<html><head><style id="axi-htmleditor-style" type="text/css">p { margin: 0px; }</style></head><body dir="" style="font-size: 10pt; font-family: "Source Sans Pro", sans-serif; background-image: none; background-repeat: repeat; background-attachment: fixed;">​Dear Carlos,<div><br></div><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><div><span style="font-size: 10pt;"><br></span></div><div><span style="font-size: 10pt;">Best wishes,</span></div><div><span style="font-size: 10pt;"><br></span></div><div><span style="font-size: 10pt;">Farah.</span></div><div><!--axi-signature_placeholder--><br>On Tue, 07/16/2019 09:34 AM, "Ayestaran Latorre, Carlos" <carlos.ayestaran-latorre17@imperial.ac.uk> wrote:<br><blockquote style="margin-left: 10px; padding-left: 10px; border-left: 1px solid #ccc;"><div style="null; null;">
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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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