[Wannier] NiO band _structure_and _density _of _states

Poonam Kaushik poonamkaushik40 at gmail.com
Wed Jan 22 21:18:45 CET 2020


I am doing band structure and density of states calculation for NiO using
pbe +U. In bands calculation i am facing some issues, the error that i am
getting is :
" The bands code with constrained magnetization has not been tested"
I don't understand the meaning of this . I am attaching my input file as
well. The experimental band gap is 4.0 ev and i am getting 3.something in
dos calculation but in band structure i am not able to do further.
-------------------------------------------------------------------------------------------------
Poonam Sharma
Research Scholar
Department of Physics
Indian Institute of Technology Bombay
Mumbai - 400076
India.
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