nat = number of atoms in the simulation cell. silicon has two atoms in the (fcc) Wigner-Seitz cell. In a simple cubic (a supercell), nat should be 8.
stefano Luke Thulin wrote: > Hello, > > This may seem silly, but I'm confused as to what exactly the number of > atoms in a unit cell is (nat). For example, the Silicon example says > that nat is only two, yet a diamond structure such as this should have > much more than two atoms per unit cell. Is the definition of nat the > number of basis vectors? > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
