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: [email protected] [email protected] [email protected] webpage: http://chemistry.knust.edu.gh/MMC/group-members/ESMenkah
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