Total Energy difference between 2 different structures of the same phase

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hosfa · #1 Post by **hosfa** » Thu May 09, 2013 11:04 am

In some materials like TiSi2 there exist different structures, namely C54 and C49.
Both are orthogonal but C54 has got 24 atoms per primitive cell and the other has 12.
How can I compare the total energies of C54 and C49? considering the fact that they have different number of atoms and the one with more atoms would have less formation energy!

#2 Post by **admin** » Fri May 10, 2013 11:58 am

Use doubled cell of C49 to get the same number of atoms.

hosfa · #3 Post by **hosfa** » Thu May 16, 2013 10:44 pm

[quote="admin"]Use doubled cell of C49 to get the same number of atoms.[/quote]
_____________________________
Thanks for the reply!
But what if I double the total energy of C49?

jlbettis · #4 Post by **jlbettis** » Tue May 21, 2013 5:21 am

Doubling the energy will not suffice. For publication worthy results you should follow the Admins suggestion. To get a rough estimate as to what the value should be doubling will suffice.