[Pw_forum] Doubt in spin orbit coupling

[Gabriele Sclauzero]

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)
> 
> 
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

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