<p>The default mesh is more than good enough. Other parameters such as the k-point sampling, RKMAX and the functional (i.e. systematic errors in total energy) are much, much more important.</p>
<div class="gmail_quote">On Sep 26, 2011 5:15 AM, "Yundi Quan" <<a href="mailto:quan@ms.physics.ucdavis.edu">quan@ms.physics.ucdavis.edu</a>> wrote:<br type="attribution">> I heard that in order to get a correct total energy, I need to set up<br>
> correct radial mesh.<br>> <br>> <br>> Yundi<br>> <br>> On Sun, Sep 25, 2011 at 11:37 PM, Peter Blaha<br>> <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>>wrote:<br>
> <br>>> 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 25.09.2011 23:38, schrieb Yundi Quan:<br>>><br>>>> How many radial mesh points (i.e. npt) should be calculated so as to get a<br>>>> very accurate total energy. The compound I'm calculating has oxygen atoms,<br>
>>> lanthanide and nickel and iron.<br>>>><br>>>> Yundi<br>>>><br>>>><br>>>> ______________________________**_________________<br>>>> Wien mailing list<br>>>> Wien@zeus.theochem.tuwien.ac.**at <<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>><br>
>>> <a href="http://zeus.theochem.tuwien.">http://zeus.theochem.tuwien.</a>**<a href="http://ac.at/mailman/listinfo/wien">ac.at/mailman/listinfo/wien</a><<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br>
>>><br>>><br>>> --<br>>><br>>> P.Blaha<br>>> ------------------------------**------------------------------**<br>>> --------------<br>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
>> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<br>>> Email: <a href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/**">http://info.tuwien.ac.at/**</a><br>
>> theochem/ <<a href="http://info.tuwien.ac.at/theochem/">http://info.tuwien.ac.at/theochem/</a>><br>>> ------------------------------**------------------------------**<br>>> --------------<br>>> ______________________________**_________________<br>
>> Wien mailing list<br>>> Wien@zeus.theochem.tuwien.ac.**at <<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>><br>>> <a href="http://zeus.theochem.tuwien.">http://zeus.theochem.tuwien.</a>**<a href="http://ac.at/mailman/listinfo/wien">ac.at/mailman/listinfo/wien</a><<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br>
>><br></div>