Hi, Michal,
Thank you for pointing out this wonderful site.
However I have another question. Is this "magical" PAW pseudopotential
(JTH v1.0) with energy cutoffs 15 Ha=30 Ry for Zn and Se is available
for QE?
Sincerely yours,
M.V. Kondrin
On 24.09.2020 14:55, Michal Krompiec wrote:
See htt
See http://www.pseudo-dojo.org/
Best,
Michal Krompiec
Merck KGaA
On Thu, 24 Sep 2020 at 11:53, mkondrin wrote:
> Dear QE developers and users,
>
> I wonder is there recommended values of energy and charge density
> cutoffs for norm-conserving pseudopotentials like ONCV ones? For PAW
> pseudopote
Dear QE developers and users,
I wonder is there recommended values of energy and charge density
cutoffs for norm-conserving pseudopotentials like ONCV ones? For PAW
pseudopotentials which are available at the official QE site these
values are written in the corresponding files but for ONCV
ps
Just an update to my earlier email and hopefully a help to future users. I
managed to generate a hard PSP not with the ld1.x code but with the Opium code.
Although the PseudoDojo website does have a few hard PSPs, they are not hard
enough. For Cu, the authors of PRB94, 155105 (2016) use a cutoff
Dear Sai,
we cannot say anything from the files you posted. You should send the
complete input and output.
kind regards
--
Lorenzo Paulatto - Paris
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list user
I am getting different bands values of bands.gnu files when executed
directly in BURAI and quantum espresso. From BURAI the bands file is
correct. When executed In Quantum Espresso also everything is ok but i am
not able to plot a good band structure with QE bands file. I have
attached the files b
Dear Malte,
it is available on an old version of QE. You can find it at:
https://code.google.com/archive/p/converse-nmr/
Best.
D.
On 9/23/20 7:55 PM, Malte Sachs wrote:
Dear all,
I have found a paper (PHYSICAL REVIEW B 81, 060409R 2010) in which the
orbital magnetization of Fe,Co and
Hi, Pietro,
Many thanks for suggestions. Indeed my ecut=40 Ry was far below the
proposed minimum cutoffs listed in the pseudopotential files (44 Ry for
Zn and 55 for Se). Setting ecut to 60 allows me to get decent stress for
the experimental structure (-6 kbar).
Sincerely yours,
M.V. Kondrin
Hi
the last one is probably the calculation done at the end of the vc-relax
calculation with reinitialized plane wave basis set.
It might be that, because of the lower cutoff the relaxation with the
PAWs is more affected by the non reinitialized basis set.
You could simply increase the cuto
Dear developers and users,
I have encountered strange results while trying to relax simple
sphalerite structure of ZnSe using PAW pseudopotentials from official
site. I am starting from experimental lattice constant at zero pressure
but the calculated stress was large and negative. The subsequ
According to the pseudopotential theory, the reference electronic
configuration used to generate a pseudopotential shouldn't matter, as long
as it is not too different from the one encountered in the molecule or
solid. In practice, one may have to tweak the electronic configuration ii
order to avoi
As far as I know, the method described here is implemented:
New J. Phys. 12, 053032 (2010), doi:10.1088/1367-2630/12/5/053032
See variable "lorbm" of pw.x. Note however that this option is unmaintained
and may or may not work.
Paolo
On Wed, Sep 23, 2020 at 7:55 PM Malte Sachs <
malte.sa...@chem
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