[QE-users] Pseudo generation for meta-GGAs

[Husak Michal]

Hi

Try to switch from QE to CASTEP. It have build in on the fly pseudopotential generator working excelent with R2SCAN. It is free after registration.

Michal Husak
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Sofia Anna SCOZZIERO via users <users at lists.quantum-espresso.org>
Sent: Wednesday, February 19, 2025 3:47:23 PM
To: users
Subject: [QE-users] Pseudo generation for meta-GGAs

Hello everyone,

I'm trying to do some stress calculations with R2SCAN, and the results are pretty bad using PBE pseudos instead of proper SCAN pseudos as it's been discussed on this forum before. I got some pseudos from Yi Yao's repo https://yaoyi92.github.io/scan-tm-pseudopotentials.html which work pretty good, however I'm running into the problem that I'm missing the pseudo for one of the elements in my system, namely Zr. So, I'm trying to get into pseudo generation to make one for Zr, but the codes I've been able to run so far (ONCVPSP and QE's ld1.x) don't support meta XCs at least on their default branches.

Summing up I'm asking if there's a branch of QE's ld1.x where meta XCs are allowed? From what I've tested, the all electron SCF calculation runs well, so I guess it's the "gener_pseudo" routine which has not been adapted to metas? Are there any plans to do it? If not, can anyone suggest alternatives?

Thanks in advance and best regards,

--
Lic. Sofía Anna Scozziero

Comisión Nacional de Energía Atómica
Gerencia de Reactores y Centrales Nucleares

Oficina 15, 1er Piso, Edificio 3
Centro Atómico Constituyentes
Av. General Paz 1499, Villa Maipú CP1650

Interno: 7227
e-mail: sofiascozziero at cnea.gob.ar

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