I heard that in order to get a correct total energy, I need to set up correct radial mesh.<div><br></div><div><br></div><div>Yundi<br><br><div class="gmail_quote">On Sun, Sep 25, 2011 at 11:37 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">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;">Don't play with a parameter if it is not in w2web.<br>
<br>
All "relevant" parameters can be changed in w2web, others should usually<br>
be kept fixed.<br>
<br>
Am <a href="tel:25.09.2011%2023" value="+12509201123" target="_blank">25.09.2011 23</a>:38, schrieb Yundi Quan:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">
How many radial mesh points (i.e. npt) should be calculated so as to get a very accurate total energy. The compound I'm calculating has oxygen atoms, lanthanide and nickel and iron.<br>
<br>
Yundi<br>
<br>
<br></div>
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P.Blaha<br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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