[Wien] spacegroup p31m

[Stefaan Cottenier]

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

OK, I thought you were looking at the :FGL forces, which is in the
global axis system, such that "z" is always the c-direction from
case.struct. But apparantly you were looking at the :FOR forces, which
are given in the local axis systems ?

Stefaan

> 
> > 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
> > 
> > 
> > Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm
> > 
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > 
> > 
> 
> 
>                                       P.Blaha
> --------------------------------------------------------------------------
> 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/
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> 


-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
Celestijnenlaan 200 D
B-3001 Leuven (Belgium)

tel: + 32 16 32 71 45
fax: + 32 16 32 79 85
e-mail: stefaan.cottenier at fys.kuleuven.ac.be


Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm