[QE-users] Convergence with interstitials

[Tejas Ramakrishnan]

Thank you for your quick attention.

I added starting_magnetization to both atoms. It behaved similarly (attached). I didn’t remove from W and add to N. Should that factor in?
I had to reduce k-points to 444111 as at 888111 memory requirement was crossing 250 GBs.

Regards
Tejas

From: users <users-bounces at lists.quantum-espresso.org> On Behalf Of Mostafa Youssef via users
Sent: Monday, February 1, 2021 09:13 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Convergence with interstitials

Dear Tejas,

Did you test giving an initial magnetic moment to N instead of W?

For example:

starting_magnetization(2)= 0.5

Regards,

Mostafa

AUC

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