Dear Miles,
a few comments:
1) there are no (or not yet, to be precise) fully relativisitc
pseudopotentials in the SSSP and the Materials Cloud - so nothing that
has been tested and recommended.
2) you mention "increasing the mixing beta to 0.9"; but that's exactly
the opposite of what you should do, i.e. use very small mixing betas,
even 0.1 or 0.05, and play around with the different Thomas-Fermi
approaches. If you are new to these kind of calculations, you might need
to consider spending some time learning the basics (a very minimal intro
is here:
https://www.materialscloud.org/learn/sections/spVa3j/fireside-chats-for-lockdown-times)
3) maybe try collinear calculations first, to make sure you have a
handle on running calculations, and double check your inputs against the
QE input generator (https://www.materialscloud.org/work/tools/options)
to make sure you are in the right ballpark.
HTH
nicola
On 14/02/2025 04:09, Johnson, Miles R. wrote:
Hello,
I'm trying to use the PSlib pseudopotentials for an scf calculation on
an antiferromagnetic material, including spin-orbit, as the materials
cloud database and quantum espresso website seem to imply these are the
best. Unfortunately, the absolute magnetization has immediately diverged
in every computation I've tried, and I'm not sure how to stop it.
Using the pseudodojo pseudopotentials it converges to around 6 bohr/unit
cell. With the PSlib pseudopotentials even by the first or second
iteration it is at like 1000 bohr/unit cell, and never recovers from
there. I've tried setting startingwfc to 'atomic', and this makes the
first iteration have a reasonable absolute magnetization, but then in
the second iteration it already increases to like 100 bohr/unit cell and
diverges from there. Increasing the mixing beta to 0.9, it still
diverges very quickly.
The total energy also lowers by hundreds of Ry as the magnetization
diverges. This happens with both the fully reletavistic PBE and PBEsol
pseudopotentials. I've also tried modifying input_dft a bit, but the
functionals that I've tried either aren't compatible with noncolinear
spin, or haven't changed the divergence.
Does anyone have tips for why this might be diverging so badly, and how
to get it to converge to a reasonable ground state? I realize I can use
the pseudodojo potentials, but I'm thinking my bands might not be
correct so I want to compare how they look for different pseudopotentials.
Best,
Miles Johnson
PhD Candidate in Applied Physics
California Institute of Technology
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----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, SNSF
Laboratory Head, PSI Center for Scientific Computing, Theory, and Data
Contact info and websites at http://theossrv1.epfl.ch/Main/Contact
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
