNeo at web121805.mail.ne1.yahoo.com>
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> 
> Dear Xcrysden User,
> 
> I have searched through the archives on how to use xcrysden to build a supercell.? 
> 
> From my search, It is possible based on some comments I got like:
> 
> 
> XCrySDen can build simple {N}x{M}x{K} type of supercells.
> To correctly extract the atoms within the supercell do the following:
> 
> 1. generate the supercell via menu: Modify-->Number of units drawn
> 
> 2. change unit of repetition to translational asymmetric unit via menu
> Display-->Unit of repetition ...-->Translation asymmetric unit
> 
> 3, save the XSF file via: File-->Save XSF structure
> 
> Then in the so generated file the atoms within the supercell are printed
> in the "ATOMS" section.
> 
> 
> However I have not been able to apply my findings to my work. I used cygwin as a platform for QE calculations and I have xcrysden installed.
> I will really appreciate any comment that will help me resolve this.
> Thank you all.
> 
> 
> Akemu Rita
> UNIBEN
> Nigeria.
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>-----------------
Pascal Boulet
Aix-Marseille University 
MADIREL Laboratory
Avenue Normandie-Niemen
13397 Marseille Cedex 20
Email: pascal.boulet at univ-amu.fr
Tel. +33 413 55 18 10
Fax  +33 413 55 18 50