[Wien] negative position in rstruc.

[Peter Blaha]

Are you using the latest WIEN2k version and also applied the fix mentioned at
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/014608.html

I have no problems with your struct file and   x symmetry.

Am 24.06.2011 08:18, schrieb 水牧 仁一朗:
> Dear Prof. Peter Blaha, and Wien2k users,
> 
> I try to the band structure of LaCoO3.
> 
> I use LaCoO3 structure information as follows.
> Space Group # 167 R-3C
> a=5.44A b= 5.44A c=13.1A
> alpha=beta=90 gamma=120
> atom position
> La (0.25,0.25,0.25)
> Co (0.00,0.00,0.00)
> O (0.1978,0.3022,0.75)
> 
> When I run the command "x symmetry",
> I meet the error " negative position in rstruc."
> Wien2k said that Please report.
> 
> How I overcome this problem ?
> 
> Please tell me.
> 
> Masaichiro Mizumaki
> 
> 
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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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