No, it seems that it is because the x_lapw script no longer writes the
file definition line to lapw2.def unless you use the -almd [
] or -alm switch.
So you either have to use those switches shown on page 58 of the
A small comment: the definition of fermi energy, fermi level and chemical
potential is a question of semantics and confusion, see for instance
Since this is primarily a physics forum, it is
The definition of the FERMI ENERGY that I gave is correct for every material:
The Fermi energy is the energy of the highest occupied state at Zero
It does not depend wheter or not your material is a metal, an intrinsic
semiconductor, an doped semiconductor, an insulator, or
Dear Professor Blaha,
We have another inquiry about the coefficients of APW+lo wave function, Alm(k)
and Blm(k). According to the users guide, we can generate case.radwf and
case.almblm files by replacing TOT at the top of case.in2 by ALM. By this
operation, we could get only the case.radwf
Thank you Dr Gavin and Dr Gerhard for your answers. The were really very
fruitful for me.
We can consider that the non spin-polarized is a special case of the
spin-polarized case. therefore we can use the equations of the general
case to get the equations of the special case.
So we can make
The Fermi energy is the energy of highest occupied state at zero temperature by
therefore, it is in semiconductors always the top of the valence band.
Everything else will be an arbitrary choice ! (Or are there any occupied
states inside of the gap ? ;-)
Do not confuse the Fermi
Dear Wien users,
I have searched in the archives to understand why the fermi level is at the
maximum of the valence band in band structure plot of a semiconductor, I found
that it was an arbitrary choice but untill now i can't explain this from a
physical point of view since for me the fermi
I guess the answer is basic calculus
B_eff = V_up - V_dn
is zero when V_up = V_dn and the equations in the spin polarized and the non
spinpolarized case become the same, isn't it.
(Note: V_up=V_up(rho_up) and V_dn=V_dn(rho_dn) is used for short, the densities
rho_up and rho_dn are calculated
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