Thanks for your help. I have another question. When I changed the z and x-axis because of the tilted octahedral, I specified two axises which are not orthogonal to each other. As a result, I got a message <div>"new x and z axes are not orthogonal for atom 2</div>
<div>angle: 87.7509075468577 degrees<br> small non-orthogonality corrected". </div><div>How did the program correct the non-orthogonality. And where can I find the new axis?</div><div><br></div><div><br></div>
<div>Yundi <div><br><div class="gmail_quote">On Tue, Nov 1, 2011 at 2:40 AM, Stefaan Cottenier <span dir="ltr"><<a href="mailto:Stefaan.Cottenier@ugent.be">Stefaan.Cottenier@ugent.be</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div class="im"><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Is there a tool for finding out the integrated DOS?<br>
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Yes. The file case.outputt contains the DOS (as does case.dos*), and in a second column for each requested situation the integrated DOS as well.<br>
<br>
Stefaan<br>
<br>
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