[QE-users] r2SCAN

[Jibiao Li]

Hi, Dr. BOUAFIA
You need to use libxc by specifying input_dft in your input file. 
Regards


Jibiao Li

Department of Materials Science and Engineering

Yangtze Normal University

Juxian Avenue 16, Fuling, Chongqing, China 408100



Scopus Research ID: 54944118000

Web of Science Research ID: http://www.webofscience.com/wos/author/record/GLS-7259-2022





 




------------------ Original ------------------
From:                                                                                                                        "Quantum ESPRESSO users Forum"                                                                                    <hamza_bouafia at hotmail.com>;
Date: Fri, Jun 2, 2023 04:27 AM
To: "users at lists.quantum-espresso.org"<users at lists.quantum-espresso.org>;

Subject: [QE-users] r2SCAN



  Hi,
  How to perform Mgga (r2SCAN) calculations using QE (I Have already compiled QE with LIBXC)
  Sincerely
  H. BOUAFIA
   
 
   
Envoyé à partir d’Outlook
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