[Pw_forum] Primitive unitcell

David Furman sirok4 at gmail.com
Tue Oct 30 23:26:34 CET 2012

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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