k2 nk3 sk1 sk2 sk3) will take care
of the number of k-points dynamically (in the course of relaxations).
Bests,
Mahmoud
From: Marcelo Falcão de Oliveira via users
To: Mahmoud Payami Shabestari , Quantum ESPRESSO users
Forum
Date: Wed, 14 Dec 2022 15:06:58 -0300
Subject: Re: [QE-users] on k-
Hi All.
I wonder if there is an option to specify the k-point mesh in BZ in the form
of uniform k-point density.
Any comments is highly appreciated.
Bests,
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504
DOES_NOT_READ the density from saved file and
ONLY_READS wfcs from the saved files.
Thank you again.
Bests,
Mahmoud
From: Mahmoud Payami Shabestari via users
To: "Matteo Cococcioni" , "Quantum ESPRESSO
users Forum"
Date: Tue, 13 Dec 2022 14:54:45 +0330
Subject
te U at least).
if you restart a DFT+U calculation from a previous one, reading the
potential that was saved,
the code will automatically read also the occupations. I don't think you can
read only the occupations at the moment, although it would not be hard to
implement.
Best regards,
Matt
,
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns
,
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about
regards,
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns
Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
From: Mahmoud Payami Shabestari
Sent: Tuesday, December 6, 2022 4:22:32 AM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Hubbard_occ()
Dear Iurii
it from pseudo, as mentioned in the userguide.
Bests,
Mahmoud
From: Iurii TIMROV via users
To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users
Forum"
Date: Tue, 6 Dec 2022 05:28:19 +
Subject: Re: [QE-users] Hubbard_occ()
I would try to download the latest QE version f
.com/QEF/q-e/-/merge_requests/1973/diffs
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
From: Mahmoud Payami Shab
?
Thank you in advance.
Best regards,
Mahmoud
From: Iurii TIMROV via users
To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users
Forum"
Date: Mon, 5 Dec 2022 14:50:14 +
Subject: Re: [QE-users] Hubbard_occ()
> I am testing the "Hubbard_occ(ityp,i)" variabl
Dear All,
I am testing the "Hubbard_occ(ityp,i)" variable in QE-7.1 to override
reading the occupation from pseudopotential. It seems that it is not
functioning yet?! I get the same results for different values of
Hubbard_occ.
Any comment is highly appreciated.
Bests,
Mahm
9 34 881
http://people.epfl.ch/265334
From: users on behalf of Mahmoud
Payami Shabestari
Sent: Wednesday, November 30, 2022 9:19:52 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Last SCF step of a vc-relax job in DFT+U
I found the following statement in release-notes:
New in 6.7 versi
of this choice? Does it inform about possible
transition among metastable states?
Mahmoud
From: "Mahmoud Payami Shabestari"
To: "users@lists.quantum-espresso.org"
Date: Wed, 30 Nov 2022 10:49:09 +0330
Subject: [QE-users] Last SCF step of a vc-relax job in DFT+U
Dear Al
using
QE-7.1.
Does it mean that in the last scf run of vc-relax the diagonalised
ocuupation matrices are used instead of the values specified in the input?
Thanks in advance.
Best regards,
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504
ahmoud Payami Shabestari
Date: Tue, 29 Nov 2022 07:43:41 +0100
Subject: Re: [QE-users] scf convergency depends on the number of mpi
processes !!!
On 29/11/2022 06:01, Mahmoud Payami Shabestari wrote:
> Could you please give me an advice on how can I compile PWscf with any
> desired higher pre
vergence, or convergence towards a different final state (DFT+U
seems to be especially unstable in this respect).
If you are using some exotic, little tested feature, it is conceivable
that some overlooked bug in parallelization exists. In this case, the
problem is easily reproducible and clearly bou
so.org/msg42591.html
Sincerely,
Takahiro
---Sender---
Takahiro Chiba
Graduate school of CSE, Hokkaido University, Japan
Group: https://www.cse.hokudai.ac.jp/en/lab/725/
Mail: takahiro_ch...@eis.hokudai.ac.jp
On Tue, Nov 29, 2022 at 1:05 AM Mahmoud Payami Shabestari via users
wrote:
ng-double) to cure this problem, but some other numerical
problems happened in vc-relax job.
