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

[Jing Lian Ng]

Hello all,

Thank you for the prompt response. I would like to provide an update
regarding the convergence issue. QE 7.3 performs significantly better in
handling spin-polarized calculation with mGGA functional, I did a
comparative SCF calculation using r2SCAN on QE 7.2 and 7.3. In summary,
QE7.3 had no convergence issue at high kinetic energy cutoff for
wavefunctions (ecutwfc > 100Ry).

Thanks,
Jing Lian Ng

On Wed, Dec 27, 2023 at 1:34 AM Jing Lian Ng <jinglian at utexas.edu> 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> 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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