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[abinit-forum] Xred Value

From: bond james <champbond1983@gmail.com>
To: forum@abinit.org
Subject: [abinit-forum] Xred Value
Date: Fri, 9 Oct 2009 17:51:45 +0530
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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

[abinit-forum] Xred Value, bond james, 10/09/2009
- Re: [abinit-forum] Xred Value, Josef Zwanziger, 10/09/2009