Dear QE experts,
I have another two questions from the reply. May be these are very trivial
but as a beginner I am unable to understand these things.
1. *tot_magnetization works with fixed occupation. *So to use
tot_magnetization card one have to use none but fixed occupation. But in
manual it sa
Dear QE experts
i am doing adsorption of bromine in 3*3 graphene sheet. But there comes an
error after one scf cycle which is mentioned below,
Writing output data file bromine_relax_pb.save
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 1.894E-04 0.
Dear Mostafa Youssef,
Thanks a lot for the apt explanation.
Sayan Chaudhuri
On Sun, Jul 2, 2017 at 8:27 PM, Mostafa Youssef wrote:
> Dear Sayan,
>
>
> 1- nspin=2 works whether you use LDA or GGA.
>
> 2- start_magnetization works when you apply smearing (occupation tag).
> Using this tag yo
Dear Sayan,
1- nspin=2 works whether you use LDA or GGA.
2- start_magnetization works when you apply smearing (occupation tag). Using
this tag you give an initial guess and let the code to find the final
magnetization associated with some nearby local energy minimum.
tot_magnetization works