I would appreciate if anybody helps to understand the roots of this
dependency and how to control it.
Bests,
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
Email: mpay...@a
Dear Kazume,
Thank you very much for your response.
QE-6.7 works fine without that error.
Best regards,
Mahmoud
Dear Mahmoud Payami,
> 2022/11/17 23:21、Mahmoud Payami Shabestari via users
のメール:
>
> After the first scf, I get the error message:
>
> ERROR(FoX)
>
fixed before v.7.1 was released
Paolo
Any comments is highly appreciated.
Bests,
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504
-----------
Mahmoud Payami
Professor of Physics
Theoretical & Computational
Dear Iurii,
Many thanks for your detailed explanation. I am convinced.
Best regards,
Mahmoud
From: Iurii TIMROV
To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users
Forum" , Paolo Giannozzi
Date: Fri, 23 Sep 2022 09:35:42 +
Subject: Re: [QE-users] Some inconsisten
del on DFT.
If one would compare "DFT+U+ortho-atomic" with the "orbital-dependent HSE"
method, can one be certain that the latter is still much more
computationally expensive than the former?
Thank you in advance.
Bests,
Mahmoud
From: Iurii TIMROV via users
To: Pa
the time to calculate force becomes larger than the time for
just one iteration.
Do you see any un-normal behavior in force calculation routine?
Thank you very much for your comments.
Bests, Mahmoud
From: Paolo Giannozzi
To: Mahmoud Payami Shabestari , Quantum ESPRESSO users
Forum
Date
is not used if you explicitly specify the
parallelization options (e.g. with -nk N -nd M). For the original
problem: one has to see under which exact coonditions it happens
Paolo
On 20/09/2022 05:01, Mahmoud Payami Shabestari via users wrote:
> Dear QE Developers,
> Hi.
> Kindly, when
n?
How can one disable this automatic optimization?
Thank you in advance.
With Best Regards,
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504
___
T
I generated proper FR-USPP with the mentioned properties, and now it works
amazingly.
Bests,
Mahmoud
From: Mahmoud Payami Shabestari via users
To: "Iurii TIMROV" , "Quantum ESPRESSO users Forum"
Date: Thu, 18 Aug 2022 20:39:29 +0430
Subject: Re: [QE-users] QE-7.1 d
ulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
From: Mahmoud Payami Shabestari
Sent: Thursday, August 18, 2022 9:16:32 AM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-use
occupations is not allowed
%%
Best regards,
Mahmoud
From: Iurii TIMROV via users
To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users
Forum"
Date: Mon, 15 Aug 2022 17:02:21 +
Subject: Re: [QE-users] QE-7.1 does not support NCPP
sts/1948/diffs
HTH
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
From: Mahmoud Payami Shabestari
Sent: Monday, Aug
Dear Prof. Stefano Baroni,
Hi.
I would like to apologize if something went wrong, and also would like to
thank for your advice.
I will do my best to respect the QE community's policies, as always tried.
With my best wishes,
mahmoud
---
Mahmoud P
, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
From: users on behalf of Mahmoud
Payami Shabestari via users
Sent: Monday, August 15, 2022 12:10:30 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] QE-7.1 does not support NCPP
Dear QE-7.1 Developers,
Kindly, I tried to test
%
I would be grateful for any solution for this problem.
Best regards,
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504
___
The Quantum
Dear QE-7.1 Developers,
Hi.
For an atom having two localized uncompleted orbitals (say "d" and "f"), it
seems in DFT+U approach it is better to take that orbital with less
electrons as the "background part".
Any comments is highly appreciated.
Best regards,
Mahmoud
---
t;for the sake of transparency"?
Cheers,
mahmoud
From: Stefano Baroni
To: Mahmoud Payami Shabestari , Quantum ESPRESSO users
Forum
Cc: Iurii Timrov
Date: Fri, 12 Aug 2022 15:03:14 +0200
Subject: Re: [QE-users] different eigenvalues results for PW/example08 in
QE7.1 and Q
Dear Iurii,
If you permit, I will sent the two inputs and outputs to your private email
address.
