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

[Jing Lian Ng]

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> 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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