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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