Mahmoud
From: Iurii TIMROV via users
To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users
Forum"
Date: Fri, 12 Aug 2022 08:14:04 +
Subject: Re: [QE-users] different e
Dear Iurii,
Hi.
Thank you for your reply.
I guessed that this new feature in the QE is not complete. However, my needs
were met.
I highly appreciate the Developers for Easy-Coding the Hubbard feature in
QE.
Best regards,
Mahmoud
From: Iurii TIMROV
To: Mahmoud Payami
It seems that the second localized orbital is treated as "background part"
and accidentally(?!) the eigenvectors of its nod-degenerate eigenvalues are
set to 1.0 !
mahmoud
From: "Mahmoud Payami Shabestari"
To: "Quantum ESPRESSO users Forum"
Date: F
Thank you in advance.
Best regards,
mahmoud
From: Stefano de Gironcoli
To: Mahmoud Payami Shabestari via users
Date: Thu, 11 Aug 2022 21:19:56 +0200
Subject: Re: [QE-users] syntax of using starting_ns_eigenvalue for two
different localized orbitals of the same atom
suppose your Hubba
.
Any comments is highly appreciated.
Best regards,
Mahmoud Payami
---
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504
Of course those two configurations lead two two different meta-stable states
that if one is looking for the GS it does not make a significant problem.
Mahmoud Payami
From: "Mahmoud Payami Shabestari"
To: "Iurii TIMROV" , "Quantum ESPRESSO users Forum"
), that the results of
energy and geometry were different for the same input !!!
Does this imply that the old versions are bug-fixed in QE-7.1?
Best regards,
Mahmoud
From: Iurii TIMROV
To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users
Forum"
Date: Thu, 11 Aug 202
.
But the final results for E_tot are similar.
I would highly appreciate if somebody please provide comments on this issue.
With best regards,
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504
Dear Federico,
Hi.
I had the same issue.
m4 is one of the Linux packages that is needed and you have to install it
before configuration of QE.
If you have downloaded the QE-7.1 from the official QE download site, then
you wont need any thing more.
Bests,
Mahmoud
NSTRI, AEOI, Tehran,
Dear Iurii and the Team,
Thanks All.
Mahmoud
From: Iurii TIMROV via users
To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users
Forum"
Date: Wed, 29 Jun 2022 17:49:02 +
Subject: Re: [QE-users] QE-7.1 and DFT+U
Dear Mahmoud,
> ...is reproducible usin
it is "YES" !
So, I am mostly convinced that in the new release the "hard-coded" has been
promoted to the "easy-coded"
without any significant changes in the code.
Thank you so much for your patience.
Best Wishes,
Mahmoud
From: Iurii TIMROV
the input similar to that of example:
HUBBARD {atomic}
U U1 4.0
U U2 4.0
where U1 and U2 are two kinds of U atoms in 1k-AFM.
Should I add something more in the input?
Thank you in advance.
Best regards,
Mahmoud
From: Iurii TIMROV via users
To: Mahmoud Payami Shabestari
; I do not understand what you mean.
Thank you again.
Best regards,
Mahmoud
From: Iurii TIMROV via users
To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users
Forum"
Date: Wed, 29 Jun 2022 11:44:03 +
Subject: Re: [QE-users] QE-7.1 and DFT+U
Dear Mahmoud,
land
> +41 21 69 34 881
> http://people.epfl.ch/265334 <http://people.epfl.ch/265334>
> --------
> *From:* users on behalf of
> Mahmoud Payami Shabestari via users
> *Sent:* Wednesday, June 29, 2022 1:16:53 PM
> *To:* users@lists.quantum-espresso.org
> *Subject:* [QE-users] QE
st regards,
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military
Hi,
I think the reasonable way is to play with "conv_thr" and switch on
"tsress".
Mahmoud
From: "Mahmoud Payami Shabestari"
To: "users@lists.quantum-espresso.org"
Date: Wed, 01 Jun 2022 09:28:49 +0430
Subject: Tracing the convergence of stress
to modify something somewhere to do that? If not,
sould I expect more or less the same trends for the convergence of the two?
Any comments is highly appreciated.
With best regards,
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)2
ion with pwscf code, I had specified the 'second_order'
for both pot_extrapolation and wfc_extrapolation, but the code uses
'first_order'. How can I make it?
