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

Fri, 28 Nov 2014 08:01:00 -0800

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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