[Pw_forum] Error in User Guide - ibrav
tone.kokalj at ijs.si
Fri Mar 20 13:14:51 CET 2009
On Fri, 2009-03-20 at 09:02 -0300, also at if.ufrj.br wrote:
> Hi, Lex,
> When I specify the atomic positions in terms of the crystal basis vectors
> I get the wrong distribution of atoms (as seen e.g. in xcrysden).
Make sure you are using the latest version of it, because some of the
centered lattices have been adospted and old version of xcrysden will
not be syncronised with pwscf.
> But if I
> consider the basis vectors to be those I have pointed out the
> configuration is OK.
PS: recently there have been several emails on this forum about the centered lattices, and
according to my understanding, the source of trouble is the choice of the lattice vectors,
which as pointed out by Paolo yesterday is not unique. If one has data corresponding to the
choice that is different to that used in the pwscf, the solution is a pencil + sheet-of-paper:
one has to draw the two settings of the crystal axis so as to understand what to "swap".
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
(tel: +386-1-477-3523 // fax:+386-1-477-3822)
Please, if possible, avoid sending me Word or PowerPoint attachments.
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