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

[Pietro Davide Delugas]

Dear Jing Lian Ng

We finished the release just before the holidays, and the package will be soon available on the website .

Pietro


On 27/12/23 08:34, Jing Lian Ng wrote:
Hello Dr Delugas,

Pardon me if I am not replying to the thread correctly. I checked the QE homepage and the latest release was only up to v7.2. Did you know where can I compile QE v7.3?

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

On Mon, Dec 25, 2023 at 7:51 AM Jing Lian Ng <jinglian at utexas.edu<mailto:jinglian at utexas.edu>> wrote:
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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