[QE-users] Convergence issue in spin-polarized SCAN calculation

[Jing Lian Ng]

Hello all,

I am performing spin polarized calculation with SCAN functional on nickel
oxyhydroxide system (NiOOH) and ran into convergence issue in my SCF
calculation. Dr Yi-Min Ding reported a similar issue (
https://lists.quantum-espresso.org/pipermail/users/2023-March/050277.html)
and someone suggested that the issue could be due to the pseudos have been
generated with PBE and then used with the SCAN functional. I tested NCPP
from PseudoDojo library and SG15 library, both resulted in convergence
issues when spin-polarized calculation is enabled. I have include the link
for NCPP files from both libraries below, any advice would be appreciated.

NCPP for Ni, O and H:
PseudoDojo: http://www.pseudo-dojo.org/
SG15: http://quantum-simulation.org/potentials/sg15_oncv/

Thank you,
Jing Lian Ng
2nd Year PhD Student at University of Texas
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