Hello Prasad,
it is the scf calculation that is not convergence, the fact that you are
doing a "relax" is not relevant in this case. Because you are using
DFT+U, this is unfortunately often the case. The usual reccomendations
apply:
Dear users,
I am studying the properties of Ilmenite using Quantum Espresso 7.2. I have
performed a relax calculation for the ilmenite structure but after 400
iterations convergence is not achieved. I have restarted those calculations
again but have not achieved convergence.
I have attached the
Dear Saiyed,
it is better if next time you also include output, just to understand what
is not converging.
In this case:
i) for convergence issues of the electronic self-consistent cycle, you
should always try to reduce mixing_beta to 0.3, 0.1, 0.05 ...
ii) before running ANY calculations,
Dear Dr. Cantele,
Thank you for your response.
I tried the steps that you mentioned. However, it still didn't converge. I
am following this paper as the benchmark :
https://doi.org/10.1016/j.cej.2024.148940
I have used the norm conserving pseudopotentials from Pseudodojo website as
USPP/PAW
Dear Saiyed,
when convergence issues show up there are several tricks you might
consider, one of these is certainly reducing mixing_beta,
another could be increasing degauss.
However, before trying any trick to cure a calculation particularly
difficult to converge, as a rule of thumb the first
Dear users,
I am working with calcite in Quantum Espresso 7.1. I want to perform a
vc-relax calculation for 3 layers of calcite but after 100 iterations
convergence is not achieved. I changed the mixing beta but it did not work.
I have attached the input file with this mail. Kindly let me know
9776217432
De: users en nombre de Iurii TIMROV
via users
Enviado: lunes, 14 de febrero de 2022 3:53
Para: users@lists.quantum-espresso.org
Asunto: Re: [QE-users] convergence NOT achieved using DFT+U
Dear William,
Do not forget to indicate your affiliation when
users
Enviado: lunes, 14 de febrero de 2022 3:53
Para: users@lists.quantum-espresso.org
Asunto: Re: [QE-users] convergence NOT achieved using DFT+U
Dear William,
Do not forget to indicate your affiliation when posting on this forum.
> Hubbard_U(1) = 3.4 (this value I took from a paper: Ay
On Mon, Feb 14, 2022 at 10:53 AM Iurii TIMROV via users <
users@lists.quantum-espresso.org> wrote:
> conv_thr= 1e-5
>
> This is too large. You should use 1e-10 -- 1e-15
>
It depends upon which quantities one wants to calculate. 1e-5 is definitely
too large except for quick and dirty
1 21 69 34 881
http://people.epfl.ch/265334
From: users on behalf of Antonio
Pancho Ramirez
Sent: Monday, February 14, 2022 10:27:42 AM
To: users@lists.quantum-espresso.org
Subject: [QE-users] convergence NOT achieved using DFT+U
Dear Members,
I have been work
Dear Members,
I have been working with LiCoO2 and CoO2, performing DFT calculation to
determine the intercalation potential. However, when it comes to CoO2 after
adding the Hubbard correction (DFT+U) convergences cannot be reached. I have
just added two lines to the original input file:
elopers
>
> Cc: users@lists.quantum-espresso.org
> Subject: Re: [QE-users] [QE-developers] Inquiry: Quantum Espresso
> Message-ID: <572f8e8c-a7b5-4a2f-8181-f6b7aeb70...@ccs.tsukuba.ac.jp>
> Content-Type: text/plain; charset=utf-8
>
> Dear Galina,
&
Thank you so much for your previous help!
Unfortunately, I can not understand why my calculations are
not converged after 500 iterations. I would appreciate any suggestions.
Here is the input file:
a = 1.71960e+01
c = 2.86600e+00
degauss
Hi Reem Abdel-Kader Ibrahim
It is very difficult to converge spin orbit based calculations ( very very
difficult) by taking GGA based potentials. Try to converge it by taking LDA
type flavor ( pz potentials) and in relaxation avoid soc to get quick
convergence. You can add spin-orbit in scf
Hello Pooja,
please recheck you structure, the positiont of the atoms do not look like the
ones in the reference you provide, and the lattice type doesn not seem to match.
kinds regards
--
Lorenzo Paulatto - Paris
On Apr 13 2021, at 8:56 am, Pooja Vyas wrote:
> Dear users,
> I'm trying to do
Dear users,
I'm trying to do scf calculation of teragonal I4/mcm CaSiO3. Following is
my input. The parameters A and C as well as atomic positions are taken from
materials project https://materialsproject.org/materials/mp-3387/ .
However, energy doesn't converge after 100 iterations.
Hi, Reem
> but when I have tried to run the calculation with your new
> parameters, I have had the same error.
I attached the input file, 'relax.in.txt’.
And only the ’scf accuracy’ lines of the output file are shown
below since the last my message including the large output file was
rejected
Dear Mr.Kazume NISHIDATE,
Thanks a lot for your help, but when I have tried to run the calculation
with your new parameters, I have had the same error. Also I used a small
value for mixing_beta < 00.1, having the same error. Is there any problem
from me?
On Fri, Mar 12, 2021 at 5:46 AM Kazume
On Fri, Mar 12, 2021 at 11:46 AM Kazume NISHIDATE
wrote:
> - nspin:- the noncolin and nspin are conflicting flags, both should
> > not be present within the same calculation
>
very true, but in practice there is no problem if both are present, as long
as they are consistent.
Paolo
--
Hi, Ream:
You should use smal value for the mixed_beta.
Attached is the example of the input file of your system which reached
to the first scf state at the 50 iterations.
convergence has been achieved in 50 iterations
Entering Dynamics:iteration = 1
This
Thanks alot Mr. kazume for your reply, when i didn't specify nspin, it gave
me the same error, as the default value for nspin in noncollinear
calculation is 4.
On Thu, Mar 11, 2021, 6:26 PM Kazume NISHIDATE
wrote:
> Just a note:
>
> According to the manual, the nspin=4 and the noncolin
> may be
Just a note:
According to the manual, the nspin=4 and the noncolin
may be conflicting flags. 'Both should not be present
within the same file.'
> 2021/03/12 7:56、Reem Abdel-Kader Ibrahim のメール:
>
> nspin=4,
>
> noncolin= .true. ,
> nspin = 4 :
Dear users,
I have done a spin-polarized calculation for doped graphene nanomesh, but
when I have tried to add the spin-orbit coupling, the convergence for
relax-calculation did not achieve after 100 iterations. I have not changed
anything in the input file except the PPs and nspin, also I have
I can recommend, as a first step, to use the older 0.3.1 for Fe; it is also
the recommended pseudo here
https://www.materialscloud.org/discover/sssp/plot/precision/Fe
I am not sure why, but I also had some problems with the 1.0.0 PP;
HTH!
Chris
--
Postdoctoral Researcher
Center for Quantum
Dear Seyed Mehrdad Zamzamian
If you didn't try it yet, you may try to start from the structure
obtained by performing a calculation with NC or PAW pseudopotentials.
You can also (carefully) try to use this key
scf_must_converge=.false.,
/
It forces the geometry step even if the
With regards
Maybe my question is very repetitive but i could found nothing in the forum
to help. I am trying to run a vc-relax for cementite structure using
GGA-USPP. The problem is that i cannot achieve any convergence even after
1000 iteration. The total energy fluctuates in the order of ~0.1!
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