[Wien] Convert fro hexagonal to ....

[swati chaudhury]

Hi,
      You can use the software Cryscon for this structural conversion.
  Wish you good luck
  Swati

Rocquefelte <Xavier.Rocquefelte at cnrs-imn.fr> wrote:
  Dear Mahdisa,

This question is not a Wien2k question. 
You should convert your structure first (by hand or using an external program) and then use the converted structure in Wien2k.

Be careful when you will convert your hexagonal structure to monoclinic one (SG#12). In fact, Wien2k propose to use only one setting (B2/m).
So you have to use this setting and not another one. 

Regards

Xavier





MAHDI SALMANI HIRMAND a écrit :             Dear Wien2k users and Prof. Blaha, 
    
  In Wien2k , How can I convert Positions of an atom and lattice parameters from hexagonal structure to centered monoclinic( symmetry C2/m, Lattice #12 in the International Crystallography tables), and base-centered orthorhombic(symmetry Cmcm, Lattice #63 in the International Tables) structures. 
    
  Your's 
  Mahdisa 
   



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