Dear all,
i'm trying to plot bandstracture. i do 'scf', 'nscf', 'bands' and ./bands.x .
now i have 2 diffrent Fermi Energy in 'scf' and 'nscf'.
i don't know to use which of them in plotbands calculation now. Fermi Energy in
'scf' out or Fermi Energy in 'nscf' out.
?
Mahdi Faghih nasiri
MSC,
Guil
Use the Fermi energy in scf.
Chengyu
MMAE,University of Central Florida
US
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Hi,
We are computing the formation energies of charged defects in supercells. We
are referring to Lany and Zunger, Phys. Rev. B 78, 235104 (2008) Eq. (1).
The Fermi energy used here is defined as Ev (valence band maximun) + delta E
Fermi ; i.e. is defined with respect the valence band maximum.
T
Dear Valentina
> Is it already the Fermi Energy defined in the article by Zunger?
Definitely not! You should individuate the valence band maximum and
use the corresponding eigenvalue in the formula as a constant. The
Fermi level is the variable (you calculate the formation energy at a
give
Dear QE Users,I am calculating the Electronic structure of Nickel and
Graphene(using QE-4.2). But I am facing a problem in plotband program those I
submitted below:
1.Nickel:
bands.out
-20.0? 20.0
ni.xmgr
ni.ps
1.000->In this program what should be the value of
Fer
when i am plotting band structure for non-metallic molecules, how should i
choose fermi energy?
--
Rudra
Have a Nice Time
http://www.bose..res.in/~rudra
Please, if possible, don't send me MS Word or PowerPoint attachments
Why?See: http://www.gnu.org/philosophy/no-word-attachments.html
Hi Rudra: I am a bit embarassed by your question:
On Jan 25, 2008, at 1:43 PM, Rudra Banerjee wrote:
> when i am plotting band structure for non-metallic molecules,
do molecules display any band structure?
(I thought the very concept of energy bands would apply to infinite
systems, which molec
Hello Rudra
With reference to the level structure of a molecule (indeed, only for a
very large molecule, with several thousands of atoms, you could speak
about a level structure which approximately resembles a "band" structure,
although it is still not rigorously the case: it is not an infinite
sy
Dear all
I do a calculation of the density of states of non-magnetic FeRh, looking in
the file. ** scf.out I found:
##
the Fermi energy is??? 14.7785 ev
!??? total energy? = -99.87320782 Ry
Harris-Foulkes estimate?? =??
Looks like your Fermi level is around the top of the d bands...
If that is correct, I see no discrepancy.
Guido
On 10/15/2012 08:35 AM, Sakhrawi Taoufek wrote:
> the Fermi energy is14.7785 ev
> what different to that found in representative density (see attachment file)
--
Guido Frates
Dear users,
Regarding some calculations for semiconductors, the calculations are not
converged and we need to consider smearing.
In that case, in the output file, it prints the Fermi energy instead of
highest occupied and lowest unoccupied energy.
How should we interpret the result?
On the other h
On Thu, 2013-01-31 at 17:58 +0330, mohaddeseh abbasnejad wrote:
> Regarding some calculations for semiconductors, the calculations are
> not converged and we need to consider smearing.
> In that case, in the output file, it prints the Fermi energy instead
> of highest occupied and lowest unoccupie
Hi
I need help
I have calculated Fermi energy of iron. It is near to 14 as one of espresso
example. But recalculation with castep (material studio) give me near to zero.
\
For metals what should be the Fermi energy, typically?
Regards
D. Foster
Ph.D. Student of Chemistry
Hi everybody,
I need help.
I have calculated fermi energy of Fe in espresso and castep (MS 6.0). The
espresso's fermi energy
is near to 14 as one of its example (I used 5.0.2 version). but for castep it
is near to zero.
I should add that for Fe I used supercell, but for castep I used unit ce
Dear D.
