[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

[Tone Kokalj]

On Wed, 2014-05-28 at 08:51 -0700, David Foster wrote:
> Dear Prof. Kokalj
> Thank you very much for your kindness. I checked the positions that I gathered from MS Visualizer to prepare ibrav=7 input. 

Don't know what is MS Visualizer. Anyway I took a closer look and
realized that the problem is the lattice definition, which is different
in the two cases (MS Visualizer vs QE). All you need to do is to swap
the columns, i.e., this will work for ibrav=7:

ATOMIC_POSITIONS crystal
  Ba    0.00000    0.00000   0.00000
  As    0.00000    0.34710   0.34710
  As    0.00000    0.65290   0.65290
  Ni    0.50000    0.75000   0.25000
  Ni    0.50000    0.25000   0.75000


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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