[CPMD-list] chemical potential and fermi level
fafa chiker
chikersba at yahoo.fr
Tue Sep 19 16:23:27 CEST 2006
Hi
I am a new user on cpmd code, and I try to study the formation energies of point defects in GaAs on different Supercell (8atoms, 64-atoms. 216-atoms), so I find some problems and difficulties to do this, please there are some one who can answer me to well understand the
computing program, my questions are:
1. How can I determine the Fermi level of any Supercell or simple cell?
2. In calculating the chemical potentials for different bulk materials (GaAs, Ga, As), and using different cutoff, I find different values of Chemical potential and different eigenvalues for occupied orbitals.
best regards
fafa
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