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

[Hongyi Zhao]

On Wed, Oct 28, 2020 at 7:36 AM Hongyi Zhao <hongyi.zhao at gmail.com> wrote:
>
> 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.

The HP calculation in itself is some sort of post-processing technique also.

>
> 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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> >
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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



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