Hi
How to calculate formation energy of a compound using Wien2k?
Best regards
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Dear WIEN2k user:
I am interested in the formation energy. I've searched the mailing address, but
I still can't get it. I found the definition of formation energy is like this
(Ga15MnN16 for example) :
formation energy = total ENE of Ga15MnN16 -15*total ENE for Ga metal in
standard state st
For searching the mailing list archive, refer to the webpage:
http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/
You can find previous posts on that topic. For example:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13078.html
http://www.wien2k.at/reg_user/faq/cohesive_e
I am interested in the formation energy. I've searched the mailing
address, but I still can't get it. I found the definition of formation
energy is like this (Ga15MnN16 for example) :
formation energy = total ENE of Ga15MnN16 -15*total ENE for Ga metal in
standard state structure - 1* total EN
We searched on the mailing list but could not resolve some of the issues and am
therefore writing to you for help.
1. We need to calculate the Formation energies for impurities in some
semiconductor material. Thus an algebra with the total energies of different
systems. I therefore need to know th
> 1. We need to calculate the Formation energies for impurities in some
> semiconductor material. Thus an algebra with the total energies of different
> systems. I therefore need to know the zero of my energy. I am not able to find
> where this value is written. Should be in case.scf0. Can you plea
Dear Prof Blaha
I am still not convinced that the zero of energy is not required.
When we are considering the differences in the single particle energies
for a particular system, I agree that the arbitrary number representing
the zero is not required since it cancels but for differences in total
Probably two issues are being confused here. The zero on the energy
scale *for the eigenvalues* is defined in wien2k as the average of the
potential in the interstitial. That is an arbitrary convention, and
this zero is needed to express the Fermi energy and to plot the DOS.
However, what
Message -
From: Stefaan Cottenier
Date: Tuesday, February 5, 2008 7:08 pm
Subject: Re: [Wien] Formation energy + some other querries!
To: wien at zeus.theochem.tuwien.ac.at
>
>
> Probably two issues are being confused here. The zero on the energy
>
> scale *for the eigenvalues
zero energy do you mean zero point energy?
>
>
> - Original Message -
> From: Stefaan Cottenier
> Date: Tuesday, February 5, 2008 7:08 pm
> Subject: Re: [Wien] Formation energy + some other querries!
> To: wien at zeus.theochem.tuwien.ac.at
>
> >
> >
> > Probab
; > Chandrika
> > Anjali :By zero energy do you mean zero point energy?
> >
> >
> > - Original Message -
> > From: Stefaan Cottenier
> > Date: Tuesday, February 5, 2008 7:08 pm
> > Subject: Re: [Wien] Formation energy + some other querries!
> > To:
Message -
From: "Nandan Tandon"
To: "A Mailing list for WIEN2k users"
Sent: Wednesday, February 06, 2008 4:46 PM
Subject: Re: [Wien] Formation energy + some other querries!
> By zero energy, we really meant the zero of the energy scale.
>
> Now i understand tha
;
> Sent: Wednesday, February 06, 2008 4:46 PM
> Subject: Re: [Wien] Formation energy + some other querries!
>
>
> > By zero energy, we really meant the zero of the energy scale.
> >
> > Now i understand that the formation energy can be calculated as:
> > Formati
> Also, just to confirm what Stefaan has said, if one does an atomic
> calculation for H, the total energy evaluated should be around 1Ryd?
In principle yes. But in practice it can be considerably off, due to
using LDA/GGA instead of the exact XC functional. It would be a nice
exercise to do
-bounces at
zeus.theochem.tuwien.ac.at] im Auftrag von Stefaan Cottenier [Stefaan.Cottenier
at fys.kuleuven.be]
Gesendet: Donnerstag, 7. Februar 2008 08:46
An: wien at zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Formation energy + some other querries!
