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

[Timrov Iurii]

Dear Prasenjit Ghosh,


> Can someone please indicate other input parameters that can be tuned to reach convergence?

You can check the HP documentation, but there are not that many parameters that can help to converge the HP calculation. Typically, the reason why HP does not converge is because there are problems with the SCF calculation. Can you share with us your input files for PWscf and HP? This will help us to understand what can be the problem.

> Also is there a way to restart the hp.x calculations?


Yes. Check examples 7 in the HP repository. You can restart from a q point which was not converged (note that for this q point the calculation will be done from scratch).


Greetings,

Iurii


--
Dr. Iurii Timrov
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Prasenjit Ghosh <prasenjit.jnc at gmail.com>
Sent: Monday, August 17, 2020 5:10:56 AM
To: Quantum Espresso users Forum
Subject: [QE-users] Convergence and restart of hp.x

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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