[Pw_forum] Re: [Pw_forum]a question about the relationship between Fermi energy and stability
Chaohao Hu
chaohao2002 at 163.com
Tue Sep 6 12:09:49 CEST 2005
Sorry, the unit of Fermi energy is eV.
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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20050906/6107a37c/attachment.html>
More information about the users
mailing list