Not that is implemented in the PWscf, as far as I know. You need to do non-collinear calculations and use the corresponding fully-relativistic pseudopotentials. These are much more expensive than the scalar-relativistic calculations
HTH GS Il giorno 09/giu/2011, alle ore 11.03, Padmaja Patnaik ha scritto: > 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? > > Regards > Padmaja Patnaik > Research Scholar > Dept of Physics > IIT Bombay > Mumbai, India > > --- On Thu, 9/6/11, pw_forum-request at pwscf.org <pw_forum-request at > pwscf.org> > Message: 1 > Date: Thu, 9 Jun 2011 09:03:53 +0200 > From: Stefano Baroni <baroni at sissa.it> > Subject: Re: [Pw_forum] Doubt in spin orbit coupling > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <5D08AAE6-EBAF-4B22-A4DD-D5E2C532FABE at sissa.it> > Content-Type: text/plain; charset="iso-8859-1" > > 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 > > On Jun 9, 2011, at 6:43 AM, Padmaja Patnaik wrote: > > > Hi All > > > > 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. > > > > Thanks in advance. > > Regards > > > > Padmaja Patnaik > > Research Scholar > > Dept of Physics > > IIT Bombay > > Mumbai, India > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > --- > Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste > http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni > (skype) > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110609/b6ee51d1/attachment.htm
