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

[Hongyi Zhao]

On Mon, Oct 26, 2020 at 5:24 PM Timrov Iurii <iurii.timrov at epfl.ch> wrote:
>
> 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.

Agree with you and got it. Any post-processing technique must base on
a strictly good structure from the very beginning.

Regards,
HY

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