Any comments is highly appreciated.
Best regards,
Mahmoud
---
Mahmoud Payami
NSTRI, AE
#x27; calculation with pwscf code, I had specified the 'second_order'
for both pot_extrapolation and wfc_extrapolation, but the code uses
'first_order'. How can I make it?
Any comments is highly appreciated.
Best regards,
Mahmoud
---
Dear Paolo,
Hi and many thanks.
Best regards,
Mahmoud
From: Paolo Giannozzi
To: Mahmoud Payami Shabestari , Quantum ESPRESSO users
Forum
Date: Wed, 5 Jan 2022 09:44:33 +0100
Subject: Re: [QE-users] cp.x_6.4.1 vs cp.x_7.0
I found these two commits that may explain the
the target temperature. I wonder if
in 6.4.1 the initial velocities were randomly distributed according to
Boltzmann distribution. I did not find any doc on this change in release
notes. It seems QE-7.0 starts correctly.
I would highly appreciate any comments to resolve this issue.
Best regards,
Mahm
Sorry!
The subject is Controlling.
From: Mahmoud Payami Shabestari via users
To: "users@lists.quantum-espresso.org"
Date: Sun, 02 Jan 2022 16:56:00 +0330
Subject: [QE-users] controtting T in cp.x
Dear Experts,
Hi and Happy New Year.
I am experiencing that using Nose thermost
ul.
Which point should I take care in order to have successful results with
Nose. I had also used chain to respect ergodicity.
Any comments is highly appreciated.
Best regards,
Mahmoud
-------
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
Email: mpay...@aeoi.or
Dear Poonam,
Hi.
Maybe using atomic code and looking at the pseudo-tot-energy helps.
Bests,
Mahmoud
---
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504
Dear Nicola,
Dear Paolo,
Thank you so much for your helps.
Best regards,
Mahmoud
From: Paolo Giannozzi
To: Mahmoud Payami Shabestari , Quantum ESPRESSO users
Forum
Date: Thu, 30 Dec 2021 12:52:23 +0100
Subject: Re: [QE-users] Constrained calculation
Hi, in Doc
Hi Everybody.
Is it possible I define my own constraint and thereby the relevant penalty
functional for the pwscf calculations or constraints are limited to the ones
listed in DOC?
Any comment is highly appreciated.
Mahmoud
---
Mahmoud Payami
NSTRI
Hi.
Please ignore my last two posts.
It is now settled down.
Bests,
Mahmoud
---
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504
From: "Ma
Maybe for "fnoseh", one may find the energies of unitcell around the
equilibrium lattice constant, say a0,
and then fit a parabola E=k*(x-a0)^2/2 to the energies for a0, a0-δa,
a0+δa ?
Mahmoud
-
From: Mahmoud Payami Shabestari via users
To: "users@lists.quantum-espr
quot; related to the ε0, the lowest eigenvalue of the
Kohn-Sham orbitals (???).
Any comments is highly appreciated.
Bests,
Mahmoud
---
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
Unknown Unknown
libpthread-2.28.s 150E4B267E70 Unknown Unknown Unknown
libiomp5.so150E4B3A43FD Unknown Unknown Unknown
Best regards,
Mahmoud
From: Paolo Giannozzi
To: Mahmoud Payami Shabestari , Quantum ESPRESSO users
Forum
Date
ntax error in input file.
Bests,
Mahmoud
---
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504
___
Qua
compliant to XMLSchema descripion. The pseudos are completely
equivalent for what concerns tha calculations. Thanks for reporting about
the missing documentation we will add it a.s.a.p.
best regards and greetings - pietro
On 11/24/21 10:09 AM, Mahmoud Payami Shabestari wrote:
Dear QE Developers
Dear Akkarach,
You may play with "alpha_mix(i)", where i is the iteration number.
HTH
Mahmoud
-------
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)2
r a consistent temperature-dependent calculations, one needs to
run MD.
Bests,
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504
From: LEUNG Clarence
To: "users@lists.quantum-espr
chosen in
b1 direction.
