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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