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

[Tone Kokalj]

On Tue, 2014-05-27 at 06:48 -0700, David Foster wrote:
> Dear users
> 
> The atomic positions for BaNi2As2 crystal with space group of I4/mmm (139) are:
> 
> Ba (2a): 0, 0,   0 
> As (4e): 0, 0,   0.3471 
> Ni(4d):   0, 0.5, 0.25
> 
> ....

In addition to what Giovanni just said .... 
You may try to use the following coordinates in alat (ibrav=7 case):

ATOMIC_POSITIONS alat
  Ba        0.00000000      0.00000000      0.000000 
  As       -0.50000000     -0.50000000     -0.428352 
  Ni       -0.50000000     -0.00000000     -0.700379 
  As        0.00000000      0.00000000     -0.972406 
  Ni        0.00000000      0.50000000     -0.700379


Regards,
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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