HTH
Bests,
Mahmoud Payami
Physics & Accelerators Research School
NSTRI, AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504
From: poonamsharma
To: Quantum ESPRESSO users Forum
Date: Thu
the number of k-mesh in b2 and b3 directions if you have already chosen in
b1 direction.
HTH
Bests,
Mahmoud Payami
Physics & Accelerators Research School
NSTRI, AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 8206
ell me why this question generates so
different answers. As just like in the tutorials I saw, each one gave me a
different answer.
Best wishes,
José Xavier
Em terça-feira, 2 de novembro de 2021 00:41:19 BRT, Mahmoud Payami
Shabestari escreveu:
Dear Xavier,
> So, I can use the Fixe
the DOS
after the scf calculation with the dense k-point mesh. If the value
is significantly differ from that at the gamma point, the VBM-CBM
(HOMO-LUMO) gap must be located at some k-point other than gamma.
best regards
kazume NISHIDATE
敬具 西館数芽
nisid...@iwate-u.ac.jp
kazume.nishid...@gmail.com
nisid...@iwate-u.ac.jp
kazume.nishid...@gmail.com
2021年11月2日(火) 9:05 xavier neto via users
:
Dear Mahmoud Payami,
Thank you for your answer. It helps me a lot.
So, I can use the Fixed occupation and, if the energy levels show a small
bandgap, I introduce the Smearing. Is it right?
About the s
number of electrons).
Mahmoud
From: xavier neto via users
To: Mahmoud Payami Shabestari , Quantum ESPRESSO users
Forum
Date: Mon, 1 Nov 2021 21:04:31 -0300
Subject: [QE-users] occupation in biological molecules and band gap
Dear Mahmoud Payami,
Thank you for your answer. It helps me a lot.
Bests
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
From: José Xavier via users
To: "users@lists.quantum-espresso.org"
Date: Mon, 1 Nov 2021 00:18:55 + (UTC)
Subject: [QE-users] occupation in biological molecules and band gap
Dear all,
I'm new in QE. The group that I&#x
Dear Akash,
Decreasing beta_mix from default value of 0.7 may solve your problem.
Bests
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504
From: Akash
ized atomic orbitals slightly changes the
electron densities and thereby slightly shifts the total energies of the GS
and meta-stable states; but does not alter the hierarchy of the states.
I would like to thank Iurii for the reference provided.
Mahmoud Payami
NSTRI, AEOI, Tehran,
Hi.
DFT+U results in meta-stable states and careful analysis is needed for
determining the true GS.
Please look at the paper : https://arxiv.org/pdf/2108.12758.pdf
which maybe useful.
HTH
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504
,$(MAKEFILE_LIST
# if it doesn't work, uncomment the following line (edit if needed):
TOPDIR = /home/mahmoud/QE68
Bests
Mahmoud Payami
From: Christoph Wolf
To: Quantum Espresso users Forum
Date: Sat, 9 Oct 2021 15:00:54 +0900
Subject: [QE-users] QE 6.8: compilation err
Dear QE Developers,
Kindly, the specified value of "ortho_max" specified in "read_namelists.f90"
as 300, is inconsistent with the Default value mentioned in CP_INPUT as 20.
Mahmoud Payami
___
Quantum ESPRESSO is suppo
Sorry!!!
It is resolved referring to the relevant discussions in the forum.
MP
From: "Mahmoud Payami Shabestari"
To: "users@lists.quantum-espresso.org"
Date: Fri, 01 Oct 2021 01:10:51 +0330
Subject: Fictitious kinetic energy of electrons
Dear QE Users and Develo
electron minimization?
Any comments is highly appreciated.
Bests,
Mahmoud Payami
AEOI, Tehran, Iran
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org
Dear Paolo,
Thank you so much.
Now it is ok.
Bests,
Mahmoud
From: Paolo Giannozzi
To: Quantum ESPRESSO users Forum ,
Mahmoud Payami Shabestari
Date: Tue, 21 Sep 2021 15:36:34 +0200
Subject: Re: [QE-users] Seg. Fault in the writing .save step
Oops ... you need to change Modules
last time I tried)
but maybe there are problems under some circumstances with recent changes.
Paolo
On Mon, Sep 20, 2021 at 12:57 PM Mahmoud Payami Shabestari
wrote:
Dear Paolo,
Hi again.
