[Wien] Angle change 94.14 to 107.1 during initializing.

[Peter Blaha]

Maybe.

You can always check the output of   x nn    (case.outputnn), where the 
distances between atoms are listed. Compare it with literature values.


PS: First of all you should make the structure without replacing an 
impurity. This structure can be compared with experimental distances, 
and it already should have CXZ struture (that's why I don't understand 
your comment "it changes into CXZ" ??).

For an "impurity", usually you have to create a supercell (except when 
the original cell is already very big (more than 50 atoms)). And in this 
supercell, you replace one of the atoms by the impurity. And yes, if in 
this operation symmetry is lost, sgroup may change the angle of a 
monoclinic cell. However, you can always check with a structure from nn, 
if the number of symmetry operations in symmetry are the same as from 
sgroupo. Then you do not need to use the modified sgroup structure.


On 6/18/19 4:51 PM, Ramsewak Kashyap wrote:
> Dear wien2k user,
> 
> I have replece one atom as impurity in monoclinic C2/m structure.
> During initialization, structure changed to CXZ which can be due to
> symmetry change but  its gamma=94.41 also change to gamma=107.10. Is
> it acceptable??
> 
> Regards,
> 
> Ramsewak Kashyap
> Saha Institute of Nuclear Physics
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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