<div> </div> <div>Dear Prof. P. Blaha,</div> <div>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)</div> <div> </div> <div> </div> <div>P. Blaha wrote:</div> <div> </div> <div>In spinpolarized cases x lapw5 -up reads mandatory from case.clmvalup.<BR>It also tries to read from case.clmvaldn, and if this file is present, it<BR>subtracts (or adds) the density of these two files.<BR>Thus you can easily calculate the "total valence density" (the sum of up+dn)<BR>or the "spin-density (which is the difference of up-dn)<BR><BR>Somebody wanted to plot ONLY the spin-up density. In this case <BR>mv case.clmvaldn case.clmvaldn_save (or similar).<BR>x lapw5 -up reads now ONLY clmvalup and thus plots the spin-up density.<BR><BR>And vice versa for spin-dn ...<BR><BR>><I> 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<BR></I>><I> <BR></I>><I> BEGIN<BR></I>><I> =========<BR></I>><I> P. Blaha wrote:<BR></I>><I> <BR></I>><I> When you do a standard charge density plot in WIEN for a spin polarized <BR></I>><I> case, you will always get the spin-density (as default).<BR></I>><I> <BR></I>><I> In order to calculate spin-up or dn densities seperately, you need to <BR></I>><I> rename case.clmvaldn (or up) to something else (a file with this name <BR></I>><I> must not be present).<BR></I>><I>
<BR></I>><I> <BR></I>><I> <BR></I>><I> > Recently I have studied magnetic systems using spin polarized calculation.<BR></I>><I> > When I calculate the charge density or spin density contours for spin up and<BR></I>><I> > spin down population. I find them the same. But when I calculate the<BR></I>><I> > electronic DOS for spin up and dow, they are different, which agree well with<BR></I>><I> > the physical interpretaion. I have not find in the litterature the<BR></I>><I> > interpreation to this result. <BR></I>><I> > <BR></I>><I> > Some one can hel me to understand the physical origin of this. I hoe that it<BR></I>><I> > is not a bug in the w2web presentation. <BR></I>><I> > <BR></I>><I> > best regards,<BR></I>><I> > <BR></I>><I> > souraya<BR></I>><I> <BR></I>><I> =========<BR></I>><I> END<BR></I>><I>
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