[Pw_forum] R: Re: R: Re: metallic BP?

[giacsport at libero.it]

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
>
>
>
>
>