For a metal, certainly only EF from the scf calculation is ok.
For an insulator/semiconductor, we give EF at the valence band maximum.
This could be at Gamma, or at some other k-point in the BZ.
If the VBM is at Gamma and you use a shifted k-mesh, you do not have
Gamma in your scf-mesh and
Dear WIEN2k users：
When I plot band structures in some cases， the value of the Fermi level
':FER' are not the same in case.scf and case.scf2(up). In some cases, the
difference can be get large to 0.1 eV.
Which one should I need to use ?
In my understanding, the ':FER' in case.scf
que.kar...@gmail.com>
>> Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac.
>> at>
>> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>> Subject: [Wien] Fermi level of hybrid functional
>>
>> Dear Wien2k users;
>
t for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: [Wien] Fermi level of hybrid functional
Dear Wien2k users;
I calculated the band structure of a magnetic material with hybrid functional
and I want to know where I can find the value of Fermi level to insert it in
Dear Wien2k users;
I calculated the band structure of a magnetic material with hybrid
functional and I want to know where I can find the value of Fermi level to
insert it in the file case.insp.
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
A small comment: the definition of fermi energy, fermi level and chemical
potential is a question of semantics and confusion, see for instance
http://physics.stackexchange.com/questions/30922/whats-the-difference-between-fermi-energy-and-fermi-level
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
temperature.
It does not depend wheter or not your material is a metal, an intrinsic
semiconductor, an doped semiconductor, an insulator, or
hysics of Solids
01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von
tarek.ben-n...@laposte.net [tarek.ben-n...@laposte.net]
Gesendet: Donnerstag, 20. Oktober 2016 10:33
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Fermi level
De
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
...@zeus.theochem.tuwien.ac.at
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Ридный Ярослав
Максимович yaros...@physics.susu.ac.ru
Enviado: lunes, 20 de abril de 2015 07:46 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] Fermi level
Hello, I have calculated the Fermi level
:FER : F E R M
Hello, I have calculated the Fermi level
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.78830
Fermi level = 0,7883 Ry
Relative to what is taken to zero in the program?
And another question
When we write Ecut=-7.0
We cut the levels below -7.0 Ry relative to some zero.
...@zeus.theochem.tuwien.ac.at
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Fecher, Gerhard
fec...@uni-mainz.de
Enviado: lunes, 20 de abril de 2015 09:36 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Fermi level
The Fermi energy is by definition the energy of the highest occupied state at 0K
for WIEN2k users
Betreff: Re: [Wien] Fermi level
As far as I know, the zero of the Fermi Energy is not important, but once it is
taken then all the energies of the calculation are relative to this value.
The Ecut value is relative to the ionization energy of the individual atoms
Von: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora
[delam...@unam.mx]
Gesendet: Montag, 20. April 2015 15:48
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Fermi level
As far as I know, the zero
Dear Wien Users,
I did a scf calculation for 1000 k-points and I got a fermi level. (for
example, Ef=0.41000)
Then I run x kgen for 15 k-points and I got a new fermi level. (for
example, Ef=0.48000)
Which fermi level should I use in the case.intrans file for transport
properties?
Best
Thank you,
Best Regards,
2014-12-02 12:52 GMT+02:00 Stefaan Cottenier stefaan.cotten...@ugent.be:
I did a scf calculation for 1000 k-points and I got a fermi level. (for
example, Ef=0.41000)
Then I run x kgen for 15 k-points and I got a new fermi level. (for
example, Ef=0.48000)
Dear users
i am calculating the band structure of a system with LDA+U and i have used
(SO) as well. when i run LDA+U with (SO) on, Valence band is touching the
fermi level and VB maximum is nearly at zero and the total gap is nice.
when i put SO off i get a gap between VB maximum and fermi level,
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