I here post the following 'again' because my mailer failed to leave
the delivered mark on the message.
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One of the ways to handle charged system in DFT calculation is
to use the ESM method.
M. Otani and O. Sugino, "First-principles calculations of charged
surfaces and interfaces: A plane-wave
> 2021/08/17 8:51、Andreussi, Oliviero のメール:
>
> Standard DFT (e.g. PBE) suffers from self-interaction errors, among other
> approximations. As a
Yes, but one of the other ways to handle charged system is to use
the ESM method.
M. Otani and O. Sugino, "First-principles calculations of
Hi Zhenyao,
I am writing to give some remarks on simulating negatively charged slabs, as I
am afraid that the correct answer requires to know what the package
“sxdefectalign2d” does exactly (which I don’t).
A charged slab that is infinitely periodic along x and y must have an infinite
energy.
I fear your enterprise is destined for failure.
Performing periodic calculations on charged materials does not converge. They
can be made to converge by adding a jellium neutralising background, but I do
not think that it has been proven that that is an accurate approach. It's
worse for
Dear pwscf users,
I am performing some calculations on negatively charged slabs (with one
additional electron), and I’m mainly focusing on the energy difference between
charged system and neutral system. With ions fixed, I found that the charged
system has a higher energy than the neutral
May anybody provide an example of constraint usage that runs quickly?
Paolo
On Mon, Aug 16, 2021 at 10:03 AM Levin Rojas, Natalia <
natalia.le...@cec.mpg.de> wrote:
> Dear All,
>
>
>
> I am using v. 6.7 and would like to perform a geometry optimization with a
> constraint distance. The job runs
I would say a)
Paolo
On Mon, Aug 16, 2021 at 11:07 AM Michal Husak wrote:
> Hi
>
> The Quantum Espresso makes possible to enter structure, by the help of
> space group.
> Namely eg:
>space_group = 19
> .
> ATOMIC_POSITIONS crystal_sg
> C 0.56050 0.14143 0.60159
>
>
Dear developers,
after the upgrade to QE 6.8, I receive the following errors at startup:
Error in routine fft_type_init (1):
Slab decomposition and task groups not implemented.
This seems to be from a larger change to the fft lib done with the GPU merge, but I'm not sure what it means for
On Sun, Aug 15, 2021 at 4:23 PM Truman Ng Yu wrote:
Running the following in QE 6.7 has no issues with pw.x and bands.x
>
"The following" differs from "the above".
The kind of problem you describe is invariably due to the usage of ibrav=0
with almost symmetric lattice parameters and/or atomic
Dear Prof Gianozzi,
Thanks very much – indeed reducing London_rcut solved the problem. Much
appreciated
Adam
From: users On Behalf Of Paolo
Giannozzi
Sent: 13 August 2021 17:05
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] r vectors and dispersion correction
On Fri, Aug 13, 2021
Hi
The Quantum Espresso makes possible to enter structure, by the help
of space group.
Namely eg:
space_group = 19
.
ATOMIC_POSITIONS crystal_sg
C 0.56050 0.14143 0.60159
Unfortunately the CIF description of structures often use
non-standard space group settings.
Typicaly:
Dear All,
I am using v. 6.7 and would like to perform a geometry optimization with a
constraint distance. The job runs but directly at the first step, the desired
constraint distance is changed from the chosen value. Could you please let me
know what mistake I am doing? I send you here below
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