Thank you. I will check those.
Thank you so much for your time, and comments.
Regards
Tejas
From: users On Behalf Of Mostafa
Youssef via users
Sent: Tuesday, February 2, 2021 02:12 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Convergence with interstitials
Dear Tejas,
There
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 On
Thanks Mostafa,
I tried both options, but continue to have convergence issues. I repeated the
check with up to 8 x 8 x 8 k-points to some sense (but not to the threshold) of
convergence (0.0x Ry at about 100 iterations), but larger than that the memory
requirements overshoot > 256 GB).
CG
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 On Behalf Of Mostafa
Youssef via users
Sent: Saturday, January 9,
Hello everyone,
To study diffusion barrier using NEB, to prepare the initial and final states,
I am performing "relax" calculations with interstitials inserted into a
vc-relaxed pure bcc W cell structure.
I have used k-points, cut-offs and cells size after verifying the convergence,
but with
