<div dir="ltr">I'm doing spin polarized calculation. So I should delete case.clmcorup and and case.clmcordn and case.clmsum_old. Does it seem right?</div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Sep 2, 2016 at 6:02 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Yes. You can "miss use" mixer for that.<br>
<br>
Make sure there is no case.clmcore nor an clmsum_old file, just a case.clmval. x mixer will just convert the clmval file into clmsum.<span class=""><br>
<br>
On 09/02/2016 02:58 PM, Yundi Quan wrote:<br>
</span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">
Is there a way to automatically convert case.clmval into case.clmsum<br>
format? case.clmsum has slightly different Y00 term from case.clmval.<br>
<br>
<br>
<br>
<br>
On Fri, Sep 2, 2016 at 1:26 AM, Víctor Luaña Cabal<br></span>
<<a href="mailto:victor@fluor.quimica.uniovi.es" target="_blank">victor@fluor.quimica.uniovi.e<wbr>s</a> <mailto:<a href="mailto:victor@fluor.quimica.uniovi.es" target="_blank">victor@fluor.quimica.u<wbr>niovi.es</a>>><span class=""><br>
wrote:<br>
<br>
On Fri, Sep 02, 2016 at 12:21:24AM -0700, Yundi Quan wrote:<br>
> The lowest value is -0.35234088194673E-02. I'm using modified Beck-John.<br>
<br>
I should not consider that numerical inaccuracy. Something else is at<br>
work. As Peter Blaha, says converging RMT's and kpoints can be quite<br>
important. If you can't solve the problem you may plot the density on<br>
an important plane to guess where the problem appears.<br>
<br>
Best,<br>
Víctor Luaña<br>
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