[xcrysden] Anatase primitive cell: Regarding

[Tone Kokalj]

On Tue, 2016-01-19 at 10:37 +0530, Suresh A wrote:
> Dear Gavin Abo and Muthu,
>                                       Thank you for your reply. 
> The two inputs which i have included  refers to anatase primitive
> cell. One input file (first one) gives correct structure in XCRYSDEN
> and the other one is also correct but the atomic positions are in
> relative to crystal coordinates. The XCRYSDEN shows wrong structure
> for second file. 

Typically such problems stem from the following reason: the user and
the program have a different idea of the unit-cell. In particular,
there are two flavors of these problems:

(i) the crystallographic vectors are chosen differently between the
user and the program (in such cases specified Cartesian coordinates do
not give correct structure)

(ii) the crystallographic coordinates refers to different set of
vectors, e.g, primitive vs. conventional (in such cases the specified
crystal coordinates do not give the correct structure)

In your case it is the second problem. You have specified the crystal
coordinates with respect to conventional vectors, but the Quantum
ESPRESSO expects the coordinates wrt primitive vectors (and
consequently also xcrysden interprets the QE input this way).

Best regards, Tone
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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