[Pw_forum] a question about the relationship between Fermi energy and stability
chaohao2002 at 163.com
Tue Sep 6 11:46:41 CEST 2005
Dear pwscf users,
During my calculations, if considering different crystal structure for a certain material, I obtained different total energies and fermi energies.
For example, for structure 1, its equilibrium total energy is 119.5 Ry and fermi energy is 8.0 Ry; for structure 2, its total energy is 119.1 Ry, but its fermi energy is close to 0.0 Ry.
Which is the more stable structure?
Now I am confused to this. Who can explain more details about this problem?
Thanks in advance.
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