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 <esand...@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.matti...@ism.cnr.it>
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