[Wien] spacegroup p31m

[Peter Blaha]

You have some local rotation matrices, thus "z" points sometimes into
the x direction,....

> No. all axis are correct. Here is the struct file. Maybe something else is
> wrong
> 
> Michael
> 
> ----- Original Message ----- From: "Stefaan Cottenier"
> <Stefaan.Cottenier at fys.kuleuven.be>
> To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
> Sent: Thursday, September 08, 2005 12:50 PM
> Subject: Re: [Wien] spacegroup p31m
> 
> 
> 
> > I have a unit cell (slab with vacuum) that is spacegroup 157 p31m.
> > All the atoms when viewed look ok, but when I look at the forces on
> > the atoms from within analyse it apears that a number of the z
> > positions are locked due to symmetry (forces show 0.0000). How can
> > this be true? If I look at the space group all z positions should be
> > free. What could the possible reasons for this be.
> 
> The only guess I can make with this information: didn't sgroup swap e.g.
> your b and c? You think you are looking at z-coordinates, but actually
> they are y-coordinates.
> 
> Stefaan
> 
> 
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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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