[Pw_forum] Get wrong symmtry
yuminqian at gmail.com
Mon Nov 10 01:25:17 CET 2008
Thanks for your reply ,
But what is the problem is ?
I think there is nothing wrong to do with numerical accuracy , there may be
something wrong with the code itself , could anybody give me a suggestion
to the solution of this problem?
2008/11/10 Michael Mehl <rcjhawk at gmail.com>
> Axel Kohlmeyer wrote:
> > On Sun, 9 Nov 2008, yumin qian wrote:
> > how about not having enough numerical accuracy
> > for the numbers in the z-coordinate?
> > axel.
> That would appear not to be the case. The requirement for P4/nmm
> symmetry is that z for the second atom in a pair be equal to -z (or 1-z)
> for the first atom. That's the case here. Whatever the problem is,
> it's not in the coordinates.
> (See http://cst-www.nrl.navy.mil/lattice/struk/AsCuSiZr.html)
> > YQ> ATOMIC_POSITIONS
> > YQ> La 0.2500000000 0.2500000000 0.1461000000
> > YQ> La 0.7500000000 0.7500000000 0.8539000000
> > YQ> O 0.7500000000 0.2500000000 0.0000000000
> > YQ> O 0.2500000000 0.7500000000 0.0000000000
> > YQ> Fe 0.7500000000 0.2500000000 0.5000000000
> > YQ> Fe 0.2500000000 0.7500000000 0.5000000000
> > YQ> As 0.2500000000 0.2500000000 0.6369000000
> > YQ> As 0.7500000000 0.7500000000 0.3631000000
> Michael Mehl, Naval Research Laboratory, Washington DC.
> Sabbatical Duke University through July 2009.
> Pw_forum mailing list
> Pw_forum at pwscf.org
Sincerely Y. M. Qian
Lab.of Condensed Matter Theory and Materials Computation
Institute of Physics
Chinese Academy of Sciences
Tel: + 8610 8264 9147
E-Mail:yuminqian at gmail.com <E-Mail%3Ayuminqian at gmail.com>
P.O.Box 603 Beijing 100190
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