Dear PWSCF users,
recently, i was puzzled by an issue about energy level of different systems.
what i studied was doped perovskite-type crystal. because there were two
elements i used to dope, i got some different systems. For example, in La-doped
system, it must contain the element La, however, in Mo-doped system, there is
Mo dopant atoms instead of La impurity. Some scientists say its zero energy is
arbitrariness, so one must preform some alignment procedure.
so my question is:
1. what is meaning about the Fermi level given by PWSCF code directly? in the
output file, it might look like this:
----------------------------------------------------------------------
the Fermi energy is 12.3654 ev
! total energy = -2320.88829157 Ry
Harris-Foulkes estimate = -2320.88829157 Ry
estimated scf accuracy < 7.7E-10 Ry
---------------------------------------------------------------------
2. i have got a lot of Fermi level with different systems. Can they compare
with each other? or should i preform some alignment procedure? how to do?
Someone tell me that one usually treat the top of valence band each systems
as zero energy. is that right?
Look forward to your reply and ANY SUGGESTION IS APPRECIATED.
Li Fei
2010-04-13
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