Hi Michal,
these are two different problems - lack of convergence is not driven by
pseudopotentials, but by algorithms. CASTEP uses a variational
minimization, that is bound to converge, but tends to be slower - QE is
iterative. Changing pseudopotentials might randomly make your
calculations converge.
Generation of pseudopotential on the fly - well, you'll never know if
they have ghost states, or how accurate they are - it's a highly
non-linear problem.
nciola
On 25/12/2023 14:59, Husak Michal via users wrote:
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 <[email protected]> on behalf of Jing Lian Ng
<[email protected]>
Sent: Monday, December 25, 2023 2:51 PM
To: [email protected]
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
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----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, SNSF
Head, Laboratory for Materials Simulations, Paul Scherrer Institut
Contact info and websites at http://theossrv1.epfl.ch/Main/Contact
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
