[Wien] Error while making super cell

GM RAI gmrai at gcu.edu.pk
Fri Apr 14 12:11:28 CEST 2017


Dear Wien2k user,

Kindly guide to overcome below error, during super cell of CoNiTi. I want
to doped 25% Co with Ni. I set 1x1x4 and replace one atom of Ni out of 4.

Regards
warning: !!! Number of inequivalent atoms has changed. !!! Old value= 8 New
value= 5 warning: !!! Bravais lattice has changed.
sgroup found: 123 (P 4/m m m)
-- 
Dr. G. Murtaza
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