Hi all,
I've been running a vc_relax calculation on a 40 atom system. The
calculation worked fine for some cycles. The total force had come down to
0.108. After some time. the force started increasing and it increased to
0.2 and now the iterations don't converge even in 400 steps.
The CELL
Dear QE users,
Being a novice user, I am not entirely sure why would we like to do
*nscf *calculations
even if we have *scf *and *relax* calculations. Looks like we need nscf for
post-processing of Bandstructure calculations, but there should definitely
be more genuine reasons for doing that, I
Good day all
I appreciate the forum support all this while, i am grateful
I have been working on a molecular crystal for a while, now i am at the stage
of plotting the band structure. please i need to be guided on how to determine
my high symmetry kpoint required for band structure plot for a
Dear Andrey
Sorry for the late reply.
> I read the manual. So, need I take the parameters assume_isolated?
Yes, the Makov-Payne implementation of assume_isolated, e.g., provides
decoupling of long-range electrostatic interaction between periodically
replicated images of your clusters, as well
Hello Everyone,
In reference to the papers *Extracting convergent surface energies from slab
calculations, 1996,* and *Surface energies, work functions, and surface
relaxations of low index
metallic **surfaces from first-principles,* 2009, I'm trying to compute
surface energies with the
