[QE-users] Reg: calculation of Hubbard_U parameter

[Cococcioni Matteo]

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 <users-bounces at lists.quantum-espresso.org> on behalf of Hanuma Kumar <hanumak24 at gmail.com>
Sent: 01 August 2018 15:53:53
To: users at lists.quantum-espresso.org
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.
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