<div dir="ltr">Dear Eesha,<div><br></div><div>I think you should try starting_magnetization = 1 for breaking the symmetry. See the pw.x manual, it states that "Note that if you start from zero initial magnetization, you will invariably end up in a nonmagnetic (zero magnetization) state."</div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Em qua., 5 de out. de 2022 às 11:34, Eesha Sanjay Andharia <<a href="mailto:esandhar@uark.edu">esandhar@uark.edu</a>> escreveu:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div class="msg2926625184686457626">
<div dir="ltr">
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Hi,</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
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>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Here is my scf input file:</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
&control
<div> calculation = 'scf'</div>
<div> prefix = 'fe'</div>
<div> outdir = './outdir'</div>
<div> pseudo_dir = './'</div>
<div>/</div>
<div>&system</div>
<div> ibrav=0,</div>
<div> nat=8, ntyp=2,</div>
<div> ecutwfc=100</div>
<div> ecutrho=320</div>
<div> occupations='smearing',smearing='marzari-vanderbilt',degauss=0.01</div>
<div> nspin = 2</div>
<div> starting_magnetization(1)=0.0</div>
<div>/</div>
<div>&electrons</div>
<div> conv_thr=1e-8</div>
<div> scf_must_converge=.false.</div>
<div>/</div>
<div>CELL_PARAMETERS (angstrom)</div>
<div> 7.001419316 0.008830943 -0.000517448</div>
<div> -3.493061776 6.067846109 -0.000447671</div>
<div> -0.002172744 -0.003419026 31.372097072</div>
<div>ATOMIC_SPECIES</div>
<div> Cr 51.9961 Cr.UPF</div>
<div> I 126.90447 I.UPF</div>
<div>ATOMIC_POSITIONS (crystal)</div>
<div>I 0.2503542938 0.1094566008 0.1850260516</div>
<div>I 0.5261901000 0.7497609988 0.1849459020</div>
<div>I 0.8913838788 0.4729791991 0.1847777272</div>
<div>Cr 0.5563226003 0.4436877025 0.2346298016</div>
<div>Cr 0.2209720599 0.7790545724 0.2346176233</div>
<div>I 0.5268533739 0.1085878367 0.2844905983</div>
<div>I 0.2503489736 0.4739490250 0.2843122327</div>
<div>I 0.8905796834 0.7495190629 0.2842432735</div>
<div>K_POINTS (automatic)</div>
<div> 8 8 1 0 0 0</div>
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(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?</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Please help.</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Best,</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Eesha</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
</div>
_______________________________________________<br>
The Quantum ESPRESSO community stands by the Ukrainian<br>
people and expresses its concerns about the devastating<br>
effects that the Russian military offensive has on their<br>
country and on the free and peaceful scientific, cultural,<br>
and economic cooperation amongst peoples<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><span style="font-size:12.8px">Marcelo Falcão de Oliveira</span><br style="font-size:12.8px"><span style="font-size:12.8px">Professor Associado</span><br style="font-size:12.8px"><span style="font-size:12.8px">Departamento de Engenharia de Materiais</span><br style="font-size:12.8px"><span style="font-size:12.8px">EESC - USP</span><br style="font-size:12.8px"><div dir="ltr" style="font-size:12.8px">Av. João Dagnone, 1100, Jd. Sta Angelina</div><div dir="ltr" style="font-size:12.8px">CEP: 13563-120, São Carlos - SP - Brasil</div><span style="font-size:12.8px">e-mail: </span><a href="mailto:marcelo.falcao@usp.br" style="font-size:12.8px" target="_blank">marcelo.falcao@usp.br</a><br style="font-size:12.8px"><span style="font-size:12.8px">Fone: (16) 3373-9583</span><br style="font-size:12.8px"><span style="font-size:12.8px">Fax: (16) 3373-9590</span><br style="font-size:12.8px"><span style="font-size:12.8px">Agenda: </span><a href="http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br&ctz=America/Sao_Paulo&mode=week" style="font-size:12.8px" target="_blank">http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br&ctz=America/Sao_Paulo&mode=week</a><br></div></div>