[Wien] Interstitial doping

[eagle ying]

Thanks a lot! Now the problem solved. I did not change the nonequivalent
atoms after adding an atom manually, thought it would change atomatically.
After doing this, the symmetry complains no error again. Thanks again for
your kind help!
2014-2-25 下午3:41于 "Stefaan Cottenier" <Stefaan.Cottenier at ugent.be>写道：

>
>            How to do interstitial doping calculations in WIEN2K?there is
>> no introduction in UG and little information in mailinglist.
>>           I tried to do the interstitial doping by adding an atom
>> through structgen, when sgroup, the original symmetry is broken, and the
>> space group turns to be 1p1, and the x symmetry implies:error, negative
>> position in rstruct.
>>
>
> First you decide on the original undoped (super)cell you want to use. Then
> figure out at which coordinates the dopant should be in that cell. Next,
> either insert that position manually (increase the number of inequivalent
> atoms atoms (line 3) by one, and add the entire block with position info
> etc. for the extra atom), or use makestruct_lapw to generate the entire
> (super)cell again from scratch, with the impurity.
>
> sgroup will indeed break the symmetry, that is normal. Accept its
> proposal, and symmetry will not complain afterwards.
>
> Stefaan
>
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