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

[Michael Mehl]

You might try findsym: http://stokes.byu.edu/iso/findsym.php , where you 
enter the primitive vectors and lattice coordinates, and the program 
gives you the space group, conventional cell, and Wyckoff positions. For 
Linux there is also downloadable command line version: 
http://stokes.byu.edu/iso/isolinux.php

On 11/28/14 9:11 AM, James Lee wrote:
> 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.


-- 
Michael J. Mehl
Head, Center for Materials Physics & Technology
Naval Research Laboratory Code 6390
Washington DC

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