Dear Paulo, I dont understand what u mean by svn version and also want to ask that does it mean that l cant use the cell parameters given by Emine if yes pls can u give me another cell parameters l could use. pls i would appreciate ur quick response. Thanks Abolore
On 6/27/11, Paolo Giannozzi <giannozz at democritos.it> wrote: > > On Jun 25, 2011, at 23:39 , Abolore Musari wrote: > >> alpha equal beta equal 90 degree > > beta = 90 ... > >> beta was gotten from reitveld refinement to be 113.81 > > ...or beta = 113.81? > >> i dont know if my celldm(4) which is equal to cos(ab) should >> be cos90 or cos113.81 or tell me the appropriate way to get >> celldm(4)=cos(ab). > > the monoclinic (P? ibrav=12?) lattice can be described with > unique (i.e. orthogonal to a) axis c, b axis at angle gamma /= 90 > with a; or with unique axis b, c axis at angle beta /= 90 with a. > QE uses the former description; apparently you have found > the latter description in the literature, so you have to either > convert the latter into the former, or write down explicitly the > crystal axis, or to use the latest svn version that allows for > the latter description as well (ibrav=-12) > > 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 > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
