[Pw_forum] Fiorentini-Methefessel: Surface energy

[Elliot S. MENKAH]

Hello Everyone,

In reference to the papers *Extracting convergent surface energies from slab calculations, 1996,* and *Surface energies, work functions, and surface relaxations of low index
metallic **surfaces from first-principles,* 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.

-- 
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: 	esmenkah at knust.edu.gh
		elliotsmenkah at gmail.com
                elliotsmenkah at hotmail.com

webpage: http://chemistry.knust.edu.gh/MMC/group-members/ESMenkah

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