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<p>Hi Jayfe,</p>
<p>Maybe the initial distance between hydrogen and the surface is
just "bad"? Maybe reduce it a bit and see if this helps.<br>
Another thing I noticed:<br>
Do you really want an external electric field? Because the eamp is
nonzero...</p>
<p>Regards</p>
<p>Thomas</p>
<div class="moz-cite-prefix">On 4/15/21 4:05 PM, Jayfe Anthony Abrea
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAEE2ZDgeZz22neHrPCMx8svhE9m8ZfZr1Mdz6RmS7o3EBFD4Qw@mail.gmail.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<div dir="ltr">Hello fellow QE users and developers,
<div><br>
</div>
<div>I am new to Quantum Espresso and I am doing calculations on
adsorption energy. I am using BURAI 1.3 GUI to aid in my QE
setup thus I am not sure of the QE version that I am using. I
am trying to do optimization on the hydrogen atom on the
bimetallic slab (see attached input file). I have already
employed several tweakings since the calculations never
converged, such as:</div>
<div><br>
</div>
<div>- changed the mixing_mode to local-TF since it is suited
for inhomogeneous system like my slab system</div>
<div>- lowering the mixing_beta to 0.1</div>
<div>- changing the ecutrho, ecutwfc, and starting_magnetization
to the ones recommended by this website: <a
href="http://www.materialscloud.org/work/tools/qeinputgenerator"
moz-do-not-send="true">http://www.materialscloud.org/work/tools/qeinputgenerator</a></div>
<div><br>
</div>
<div>These tweakings are made based on what I have read so far
in this forum. After calculations, the slab-adsorbate system
didn't achieve convergence in optimization (as seen in
attached pics on SCF and accuracy). Manganese in my system
seems to be problematic since when I tried replacing Mn with
other metals (e.g. Fe and Co in particular), it reaches
convergence and becomes optimized. I don't know now how to
resolve this issue. I am hoping that you have great insights
to address my plight.</div>
<div><br>
</div>
<div>I would really appreciate your help in this regard. Thank
you!</div>
<div><br>
</div>
<div>Cheers,</div>
<div><br>
</div>
<div>Jayfe Anthony</div>
<div>Student</div>
<div>University of San Carlos</div>
</div>
<br>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
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</blockquote>
<pre class="moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Theoretical chemistry
TU Dresden - BAR / II49
Helmholtzstr. 18
01069 Dresden
Tel: +49 (0)351 463 40844
email: <a class="moz-txt-link-abbreviated" href="mailto:thomas.brumme@tu-dresden.de">thomas.brumme@tu-dresden.de</a></pre>
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