[Wien] generate-equivalent-positions-using-symmetry-operation

[Tomas Kana]

Dear Amir, 

The matrices for symmetry operations are meant so that 

you multiply the symmetry matrix and the column vector 

of your direct coordinates  and you get a new column vector 

of new coordinates of a point that is symmetrical to the original 

point. Within your unit cell you can use x supercell and 

specify only 1 x 1 x 1 supercell with zero shift and zero vacuum 

(choose P for lattice). 

HTH 

Tomas 



"


Dear Wien2k users

<br>

How can i generate equivalent positions for 
a atom or different atoms using symmetry operation at the end of "case.struct" file?

<br>

Please guide me.

With best,

Amir


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