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

[Husak Michal]

Hi


I apology to QE users, but my solution:

Use instead of QE CASTEP, witch generates pseudopotentials on the fly

optimized for given functional (no databases used) ... It solves all the pseudopotential database issues ..

Supports rSCAN, r2SCAN ...


I hope QE authors will sometime add to the PW the on-the fly pseudopotential generation

functionality with no need to have external files  ...


Michal Husak

UCT Prague


________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Jing Lian Ng <jinglian at utexas.edu>
Sent: Monday, December 25, 2023 2:51 PM
To: users at lists.quantum-espresso.org
Subject: [SPAM] [QE-users] Convergence issue in spin-polarized SCAN calculation

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