As explained al least one million times in this forum, the Fermi level is not
an absolute quantity in plane wave/pseudopotential calculations. People
often use to reference calculated DOS plots to the Fermi level, i.e., choose
arbitrarily E_F=0, which is reasonable in the case of metals
Thank You very much.
Regards
David Foster
Ph.D. Student of Chemistry
On Mon, 12/16/13, Giuseppe Mattioli wrote:
Subject: Re: [Pw_forum] fermi energy
To: "PWSCF Forum"
Date: Monday, December 16, 2013, 9:36 AM
Dear D.
As explaine
Dear Quantum Espresso users
I have a question about shifting the fermi energy of semiconductors.
After adsorbtion of oxygen atoms on the surface of ZnO slab,the calculated
fermi energy was shifted.
My question is that "Can i trust on this shift of fermi energy or i should
consider the shift of lo
Dear PWSCF users
I have a problem with calculation of exact fermi level for my system.
My system is 64 atom ZnO supercell and espresso gives a positive fermi
energy for this system.
As i know this is not exact fermi level,how can i calculate the exact fermi
energy?
Thanks in advance
Meysam Pazoki
P
Dear *Meysam Pazoki*:
Fermi energy indicate that:Below it, all the states is occupied by
electrons, whereas no electron is above it.
In my view, Fermi energy can below or above zero. And, in pseudopotential
method, the absolute value of fermi energy has no physical meaning.
If i am wrong, please po
-- Forwarded message --
From: meysam pazoki
Date: Sat, Feb 19, 2011 at 4:33 PM
Subject: Re: Fermi Energy Caculation
To: pw_forum at pwscf.org
Dear xirainbow
Thanks for your comment. Each semiconductor have a fermi energy level.
The exact value of fermi energy (relative to vaccum
Dear Pazoki,
You can calculate work function for certain surfaces in pp.
Best Wishes
Jia
On Sat, Feb 19, 2011 at 8:04 AM, meysam pazoki
wrote:
>
>
> -- Forwarded message --
> From: meysam pazoki
> Date: Sat, Feb 19, 2011 at 4:33 PM
> Subject: Re: Fermi Energy Caculation
> To: p
Please see items 11.7.0.8, 11.7.0.9 and 11.7.0.11 of
the user guide:
http://www.quantum-espresso.org/user_guide/
node60.html#SECTION000127080
P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, f
Dear QE users,
I am working on a Si-Li system. I performed scf and nscf calculations and
the fermi energy as mentioned in the output file of the scf calculation
came out to be around 7.3 eV. I used dos.x to get the Density of states for
my system. The DOS plot is attached with this mail. In the pl
Remember that: you may have a gaussian broadening; you may have
computed your Fermi energy with a much corser grid than for DOS.
Discrepancies between Kohn-Sham eigenvalues and DOS are invariably
found to be nonexistent at a closer look
P.
On Wed, 2014-06-25 at 13:55 +0530, Mitul Mundra wrote:
>
I'm running a simple example using Cu and the Fermi energy listed is about
double that in the literature; mine: 13-15 eV (depending on pp). I've tried the
suggestions concerning increasing nbnd and cutoff energy as well as reducing
the mixing coefficient and using all of the different pps on the
Hi,
The absolute value of energy level is meaning less, depending on how the
zero level is defined. You should, thus, calculate and compare work
functions or any other quantities that are the differences between energy
levels.
Best,
D.
Duy Le
Thank you for your reply, I guess I thought that, for metals, the printed Ef
was accurate and was not simply an absolute energy.
From: ttdu...@gmail.com
Date: Tue, 14 May 2013 15:39:01 -0400
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Fermi Energy of Cu
Hi,
The absolute value of energy
On 05/14/2013 10:49 PM, Jennifer Wohlwend wrote:
> Thank you for your reply, I guess I thought that, for metals, the
> printed Ef was accurate and was not simply an absolute energy.
It is totally accurate, but it is only meaningful with respect to the
occupied bands structure.
