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) Please, if possible, avoid sending me Word or PowerPoint attachments. See: http://www.gnu.org/philosophy/no-word-attachments.html
