Hi Stefano and other users,<br><br>Stefano, thank you for your reply.<br>One needs to include SO coupling basically because the atom is heavy, which makes the SO coupling large, no matter it is spin polarized or not. In a metallic system (not ferromagnetic nor antiferromagnetic ), I don't know how to do a spin-polarized calculation, or more exactly why we need it spin polarized. I do know how to do SO coupling calculation without spin polarization in WIEN2K code. I don't if it is possible to do so in PWscf too. Anyway, how to set up a SO coupling calculation, with spin polarization if needed, in PWscf? Thanks.
<br><br>Best,<br>Zhiping Yin<br><br><div><span class="gmail_quote">On 7/26/07, <b class="gmail_sendername">Stefano Baroni</b> <<a href="mailto:baroni@sissa.it">baroni@sissa.it</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div style="">I am not sure I understand the question, nor would I probably be able to answer if I did. However, you may want to think about the fact that in the presence of SO coupling, a system is always (locally) spin polarized. You see the point? Stefano
<div><br><div><div><span class="e" id="q_11406578bbe6eacc_1"><div>On Jul 27, 2007, at 12:50 AM, Zhiping Yin wrote:</div><br></span></div><blockquote type="cite"><div><span class="e" id="q_11406578bbe6eacc_3">Dear PWscf users,
<br><br>I tried to set up spin-orbital coupling calculation in PWscf without spin polarization. I used a full relativistic NCPP and set lspinorb=.true.. However, the output is identical with lspinorb=.false. I wonder what is the correct way to set up a spin-orbital coupling calculation with/without spin polarization. What is the requirement with the pseudopotential. Thanks very much.
<br><br>Best,<br>Zhiping Yin<br clear="all"><br>-- <br>Zhiping Yin<br>graduate student<br>department of physics<br>UC Davis</span></div><div style="margin: 0px;">_______________________________________________</div><div style="margin: 0px;">
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<span style="font-size: 12px;"><span style="font-size: 12px;"><span style="font-size: 12px;">---</span></span></span></span></span></span></span></span></span></font></div><div style="margin: 0px;"><font size="3"><span style="font-size: 12px;">
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Stefano Baroni - SISSA</span></span></span></span></span></span></span></span></span></font><font size="3"><span style="font-size: 12px;"><span style="font-size: 12px;"><span style="font-size: 12px;"><span style="font-size: 12px;">
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<span style="font-size: 12px;"><span style="font-size: 12px;"><span style="font-size: 12px;">DEMOCRITOS National Simulation Center - Trieste</span></span></span></span></span></span></span></span></span></font></div><div style="margin: 0px;">
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<span style="font-size: 12px;"><span style="font-size: 12px;"><span style="font-size: 12px;"><span style="font-size: 12px;"><span style="font-size: 12px;"><span style="font-size: 12px;"><span style="font-size: 12px;">send me MS Word or PowerPoint attachments
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<span style="font-size: 12px;"><span style="font-size: 12px;"><span style="font-size: 12px;"><span style="font-size: 12px;"><span style="font-size: 12px;">Why? See:</span></span></span></span></span></span></span></span></span>
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http://www.democritos.it/mailman/listinfo/pw_forum</a><br><br></blockquote></div><br><br clear="all"><br>-- <br>Zhiping Yin<br>graduate student<br>department of physics<br>UC Davis