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<div>Hi Zhi, </div>
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<div>1/ runsp_<span style="font-style: italic; ">c</span>_lapw ¡Vso is one way for spin-orbit coupling but non-spin-polarized case. </div>
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<div>Elias has also suggested the following way after faking the spin polarized calculation -- </div>
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<div style="font-family: Consolas; font-size: medium; ">$ x w2w -so -up && x w2w -so -dn</div>
<div style="font-family: Consolas; font-size: medium; ">$ cp CASE.eig CASE.eigup</div>
<div style="font-family: Consolas; font-size: medium; ">$ cp CASE.eig CASE.eigdn</div>
<div style="font-family: Consolas; font-size: medium; ">$ x wannier90 -so</div>
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<div>Have you tried with this alternative? </div>
<div>I believe the charge self-consistency calculation should be converged fast with this alternative way.</div>
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<div>2/ For the initial projection, the following order may be more consistent with the Bloch wavefunction in the spin space (spinor). </div>
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<div>1:f</div>
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<p>1:d !these three lines for up block</p>
<p>1:s</p>
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<p>1:f</p>
<p>1:d !these three lines for dn block</p>
<p>1:s</p>
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<div>I am surprised you consider all orbitals only on Sm, should one also be bothered with S p-orbitals?</div>
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<div>Cheers,</div>
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<div>Jianxin </div>
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<span style="font-weight:bold">From: </span>§õ§Ó <<a href="mailto:zhili@hfut.edu.cn">zhili@hfut.edu.cn</a>><br>
<span style="font-weight:bold">Reply-To: </span>A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>
<span style="font-weight:bold">Date: </span>Thursday, December 11, 2014 9:32 PM<br>
<span style="font-weight:bold">To: </span>A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>
<span style="font-weight:bold">Subject: </span>[Wien] initial projections for wien2wannier with spin orbital coupling<br>
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<p>Dear All,</p>
<p>I try to calculate the furface state of SmS with rock-salt structure by tight binding model calculation.</p>
<p>I use the wien2wannier(V1.0) and wannier90 to calculate the hopping parameter of seven f-orbitals and five d-orbitals, two s-orbiatsl.
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<p>Firtsly, I do a spin polarization calculation with SOC, and zero local magnetic moment, i.e. runsp_c_lapw -so
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<p>Then, preparew2w_dir wannier</p>
<p> init_w2w -up</p>
<p>However, 26 inital projections are requied, and we just 7+5+1=13 orbiatls basis.
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<p>So, I should type into f,d,and s-orbitals two times,i.e.:</p>
<p>1:f</p>
<p>1:f</p>
<p>1:d</p>
<p>1:d</p>
<p>1:s</p>
<p>1:s</p>
<p>correct?</p>
<p>Thank you very much for your help.</p>
<p>All the best,</p>
<p>Zhi Li<br>
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<p>--<br>
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<p>Zhi Li</p>
<p>Associate Profesor</p>
<p>School of Materials Science and Enginenring, Hefei University of Technology</p>
<p>TunXi Rd. 193, Hefei 230009, AnHui, China</p>
<p>Cellphone: 15715519289</p>
<p><a href="http://mse.hfut.edu.cn/zh/index/teacherinfo/tid/89" target="_blank">http://mse.hfut.edu.cn/zh/index/teacherinfo/tid/89</a></p>
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