[Wien] primitive orthorhombic to triclinic

[krutibas panda]

Dear Wien2k Users,

I have problem with symmetry. My compound is primitive orthorhombic 
(a=b=g=90 Degrees). I am trying to calculate the energy with small 
deformations in my unit cell. I have 8 atoms per unit cell.

For a pure shear my alpha (a) value changes and hence one would expect the 
resulting structure to be monoclinic (b=g=90 # a). But  with wien2k i end up 
with a triclinic symmetry with just 2 atoms in the unit cell.  Dont know why 
!!

Is there anything wrong with xsymmetry. Moreover is there a way i can force 
my structure to be a monoclinic one.  I have 2 non-equivalent atoms in my 
primitive orthorhombic unit cell and after i run symmetry it generates 8 
atoms per unit cell(for a undeformed cell). I am wondering why after 
deformation i end up with just 2 atoms in the unit cell.

Anyone knows how to get around this problem.

thanks in advance

krutibas
graduate student
University of Utah

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