[Wien] spacegroup p31m

[Michael Gurnett]

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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