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

[Hongyi Zhao]

On Wed, Oct 28, 2020 at 3:56 PM Timrov Iurii <iurii.timrov at epfl.ch> wrote:
>
> Dear Hogyi Zhao,
> > The HP calculation in itself is some sort of post-processing technique also
>
> No. It is not a post processing technique. It is a linear response calculation. Check the PRB 2018 paper about this approach.

Thank you for providing me with appropriate reference and correcting
my misunderstanding.

Sincerely,
HY

>
> 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: Wednesday, October 28, 2020 12:38:42 AM
> To: Quantum ESPRESSO users Forum
> Subject: Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x
>
> 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
> > > _______________________________________________
> > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > > users mailing list users at lists.quantum-espresso.org
> > > https://lists.quantum-espresso.org/mailman/listinfo/users
> > >
> > > _______________________________________________
> > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > > users mailing list users at lists.quantum-espresso.org
> > > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
> >
> >
> > --
> > 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
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



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