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Dear Farah,</div>
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I stumbled upon that work and an older question of yours in the forum similar to mine for that very FG system.
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Even if our systems are different, did you notice whether having the right magnetisation had a large effect on the final energies/electronic structure? I'm not concerned with magnetic properties, only energies and structures; I was just puzzled by the fact
I was getting unphysical results and inconsistent between similar systems (e.g., if I use a Si dopant instead of B, everything is fine). As you suggest, I guess it's just simple DFT trying to do its best in a strongly correlated system.</div>
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Kind regards,</div>
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Carlos<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De:</b> users <users-bounces@lists.quantum-espresso.org> en nombre de FARAH MARSUSI <marsusi@aut.ac.ir><br>
<b>Enviado:</b> martes, 16 de julio de 2019 15:43<br>
<b>Para:</b> Quantum ESPRESSO users Forum<br>
<b>Asunto:</b> Re: [QE-users] Odd number of electrons yields even total magnetization</font>
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​Dear Carlos,
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<div>If everything in your input file is OK, when DFT suffers so much from self interaction error, <span style="font-size:13.3333px">e.g. </span><span style="font-size:10pt">for a highly correlated system, this may happen. Please see : " Carbon 144, 615 (2019).</span></div>
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<div><span style="font-size:10pt">Best wishes,</span></div>
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<div><span style="font-size:10pt">Farah.</span></div>
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On Tue, 07/16/2019 09:34 AM, "Ayestaran Latorre, Carlos" <carlos.ayestaran-latorre17@imperial.ac.uk> wrote:<br>
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Hi,</div>
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I have a system consistent of a diamond slab with a boron substitutional defect, an adsorbed hydroxyl and an adsorbed hydrogen on the surface. The system has an odd number of electrons (487) and I run a spin polarized (nspin=2) structural relaxation (see attached).
One would expect an odd value for the total magnetization, but the it quickly converges to zero.
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I assumed this would be a side effect of smearing allowing partial electronic occupations (I employed gaussian smearing with degauss=0.02). I tried lowering the smearing value down to 0.001, both for gaussian and mv smearing, but only managed to get total magnetization
~ 0.3 Bohr mag/cell in both cases. Fixing tot_magnetization=1, however, yields a noticeably higher final energy (~0.3 eV).</div>
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When I run a structural relaxation on a similar system (with an adsorbed H2O molecule instead of the hydroxyl+hydrogen fragments), the total magnetization satisfyingly reaches 1 Bohr mag/cell rather quickly. Other combinations (for example, without the H2O
molecule at all) also give total magnetization values that don't match the even/odd number of electrons.</div>
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Regards,</div>
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Carlos Ayestaran Latorre</div>
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