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

[James Lee]

Dear Tone, and developers of QE:

Thanks for the reply. 
however, it will be interesting that the next versions of QE provide the conventional 
cell output in conjunction with the primitive one.
In some cases (for example vc-relax command ) it is possible that the optimized primitive cell changes drastically.
For some users (such as me) transforming non-standard primitives to conventional is a hard job.


> -----Original Message-----
> From: tone.kokalj at ijs.si
> Sent: Thu, 27 Nov 2014 09:37:20 +0100
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] xcrysden shows only primitive structure for
> output of QE
> 
> 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)
> 
> Please, if possible, avoid sending me Word or PowerPoint attachments.
> See:  http://www.gnu.org/philosophy/no-word-attachments.html
> 
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