> Also, just to confirm what Stefaan
>
>
> Von: wien-bounces at zeus.theochem.tuwien.ac.at
> [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Stefaan
> Cottenier [Stefaan.Cottenier at fys.kuleuven.be]
> Gesendet: Donnerstag, 7. Februar 2008 08:46
> An: wien at z
ally wonder
Ciao
Gerhard
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at
zeus.theochem.tuwien.ac.at] im Auftrag von Stefaan Cottenier [Stefaan.Cottenier
at fys.kuleuven.be]
Gesendet: Donnerstag, 7. Februar 2008 09:26
An: wien at zeus.theochem.tuwien.ac.at
Betreff: Re:
Le 7 f?vr. 08 ? 10:07, Gerhard Fecher a ?crit :
> If these are not the next questions then I really wonder
>
You are wonderful! Isn't it that physics is the science of predictions?
Cheers,
Gilles
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We searched on the mailing list but could not resolve some of the issues and am
therefore writing to you for help.
1. We need to calculate the Formation energies for impurities in some
semiconductor material. Thus an algebra with the total energies of different
systems. I therefore need to know th
Dear Sirs,
When comparing the formation energies of two charge states of an impurity in a
semiconductor as a function of the Fermi level, it is said that a correction
term must be added to align the electrostatic potential from the supercell with
the impurity (using a position far from the impu
Hello Marcelo,
You may do this by selecting an appropriate atom centered plane (with
reasonable width) and then setting npy = 1 in case.in5 before running
lapw5. See section 8.13.3 of the userguide for more details.
Best Regards,
Alay
On Thu, Apr 4, 2019 at 5:40 PM Marcelo Barbosa
wrote:
> De
Dear Alay,
Thank you very much for your help!
I am able to use your method to select the appropriate plane and the number of
points in that plane to be calculated using lapw5.
I just not entirely sure that I correctly understood the rest of the procedure
by reading the user’s guide.
Since I ne
--> Since I need to calculate the electrostatic potential, is following
method the correct approach? Is it also correct for spin polarized
calculations?
*For electrostatic potentials you should be using case.vcoul. I don't think
that the magnetic order matters here since there is only one output fo
Thank you very much for your help!
Best regards,
Marcelo
> On 11 Apr 2019, at 16:16, SM Alay-e-Abbas wrote:
>
> --> Since I need to calculate the electrostatic potential, is following
> method the correct approach? Is it also correct for spin polarized
> calculations?
> For electrostatic pote
I think this conversation has gone in an incorrect direction. What you are
trying to do is align the relative energies/potential as there is an offset
due to subtraction of the mean inner potential (to avoid singularities)
that is different for charged and non-charged cells.
With a pseudo-potentia
Dear Professor Laurence Marks,
Thanks for your suggestion.
Will it be better to compute the offset with electrostatic potentials
method for compounds containing small atoms like N, O etc. (special case H)
since only 1S core energies are available in these cases? I through
"preferred method" in JAP
Dear Prof Laurence,
First of all, thank you for stepping into the discussion and for clarifying the
difference between a pseudo-potential calculation and an all-electron code in
this situation.
Can I then use the core energies obtained using for example "grep :1S case.scf”?
By the way, I have
What you are trying to do is generate an estimate of the energy dV*Q where
dV is the potential offset, and Q is your charge. The atoms by the charged
defect will not be close to the same as the bulk, you want one which is far
enough away that it is a viable reference state. You then compare this to
Dear Prof Laurence,
You say that Wien2k does not attempt to do any of the charged cell corrections
that are in the literature, so besides the alignment of the electrostatic
potential (or aligning the core states, as you suggested) are there other
correction terms that must be taken into account
You have a lot more work to do!
1) mBJ is tuned to give good band gaps. However, it does not give
valid total energies. Since you need good total energies you cannot
use it.
2) PBE is OK (with the other errors you will have), although SCAN is
better. I would consider SCAN + PBEsol for the potenti
Dear Prof Laurence,
I followed your advice and ran the simulations using PBEsol and then using SCAN
afterwards.
The calculation of the thermal transition energy using PBE and PBEsol give
close results (0.46 eV vs 0.38 eV respectively) but using SCAN I’m getting a
very small result (0.09 eV).
T
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