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Hi,</div>
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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.</div>
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Here is my scf input file:</div>
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&control
<div class="ContentPasted0"> calculation = 'scf'</div>
<div class="ContentPasted0"> prefix = 'fe'</div>
<div class="ContentPasted0"> outdir = './outdir'</div>
<div class="ContentPasted0"> pseudo_dir = './'</div>
<div class="ContentPasted0">/</div>
<div class="ContentPasted0">&system</div>
<div class="ContentPasted0"> ibrav=0,</div>
<div class="ContentPasted0"> nat=8, ntyp=2,</div>
<div class="ContentPasted0"> ecutwfc=100</div>
<div class="ContentPasted0"> ecutrho=320</div>
<div class="ContentPasted0"> occupations='smearing',smearing='marzari-vanderbilt',degauss=0.01</div>
<div class="ContentPasted0"> nspin = 2</div>
<div class="ContentPasted0"> starting_magnetization(1)=0.0</div>
<div class="ContentPasted0">/</div>
<div class="ContentPasted0">&electrons</div>
<div class="ContentPasted0"> conv_thr=1e-8</div>
<div class="ContentPasted0"> scf_must_converge=.false.</div>
<div class="ContentPasted0">/</div>
<div class="ContentPasted0">CELL_PARAMETERS (angstrom)</div>
<div class="ContentPasted0"> 7.001419316 0.008830943 -0.000517448</div>
<div class="ContentPasted0"> -3.493061776 6.067846109 -0.000447671</div>
<div class="ContentPasted0"> -0.002172744 -0.003419026 31.372097072</div>
<div class="ContentPasted0">ATOMIC_SPECIES</div>
<div class="ContentPasted0"> Cr 51.9961 Cr.UPF</div>
<div class="ContentPasted0"> I 126.90447 I.UPF</div>
<div class="ContentPasted0">ATOMIC_POSITIONS (crystal)</div>
<div class="ContentPasted0">I 0.2503542938 0.1094566008 0.1850260516</div>
<div class="ContentPasted0">I 0.5261901000 0.7497609988 0.1849459020</div>
<div class="ContentPasted0">I 0.8913838788 0.4729791991 0.1847777272</div>
<div class="ContentPasted0">Cr 0.5563226003 0.4436877025 0.2346298016</div>
<div class="ContentPasted0">Cr 0.2209720599 0.7790545724 0.2346176233</div>
<div class="ContentPasted0">I 0.5268533739 0.1085878367 0.2844905983</div>
<div class="ContentPasted0">I 0.2503489736 0.4739490250 0.2843122327</div>
<div class="ContentPasted0">I 0.8905796834 0.7495190629 0.2842432735</div>
<div class="ContentPasted0">K_POINTS (automatic)</div>
<div class="ContentPasted0"> 8 8 1 0 0 0</div>
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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?</div>
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Please help.</div>
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Best,</div>
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Eesha</div>
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