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

[Eesha Sanjay Andharia]

Dear Giuseppe,
   I do not want to converge to AFM ground state. As per the literature the ground state is FM. My main problem is not getting differences in spin up and spin down bands and dos.

Best,
Eesha
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
Sent: Wednesday, October 5, 2022 12:48 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
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 ground
state. You should provide two different starting magnetizations using
fake atomic labels, e.g, Cr1 and Cr2, in a range between 0 (no
magnetization) and 1 (all d electrons unpaired).

HTH
Giuseppe


Quoting Eesha Sanjay Andharia <esandhar at uark.edu>:

> 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



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>

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