[QE-users] Convergence and restart of hp.x

[Prasenjit Ghosh]

Dear all,

I am using hp.x to compute the U value. I have two types of Hubbard atoms
in my unit cell. I am using qe-6.5.
For my system with a 2x2x2 q-grid, the calculations converge. However, the
moment I use a denser grid, the calculations don't converge, even after
playing around with the mixing parameter.

Can someone please indicate other input parameters that can be tuned to
reach convergence?
Also is there a way to restart the hp.x calculations?

With regards,
Prasenjit

-- 
PRASENJIT GHOSH,
IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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