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. 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 <[email protected]> on behalf of Hongyi Zhao <[email protected]> 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 <[email protected]> wrote: > > On Mon, Oct 26, 2020 at 5:24 PM Timrov Iurii <[email protected]> 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 <[email protected]> on behalf of Hongyi > > Zhao <[email protected]> > > 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 <[email protected]> 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 <[email protected]> > > 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<http://www.max-centre.eu>) > > users mailing list [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX > > (www.max-centre.eu<http://www.max-centre.eu>) > > users mailing list [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > Assoc. Prof. Hongyi Zhao <[email protected]> > Theory and Simulation of Materials, Xingtai Polytechnic College > NO. 552 North Gangtie Road, Xingtai, China -- Assoc. Prof. Hongyi Zhao <[email protected]> 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<http://www.max-centre.eu>) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
