[Wien] total energy question
Ling Miao
lmiao at eng.usf.edu
Fri Jan 21 06:19:16 CET 2005
Hi
Is the total energy, as listed in the .scf ouput file, the energy per
number of atoms as specified in the .struc file? For instance,
in the example TiC we have 2 atoms in the .struc file at 4a and
4b positions (space group 225). Now, we have 3 additional Bravais
translations since this is the FCC lattice (0,1/2/,1/2; 1/2,0,1/2;
1/,1/2,0). Should I then understand that my energy in the .scf
file is per 2 atoms or rather per 8 atoms (as in the unit cell)?
What would happen if there were more than one (4a and 4b in 225
have only one) equivalent positions for a given Wyckoff site?
Would then the total energy include all the equivalent atoms as
well?
Thank you
Ling
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