Thanks Guido. I understand this starting_magnetization switch now. I
wasn't using DFT+U since I first wanted to see what happens without any
U correction and planned to use U correction later. But this is a good
suggestion to set a near 0 U value to have the occupation matrix in the
output. I
Actually this is going to change in the next release:
- if -1 < starting_magnetization < 1, it works as described below
- if |starting_magnetization| >= 1, it is the starting magnetization in
Bohr magnetons
Paolo
On 22/02/2024 16:47, Guido Fratesi wrote:
Dear Abdul,
the starting
Dear Abdul,
the starting magnetization is here defined as (N_UP-N_DW)/(N_UP+N_DW) so
a value of 1 means fully polarized, N_UP=N and N_DW=0.
Eg if you want 3muB for an atom having 8 electrons you need to put a
value of 3/8.
To obtain the various minima you may have to sample various initial
Hello QE users,
As I understood that thestarting_magnetization is used to break the spin
symmetry and can affect the solution. When I did a simple calculation
changing starting_magnetization, it always converged to the same ground
state. However, I noticed that for other structures, this is
