Dear experts/users,
I was trying to check the convergence for an orthorohmbic system and got
ecut convergence for 70. Later, I choose a smaller ecut of 40 for testing
kmesh convergence to reduce the computation time. But, I observed a
opposite pattern of convergence graph which is attached
Dear Rafaello,
Are you using a local (preferably SSD-based) scratch drive, or a very fast
parallel file system?
Best wishes,
Michal Krompiec
Merck KGaA
On Wed, 30 Sep 2020 at 15:05, Raffaello Bianco <
raffaello.bianco...@gmail.com> wrote:
> Dear QE users and developers,
>
> I am doing an
Hello Raffaello,
the first thing you should do, is be sure that your are writing to some
high performance filesystem. This is often called scratch in computing
centers, to be sure you should ask the people responsible.
cheers
On 9/30/20 4:04 PM, Raffaello Bianco wrote:
Dear QE users and
On Wed, Sep 30, 2020 at 2:30 PM mkondrin wrote:
May be "ONCV potentials" link in the QE site
> (https://www.quantum-espresso.org/pseudopotentials) should be upgraded?
>
the previous link was selected because it provided PP files with
pseudo-atomic orbitals. The last point of the README of
Dear QE users and developers,
I am doing an electron-phonon coupling calculation in this way (I am using
QE v 6.6).
First, I have done an scf calculation. Then, I have done a phonon
calculation where I have printed the dvscf files, with
fildvscf = 'dvscf'
Subsequently, I have done
On 29.09.2020 15:41, Lorenzo Paulatto wrote:
Many thanks again, Lorenzo. I believe I have downloaded ONCV
pseudopotentials from the link in the official QE site
(https://github.com/pipidog/ONCVPSP). It might be outdated, at least
psedopotential files in it have no version number.
> The
Dear users,
I’m trying to run the GWL first example (methane): the first step (scf) is
ok, but on the second step (pw4gww) I got the following error:
"Error in routine ggent (2):
too many g-vectors”
I used the input files included in the distribution. I also checked the
output file reference
