Dear Eesha,
I think you should try starting_magnetization = 1 for breaking the
symmetry. See the pw.x manual, it states that "Note that if you start from
zero initial magnetization, you will invariably end up in a nonmagnetic
(zero magnetization) state."
Em qua., 5 de out. de 2022 às 11:34,
: Wednesday, October 5, 2022 12:48 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] unable to produce spin resolved DOS and bands using
ISPIN=2
Dear Eesha
> Do I need to provide starting magnetization for both the atoms?
Yes, you do if you want to converge to an antiferromagnetic gro
Dear Eesha
Do I need to provide starting magnetization for both the atoms?
Yes, you do if you want to converge to an antiferromagnetic ground
state. You should provide two different starting magnetizations using
fake atomic labels, e.g, Cr1 and Cr2, in a range between 0 (no
Hi,
I am trying to learn spin-resolved DOS and Bands calculation using 2D CrI3 as
an example. It is doing the calculations without any error. However, the spin
up and spin down channel are exactly the same qualitatively and quantitatively.
Here is my scf input file:
calculation = 'scf'
