Dear QE-Users,
In QE 7.0, I noticed that the calculation choice for cp.x can also be
'relax', 'vc-relax', 'scf', and 'nscf' which are the key functions of pw.x.
But the other parameters in cp.x are far less than the pw.x, for instance,
it is known that K point cannot be set in cp.x.
Could anyone
Hello,
I've been using QE for several years and recently came across an interesting
issue when try to converge certain large systems.
Attached is a link to an inputfile for a 216 atom system. With QE-6.8 (also
tested on v6.3), the structure converges only if nosym=.f. and noinv=.f.. There
are
Sorry I forgot to add the files, they are attached in this mail (the
pseudo are the SC pseudo from PseudoDojo with PBE functional).
I noticed that it happens only for bands that are degenerate. Could it
be that the program does a rotation to print the proj.dat.projwfc_up
file and not for the
Dear dr Anson Thomas,
In the qe-7.0 version available to download from
the quantum-espresso web site, there is a PP version
that produces a reasonable all-electron density.
Just use plot_num=24 in place of 0.
Documentation and examples are not yet updated, sorry.
Then, the cube-file can be used
Thank you for pointing it out. I will definitely look into it.
However, I am not sure if that is the cause for the problem as I am able to
run the post-processing just fine for the system without SOC.
Jasleen
On Wed, Apr 6, 2022 at 2:14 PM Paolo Giannozzi
wrote:
> On Wed, Apr 6, 2022 at 3:02
On Wed, Apr 6, 2022 at 3:02 PM Jasleen Kaur via users <
users@lists.quantum-espresso.org> wrote:
> Could you please look into this and let me know if I am missing anything.
>
you are missing something quite obvious: don't you see that there are N
processes, each running on 1 processor? This
Dear All,
I am trying to run the band structure calculation for Cr-Pt alloy with
Spin-Orbit coupling.
I was successful in running 'scf' and 'bands' calculations with pw.x.
However, the bands.x calculation is not converging nor is it giving me any
kind of an error. I have attached all the input
Please provide an example that can be reproduced of the discrepancies you
observe
Paolo
On Tue, Apr 5, 2022 at 3:07 PM Léo Gaspard wrote:
> Dear QuantumEspresso users and developers,
>
>
> I am trying to parse the atomic_proj.xml file in order to get the
> projections of the wavefunction on
