[Wien] Question on spin scaling in LDA

[Wen Fong Goh]

Hi F. Tran,

It works. Thanks for looking into the source code.
> Date: Wed, 30 Mar 2016 17:25:55 +0200
> From: tran at theochem.tuwien.ac.at
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] Question on spin scaling in LDA
> 
> Hi,
> 
> It seems that there is a mistake for scaling with LDA.
> In vxclm2.f (in directory SRC_lapw0) there are these
> three lines:
>            vxcu1=vxu
>            vxu=(vxcu1*(1.d0+XC1)+vxd*(1.d0-XC1))/2.d0
>            vxc=(vxcu1*(1.d0-XC1)+vxd*(1.d0+XC1))/2.d0
> in the 3rd line it should be "vxd" instead of "vxc":
>            vxd=(vxcu1*(1.d0-XC1)+vxd*(1.d0+XC1))/2.d0
> 
> Probably there is the same error in the WIEN2k that you
> are using. So, you need to replace vxc by vxd and recompile lapw0.
> 
> F. Tran
> 
> 
> On Wed, 30 Mar 2016, Wen Fong Goh wrote:
> 
> > Hi,
> > 
> > I am using the spin scaling option to reduce the spin polarization in an antiferromagnetic calculation. I tried xc1 = 0 in both LDA and GGA, but only GGA gives
> > zero magnetic moment. We know that with xc1 = 0, the magnetic part of the exchange correlation functional vanishes (equation 11 in Ortenzi et al. 2012), so the
> > system should become non-magnetic. Do you know what is going on with the spin scaling in LDA?
> > 
> >
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