"fixing" hand-made struct files [Re: [Wien] Modify thesupercell-structure file!]

[Steven Homolya]

On Wed, 22 Oct 2003 06:00 pm, Jorissen Kevin wrote:
> I have a comment to this :
> sgroup may change the lattice to CXZ (CXY ...).  If you accept its output
> automatically, you take the risk of getting the infamous CXZ-bug ... A
> partial solution could be not to accept the output of sgroup if it suggests
> CXZ and if NAT doesn't change.  If it does, I can still break the
> equivalency in the original lattice, but that may be more difficult to
> implement into your script.
>
> Kevin.
>

Thanks for the note. So far I only worked with simple, f-c and b-c cells. I 
was not aware f the CXZ bug so I surely would have been caught out 
eventually.
Steve

-- 
Steven Homolya
School of Physics and Materials Engineering
Monash University VIC 3800
Australia
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