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

[Pietro Davide Delugas]

Dear Jing Lian


We recently made a change in the routine that mixes the kinetic energy density for the spin polarized case. This improves significantly the convergence of metaGGA spin polarized calculations, it is available in the new qe release 7.3 ( the tag has just been done in the repository).
Could you try whether these changes fix your convergence issue?
Thanks and best regards
Pietro




Il 25 dic 2023 2:52 PM, Jing Lian Ng <jinglian at utexas.edu> ha scritto:
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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