[QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x

[Timrov Iurii]

Dear Hongyi Zhao,


> So, it would be better if we can further refine the result obtained by
> the second solution by some technical post-processing. This is just
> what I mean.


I would simply redo the vc-relaxation with tighter convergence thresholds for the total energy and force, and then redo the HP calculation.


> In fact, the affiliation is automatically added as the signature. But
> the very long quoted messages may make it more difficult to discover it.


Ok, thanks, I haven't noticed that.


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 Hongyi Zhao <hongyi.zhao at gmail.com>
Sent: Thursday, October 22, 2020 2:45:18 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x

On Thu, Oct 22, 2020 at 6:23 PM Timrov Iurii <iurii.timrov at epfl.ch> wrote:
>
> > Is it possiable for me to iterate on the result of the first solution
> > to achieve more precise results?
>
> I do not understand your question.

Sorry for my unclear/erroneous/misleading description.

You said the following,

> The second solution is faster but maybe less accurate. The first solution is longer but more accurate.

So, it would be better if we can further refine the result obtained by
the second solution by some technical post-processing. This is just
what I mean.


> Please do not forget to add your affiliation.

In fact, the affiliation is automatically added as the signature. But
the very long quoted messages may make it more difficult to discover
it.

Regards,
--
Assoc. Prof. Hongyi Zhao <hongyi.zhao at gmail.com>
Theory and Simulation of Materials, Xingtai Polytechnic College
NO. 552 North Gangtie Road, Xingtai, China
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