[Pw_forum] xcrysden shows only primitive structure for output of QE

[Tone Kokalj]

On Sat, 2014-11-22 at 20:40 -0800, James Lee wrote:
> Hi 
> When I use ibrav=0 and conventional cell coordinates, xcrysden shows conventional cell for vc-relax
> output, and everything is ok.

When ibrav=0, xcrysden shows the lattice as specified by
CELL_PARAMETERS ...

> when I use ibrav=2, xcrysden can show both primitive and conventional cell
> for input file, but for its vc-relax output, xcrysden only shows optimized primitive cell. 

This is correct. For output, xcrysden relies only on the data stored in
the output file. Because only the primitive vectors are printed in the
output, xcrysden shows only primitive lattice.

If you want to see also the conventional lattice then transform pw.x
output file to XSF file (using pwo2xsf.sh filter) and then supplement
the XSF file with the corresponding convetional vectors, specified by
the CONVVEC card (see: http://www.xcrysden.org/doc/XSF.html#__toc__4 )

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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