[Wien] Re: Charge for spin-polarized case

[John Appleton]

  Dear Prof. P. Blaha,
  thank you for your prompt response. Should I do the same thing if I want compute the "difference densities" to see chemical bonding (DIFF option in case.in5)
   
   
  P. Blaha wrote:
   
  In spinpolarized cases x lapw5 -up   reads mandatory from case.clmvalup.
It also tries to read from case.clmvaldn, and if this file is present, it
subtracts (or adds) the density of these two files.
Thus you can easily calculate the "total valence density" (the sum of up+dn)
or the "spin-density (which is the difference of up-dn)

Somebody wanted to plot ONLY the spin-up density. In this case 
mv case.clmvaldn case.clmvaldn_save      (or similar).
x lapw5 -up     reads now ONLY clmvalup and thus plots the spin-up density.

And vice versa for spin-dn ...

>   I'm using WIEN2k_04 for plot the difference charge density for spin-polarized calculation. I searched the mailing and I found this mail from Prof. Blaha in response the an email from a fellow user (see below). What does Prof. Blaha mean when he says rename case.clmvalup (dn)  (again see mail below) ? If I do that, I get an error since case..clmvalup (dn) is needed in up uplapw5.def
>    
>   BEGIN
>   =========
>   P. Blaha wrote:
>    
>   When you do a standard charge density plot in WIEN for a spin polarized 
> case, you will always get the spin-density (as default).
> 
> In order to calculate spin-up or dn densities seperately, you need to 
> rename case.clmvaldn (or up) to something else (a file with this name 
> must not be present).
> 
> 
> 
> > Recently I have studied magnetic systems using spin polarized calculation.
> > When I calculate the charge density or spin density contours for spin up and
> > spin down population. I find them the same. But when I calculate the
> > electronic DOS for spin up and dow, they are different, which agree well with
> > the physical interpretaion. I have not find in the litterature the
> > interpreation to this result. 
> > 
> > Some one can hel me to understand the physical origin of this. I hoe that it
> > is not a bug in the w2web presentation. 
> > 
> > best regards,
> > 
> > souraya
>    
>   =========
>   END
>    
>    
> 

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