No subject

<br>
<br>
XCrySDen can build simple {N}x{M}x{K} type of supercells.<br>
To correctly extract the atoms within the supercell do the following:<br>
<br>
1. generate the supercell via menu: Modify--&gt;Number of units drawn<br>
<br>
2. change unit of repetition to translational asymmetric unit via menu<br>
Display--&gt;Unit of repetition ...--&gt;Translation asymmetric unit<br>
<br>
3, save the XSF file via: File--&gt;Save XSF structure<br>
<br>
Then in the so generated file the atoms within the supercell are printed<br=
>
in the &quot;ATOMS&quot; section.<br>
<br>
<br>
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.<br>
I will really appreciate any comment that will help me resolve this.<br>
Thank you all.<br>
<br>
<br>
Akemu Rita<br>
UNIBEN<br>
Nigeria.<br>
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End of XCrySDen Digest, Vol 76, Issue 1<br>
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