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

[Giuseppe Mattioli]

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
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E-mail: <giuseppe.mattioli at ism.cnr.it>