[Pw_forum] Question regarding celldm input

[Ben Jawdat]

Dear All,

I have a basic question regarding the celldm input that I have been unable
to answer and I was hoping that someone may be able to help me. In the
documentation it says that quantum espresso uses primitive unit cells for
the calculations, and therefore I thought that celldm should also be the
lattice parameter for the primitive unit cell, but in the example provided
on the quantum espresso website the celldm(1) input is 10.2, which is the
conventional unit cell lattice parameter (5.43 Angstroms) in units of Bohr
radii. So my question is: is celldm(1) the conventional unit cell lattice
parameter, or the primitive unit cell lattice parameter?

Thank you all for your time,
Ben
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