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<div class="moz-cite-prefix">Thank you Axel.<br>
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On 05/17/2014 02:46 PM, Axel Kohlmeyer wrote:<br>
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<div class="gmail_quote">On Sat, May 17, 2014 at 9:56 AM,
Elliot Menkah <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:elliotsmenkah@yahoo.com" target="_blank">elliotsmenkah@yahoo.com</a>></span>
wrote:<br>
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<div dir="ltr">Hello Everyone,<br>
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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>
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<div class="gmail_default" style="font-family:'arial
black',sans-serif">no.</div>
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<div dir="ltr"> 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>
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<div class="gmail_default" style="font-family:'arial
black',sans-serif">absolute energies have no meaning in
pseudopotential calculations.</div>
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<div dir="ltr"> <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>
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<div class="gmail_default" style="font-family:'arial
black',sans-serif">no.</div>
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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 moz-do-not-send="true" href="mailto:elliotsmenkah@gmail.com" target="_blank">elliotsmenkah@gmail.com</a>
<a moz-do-not-send="true" href="mailto:elliotsmenkah@hotmail.com" target="_blank">elliotsmenkah@hotmail.com</a>
webpage: <a moz-do-not-send="true" 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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-- <br>
Dr. Axel Kohlmeyer <a moz-do-not-send="true"
href="mailto:akohlmey@gmail.com" target="_blank">akohlmey@gmail.com</a>
<a moz-do-not-send="true" href="http://goo.gl/1wk0"
target="_blank">http://goo.gl/1wk0</a><br>
College of Science & Technology, Temple University,
Philadelphia PA, USA<br>
International Centre for Theoretical Physics, Trieste. Italy.
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<pre class="moz-signature" 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 class="moz-txt-link-abbreviated" href="mailto:elliotsmenkah@gmail.com">elliotsmenkah@gmail.com</a>
<a class="moz-txt-link-abbreviated" href="mailto:elliotsmenkah@hotmail.com">elliotsmenkah@hotmail.com</a>
webpage: <a class="moz-txt-link-freetext" href="http://archive.knust.edu.gh/pages/sections.php?siteid=chemistry&mid=806&sid=2754">http://archive.knust.edu.gh/pages/sections.php?siteid=chemistry&mid=806&sid=2754</a>
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