<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt"><div style="" class="">Dear Xcrysden User,</div><div style="" class=""><br style="" class=""></div><div class="" style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal">I have searched through the archives on how to use xcrysden to build a supercell. <br style="" class=""></div><div class="" style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal">From my search, It is possible based on some comments I got like:<br style="" class=""></div><pre style="" class=""><br>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.<br><br><br> <span style="font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif;">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></span></pre><div class="" style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal"><br style="" class=""></div></div></body></html>