<html><body><div style="font-family: arial,helvetica,sans-serif; font-size: 12pt; color: #000000"><div>Hi.</div><div><br></div><div>Normally when do you introduce SOC you loose the common polarization UP and DOWN for the spin. Thou it does not make sense anymore talking about spin up and spin down.<br></div><div>Thou for a SOC in QE, you have to specify only noncolin=.true. and lspinorb=.true.<br></div><div>paying attention to use a proper relativistic pseudopotential.<br></div><div><br></div><div>If you do a search for SOC in pwscf forum you will have several indication about this.<br></div><div><br></div><div>Hope this can help.<br></div><div>Have a nice day,<br></div><div>Federico<br></div><div><br></div><div><br></div><div><span name="x"></span><table class="mceItemTable" xmlns="urn:zimbraAccount"><tbody><tr><td><img alt="Université Paris-Sud" src="https://zimbra.u-psud.fr/public/z_logo_signature.png" style="border: 0pt none;width:120px;height:107px;background:url(data:image/png;base64,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"></td><td valign="top"><div><span style="font-size: 10pt"><b>Federico IORI</b></span></div><div><span style="font-size: 10pt">Marie Curie Fellow<br>Laboratoire de Physique des Solides<br>Bâtiment 510 - Rue André Rivière<br>91400 Orsay</span></div></td></tr></tbody></table><div><br data-mce-bogus="1"></div><span name="x"></span><br></div><hr id="zwchr"><div style="color:#000;font-weight:normal;font-style:normal;text-decoration:none;font-family:Helvetica,Arial,sans-serif;font-size:12pt;"><b>De: </b>"Mohammed Ghadiyali" <m786g@live.co.uk><br><b>Para: </b>"pw forum" <pw_forum@pwscf.org><br><b>Enviados: </b>Viernes, 27 de Enero 2017 8:23:29<br><b>Asunto: </b>[Pw_forum] SOC with Spin Polarization (UP and DOWN SPIN)<br><div><br></div>
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<p>Dear ALL,</p>
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<p>I have asked this question before but I 'm not getting a solution to my problem. </p>
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<p>I 'm doing SOC calculation on bilayer 2D tin, in the band structure I am getting band splitting, </p>
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<p>I suspect that band splitting is due to the UP and DOWN spin of the electron. </p>
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<p>For verifying I need to perform SOC calculation with Spin polarization so when the band structure is plotted</p>
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<p>I get which band is due to UP or DOWN spin. I have tired using nspin = 2 with noncolin = .true. but it </p>
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<p>gives an error that either i have to use nspin =2 or noncolin = .true., other options does not give spin information which I require. </p>
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<p>This is the last part I need. Please Help. And if it is not implemented in QE, that what would be the solution.</p>
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<p>I 'm referring this research paper:</p>
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<div>DOI: 10.1021/acs.jpclett.6b00693 <span style="font-size: 12pt;">J. Phys. Chem. Lett. 2016, 7, 2175−2181</span></div>
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<div><span style="font-size: 12pt;">Regards,</span></div>
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<div><span style="font-size: 12pt;">Ghadiyali Mohammed Kader.</span></div>
<div>University of Mumbai</div>
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