Ciao Nicola
You're right, I've mixed two different things too much with a
misleading result. The first information was "use Gaussian smearing
because in my experience makes scf more stable". The second was "if
you use Gaussian smearing and scf_must_converge=.false., then you may
reduce
On 13/05/2024 17:26, Giuseppe Mattioli wrote:
occupations= 'smearing'
smearing= 'cold'
degauss= 0.05 ! I know it's quite large, but necessary to
stabilize the SCF at this preliminary stage (no geometry step done yet)
mixing_beta= 0.4
If you want to stabilize the scf it is
Dear Antonio
The actual time spent per scf cycle is about 33 minutes.
This is not so bad. :-)
The relevant parameters in the input file are the following:
Some relevant parameters are not shown.
input_dft= 'pz'
ecutwfc= 25
Which kind of pseudopotential? You didn't set
I did some tests. For 1000 Si atoms, I use 2010 bands because I need to
get the band gap value; moreover, being a cluster, the surface states of
the truncated bonds might close the gap, especially at the first steps
of the geometry optimization, so it's better I use few empty bands. I
managed
On 5/10/24 08:58, Antonio Cammarata via users wrote:
pw.x -nk 1 -nt 1 -nb 1 -nd 768 -inp qe.in > qe.out
too many processors for linear-algebra parallelization. 1000 Si atoms =
2000 bands (assuming an insulator with no spin polarization). Use a few
tens of processors at most
"some
Dear Antonio
Before struggling with parallelization setup, I see that
Estimated total dynamical RAM > 1900.41 GB
your calculation requires more or less up to 2TB RAM. I can't see your
setup (e.g., the supercell containing your cluster) but I suggest that
you ask yourself if there
Dear all,
I have a silicon nanocluster with 1000 atoms with 1 1 1 k-mesh (only
Gamma point). I cannot manage to run the calculation due to memory
issue. I use a computational cluster with 128 core/node and 200 GB RAM
per node. I am using PWSCF v.7.3. In the input I set ecutwfc= 29 and cg
