[QE-users] Pseudo generation for meta-GGAs

[Sofia Anna SCOZZIERO]

Thanks for the suggestion Michal, I'll be looking into it. 

Best 


De: "Husak Michal" <Michal.Husak at vscht.cz> 
Para: "Sofia Anna SCOZZIERO" <sofiascozziero at cnea.gob.ar>, "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org> 
Enviados: Miércoles, 19 de Febrero 2025 14:36:43 
Asunto: Re: Pseudo generation for meta-GGAs 

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 | 
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 


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250220/c0af7317/attachment.html>