[Wien] afm calcualtions

[zhchwsd@163.com]

Peter Blaha,
   Many thanks for your answer to my question.
  the attachement is the Structure of Sn14Cu2O32, and the supergroup is identical as the structure file.
  can you point to me where my error is? 
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Are you sure, the compound is a "real" antiferromagnet ?

This means you have a 2 Fe (Cu) atoms, which are chemically equivalent
and have the same crystallographic site. Only when magnetism is
considered, the equivalent positions split into two different ones.

In the runsp  calculation these two atoms must have EXACTLY identical
charges and opposite spins.

How did you create case.inclmcopy ? (x afminput) ? Did you have a
"high-symmetry file" ? Eventually, this file is not correct.

zhchwsd at 163.com schrieb:
> Dear all wienusers:
> 
>    when I calculated the struct Sn14Fe2O32, runsp_lapw performs very 
> well. however, when i run runafm_lapw, the process show ghost band. if 
> run runafm_lapw -in1new 2, the problem always exit.
> 
>   how can i resulst this problem.
> 
>   thank in advance for all suggestions.
> 
>  
> 
>  chang-wen zhang
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