<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">I have done spin polarized calculations with transition metal impurity in SiC. I am using scalar relativistic pseudopotentials. Have taken starting magnetization on Si and C as zero and on the transition metal as 0.5. The output of scf, dos and projected dos calculations are with me. Now I want to do spin-orbit coupling calculations for the same sample. The scf calcualtion takes very long time with supercells. Is there any method of doing the spin-orbit calculations on the same sample (SiC with transition metal) by taking these available results? <br><br>Regards<br>Padmaja Patnaik<br>
Research Scholar<br>
Dept of Physics<br>
IIT Bombay<br>
Mumbai, India<br><br>--- On <b>Thu, 9/6/11, pw_forum-request@pwscf.org <i><pw_forum-request@pwscf.org></i></b><br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><div class="plainMail">Message: 1<br>Date: Thu, 9 Jun 2011 09:03:53 +0200<br>From: Stefano Baroni <<a ymailto="mailto:baroni@sissa.it" href="/mc/compose?to=baroni@sissa.it">baroni@sissa.it</a>><br>Subject: Re: [Pw_forum] Doubt in spin orbit coupling<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a ymailto="mailto:5D08AAE6-EBAF-4B22-A4DD-D5E2C532FABE@sissa.it" href="/mc/compose?to=5D08AAE6-EBAF-4B22-A4DD-D5E2C532FABE@sissa.it">5D08AAE6-EBAF-4B22-A4DD-D5E2C532FABE@sissa.it</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>Because the magnitude of spin-orbit effects grows as the square of the atomic number (see e.g.,
Landau and Lifschitz, Quantum Mechanics, Sec. 72, 4th unnumbered Eq. after Eq. 72.3). SB<br> <br>On Jun 9, 2011, at 6:43 AM, Padmaja Patnaik wrote:<br><br>> Hi All<br>> <br>> I have a querry regarding spin orbit coupling. While doing calcualtions with a semiconductor with a heavy element as impurity, is it necessary to do spin-orbit coupling? I am using scalar-relavistic pseudopotential for the impurity element. <br>> <br>> Thanks in advance.<br>> Regards<br>> <br>> Padmaja Patnaik<br>> Research Scholar<br>> Dept of Physics<br>> IIT Bombay<br>> Mumbai, India<br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="/mc/compose?to=Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br><br>---<br>Stefano Baroni
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