If you want to es
Dear Everyone,
I have told that the scf calculation would give out the Fermi energy,
Ef, of a material system. I have done some nscf, relax and vc-relax
calculations for the same material as well. I was able to obtain the Ef on
other calculation but not on the scf calculation. would you give m
brahim
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
From: Tram Bui
To: PWSCF Forum
Sent: Thursday, October 27, 2011 11:05 PM
Subject: [Pw_forum] Fermi energy from scf calculation
Dear Everyone,
I have told that the scf calcul
physics,University of Agriculture,
> Abeokuta, Ogun State,Nigeria.
> --
> *From:* Tram Bui
> *To:* PWSCF Forum
> *Sent:* Thursday, October 27, 2011 11:05 PM
> *Subject:* [Pw_forum] Fermi energy from scf calculation
>
> Dear Everyone,
> I ha
in place you will get the fermi
> energy.
>
> Regards,
>
> Adetunji Bamidele Ibrahim
> Department of physics,University of Agriculture,
> Abeokuta, Ogun State,Nigeria.
> From: Tram Bui
> To: PWSCF Forum
> Sent: Thursday, October 27, 2011 11:05 PM
> Subject: [P
ermi
>> energy.
>>
>> Regards,
>>
>> Adetunji Bamidele Ibrahim
>> Department of physics,University of Agriculture,
>> Abeokuta, Ogun State,Nigeria.
>> --
>> *From:* Tram Bui
>> *To:* PWSCF Forum
>> *Sent:* Th
On Nov 23, 2011, at 23:45 , Tram Bui wrote:
> [...] for the calculation with ibrav=0 (8 atoms listed, for a
> 1x1x1 zinc blend structure),
> the Fermi energy is around 9.3 eV. While with the same "smearing"
> and "degauss",
> but ibrav=2 (2 atoms listed, for a 1x1x1 zinc blend structure), th
Dear QE users,
In DOS calculation, one will obtain a Fermi energy value. And my guess
is that it is taken with respect to the bottom of the valence band. Am I
correct? I have no experiences in DOS vs. energy whatsoever, and still in
the state of figuring things out. I really appreciate any in
On Aug 26, 2011, at 6:08 , Tram Bui wrote:
> In DOS calculation, one will obtain a Fermi energy value. And my
> guess is
> that it is taken with respect to the bottom of the valence band.
the Fermi energy is taken on the same energy scale as for Kohn-Sham
eigenvalues
P.
---
Paolo Giannozzi, D
Dear all,
As we know, the fermi energy of semiconductor can be placed anywhere in the band
gap. For intinsic semiconductor, the calculation using pw.x is in agreement with
it. But for doped semiconductor, for example, heavily doped semiconductor, the
fermi energy should shift into the conduction b
Jiayu Dai wrote:
> How could we know the heavily doped semiconductor is a metal or
> semiconductor?
> Or, the fermi energy calculated is not appropriate in this case?
it depends on how "heavily" the semiconductor is doped. For doping in
the order of a few %, you can use a supercell and everythi
Dear PW users,
I performed a electronic band structure calculation with
"m-p" smearing using Quantum-ESPRESSO code. At the end of 'scf and
'nscf' calculations, both gave Fermi energy. However, they are not the
same.
some parameters in the input file:
scf:
Dear Guoying,
> scf: k-mesh grids 10*10*10 (282kpoints in
> *.scf.out file)
> nscf: we give 121 kpoints along high symmetry direction
>
In order to find the Fermi energy, the code performs an integration in
k-space and this integration is of course nu
Dear Hande,
Thanks for your answer. I have got it.
Regards!
Guoying
i have two urgent problems.
One is that, when i make scf calculation of LAO/STO superlattice for
different kmesh, they got different fermi levers as well as the total
energy.
below is some results.
12*8*1 TOTEN = -348.979566 eV E-fermi : 4.7215
12*8*2 TOTEN = -348.98343746 eV E-fermi : 4.7500
12*8*
On Jun 12, 2013, at 9:38 AM, Yue-Wen Fang wrote:
> i have two urgent problems.
