Dear Iurii;
I understand your point about the accuracy of ortho-atomic projector; but the
stress and force calculations are not implemented in QE for this type of
projection. Is there any way to get around this?
Best regards;
Mona Asadi Namin
Graduate student
Center for simulational physics
What is the name of metal atoms of HEA?
Thanks
With regards
SUNIL
Dr. Sunil Kumar
Ph.D (Chemical Engg. IIT Delhi)
M.Tech (Chemical Engg. IIT Delhi)
B.Tech (Chemical Engg. IET-CSJMU Kanpur)
Scientist-C
CSIR-National Metallurgical Laboratory Jamshedpur-831007
http://www.nmlindia.org/
On Wed, Aug 26, 2020 at 5:05 PM Ranasinghe, Jayangani
wrote:
I am using qe 6.2.2 for calculating electron relaxation time using with the
> epw package.
>
really? there is no such version: qe 6.2.1 maybe?
About your problem: the 6.2.1 version is almost 3 years old. Nobody has the
time to look
Dear QE community
I am using qe 6.2.2 for calculating electron relaxation time using with the epw
package. This calculation needs scf, ph, nscf and epw programs to run to the
given order. Because of this calculation is computationally demanding and has
many factors to optimize to get a
Dear Expert,
I want to perform a 'scf' calculation for a Quasi Random Structure (SQS).
It is FCC. In the book chapter titled, "Applications of Special
Quasi-random Structures to High-Entropy Alloys", by Michael C. Gao,
Changning Niu, Chao Jiang, and Douglas L. Irving, the lattice vectors are
Dear Sergey,
> I have more general question - it seems that whole idea to use U correction
> if the system under study is metallic in plain DFT, and using DFT+U brings
> the system to the correct ground state. The system I study is a MOF with Mn
> atoms. It is already insulating (band gap
Dear everyone,
Recently, I used pwscf to calculate the phonon frequency, and I got the
dynamical matrix file. Now i want to know the direction of vibration for
the atoms, and there are six rows listed in the file that displays in
accessory, and I want to know the specific meaning, please help
Dear Iurii, Lorenzo Thanks for prompt reply. I'll compare properties of the system I'm investigating, using both projection types. I have more general question - it seems that whole idea to use U correction if the system under study is metallic in plain DFT, and using DFT+U brings the system to
Dear Antoine,
> As the resulting U are drastically different (>1eV),
> what is the criterium that we should use to decide wich is the "good"
> projector for a given system?
In Quantum ESPRESSO, two types of projectors are supported for DFT+Hubbard:
"atomic" and "ortho-atomic". In other codes
Dear Iurii,
As the resulting U are drastically different (>1eV),
what is the criterium that we should use to decide wich is the "good" projector
for a given system?
Regards,
Antoine Jay
LAAS-CNRS
Toulouse, France
Le Mercredi, Août 26, 2020 11:13 CEST, Timrov Iurii a
écrit:
Dear Sergey,
Dear Sergey,
As Lorenzo said, yes this is expected. Ab initio U depends on the Hubbard
manifold, i.e. which projector functions are used (e.g. atomic, orthogonalized
atomic, Wannier functions, you name it). So it is absolutely important to
report in papers which projector functions were used
Is it expected behavior?
Yes,
kind regards
Thanks,
Sergey
--
Lorenzo Paulatto - Paris
___
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users mailing list users@lists.quantum-espresso.org
Hello, I am using a hp.x code to calculate U correction in Mn-based material. I found if using different U_projection_type, the resulting "U" is different: U_projection_type = 'ortho-atomic' ; U = 4.53 eVU_projection_type = 'atomic', U = 3.06 eV Is it expected behavior? Thanks, Sergey
Hello QE users
I want to determine the t2_g and e_g of d bands in my BAND STRUCTURE and
plot it like this picture bellow.
[image: Untitled.png]
I am wondering if somebody helps me to do that in QE.
Best regards
Vahid
--
-
Mohaddeseh
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