[QE-users] Convergence with interstitials

[Tejas Ramakrishnan]

Dear Mustafa,

Thank you for the comment. I will check both options.
I imagine with tungsten maybe large cells are needed.
My main concern was since the same converges easily if I use Fe in place of W.

Regards
Tejas

From: users <users-bounces at lists.quantum-espresso.org> On Behalf Of Mostafa Youssef via users
Sent: Saturday, January 9, 2021 03:48 PM
To: users at lists.quantum-espresso.org
Subject: [QE-users] Convergence with interstitials

Dear Tejas,

I see two issues:

1) Your supercell size is too small. This corresponds to a high concentration of N. I would go for 4x4x4 conventional cells of W. That is 128 atoms.

2) A magnetic moment on N is needed since the odd number of electrons is because of N.


Regards,
Mostafa
AUC

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