[Wien] struct file vacuum region

[Torsten Andersen]

Vacuum as such does not really exist in Wien2k. What you do to 
compensate for this is to specify a unit cell that includes the vacuum 
you want as empty space between atoms. An example of a simple vacuum 
around a film could be to have 3 layers of matter at the z-positions 
0.4, 0.5, and 0.6. The "vacuum" would then be from -0.6 to 0.4 (adjust 
for RMT). The unit cell would then be stretched along z.

Best regards,
Torsten Andersen.

shahnaz sehati wrote:
> Dear all
> How can I enter size of vacuum region in the input struct file?
> sincerely 
> 
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-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/