hi,
I am doing calculations to determine binding energy of different adatoms on different metals. My supercell has 7 atomic layers. The binding energy for N is 2.71 eV. When I change the supercell to 9 layers, the binding energy is 2.78 eV. Is the difference in the binding energies (0.07eV) negligible, so that I can continue using 7 layer? I would appreciate if someone would comment. I do not have a feel for how accurate should they be.
Thanks.
Binding energy (convergence)
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apple
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Binding energy (convergence)
Last edited by apple on Fri Jun 24, 2011 8:21 pm, edited 1 time in total.
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alex
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Binding energy (convergence)
Hm, maybe you have in addition an issue with different symmetries of both systems?
Cheers,
alex
Cheers,
alex
Last edited by alex on Sat Jun 25, 2011 4:57 pm, edited 1 time in total.
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apple
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Binding energy (convergence)
You're right alex! Upon a closer look I noticed that the symmetries are different. Thanks for your helpful reply.
Last edited by apple on Mon Jun 27, 2011 11:31 pm, edited 1 time in total.