In non_dft+u calculation, I have no SEG. FAULT problem.
Is cp.x inconsistent with dft+u?
Mahmoud
building.
Thank you again.
Bests,
Mahmoud
Hi Mahmoud
1. are you running CP (which version?) with DFT+U?
2. which compiler are you using? several old versions of the Intel compiler
have problems with that part of the code
Paolo
On Mon, Sep 20, 2021 at 10:47 AM Mahmoud Payami Shabestari
compiler are you using? several old versions of the Intel compiler
have problems with that part of the code
Paolo
On Mon, Sep 20, 2021 at 10:47 AM Mahmoud Payami Shabestari
wrote:
Dear QE users,
I am running cp.x for a given input file. The run is completed but when the
program starts to
ccessfully without such an
error.
Any comments is highly appreciated.
Best regards,
Mahmoud Payami
AEOI, Tehran, Iran
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e the issue. Do not forget to recheck k-points convergence in
the new case.
regards
--
Lorenzo Paulatto - Paris
On Feb 21 2021, at 7:05 pm, Mahmoud Payami Shabestari
wrote:
Dear QE-users/Developers,
In DFT+U calculation of an AFM pure system, I used an input file in which I
had not used "
mments is highly appreciated.
Best regards,
Mahmoud Payami
AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504
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the distribution over the lowest lying
levels.
M Payami
From: "Mahmoud Payami Shabestari"
To: "users@lists.quantum-espresso.org"
Cc: "mahmoud.pay...@gmail.com"
Date: Fri, 19 Feb 2021 22:49:58 +0330
Subject: [QE-users] DFT+U and metastable states
Dear Q
onvergency iterations differ?
Any comments is highly appreciated.
With kind regards,
Mahmoud Payami
AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504
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users ma
On 2/7/21 10:48 PM, Mahmoud Payami Shabestari wrote:
> Dear All,
> To make more specific my question in my previous post to the list, the
question
> is posed in a clearer way:
> According to the paper *K. Laasonen et al, PRB47 (16), 10142(1993) *, the
USPP
> is fully determined
comments is highly appreciated.
Best regards,
Mahmoud Payami
AEOI, Tehran, Iran
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users mailing list users@lists.quantum-espresso.org
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Dear All,
Kindly, using the atomic code for pseudopotential generation, I would like
to add a line in some subroutine of atomic code to write as two-column
l-dependent files of V_l(r) in the summation:
sum_{l,m} V_l(r) |l,m>___
Quantum ESPRESSO is s
Maybe it is not a good transferable one for your system.
M. Payami
Thanks Lorenzo for the suggestion. I have tried with Ecut=120 Ry and
Ecutrho=1200 Ry. I get a slightly better result (but c is still very bad):
3.2168 x 3.2168 x 5.3095
as compared with:
exp.: 3.2449 x 3.2449 x 4.9420 angström
p
Dear Alberto,
In file make.inc, choose the other definition of TOPDIR.
mp
-Original Message-
From: alberto
To: pw_forum@pwscf.org
Date: Fri, 29 Sep 2017 12:27:35 +0200
Subject: [Pw_forum] error compiling QE 6.2-rc
Hi,
I'm trying to install last release of QE
during compiling obtain th
h lda and pbe potentials decay exponentially.
Question:
Did I use the correct target file for writing down the xc potential? How can
I explain the exponential decays of those functioals (if I have chosen the
right target)?
Best regards,
Mahmoud Payami,
AEOI___
. Snapshots may or may not be available again in the
future.
Paolo
On Sat, Jul 8, 2017 at 3:10 PM, Mahmoud Payami Shabestari
wrote:
Hi Paolo,
Thank you so much for your reply. You mean that practically there is no need
to create such snapshots when accessing git-hub mirror(?!).
Best regards
: [Pw_forum] weekly snapshots
Hi Mahmoud
the script that produces weekly snapshots has to be manually restarted every
time qe-forge goes down for any reason. You may find a mirror of QE here:
https://github.com/QEF/q-e
Paolo
On Fri, Jul 7, 2017 at 8:20 PM, Mahmoud Payami Shabestari
wrote:
Hi
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