<html>
<head>
<meta http-equiv="content-type" content="text/html; charset=ISO-8859-1">
</head>
<body bgcolor="#FFFFFF" text="#000000">
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>
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>
<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>
<br>
<br>
Kind Regards,<br>
<br>
Elliot<br>
<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>
</pre>
</body>
</html>