[Wien] warning in sgroup

LAKDJA Abdelaziz alakdja at softhome.net
Fri Jul 18 21:23:27 CEST 2003


Dear wien2k Users,
I`a working with GaAs(001)supercell in the zinc-blende structure 
containing 36 inequivalent atoms using wien2k_02.
the structure correspond to a tetregonal one (I-4m2).
my (problem) is a warning in the file case.outputsgroup after executing 
sgroup (init):

------------------ case.outputsgroup ------------------------------
warning: !!! Bravais lattice has changed.

-------------------------------------------------------------------

Bravais lattice: Orthorombic primitive

     a             b            c
 7.81900082    7.81900082   99.51963100
     alpha         beta         gamma
 90.00000000    90.00000000   90.00000000
-------------------////--------------------------------------------

as shown above the Bravais lattice is changed to orthorombic P (Pmm2) 
and it`s conventional cell is different from that of
the tetragonal one.
my question is: can I ignore this warning?
thank`s in advance!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20030718/361597ea/attachment.html


More information about the Wien mailing list