[Wannier] Band_ structure_ of_ NiO

Hello all, I am calculating the band structure of NiO using LDA+U the actual band gap is around 4ev, but i am getting around 2.27ev. I matched with the literature as well the high symmetry path in my case is different. I am attaching my input file as well. please suggest if anyone knows anything

[Wannier] Band structure and density of states of Nio

I calculated the band structure and density of states of NiO BY USING LDA+U, - Poonam Sharma Research Scholar Department of Physics Indian Institute of Technology Bombay Mumbai - 400076 India.

[Wannier] NiO band _structure_and _density _of _states

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

[Wannier] wrong projection of wannier functions

Dear All, I am new here. I am trying to produce the wannier functions in QE6.5 using wannier_ham.x. Calculations are spin polarised and I am getting the wrong projections corresponding to some of the atoms also this is happening in the spin1 case only in spin2 case everything is fine. After

Re: [Wannier] wrong projection of wannier functions

to explain more, what you do and what you get. Otherwise hardly > anyone can guess. > > Regards, > > Stepan. > > > Stepan Tsirkin > University of Zurich > stepan.tsir...@uzh.ch > > https://wannier-berri.org > > On 10 Sep 20