[Wien] Is there any effect on the calculation results for different substitution sites?

[Torsten Andersen]

This depends on what you mean... but to supplement Stefaans comment, I 
can say that if the physics stay the same (a unitary transformation 
exist that can transform one of these sites into another), then you can 
use the "different" sites to check if the calculation is accurate 
enough, since the DOS, etc. should not change. Using one or another 
supercell for the "same" calculation should not change anything unless 
//calculation is incorrect//program is wrong//accuracy is not high 
enough (RMT*kmax, k-points, GMAX, U)//maybe other reasons as well...

Best regards,
Torsten Andersen.

panzhijun2002 wrote:
> Hi,all users of WIEN2k:
>    Firstly, I construct a supercell(2*2*2) for CoSi.Then substitute one Si atom with one Al atom.I want to konw whether the different substitution site of Al atom has effect on the calculation results such as total energy, DOS,and bandstructure.Anybody has experience about this issue? Thank you in advance.
> 
>                Pan Zhijun 

-- 
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/