You are thinking to the so-called "conventional" (simple cubic) cell, but QE uses the "primitive" (smallest) cell
Paolo On Thu, Mar 14, 2019 at 7:17 PM yasmin kani <[email protected]> wrote: > I can't understand the concept ibrav used in QE. because ibrav=2 defines > fcc lattice. In fcc there are four atoms per unit cell but we give nat=2. > why? > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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