[xcrysden] XCrySDen Digest, Vol 76, Issue 1

[Muthu V]

Hello Akemu Rita

i can not understand  what is your ultimate question. make clear on it. as
far as i know your method correct,. by this way i have created super-cells
for my systems in past. so make your question clear.

In Atom section all atomic coordinates are printed in crystal coordinates
not in fractional. you can convert it in easy manner.




*------------------------------------*
*Muthu.V  Madurai Kamaraj Universit**y*

*------------------------------------*


On Thu, May 1, 2014 at 11:05 AM, <xcrysden-request at democritos.it> wrote:

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> Today's Topics:
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>    1. Building a supercell (Omamuyovwi Akemu)
>
>
> ----------------------------------------------------------------------
>
> 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>
> Message-ID:
>         <1398866317.8680.YahooMailNeo at web121805.mail.ne1.yahoo.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> 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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