[Wien] x symmetry information

Peter Blaha pblaha at theochem.tuwien.ac.at
Tue Jul 28 10:39:09 CEST 2009


No, everything is ok. (This is just an information of an internal trick
we use for monoclinic symmetry)

Aaron schrieb:
> Dear Wien2k developers and users:
> 
>     There is a message in the stage of 'x symmetry' while initializing 
> calculation, which I didn't meet before. It says:   alpha(3) .lt. 88.0; 
> reset to 90.1
>     Does it mean one angle of the basis vectors of unit cell has been 
> changed? I want to know if the message means there is some abnormal with 
> my structure.
>     Any explanation will be appreciated.
> 
> Best regards,
> Aaron
> 
> 
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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