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

Eesha Sanjay Andharia esandhar at uark.edu
Wed Oct 5 16:33:44 CEST 2022


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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