[Wien] same struct led to different result

[Torsten Andersen]

Dear Kongshi,

why would you expect that? You tell the program that the atoms are to be 
treated as inequivalent atoms by labeling them with different labels. 
You should probably not ignore the output of "symmetry", since by making 
them inequivalent you would lower the symmetry in a valid calculation.

If it still works (does not exit with an error somewhere) with the high 
symmetry imposed, I would say you have a typical GIGO calculation:

GIGO == Garbage In -> Garbage Out

and the result is unpredictable garbage.

What you should do in order to compare the two structures is to repeat 
the calculation taking into account the lowered symmetry due to the 
inequivalent atoms. Then (even for a relatively bad precision) you 
should get fairly identical DOS's without any problems.

Best regards,
Torsten Andersen.

kongshi wrote:
> Dear users:
> 
>        I calculated the same structure file with different atom label, 
> and I get different result. I calculated the struct file with the 
> symmetry is P1. One I labeled part of atoms with number (1,2) the other 
> I labeled all atoms with number (1,2,….,34). When I initialized the 
> case, one (part label) suggested that it has some symmetry, but I didn’t 
> accept its advice. I didn’t change my struct file.
> 
>        So I think these two struct file should get the same result. But 
> the result (such as DOS, bandstruct….) is different.
> 
>        I want to know why. Please help me, thank you ahead.
> 
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> Kongshi
> 
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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/