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. 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) > 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 -- 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) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
