Yes, sorry. I referred to this one
Begin final coordinates
ATOMIC_POSITIONS (angstrom)
...
End final coordinates
The problem is likely here, instead.
electron_maxstep = 2
In a dummy calculation it results in this (with no geometry printed)
End of self-consistent calculation
No, the geometry is printed at each optimization step
Paolo
On 5/25/23 13:55, dldu...@uco.es wrote:
Dear Giuseppe,
Thanks for your kind reply.
I am aware that I am far for any convergence criteria. I just want to
have a geometry output, just a "template" of that geometry (I am also
Dear Giuseppe,
Thanks for your kind reply.
I am aware that I am far for any convergence criteria. I just want
to have a geometry output, just a "template" of that geometry (I am
also working
with another code and I wish to compare). My question is: do I have to
reach a minimum convergence
Dear David
Preliminary note: your convergence criteria
etot_conv_thr = 1e-1
forc_conv_thr = 1e-1
ecutwfc = 10.0
ecutrho = 40.0
are *extremely* far from any sensible threshold and not suitable for a
production run.
Regarding your question, you have asked for 2 scf steps and two
Dear all,
I'm working with a perovskite, doing preliminary calculations. That
calculations are not needed to be converged, but at least to work
properly for further optimization. I'm trying to do a vc-relax in the
perovskite, in order to obtain the optimal geometry. However, at the
end,
