<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Gavin<div class=""><br class=""></div><div class="">Thanks for your reply. I think that it will be easier to edit the xsf file. Thanks a lot!</div><div class=""><br class=""></div><div class="">Best</div><div class=""><br class=""></div><div class="">Juanjo</div><div class=""><br class=""><div class="">
<div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div class="">Juan J. Meléndez Martínez</div><div class="">Departamento de Física</div><div class="">Universidad de Extremadura</div><div class="">Avda. de Elvas, s/n 06006 Badajoz </div><div class="">Teléfono: 924 28 96 55</div><div class="">Fax: 924 28 96 51</div><div class="">Email: <a href="mailto:melendez@unex.es" class="">melendez@unex.es</a></div><div class="">Web: <span style="color: rgb(0, 102, 33); font-family: arial, sans-serif; line-height: 16px; white-space: nowrap; background-color: rgb(255, 255, 255);" class=""><a href="http://materiales.unex.es/miembros/personal/jj-" class="">materiales.unex.es/miembros/personal/jj-</a></span><b style="color: rgb(0, 102, 33); font-family: arial, sans-serif; line-height: 16px; white-space: nowrap;" class="">melendez</b><span style="color: rgb(0, 102, 33); font-family: arial, sans-serif; line-height: 16px; white-space: nowrap; background-color: rgb(255, 255, 255);" class="">/Index.html</span></div></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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<div><br class=""><blockquote type="cite" class=""><div class="">El 24 abr 2021, a las 18:44, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu" class="">gsabo@crimson.ua.edu</a>> escribió:</div><br class="Apple-interchange-newline"><div class=""><div class="">If I recall correctly, while viewing a unit cell in xcrysden, there is <br class="">option that can be selected that can repeat the unit cell in different <br class="">directions so that it looks like a supercell. It only worked view only <br class="">and could not edit and save the structure. What you describe is similar <br class="">to that, so the behavior you describe sounds normal for xcrysden but <br class="">others in the mailing list may correct me if I'm wrong about that.<br class=""><br class="">If you want xcryden to show the supercell instead of unit cell, you most <br class="">likely have to go back to your DFT program and change it there from a <br class="">unit cell to a supercell. For example, if you were using WEIN2k, you <br class="">would have to change case.struct file.<br class=""><br class="">As described at<br class=""><br class=""><a href="http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html" class="">http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html</a><br class=""><br class="">WIEN2k has a "supercell" or "structeditor" program that can take the <br class="">unit cell and duplicate it in multiple directions to have a supercell.<br class=""><br class="">If you feel it is not necessary for you to have the supercell in the DFT <br class="">calculation, either rerun the charge density calculation on the unit <br class="">cell to get the view as you described or you could look into modifying <br class="">the case.xsf file by hand. The XSF format is described at:<br class=""><br class="">http://www.xcrysden.org/doc/XSF.html<br class=""><br class="">On 4/23/2021 9:02 AM, Juan Jose Melendez Martinez wrote:<br class=""><blockquote type="cite" class="">Dear all<br class=""><br class="">I have generated a supercell by expanding a single unit cell along each crystal axis; xcrysden behaves very nicely for this. I can also expand a 3D grid defined for the unit cell to the whole supercell, and then I can see the charge distribution within the latter, for instance. Once I got the grid (say the charge density) in the whole supercell, I saved it via the "Save Grid" command. And then I found a couple of issues:<br class=""><br class="">1) The xsf file saved from the previous procedure contains the atoms in the supercell. However, when I load the file, I get the unit cell, not the supercell that I expected.<br class=""><br class="">2) I realized that the grid was saved for the unit cell only, not for the whole supercell. I can expand the grid again, but I cannot use it to compute charge differences, for instance.<br class=""><br class="">Did any of you experience something like this before? Any help, please?<br class=""><br class="">Thanks very much in advance.<br class=""><br class="">Juanjo<br class=""><br class="">Juan J. Meléndez<br class="">Department of Physics<br class="">University of Extremadura<br class="">Badajoz (Spain)<br class=""></blockquote>_______________________________________________<br class="">XCrySDen mailing list<br class="">XCrySDen@democritos.it<br class="">http://www.democritos.it/mailman/listinfo/xcrysden<br class=""></div></div></blockquote></div><br class=""></div></body></html>