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<pre wrap="">Hello Everyone,
In reference to the papers <b>Extracting convergent surface energies from slab calculations, 1996,</b> and <b>Surface energies, work functions, and surface relaxations of low index metallic </b><b>surfaces from first-principles,</b> 2009, I'm trying to compute surface energies with the Fiorentini-Methefessel technique.
I'm extracting the bulk energy from a linear plot of total energy vrs N.
I computed the total energies of nickel surface (100) with 12, 14, 16,
18 and 20 atomic layers.
I made a plot of total energies vrs N(Number of layers) and i got the
equation y = 0.24897 - 171.79x
With the slope being -171.79, am I right to say the bulk energy is
-171.79Ry?
Is this the right way of going about the Fiorentini-Methfessel technique?
Can someone please point me in the right direction
Thank you.
Kind Regards,
Elliot.</pre>
<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:esmenkah@knust.edu.gh">esmenkah@knust.edu.gh</a>
<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://chemistry.knust.edu.gh/MMC/group-members/ESMenkah">http://chemistry.knust.edu.gh/MMC/group-members/ESMenkah</a>
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