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<p>As far as I am concerned you cannot expect better accuracy than
0.001 Ry and it must be applied to the number of atoms within your
box.</p>
<p>So if you have 8 atoms, the convergence will be optimised after
hvaing a variation of less than 0.008 Ry between a scf with N
cutoff and its next increment.</p>
<p>There are tutorials on QE website that explain it</p>
<p><br>
</p>
<p>Francesco Pelizza</p>
<p><br>
</p>
<p><br>
</p>
<br>
<div class="moz-cite-prefix">On 05/05/17 12:16, project way wrote:<br>
</div>
<blockquote
cite="mid:CAMWx57EZwT4p0Jj1vBCaL864E6oen_WjEmqfP9+-Y5JnRkib+A@mail.gmail.com"
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<div>Dear QE users<br>
<br>
</div>
I am running ZnO bulk scf for different cut-off energy but
Etot didnt optimized.<br>
<br>
</div>
<div>Ecut= 40 Etot=-317.466 Ry<br>
Ecut= 50 Etot=-317.484 Ry<br>
Ecut= 60 Etot=-317.492 Ry<br>
Ecut= 75 Etot=-317.493 Ry<br>
<br>
</div>
<div>for optimization with 0.0001 i should increase Ecut too
much?<br>
</div>
</div>
<br>
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