[QE-users] second step of scf in relax calculations didn't converge

[Matteo Cococcioni]

Hello,

it's very difficult to guess what is wrong in your input if you don't show
it.
In any case, if you have converged forces and stresses on cut-off(s) and
number of k-points/smearing, it might be a good idea to tighten your
convergence threshold and reduce the initial trust radius. Maybe your
forces and stresses are so loosely converged and your ionic/cell step so
big that the system moves to a configuration that is difficult to converge.
Or maybe your starting lattice parameter/ionic configuration are very far
from equilibrium and the system tries to make a big jump at the beginning.
Also, have you tried to start a new scf from the new ionic position?

Please add your affiliation

Regards,

Matteo

Il giorno mer 1 lug 2020 alle ore 13:45 Coralie Khabbaz <
khabbaz.coralie at gmail.com> ha scritto:

> Hello,
>
> I am doing a relax calculation on my WN (48 atoms) slab. The first step of
> scf calculations converged but then the second step didn't converge in 1000
> steps (which was my limit). So, the calculations stopped, and I got many
> files (data-file.xml, charge-density.dat, paw.txt,
> spin-polarization.dat...) but no output file. If my first scf step
> converged doesn't that mean that all of my other scf steps should converge
> but need more steps? Or is there a problem in my input file?
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-- 
Matteo Cococcioni
Department of Physics
University of Pavia
Via Bassi 6, I-27100 Pavia, Italy
tel +39-0382-987485
e-mail matteo.cococcioni at unipv.it <lucio.andreani at unipv.it>
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