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 verified
again all electron calculations in https://arxiv.org/abs/2305.17274 - so
consider these result scarefully - if your pseudopotential are not
accueate, or cutoffs or samplings, your results will be incorrect.
The QE input generator (not yet updated to the last SSSP 1.3) gives also
some reasonable input parameters you can always use as a sanity check
https://www.materialscloud.org/work/tools/qeinputgenerator
nicola
On 04/09/2023 11:42, Paolo Giannozzi wrote:
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 scf run
May I ask - what does it indicate
it indicates that your kinetic cutoff is too low for a good description
of the pressure
which value I should trust more and how should I proceed?
the former is the pressure, computed for the plane-wave basis set of the
INITIAL unit cell.
The latter is the pressure, computed for the plane-wave basis set of the
FINAL unit cell.
They should converge to the same value at sufficiently high cutoff.
Is it because of this?
SCF correction compared to forces is large: reduce conv_thr to get
better values
For me it is conv_thr = 6.4000000000d-06
it is a bit too large, but it is hardly related to the original problem
Paolo
Thank you!
best wishes,
Konstantin
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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
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