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 "new x and z axes are not orthogonal for atom 2 angle: 87.7509075468577 degrees small non-orthogonality corrected". How did the program correct the non-orthogonality. And where can I find the new axis?
Yundi On Tue, Nov 1, 2011 at 2:40 AM, Stefaan Cottenier < Stefaan.Cottenier at ugent.be> wrote: > > Is there a tool for finding out the integrated DOS? >> > > 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. > > Stefaan > > ______________________________**_________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111101/0041ed3e/attachment.htm>