[Pw_forum] ibrav and celldm(4)

[Giuseppe Mattioli]

> Dear Paulo, I dont understand what u mean by svn version

the "current (still not released) version" of QE that you can download by 
using the command

svn checkout svn://scm.qe-forge.org/scmrepos/svn/q-e/trunk

previous installation of the apache "subversion" tool (at least it works in a 
linux/unix environment)

Please do not ask this forum for quick responses. Nobody earns money for this 
service to the community...

HTH

Giuseppe


On Tuesday 26 July 2011 09:56:33 Abolore Musari wrote:
> 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
> >
> >
> >
> >
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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00015 - Monterotondo Stazione (RM)          
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