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[Josef Zwanziger <jzwanzig@gmail.com>]

xred is the same as fractional coordinates. If you are inputting only
the asymmetric unit, then you need:

natom (# of atoms in unit cell)
natrd (# of atoms in asymmetric unit)
spgroup (+sporig+spgaxor if needed, see space group help file)
brvltt -1 if you need abinit to find the (non-conventional) primitive unit 
cell
acell, angdeg


Josef W. Zwanziger
Professor of Chemistry
Canada Research Chair in NMR Studies of Materials
Director, Nuclear Magnetic Resonance Research Resource (NMR-3)
Dalhousie University
Halifax, NS B3H 4J3 Canada
tel: +1 (902) 494-1960
fax: +1 (902) 494-1867
web: http://jwz.chem.dal.ca
jzwanzig@gmail.com, jzwanzig@dal.ca



On Fri, Oct 9, 2009 at 9:21 AM, bond james <champbond1983@gmail.com> wrote:
> Hi 2 all,
> I want to know that Xred (atomic positions in Reduced Co ordinates) is the
> same as called fractional co-ordinates ??? And is it the same which is
> called crystal in PWcf ??
>  Means sir, if i will make a crystal with (like BaTiO3)
> acell  7.2 7.2 7.2  (in bhor)
>  angdeg  90 90 90 (let us suppose)
>  xred
> (Ba) 0 0 0
>  (Ti) 0.5 0.5 0.5
> (O)   0.5 0 0
>  (O) 0 0.0 0.5
>  (O) 0 0.5 0
>  will this type of input file for describing structure, will genrate other
> atoms also using the symmetry ??  or is there any parameter so that
> symmetrical atoms can be generated with fractional co-ordinates ??
>
> Thanks,
> Dev
> University of Delhi
>
>