[Pw_forum] Primitive unitcell

[David Furman]

Dear users,

 

I was reading the tutorial "From Wyckoff to Quantum Espresso" (can be found
in google) to make sure how to correctly

write crystal input data. All examples seem to be using the primitive unit
cell atomic positions (rather than the conventional unit cell). Is this
actually so?

 

My question is how can I know the primitive unit cell atomic positions ?

 

I only have conventional unit cell coordinates and 3 cell parameters for a
Pnma (62) crystal.

Also, if I use the primitive unit cell coordinates, what value should I put
to celldm(1)-celldm(3) ? is it the original conventional cell one ?

 

Many thanks,

David Furman

 

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