Dear Seyed!<div> The relaxation of cell is breaking the symmetry, this error message shows that. For example, if you use surface unit cell as hexagonal and try to relax the 'x' and 'y' direction of the cell, then it will give the error message because the cell vector is not orthogonal and the direction of relaxation of your cell is is independent in 'x' and 'y' direction. So if you want to get to rid of this error message then the direction of relaxation should be in the direction of unit cell vector. The relaxation process should not break the symmetry of the system. Hope it helps. Feel free to ask further if you have any doubts.</div>
<div><br><div class="gmail_quote">On Tue, May 24, 2011 at 11:35 AM, Seyed Mojtaba Rezaei Sani <span dir="ltr"><<a href="mailto:s.m.rezaeisani@gmail.com">s.m.rezaeisani@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
Dear all<br><br>My vc-relax opt, although I set <tt>cell dynamics='damp-w',</tt>ends with this error :<br clear="all"><pre>> from checkallsym : error # 2<br>> not orthogonal operation<br></pre>Is there any suggestion for solving that?<br>
(If anyone thinks about using nonsymmetric cell, I will send my input file and will be grateful to learn how it can be)<br><br>Thanks<br>-- <br><span style="color:rgb(102, 102, 102)"><span></span><span></span><a></a>==========================================</span><br style="color:rgb(102, 102, 102)">
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<div><font color="#888888">
<span style="color:rgb(102, 102, 102)">Seyed Mojtaba Rezaei Sani</span><br style="color:rgb(102, 102, 102)"><span style="color:rgb(102, 102, 102)">Computational Condensed Matter Research Lab</span><br style="color:rgb(102, 102, 102)">
<span style="color:rgb(102, 102, 102)">Physics
Department, Isfahan University of Technology</span><br style="color:rgb(102, 102, 102)"><span style="color:rgb(102, 102, 102)">84156-83111 Isfahan,
Iran</span><br style="color:rgb(102, 102, 102)"><span style="color:rgb(102, 102, 102)">Tel Lab: +98 311 391 3731 <br><a href="mailto:s.rezaeisani@ph.iut.ac.ir" target="_blank">s.rezaeisani@ph.iut.ac.ir</a><br style="color:rgb(102, 102, 102)">
</span><span style="background-color:rgb(255, 255, 255);color:rgb(102, 102, 102)">===========================================</span><br></font></div><br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Regards,<br>MOHNISH,<br>-----------------------------------------------------------------<br>Mohnish Pandey<br>Y6927262,5th Year dual degree student,<br>Department of Chemical Engineering,<br>
IIT KANPUR, UP, INDIA<br>-----------------------------------------------------------------<br>
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