<div dir="auto">Thank you so much for your help </div><br><div class="gmail_quote"><div dir="ltr">On Mon, 24 Sep 2018, 6:59 pm Laurence Marks, <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div dir="ltr">N.B., if you want a specific example of how to do this properly, or at least in my opinion properly, look at
<strong style="color:rgb(0,0,0);font-family:"Trebuchet MS",Arial,Helvetica,sans-serif;text-align:left;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial">DOI:</strong><span style="color:rgb(0,0,0);font-family:"Trebuchet MS",Arial,Helvetica,sans-serif;text-align:left;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><span> </span>10.1021/acs.jpcc.8b07128</span>
</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Sep 24, 2018 at 7:55 AM, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank" rel="noreferrer">L-marks@northwestern.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="auto">You create a surface slab model with a chemically realistic surface, and a reasonable vacuum, then add an atom or molecule. Supercell can help, but do not assume it will produce a valid structure.<div dir="auto"><br></div><div dir="auto">There is no reliable automatic tool for this, you will need to do it by hand aided by a tool to look at the structure. The best computer to use is the one above your eyes.<span><br><br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu" target="_blank" rel="noreferrer">www.numis.northwestern.edu</a></div></span></div></div><div class="m_6459899160947179590HOEnZb"><div class="m_6459899160947179590h5"><br><div class="gmail_quote"><div dir="ltr">On Mon, Sep 24, 2018, 7:50 AM Riyajul Islam <<a href="mailto:riyajul80@gmail.com" target="_blank" rel="noreferrer">riyajul80@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div dir="auto">But how to make the structure file for this using Wien2k.</div>
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<div dir="ltr">On Mon, 24 Sep 2018, 6:15 pm Laurence Marks, <<a href="mailto:L-marks@northwestern.edu" rel="noreferrer noreferrer" target="_blank">L-marks@northwestern.edu</a>> wrote:<br>
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<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="auto">Technically you can use create_add_atom_clmsum_lapw.
<div dir="auto"><br>
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<div dir="auto">However, this may lead to a garbage calculation. You need to think carefully about the problem, look at prior literature for related systems and obey the basic rules of chemistry. If you do not do this you will end up with results which are
self-consistent, but have zero relevance. </div>
<div dir="auto"><br>
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<div dir="auto">I will confidently say that at least 50% of dft calculations of surfaces are garbage because the authors violate undergraduate chemistry and/or have nonsense structures.<br>
<br>
<div data-smartmail="gmail_signature" dir="auto">_____<br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br>
<a href="http://www.numis.northwestern.edu" rel="noreferrer noreferrer noreferrer" target="_blank">www.numis.northwestern.edu</a></div>
</div>
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<div class="gmail_quote">
<div dir="ltr">On Mon, Sep 24, 2018, 7:37 AM Riyajul Islam <<a href="mailto:riyajul80@gmail.com" rel="noreferrer noreferrer noreferrer" target="_blank">riyajul80@gmail.com</a>> wrote:<br>
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<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div dir="auto">Dear Wien2k users,
<div dir="auto">How to put a molecule or an atom on the surface of an structure for surface adsorption study?</div>
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="m_6459899160947179590gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank" rel="noreferrer">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank" rel="noreferrer">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank" rel="noreferrer">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>
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