Thanks Paolo! Very clear. I got the point. Best, Giacomo
P.S.: I keep you posted about the status of my application at OCSA... ;) >----Messaggio originale---- >Da: giannozz at democritos.it >Data: 04/12/2011 12.44 >A: "giacsport at libero.it"<giacsport at libero.it>, "PWSCF Forum"<pw_forum at >pwscf. org> >Ogg: Re: [Pw_forum] R: Re: metallic BP? > > >On Dec 4, 2011, at 12:22 , giacsport at libero.it wrote: > >> I only wonder if in this case both people working at OCSA >> and at Tokyo University should specify ibrav=2 > >they should > >> or ibrav=4 (rhombohedral, since angles are 60 deg)... :) > >they shouldn't, because ibrav=4 means "hexagonal lattice": >axis "a" along x, axis "b" at 120 degree with axis "a", axis >"c" orthogonal to the plane formed by axis "a" and "b", as >explained in much detail in the documentation. > >If you really plan to apply to a position at OCSA, you may >prove your ability to complicate simple things by choosing >ibrav=5 or (recent QE versions only) ibrav=-5: this is a >trigonal (rhombohedral) lattice, with 3-fold axis around <001> >(ibrav=5) or <111> (ibrav=-5) > >P. >--- >Paolo Giannozzi, Dept of Chemistry&Physics&Environment, >Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >Phone +39-0432-558216, fax +39-0432-558222 > > > > >