[QE-users] Convergence with interstitials

[Tejas Ramakrishnan]

Thank you. I will check those.
Thank you so much for your time, and comments.

Regards
Tejas

From: users <users-bounces at lists.quantum-espresso.org> On Behalf Of Mostafa Youssef via users
Sent: Tuesday, February 2, 2021 02:12 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Convergence with interstitials

Dear Tejas,

There are many tests to check and test here.  But one thing that comes to my mind is the pseudopotentials you used. you could try to use another set of pseudopotentials (especially for N). Try the recommended set here:
https://www.materialscloud.org/discover/sssp/table/efficiency.

Also one needs to make sure that W lattice constant is close to experiment.

Lastly, I would reduce the starting magnetization on W to 0.1 and on N to 0.3 or so.  No rationale here, just intuition.

Regards,
Mostafa
AUC
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