Dear Eleftheria,
the standard DFT+U implementation has always been available for GGA
pseudopotentials (even when it was called with its historical name, LDA+U),
because it does not depend, in fact, on the functional you are correcting. The
extra piece in the Hamiltonian only needs atomic occupa
Dear Eleftheria
Definitely yes, and since many years! This is likely the main reason
for the name update from LDA+U to DFT+U, AFAIK.
HTH
Giuseppe
Quoting Eleftheria Gkogkosi :
> Hello,
>
> Is DFT+U (formerly known as LDA+U) now expanded to apply to GGA
> pseudopotentials?
> I have tried this f
Hello,
Is DFT+U (formerly known as LDA+U) now expanded to apply to GGA
pseudopotentials?
I have tried this flag with PBE functionals and it helps convergence.
But is this combination acceptable?
--
Eleftheria Gkogkosi
Applied Mathematics & Physics Dept.
National Technical University of Athens
Respected Sir,
Thank you for the detailed information.
I will go through those papers.
Regards,
Ghadiyali Mohammed Kader,
Research Scholar,
Dept. of Physics,
University of Mumbai.
From: Thomas Brumme
Sent: Monday, January 8, 2018 6:26 PM
To: Mohammed Gha
Dear Ghadiyali Mohammed Kader,
the paper by Meyer and Vanderbilt does include a discussion about the
"dipole correction".
The whole story (why a dipole correction is needed) is actually a little
bit more involved and
not so important - you just need to know, that if you want to simulate a
Respected Sir,
Thank you for the inputs.
Can you suggest any paper/s where the dipole interaction is explained?
The paper by Meyer and Vanderbilt do not cover it.
Regards,
Ghadiyali Mohammed Kader,
Research Scholar,
Dept. of Physics,
University of Mumbai.
___
Dear Dr. Paolo,
Just to check, these are the two results done on a same structure (ibrav 4)
and level of convergence but with different pseudos. One with PW91 and
the other with PBE. PW91 seems to offer correct results on mode symmetry
analysis. The optical frequency values are however close..
Dear Ghadiyali Mohammed Kader,
the paper by Meyer and Vanderbilt is fine - no use to read the one by
Bengtsson.
In general, you can apply an electric field using the sawtooth potential
in every
system with at least one non-periodic direction. Note that you need to
place the
potential jump (i.e
Respected Sir,
Thanks for the information.
Actually, I had checked this paper: Meyer and Vanderbilt, PRB 63, 205426 (2001)
And was not able to find any details regarding the parallel field, I would read
the other paper as well, thanks for the reference.
I do have an additional question, is
Dear Ghadiyali Mohammed Kader,
there was no input file attached to your mail. Anyway... The electric
field via "tefield"
can only be used in systems where you have a vacuum region in which you
can place
the potential jump. Maybe you should have a look at, e.g.,
L. Bengtsson, Phys. Rev. B 59,
Respected Sir,
Thanks for the input.
But, if one is dealing with a bulk system with no vacuum then the potential
jump would be in the system?
Regards,
Ghadiyali Mohammed Kader,
Research Scholar,
Dept. of Physics,
University of Mumbai.
From: Thomas Brumme
Se
Dear Ghadiyali Mohammed Kader,
applying the electric field parallel to the system, thus placing the
potential jump "into" the system
makes no sense and is wrong. Yet, if you provide more details on what
you actually want to do,
someone might be able to help.
Regards
Thomas
On 08.01.2018 08:
It's a compiler problem. I think that in the development version there is a
workaround, but I am not sure
Paolo
On Wed, Dec 27, 2017 at 5:54 PM, David Foster
wrote:
> Dear Users,
> Compiling 6.2.1 version with intel cluster studio 2015 I get following
> error:
>
Pseudopotentials do not affect symmetry. I would try to reduce the
convergence threshold for both the scf and the phonon calculation
On Mon, Jan 8, 2018 at 5:16 AM, Sitangshu Bhattacharya <
sitang...@iiita.ac.in> wrote:
> Dear Zhishuo,
>
> Check your scf report file. This same mode symmetry shoul
Dear all
I am getting below mentioned error while running lambda.x to calculate Tc.
I am using 6.1 version
"forrtl: severe (64): input conversion error, unit 4, file
/group1/qurat/q-e_schrodinger-6.1-2017-3/working/try/try/
zrh6_try/elph_dir/elph.inp_lambda.1
Image PC
Dear All,
Is it possible to use the sawtooth method as I require smearing for applying
electric field parallel to a system?
I do understand the parameter edir can be used to specify the direction, but it
also specifies the direction of vacuum.
I mean, I have a vacuum along the z-direction an
-- Forwarded message --
From: Sudha Priyanka
Date: Thu, Jan 4, 2018 at 12:24 PM
Subject: Elastic constant calculations
To: PWSCF Forum
Dear Experts,
Can anyone tell me how to interface elastic with qe? Please guide me
step by step.
With warm regards
Sudha Priyanka G
Assistan
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