[Pw_forum] filling the single state (A1g) in DFT+U calculation

[Matteo Cococcioni]

Dear Yusuf,

no, the filling of the A1g orbital is not a universal thing, just a trick
useful in FeO. It was added to the tutorial to show how to do that in case
you need.

hope this helps,

Matteo

On Tue, Oct 13, 2015 at 1:12 PM, Yusuf Zuntu <yzunt at yahoo.com> wrote:

> Dear QE Users,
>
> I have calculated U of my model based on linear response approach, but I
> am yet to understand whether filling up the single state (A1g) as proposed
> in the tutorials
>
> http://media.quantum-espresso.org/santa_barbara_2009_07/slides-exercices/Handson_ldau.pdf
>
> is universal for all systems. I have a system of boron nitride doped with
> transition metals. Without imposing state on the singlet, the (A1g) tends
> to have not the lowest state in the minority spin as seen below:
>
> relax calculations:
>
>  spin  1
>     eigenvalues:
>   0.697  0.758  1.023  1.045  1.048
>
> spin  2
>     eigenvalues:
>   0.021  0.023  0.042  0.110  0.118
>
> My question is do i have to fill up the singlet state as recommended in
> the tutorial or no need. Although I do not have any experimental results to
> define the say the expected final outcome of the result (whether is
> semi-conducting, insulator or metallic). I will equally need some physical
> evidence as to why the imposition of the state on the singlet state.
> Thank you
>
> Yusuf Zuntu
> PhD candidate
> USM
>
>
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