[Pw_forum] cartesian (angstrom) to alat units

[David Furman]

Dear Espresso fans,

 

I would like to make a series of calculations in different lattice parameter
values. 

If I understand correctly, the atomic positions should be in units of the
lattice parameter "a" (default) in order for them to stay the same for every
lattice parameter.

So, I assume each Cartesian coordinate in Ang should be a fraction of
lattice parameter: X/a

But, does the lattice parameter should be in bohr (like in celldm(1)) or in
Ang as well ?

 

Thank you

 

 

 

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