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<p><tt>assume_isolated is an option that applies to a molecule or a</tt>
cluster surrounded by vacuum.</p>
<p>Does not work for a defect inside a solid.</p>
<p>one could estimate the correction in a way similar to the
Makov-Payne method scaling the MP correction with the MOF
dielectric constant. MP is a correction only to the energy so the
density and potential are not affected.<br>
</p>
<p>stefano<br>
</p>
<div class="moz-cite-prefix">On 30/11/18 19:15, Mohamed Safy wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CA+E=04xhS3Bei0Y6SC1Fmz_q1JTdQkEqbQkRMzLCg3VR6s0x_A@mail.gmail.com">
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<div dir="ltr">Dear QE users
<div>I am trying to study the adsorption if some Cations
and Anions on the pore of Metal-organic frameworks
(MOF). I relaxed the cell which contains the ion and
added <span style="color:rgb(0,0,0);font-size:14px">tot_charge=1
or </span><span
style="color:rgb(0,0,0);font-size:14px">tot_charge=-1
for the cell containing cation and anion. I took the
optimized coordinates of the complex, MOF and ion
and performed scf calculations with higher </span><font
color="#000000"><span style="font-size:14px"><i>ecutwfc
</i>and denser K-points. I added the </span></font><span
style="color:rgb(0,0,0);font-size:14px">tot_charge keyword
as follow:</span></div>
<div><span style="color:rgb(0,0,0);font-size:14px">tot_charge</span> =
1 for the complex</div>
<div><span style="color:rgb(0,0,0);font-size:14px">tot_charge
=1 for the ion <b>i add </b></span><font
color="#000000"><span style="font-size:14px"><b>assume_isolated
= 'mt'</b></span></font></div>
<div><font color="#000000"><span style="font-size:14px">removed
the keyword for the MOF.</span></font></div>
<div><span style="color:rgb(0,0,0);font-size:14px">I
calculate the adsorption energy as follow:</span></div>
<div><font color="#000000"><span style="font-size:14px">E_Adsorbtion=
</span><span style="font-size:14px">E</span><font
size="1">Complex</font> -<span
style="font-size:14px"> E</span><font size="1">MOF</font><span
style="font-size:14px"> - E</span><font size="1">adsorbate</font></font><br>
</div>
<div><font color="#000000">but I found an
overestimated binding energy for my calculations.</font></div>
<div><font color="#000000">any advice or suggestions,
please</font></div>
<div><font color="#000000">Thanks in Advance</font></div>
<div><span style="color:rgb(0,0,0);font-size:14px"><br>
</span></div>
<div><span style="color:rgb(0,0,0);font-size:14px"><br>
</span></div>
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