[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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