[Wien] [WIEN]how to mark the vacancy atom in struct file?

[Peter Blaha]

a) Fort total energies do NOT use a "vacancy atom". It is better to simply 
remove the vacant atom and let the palne waves do their job.

b) For "analysis" (like vacancy DOS) it may sometimes be usefull.During 
init_lapw set Z=1; after init_lapw edit the struct file and case.in2. 
Reduce Z to zero and reduce NE by one electron.

 > Dear wien users:
>   I am trying to do vacancy caculation. But i don't know how to mark the vacancy position in struct file. I try to mark it as a Z=0 atom, but keep its position coordinators,then lstart program always run error. However, if i don't mark it in the struct file, I don't know how to caculate the vacancy DOS.
>   Hope experienced user help me sovle this tiny problem.
>   Thank you. 
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                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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