[Wien] integrated DOS

Yundi Quan quan at ms.physics.ucdavis.edu
Wed Nov 2 05:23:58 CET 2011


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
>
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