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<div dir="auto" class="" style="word-wrap:break-word">Dear Robert,
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<div class="">Besides Lorenzo’s message, I can add one more thing. ESM does not require symmetry along z-axis, so you do not need to put an additional adsorbate molecule on the bottom. </div>
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<pre class="" style="font-size:14px; background-color:rgb(255,255,255); margin-top:0em">Also requires symmetry checking to be
disabled along z, either by setting <a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#nosym" target="_blank" class="">nosym</a> = .TRUE.
or by very slight displacement (i.e., 5e-4 a.u.)
of the slab along z.</pre>
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<div class="">Best regard,</div>
<div class="">Minoru</div>
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<div class="">Minoru Otani</div>
<div class="">National Institute of Advanced Industrial Science and Technology</div>
<div class="">Research Centre for Computational Design of Advanced Functional Materials</div>
<div class="">email : <a href="mailto:minoru.otani@aist.go.jp" class="">minoru.otani@aist.go.jp</a><br class="">
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<div class="">On Jul 29, 2017, at 5:15, Lorenzo Paulatto <lorenzo.paulatto@impmc.upmc.fr> wrote:</div>
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<div dir="auto" class="">It does not matter, it is only need to be roughly centered <br class="">
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<div class="">-- <br class="">
Lorenzo Paulatto<br class="">
Written on a virtual keyboard with real fingers</div>
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<div class="gmail_quote">On 28 Jul 2017 9:36 p.m., "Dr. Robert Molt Jr." <<a href="mailto:r.molt.chemical.physics@gmail.com" class="">r.molt.chemical.physics@gmail.com</a>> wrote:<br type="attribution" class="">
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<p class="">Good evening,</p>
<p class="">I am confused by the "centering" requirements of ESM. It is stated that:</p>
<pre class="" style="font-size:14px; font-style:normal; font-weight:normal; letter-spacing:normal; text-indent:0px; text-transform:none; word-spacing:0px; background-color:rgb(255,255,255); margin-top:0em">Requires cell with a_3 lattice vector along z,
normal to the xy plane, with the slab centered
around z=0. Also requires symmetry checking to be
disabled along z, either by setting <a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#nosym" target="_blank" class="">nosym</a> = .TRUE.
or by very slight displacement (i.e., 5e-4 a.u.)
of the slab along z.
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<p class="">I have constructed a slab which is symmetric about the xy plane and centered around z=0 contour. This is fine and good.</p>
<p class="">However, once I add the adsorbate molecule, I cannot have symmetry...unless it is intended that I add the same adsorbate molecule on the "bottom" of the simulation, too? I am unclear what is meant by the slab being "centered." Center of mass? Center
of symmetry?<br class="">
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