Dear Paolo,
thank you for the hint about bsplines, it works like a charm!
Best,
Chris
--
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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Quantum ESPRESSO is supported
Dear Iurii,
thank you very much for the explanation and for the references.
Best,
Michal
On Wed, 8 Apr 2020 at 21:09, Timrov Iurii wrote:
> Dear Michal,
>
>
> > BTW would you say that for calculation of the dielectric function of
> not-so-large (whatever this means...) periodic systems it is
Dear Michal,
> BTW would you say that for calculation of the dielectric function of
> not-so-large (whatever this means...) periodic systems it is better to try GW
> with the GWW code instead?
I am not familiar with GWW, but as far as I know it can be used only with a
gamma point (k=0). I
BTW would you say that for calculation of the dielectric function of
not-so-large (whatever this means...) periodic systems it is better to try
GW with the GWW code instead? Is it why TDDFT with hybrids for periodic
systems is missing in QE - because GW is better and tractable so why bother
with
Dear Experts,
I want to simulate MoS2 and similar 2D systems with ferromagnetic
calculation with and without SOC in spin-polarised situation and a
collinear ferromagnetic case.
Below is my research that I have done before posting this query here:
example07 tells me to include
Dear QE users,
I'm trying to relax a rather large 2D heterostructure. Given the large
volume of the supercell, I'm forced to perform the relaxation using the
K_POINTS {gamma} card to save memory.
The relaxation is performed using the 2D cutoff of ref. PRB, 96(7),
75448 and a large vacuum in
Hello All,
Thank you very much.
Giuseppe: Thanks for clarifying. You have suggested me to use turbo.x for
absorption spectrum over epsilon.x for periodic systems, while ago. I do
remember now.
Thanks
Manu
(McMaster University)
On Wed, Apr 8, 2020 at 2:21 PM Michal Krompiec
wrote:
> Dear All,
>
Dear All,
Thank you very much, this explains that it can't be done for my system
and closes the case for now :(. It would be great if someone
implemented the missing term for hybrids in [H,x].
Best,
Michal
On Wed, 8 Apr 2020 at 19:15, Timrov Iurii wrote:
>
> Dear All,
>
>
> > Do I remember
Dear All,
> Do I remember correctly that epsilon.x also does not take into account the
> nonlocal pseudopotential contribution?
Correct
> ...there used to be an option in the turbo_davidson.x and turbo_lanczos.x
> codes, namely no_hxc=.true., which permits an independent-electron
>
Dear all
I don't want to raise the confusion level, so please correct me if I'm
wrong... If you want to calculate a heavily approximate absorption
spectrum of a (large and non-symmetrical) periodic system after a
ground state hybrid calculation, there used to be an option in the
Also, epsilon.x cannot use symmetry-reduced grids, which would be a huge
wast of time with hybrids, but you can use open_grid.x after the pw.x
calculation too obtain the full grid and work around this problem.
cheers
On 4/8/20 6:38 PM, Paolo Giannozzi wrote:
I think epsilon.x assumes that the
I think epsilon.x assumes that the dipole element of x can be computed
using [H,x]=p\hbar/m. The exchange potential is nonlocal, so its commutator
with x will yield an additional term that is not accounted for. Not sure
how important it is in practice. Do I remember correctly that epsilon.x
also
Dear Molte
your system could be symmetric under operations made by a rotation + the
time reversal operation, in fact these are the operations that the
no_t_rev option disables, not the time reversal per se.
does the results with and without t_rev compare correctly ?
best regards Pietro
Hi Michal,
Yes, it is possible.I did use both supercell and hybrid calculations. It
did work.
Manu
On Wed, Apr 8, 2020 at 10:08 AM Michal Krompiec
wrote:
> Hello,
> Is it possible to use epsilon.x on results of a calculation with a
> hybrid functional (supercell, gamma point only)?
>
> Thanks,
The version of the code that you pointed to, Nicola, implements routines for
1D-RISM, 3D-RISM, Laue-RISM and ESM-RISM.
Stephen
--
Stephen Weitzner, PhD
Postdoctoral Research Scientist
Quantum Simulations Group
Lawrence Livermore National Laboratory
T : (925) 422-4449
E : weitzn...@llnl.gov
Hello,
Is it possible to use epsilon.x on results of a calculation with a
hybrid functional (supercell, gamma point only)?
Thanks,
Michal Krompiec
Merck KGaA
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users mailing
On 08/04/2020 15:28, Shaofeng Wang wrote:
3drism-enabled qe
Google points to this:
https://www.quantum-espresso.org/download
(not sure if it's 3D-RISM or 1D-RISM).
For solvation and electrolytes, Oliviero Andreussi and some of us
develop also quite actively http://www.quantum-environ.org
Dear all,
I want to use the 3drism-enabled qe. Who knows where it is. Please let know so
that I can download the latest version.
Thanks.
祝
好运！
Best regards,
王少锋，Shaofeng Wang, Ph.D
中国科学院沈阳应用生态研究所，Institute of Applied Ecology, CAS
Email: wangshaof...@iae.ac.cn; sf.w...@hotmail.com
Address:
Dear all,
I am performing non-collinear magnetic calculations with spin-orbit
interactions with QE 6.5. As far as I have understand, for a
ferromagnetic system time-reversal symmetry should be broken in this case.
Although the program detects the right magnetic double point group, the
Ooops - apologies for the reply to all.
nicola
--
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
Dear Ian,
very nice to hear from you! Carey here in cc was going to prepare a
tweet for our MARVEL NCCR - you'd be superwelcome to retweet or do one
of your own - whatever you prefer. And thanks a lot!
We do not do facebook, so again mostly welcome there!
nicola
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