The normal way the core density is generated by lcore is only within the
Muffin tins. If the file .lcore is present the core density outside the
Muffin tins is approximated using dstart. It should be in the User Guide.
If the core density noticeably spills out of the Muffin tins during init,
the
Dear prof Tran
I am sorry for the error of the gap value .
The gap value that i want to reproduce is 0.1 ev .
Thank you for your intersting
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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I am quite disturbed by some aspects of this thread. Trying to adjust the
U, the C in mBJ or something else in order to get a better "fit" to the
band gap verges on misleading science. If you are using the band-gap as a
calibrant and then intend to look at some other property, e.g. charge
transfer
I don't understand. In a previous email you mentioned an experimental
gap of 0.1 eV, and now you want to approach 1 eV. So, what is the
experimental value?
FT
On Wednesday 2016-11-23 12:40, Abderrahmane Reggad wrote:
Date: Wed, 23 Nov 2016 12:40:55
From: Abderrahmane Reggad
As I already wrote previously, 0.06 and 0.1 eV are very close to
each other such that it makes absolutely no sense to try to improve
further the agreement. Also, as mentioned by L. Marks, you need to
figure out if your procedure of searching for the method giving the
correct band gap is
To Prof Tran
Since the unmodified version of Beck-Johnson allows me to get 0.06 ev which
corresponds to the value of C parameter equal to the unity (01). I think
that to increase of this value would improve the gap value to 1 ev.
The question is: Which value for C parameter shall I use to get
Dear Prof Peter,
Please comment of my query when you get time:This is in the queue on my
previous query regarding CH3NH3PbI3:
>
> I used two strategy and got different results:
>
>
> The experimental band gap is 1.67 eV for orthorhombic lead halide
> perovskite.
>
> I ran two cases (with PBE);
>
Thank you again Prof Tran and Prof Laurence for your notes
and guidenesses.
For the procedure to searching the best method giving the best gap I am
looking for .
Best regards
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
Thank you Prof Laurence for your precious notes.
In my strudy and at the first step, I am intersting to 2 quantities: energy
gap and the magnetic moment.
I am using 3 methods which are the GGA+U, mBJ and EECE and I want to know
the effect of the exchange energy on these 2 quantities through
Dear Wie2k members,
For the response of reviewers comments, I have to do DFT+U calculation for
2H-AgAlO2 for Ag.
I did mBJ in paper and the band gap is in acceptable error (+/_2).
I took Ueff=6eV from a scientific report paper and performed calculations
with varying Ueff (from 5.0eV to 9eV
The total energy is not variational with respect to the number of
k-points, i.e. a lower total energy does not mean a better calculation
when you compare 2 k-meshes. Clearly the 1000k calculation should be better.
PS: The size of the basis set is variational: a larger RKmax has to give
you a
Dear Prof. Xavier
I could not see your reply (it was in spam).
I got the point.
Thank you very much Prof. Xavier and Gavin
Cheers!!!
Bhamu
On Wed, Nov 23, 2016 at 4:15 AM, Dr. K. C. Bhamu
wrote:
> Dear Prof Peter,
>
> Please comment of my query when you get time:This
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