Hello all,
Thank you for the prompt response. I would like to provide an update
regarding the convergence issue. QE 7.3 performs significantly better in
handling spin-polarized calculation with mGGA functional, I did a
comparative SCF calculation using r2SCAN on QE 7.2 and 7.3. In summary,
QE7.3
Dear Jing Lian Ng
We finished the release just before the holidays, and the package will be soon
available on the website .
Pietro
On 27/12/23 08:34, Jing Lian Ng wrote:
Hello Dr Delugas,
Pardon me if I am not replying to the thread correctly. I checked the QE
homepage and the latest
Hello Dr Delugas,
Pardon me if I am not replying to the thread correctly. I checked the QE
homepage and the latest release was only up to v7.2. Did you know where can
I compile QE v7.3?
Thank you and best regards,
Jing Lian Ng
2nd Year PhD Student at University of Texas
On Mon, Dec 25, 2023 at
Dear Jing Lian
We recently made a change in the routine that mixes the kinetic energy density
for the spin polarized case. This improves significantly the convergence of
metaGGA spin polarized calculations, it is available in the new qe release 7.3
( the tag has just been done in the
Hello all,
I am performing spin polarized calculation with SCAN functional on nickel
oxyhydroxide system (NiOOH) and ran into convergence issue in my SCF
calculation. Dr Yi-Min Ding reported a similar issue (
https://lists.quantum-espresso.org/pipermail/users/2023-March/050277.html)
and someone
Hello Nithish
Yes, that is for ecutrho, not for ecutwfc. Pwscf manual clearly mentioned
all the details. Generally ecutwfc vary from 50 to 150 (you can go beyond
100 if you have good computational power) and ecutrho depends on the
pseudopotential, 4 or 8 time value of ecutwfc.
Best wishes
Regard
Hello Jayraj Anadani
I checked for convergence the total energy up to the third decimal with
respect to ecutwfc. Isn't it required?
Thanks
Nithish Sriram
On Sun, Dec 17, 2023 at 7:32 PM Jayraj Anadani
wrote:
> Hello
> First, select appropriate value of ecutwfc, it looks like so much high in
Hello
First, select appropriate value of ecutwfc, it looks like so much high in
your input file. And remove first number of bands value.
On Fri, 15 Dec, 2023, 10:06 pm Nithish Sriram MKU-SCHOLAR, <
fos10...@mkuniversity.org> wrote:
> Dear all
>
> I am trying to perform a relaxation calculation
Dear all
I am trying to perform a relaxation calculation on Cu2O supercell (47
atoms) with a substitutional dopant and Cu vacancy. The forces between
atoms are not converged. What could possibly be wrong, someone kindly guide
me. I first performed a relaxation calculation with dopant alone and
Dear QE user,I am a beginner at quantum espresso , until now i did the
simulation i never faced the convergence issue but this time i am facing it and
the problem is i tried various means available to converge it i am trying to
doped nickel atom on borophene sheet while trying to validate a
SOC effect on magnetic
insulator (Nuttachai Jutong)
--
Message: 1
Date: Mon, 11 Jul 2022 16:45:25 +0200
From: Banhi Chatterjee
To: users@lists.quantum-espresso.org
Subject: [QE-users] Convergence issue with the mbJ TB09
have a look at the libxc
section in the user_guide).
Cheers,
Fabrizio
From: users on behalf of Banhi
Chatterjee
Sent: Monday, July 11, 2022 4:45 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Convergence issue with the mbJ TB09 functional
Dear uses
Dear uses and developers,
I am trying to run a calculation (with QE v 6.7 ) with the mbJ
functional using the following input:
degauss = 1.0049585400d-02
ecutrho = 6.00d+02
ecutwfc = 6.00d+01
ibrav = 0
nat = 16
nosym = .false.
ntyp = 3
occupations =
Dear Bhamu,
you better use two different kinds for the Fe in octahedral sites: one for
2+ the other for 3+. they are likely to have different U's as well.
Matteo
Il giorno mer 1 dic 2021 alle ore 11:34 Dr. K. C. Bhamu
ha scritto:
> Dear Dr. Matteo,
>
> Thank you very much for the quick
.epfl.ch/265334
> --
> *From:* users on behalf of
> Matteo Cococcioni
> *Sent:* Wednesday, December 1, 2021 9:47:06 AM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* Re: [QE-users] convergence issue in DFT_U+V calculation
>
> the fourth itera
Dear Dr. Matteo,
Thank you very much for the quick response.
Yes, I am doing vc-relax in between each step. Doing vc-relax without
adopting geometry information from the previous run. I am only supplying
the HP file containing U+V obtained from the previous run for the vc-relax
for the next
teo
Cococcioni
Sent: Wednesday, December 1, 2021 9:47:06 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] convergence issue in DFT_U+V calculation
the fourth iteration does not look too good to me as the U for Fe2 is suddenly
going from 4.31 to 0.7.
Fe3O4 is a difficult system of its own. are
the fourth iteration does not look too good to me as the U for Fe2 is
suddenly going from 4.31 to 0.7.
Fe3O4 is a difficult system of its own. are you sure that all the Fe1 are
of the same kind (3+)? The system is for sure
a mixed valence one but I don't remember how this matches its magnetic
Dear Iurii,
This is from the calculation without nbnd in QE input file (QE input and HP
input are supplied at the end of this email).
I am trying to get a converged value of U+V. Up to four steps, all the
calculations seem to be fine (other than the converged value of U+V). But
in the 5th step, I
ch/265334
From: users on behalf of Dr. K. C.
Bhamu
Sent: Monday, November 29, 2021 7:26:08 AM
To: Quantum Espresso users Forum
Subject: [QE-users] Convergence issue in HP code with nbnd
Dear Iurii,
As per our previous conversation, I am running my Fe3O4 case with nbnd and
without nbnd.
Dear Iurii,
As per our previous conversation, I am running my Fe3O4 case with nbnd and
without nbnd. It seems that calculations without nbnd is running file
(second self-consistent calculations has finished based on U+V from 1st
SCF) but with nbnd, I see HP calculations are not converging for
Hi Mayuri,
Please try to more extra bands by using nbnd, it usually helps convergence.
Jibiao Li
--Original--
From:
"Quantum ESPRESSO users
Dear QE users,
I am experiencing an issue while incorporating SOC in the system. I have
tried with relax, using different pseudopotentials (PAW, USPP, ONCV),
varying convergence threshold, increasing electron maxstep, varying
K-points etc in the input file. But still the convergence is not
Dear QE Users
I am trying to converge a beta-Ni(OH)2 structure with five layered 3x2x1
supercell for 10(-1)0 surface (you can find the input and output files for
bulk, clean surface and OH adsorbed surface from here [1] along with PPs)
with QE version 6.6.
For the clean surface (without any
Dear QE experts
I am having a trouble to converge the scf of my system. It is nearly hanging at
the;
iteration #*** ecut= 100.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 5 eigenvalues not converged
ethr = 9.20E-10, avg # of iterations = 23.5
for
Dear QE experts
I am having a trouble to converge the scf of my system. It is nearly hanging at
the;
iteration #*** ecut= 100.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 5 eigenvalues not converged
ethr = 9.20E-10, avg # of iterations = 23.5
for
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