[QE-users] unable to produce spin resolved DOS and bands using ISPIN=2

[Marcelo Falcão de Oliveira]

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, Eesha Sanjay Andharia <
esandhar at uark.edu> escreveu:

> 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:
> &control
>     calculation = 'scf'
>     prefix = 'fe'
>     outdir = './outdir'
>     pseudo_dir = './'
> /
> &system
>     ibrav=0,
>     nat=8, ntyp=2,
>     ecutwfc=100
>     ecutrho=320
>     occupations='smearing',smearing='marzari-vanderbilt',degauss=0.01
>     nspin = 2
>     starting_magnetization(1)=0.0
> /
> &electrons
>     conv_thr=1e-8
>     scf_must_converge=.false.
> /
> CELL_PARAMETERS (angstrom)
>    7.001419316   0.008830943  -0.000517448
>   -3.493061776   6.067846109  -0.000447671
>   -0.002172744  -0.003419026  31.372097072
> ATOMIC_SPECIES
>  Cr  51.9961 Cr.UPF
>  I   126.90447 I.UPF
> ATOMIC_POSITIONS (crystal)
> I             0.2503542938        0.1094566008        0.1850260516
> I             0.5261901000        0.7497609988        0.1849459020
> I             0.8913838788        0.4729791991        0.1847777272
> Cr            0.5563226003        0.4436877025        0.2346298016
> Cr            0.2209720599        0.7790545724        0.2346176233
> I             0.5268533739        0.1085878367        0.2844905983
> I             0.2503489736        0.4739490250        0.2843122327
> I             0.8905796834        0.7495190629        0.2842432735
> K_POINTS (automatic)
>   8 8 1 0 0 0
>
> Do I need to provide starting magnetization for both the atoms? Will that
> have any effect? Or is there some other input flag that I need to use?
> Please help.
>
> Best,
> Eesha
>
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-- 
Marcelo Falcão de Oliveira
Professor Associado
Departamento de Engenharia de Materiais
EESC - USP
Av. João Dagnone, 1100,  Jd. Sta Angelina
CEP: 13563-120, São Carlos - SP - Brasil
e-mail: marcelo.falcao at usp.br
Fone: (16) 3373-9583
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