Thanks Paolo!
This is a chance to remind everyone that there are sets of carefully
tested pseudopotentials (PBE and PBEsol) with suggested cutoffs on
https://materialscloud.org/sssp ; these cover the entire periodic table.
There are two choices - efficiency or precision. They have been verif
On 9/4/23 11:09, Konstantin Glazyrin wrote:
An example - target relaxation pressure 600 kbar:
1 - total stress (Ry/bohr**3) (kbar) P=
600.65 - last run of structure relaxation
2 - total stress (Ry/bohr**3) (kbar) P=
484.28 - final s
Dear All,
I was playing with one structure 'vc-relax', tested that it converged to
the pressure I was aiming for.
If I understand correctly, after structural relaxation QE (e.g. step 1)
runs an additional 'scf' run (step 2) and recalculates stuff and in both
steps recalculates pressure.
It is inte