> One is that, when i make scf calculation of LAO/STO superlattice for
> different kmesh, they got different fermi levers as well as the total energy.
> below is some results.
> 12*8*1 TOTEN = -348.979566 eV E-ferm
Hello pwscf users,
I want to study my system by DOS calculations, I have a question about my
result. Fermi energy ?In SCF calculation is defferent from nscf calculation.
which of them is correct?
with the best regards.?
Farzad Molani,
Ph.D Student,
Department of Theoretical Physical Chemistry,
K
Dear Farzad Molani:
Is the difference big?
Maybe you do not do the convergence test about k-mesh or encut. If all
parameters are converged, nscf will give the same fermi energy with scf.
On Tue, Apr 12, 2011 at 4:34 PM, Farzad Molani wrote:
> Hello pwscf users,
> I want to study my syste
>>Dear Guoying
>>
>> scf: k-mesh grids 10*10*10 (282kpoints in
>> *.scf.out file)
>> nscf: we give 121 kpoints along high symmetry direction
>>
>>
>>In order to find the Fermi energy, the code performs an integration in
>>k-space and this integration is
Dear Wang,
In principle both the scf & nscf should give exactly the same value of Fermi
energy if your calculations are converged w.r.t. the k-point sampling
(since evaluation of Fermi energy involves numerical integration in
k-space). The fact that that the two procedures give different energies
Dear Prasenjit,
> If the difference in Fermi energy is quite large, what I would suggest is to
> increase the no. of k-points in the nscf cal. & redo it.
The fact that Guoying's nscf calculation was conducted along high symmetry
points suggests that it was to be followed by a band structure run.
dear hande,
i do wonder a point about fermi energy.
when we draw a bands along high symmetry points, which
values of fermi energy we should do align with ? the situation of 'nscf'
calculation with large BZ sampling ,or just
the 'bands' calculation along the high symmetry points ?
Bests,
On Wed, A
Dear Haiping,
the ONLY Fermi energy that is meaningful is the one corresponding to a
scf calculation... which is calculated consistently with the
corresponding charge density.
All nscf or band calculations are performed on grids which might give
non-regular sampling of the BZ... you should
hi,
as emphasized many times on this forum the correct fermi is the one
calculated with a k-mesh that is spread over the whole brilluoin zone
...NOT the one that comes out of a band structure calculation which
is from a k-mesh that is along symmetry directions.
s.auluck
--
...
>Dear Wang,
Dear Prasenjit,
>
>In principle both the scf & nscf should give exactly the same value of Fermi
>energy if your calculations are converged w.r.t. the k-point sampling
>(since evaluation of Fermi energy involves numerical integration in
>k-space).The fact that that the two procedures g
Dear Q.E Users.
I have a system of 4x4 graphene supercell, comprising 32 carbon
atoms. I sucessfully run all the calculations i.e scf,nscf and other
postprocessing such as DOS and PDOS. But the main problem i'm facing
currently is on the density of state. Usually, i consider zero to be my
fermi
bandgap and dispersion at zero.
When you do these calculations the Fermi level will rarely show up at
exactly zero.
Robert
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of Shamsu Abubakar
Sent: Wednesday, April 03, 2013 8:23 PM
To: pw_forum at pwscf
partment of Physics
University Putra Malaysia
From: Robert Hembree
To: 'Shamsu Abubakar' ; 'PWSCF Forum'
Sent: Friday, 5 April 2013, 1:17
Subject: RE: [Pw_forum] Fermi energy reference point shift from 0 to -2
Dear Shamsu
?
Your input file
Shamsu Abubakar' ; 'PWSCF Forum' <
pw_forum at pwscf.org>
*Sent:* Friday, 5 April 2013, 1:17
*Subject:* RE: [Pw_forum] Fermi energy reference point shift from 0 to -2
Dear Shamsu
Your input file and parameters are fine. When you plot the DOS you need to
shift your Fermi level to ze
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