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<p>One of the best approach is to do a SCF calculation for a small
number of k-points and then increase gradually this number. <br>
</p>
<p>Then you plot the total energy as a function of the number of
k-points and you will choose the smallest number giving rise to a
good convergency. <br>
</p>
<p>Ideally you should do such calculations as soon as you have a new
system to insure that your k-point mesh is OK. <br>
</p>
<p>I should add that the mesh will also depend on the property you
are looking for. <br>
</p>
<p>Regards</p>
<p>Xavier<br>
</p>
<br>
<div class="moz-cite-prefix">Le 01/02/2017 à 12:09, GM RAI a écrit :<br>
</div>
<blockquote
cite="mid:CAP-H45rL1V+5cGtDe9JiN2Qip5Hz3x12mD4p5Kq6XH3cCHRM7Q@mail.gmail.com"
type="cite">
<div dir="ltr">Dear Wien2k User,
<div><br>
</div>
<div>How can we select number of k-points for best convergence?</div>
<div><br>
</div>
<div>Regards<br clear="all">
<div><br>
</div>
-- <br>
<div class="gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">Dr. G. Murtaza<br>
<br>
</div>
</div>
</div>
</div>
<br>
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