<div dir="ltr"><div class="gmail_default" style="font-family:arial black,sans-serif"><br></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Sat, May 17, 2014 at 9:56 AM, Elliot Menkah <span dir="ltr"><<a href="mailto:elliotsmenkah@yahoo.com" target="_blank">elliotsmenkah@yahoo.com</a>></span> wrote:<br>
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<div dir="ltr">Hello Everyone,<br>
<br>
I'm making an adsorption study of carbon monoxide(CO) on pure
nickel(Ni) surfaces.<br>
I use the pseudopotential Ni.pbe-nd-rrkjus.UPF to optimized the
pure nickel system.<br>
Is it wrong to use C.pbe-van_ak.UPF for carbon and
O.pbe-van_ak.UPF for the oxygen rather than using C.pbe-rrkjus.UPF
and O.pbe-rrkjus.UPF<br></div></div></blockquote><div><br></div><div><div class="gmail_default" style="font-family:'arial black',sans-serif">no.</div></div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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When I use the <b>pbe-van_ak.UPF</b> to optimize the CO
separately, I get an energy of <b>-75.5429425135</b> Ry whereas <b>pbe-rrkjus.UPF</b>
gives me an energy of <b>-75.1901795049</b> Ry.<br></div></div></blockquote><div><br></div><div><div class="gmail_default" style="font-family:'arial black',sans-serif">absolute energies have no meaning in pseudopotential calculations.</div>
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<br>
In consideration of the energetics and stability, I want to go in
for the pbe-van_ak.UPF for the system of CO on Ni surface. Is it
wrong please?<br></div></div></blockquote><div><br></div><div><div class="gmail_default" style="font-family:'arial black',sans-serif">no.</div><br></div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<br>
<br>
Kind Regards,<br>
<br>
Elliot</div>
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<pre cols="72">--
Elliot Sarpong Menkah
Graduate Student - Computational Chemistry / Computational Material Science.
Theoretical and Computational Chemistry
Dept. of Chemistry
Kwame Nkrumah University of Science and Technology (KNUST),
Private Mail Bag,
Kumasi,
Ghana.
Mobile:+233-243-055-717,+233-202-929-058
Alt. Email: <a href="mailto:elliotsmenkah@gmail.com" target="_blank">elliotsmenkah@gmail.com</a>
<a href="mailto:elliotsmenkah@hotmail.com" target="_blank">elliotsmenkah@hotmail.com</a>
webpage: <a href="http://archive.knust.edu.gh/pages/sections.php?siteid=chemistry&mid=806&sid=2754" target="_blank">http://archive.knust.edu.gh/pages/sections.php?siteid=chemistry&mid=806&sid=2754</a>
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College of Science & Technology, Temple University, Philadelphia PA, USA<br>International Centre for Theoretical Physics, Trieste. Italy.
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