[Wien] reg: supercell calculation

Swetarekha Ram swetarekharam at gmail.com
Thu Feb 21 10:22:50 CET 2013


Dear users,

     I am doing the super-cell calculation for the first time.

Is it possible to create the super-cell of having the same space group
as the parent structure.

Suppose, I have the crystal structure of tetragonal symmetry.

When I am creating the super-cell of 2*1*1 or 2*2*1, it is changing
the space group tetragonal to the monoclinic type  (P-P)

In this case if I want my symmetry to be same (Tetragonal) in the
super-cell, Is it possible to do in Wien2k.

If, it is possible, then what should I do for the same.


Thanking you.

-- 
Swetarekha Ram,
Research Scholar,


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