[QE-users] Primitive and conventional unit cell

[Carina Backtorp]

Dear All,


I have seen many times in different papers that people use a conventional unit cell instead of the primitive unit cell when they do calculations.

This means that they commonly use a structure with many more atoms than required for a primitive unit cell.

I realize that there may be a symmetry difference between the conventional unit cell compared to the primitive.

As people do in this way, which require much more computational efforts that should be of importance.


I wonder if someone might explain to me why I should not use a primitive unit cell.

Will using a primitive unit cell give the wrong result? Will the calculated structure be wrong?

I would be very grateful, if you could help me understanding the thinking about the computational technique regarding this.



Kind regards,

Carina
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