Is this fact mentioned in the documentation?
Paolo
On Tue, Apr 9, 2019 at 11:37 PM nate szymanski wrote:
>
> Update: Upon further investigation, this error arose due to the inclusion
> of the electron_phonon tag, which should not be added until after an
> initial phonon run has been completed.
Dear users,
I am starting to use a hpc cluster of my university, but I am very green on
parallel computation.
I have made a first test (test #1) on a very small-scale simulation
(relaxation of a GO sheet with 19 atoms, with respect to the gamma point).
The calculation took 3m20s to run on 1 pr
On Wed, Apr 10, 2019 at 9:08 AM JULIEN, CLAUDE, PIERRE BARBAUD <
julien_barb...@sjtu.edu.cn> wrote:
I attached the input file and output file of test #2
>
you did, but many mailers don't like that kind of attachments and don't let
them go through
(this output only ran 1 iteration because I inter
Dear all,
I am giving the linear response method for Hubbard U and Hund J another go.
A recent publication has obtained quite resonable values for U and J based
on a hexahydrated transition metal model and I thought it might be
worthwhile trying (
https://journals.aps.org/prb/abstract/10.1103/Phys
Thank you for pointing this out, and my apologies for this technical
problem. I converted them in .txt extension in the hope that it would
fit the taste of our mailers.
I also limited the simulation to 1 iteration as you suggested to get a
proper time report, thank you for this advice.
I hav
I am starting to use a hpc cluster of my university, but I am very green
on parallel computation.
I have made a first test (test #1) on a very small-scale simulation
(relaxation of a GO sheet with 19 atoms, with respect to the gamma
point). The calculation took 3m20s to run on 1 proc on my per
Dear QE users and developers,
I have read about Adaptively Compressed Exchange Operator (ACE) approach to
hybrid
functionals and that it is implemented in PWSCF code. This motivates
transition from VASP
to QE code for our research calculations. We are working with crystal
defects and are intereste
The crash is due to a stupid error (a missing argument) in a call to the
"errore" routine, but the routine is called because forces with USPP and
PAW are not currently implemented with hybrid functionals
Paolo
On Wed, Apr 10, 2019 at 11:53 AM Lukas Razinkovas
wrote:
> Dear QE users and develop
Dear Julien,
I can't give any valuable input for your question regarding the
parallelization, but I think your
input is wrong. Using assume_isolated needs the system to be centered
around z=0.
Regards
Thomas
On 4/10/19 11:36 AM, Julien Barbaud wrote:
I am starting to use a hpc cluster of
That is: you should use NC pseudopotentials! EXX works very well if
you learn a couple of further tricks (ecutfock, adaptive_thr).
HTH
Giuseppe
Paolo Giannozzi ha scritto:
The crash is due to a stupid error (a missing argument) in a call to the
"errore" routine, but the routine is called
Thank You, Paolo and Giusepe
It is really awesome to get response from You :). I will try norm
conserving pseudopotentials.
However, as I understand they are a bit outdated?
Few additional questions if You don't mind:
- Should I expect constrained orbital calculations (delta SCF) work well
with h
However, as I understand they are a bit outdated?
Well, not at all IMHO. In the "roaring twenties" of GGA, US PPs
guaranteed a significant speed up of calculations, but the density
cutoff was almost the same of NC. VASP steered towards PAW some years
ago, and all the EXX machinery has b
I wish to add a further question to exx developers. Is it
possible/complicated to implement a restart possibility from a
calculation with ecutfock=A as a starting guess (for potential and
wfc) of a calculation, having same ecutwfc and ecutrho, same k-points
and with ecutfock=B>A?
Thanks
Dear Paolo, Givanni and Pietro
After doing some small changes in the make.inc file inside the w90 folder, the
compilation ended successfully, and everything seems to be working fine.
Many thanks for your help.
De: users em nome de Giovanni Pizzi
Enviado: ter
Dear Quantum Espresso developers,
Hopefully this might be something that is easy to track down but I
cannot figure it out. We noticed that we cannot set the initial
temperature in our md simulations in QE 6.4.1 (or 6.4) in the same way
that works fine in QE 6.3. For example, in a simple
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