Researcher
> STI - IMX - THEOS and NCCR - MARVEL
> Swiss Federal Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> ------------------
> *From:* users on behalf of
> Michal Krompiec
e, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
From: users
mailto:users-boun...@lists.quantum-espresso.org>>
on behalf of Giuseppe Mattioli
mailto:giuseppe.matti...@ism.cnr.it>>
Sent: Wednesday, April 8, 2020 7:42:35 PM
To: Quantum ESPRESSO users For
; STI - IMX - THEOS and NCCR - MARVEL
> Swiss Federal Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> ------
> *From:* users on behalf of
> Giuseppe Mattioli
> *Sent:* Wednesd
-
> > Dr. Iurii Timrov
> > Postdoctoral Researcher
> > STI - IMX - THEOS and NCCR - MARVEL
> > Swiss Federal Institute of Technology Lausanne (EPFL)
> > CH-1015 Lausanne, Switzerland
> > +41 21 69 34 881
> > http://people.epfl.ch/265334
> >
gt; CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> ________
> From: users on behalf of Giuseppe
> Mattioli
> Sent: Wednesday, April 8, 2020 7:42:35 PM
> To: Quantum ESPRESSO users Forum
> Subject: Re: [QE-users] epsilon.
nesday, April 8, 2020 7:42:35 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] epsilon.x and hybrids
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
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
turbo_da
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 do
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,
>
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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