Dear Hanuma,
from your message I assume you are familiar with the tutorials to compute U from linear-response that you can find on the QE webpage. If you have two or more transition metals you can use exactly the same procedure, just perturbing the two species one at a time and constructing response matrices containing both responses. Hope this helps. Best regards, Matteo ________________________________ From: users <[email protected]> on behalf of Hanuma Kumar <[email protected]> Sent: 01 August 2018 15:53:53 To: [email protected] Subject: [QE-users] Reg: calculation of Hubbard_U parameter Dear All, I am working on MnSb based systems. where, other elements like Co, Fe are adding in to the MnSb. If, possible can any one give me idea about how to calculate Hubbard_U parameter; if two transition metals (ex. Mn and Co) are present in the same system (unit cell). Thanks and regards Hanuma Kumar.
_______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
