[Wien] [SPAM?] AFM calculations of NiO

[Peter Blaha]

$WIENROOT/example_struct_files/coo.struct

Haiming Li schrieb:
> Dear WIEN users,
> 
> I am a fresh user of WIEN just 2 months. I am still not clear about the antiferromagnetic calculations of WIEN.
> 
> Bulk NiO is antiferromagnetic. So I try to calculate it as an example. I have carefully read the UG and former mailist. 
> Mr Blaha recommend for the beginning always to use a regular runsp_lapw calculation (with interchanged 
> spins in case.inst). 
> 
> But I fail to construct the strucrture file and I can’t find the NiO (space group: Fm3m) antiferromagnetic structure file in the
> Mailist or else where. Can someone give me a hand?
> 
> Thank you very much.
> 
>                                                                                                               Haiming Li
>                                     2006-10-13
> 
> --------------
> Haiming Li
> Beijing Synchrotron Radiation Facility
> Institute of High Energy Physics
> Chinese Academy of Sciences
> 19 Yu Quan Lu, 100049 Beijing, P.R. China
> Tel: +86 10 8823 3052 ； +86 135 8190 2824                
> E-mail:lihm at ihep.ac.cn
> 
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> USTC Alumni Email System 
> 
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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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