Thank you very much for all the useful comments. Best wishes Mohaddeseh
On Sun, Sep 20, 2020 at 5:35 PM Bidault, Xavier <[email protected]> wrote: > Hello, > > As said by Giuseppe, the pressure criteria could be tightened. However I > also noticed that this difference between the last step of the vc-relax > stage and the "verification" step where the basis set is recalculated > happens when the energy cutoff is not large enough. For instance, for the > CHON materials I studied using PBE-D2 and PSlib 1.0.0, this happens if the > energy cutoff is lower than 60 Ry. So the solution may also be to increase > this parameter. > > Best regards, > Xavier > > > ------------------------------ > *From:* users <[email protected]> on behalf of > Giuseppe Mattioli <[email protected]> > *Sent:* Sunday, September 20, 2020 5:20 AM > *To:* Quantum ESPRESSO users Forum <[email protected]> > *Subject:* Re: [QE-users] Which pressure should I report on my work??? > > > Dear Mohaddeseh > If you want to apply a pressure closer to the target, then you can > lower the value of press_conv_thr to 0.1 or even 0.01. > HTH > Giuseppe > > Quoting Stefano Baroni <[email protected]>: > > > What is difference between the frequencies computed at: i) P=0; ii) > > P=6.57 kbar; iii) 7 kbar? The answer to my question will imply that > > to yours. SB > > > > — > > Stefano Baroni - SISSA, Trieste - http://stefano.baroni.me, > > stefanobaroni (Skype) > > > > If the prediction that an airplane can stay up depends on the > > difference between Riemann and Lebesgue integration, I don’t want to > > fly in it [Richard W. Hammings] > > > > > > > >> On 20 Sep 2020, at 10:42, Mohad Abbasnejad > >> <[email protected]> wrote: > >> > >> Hello Dear QE users > >> I am studying the effect of pressure on the frequencies. > >> In the experimental article, the pressure on the solid has been > >> reported to be 7 kbar. > >> > >> When I put this pressure (7 kbar) on my structure and let it relax, > >> the final pressure is calculated to be 6.57 kbar as the following. > >> Therefore it is not exactly 7 kbar. > >> > >> Computing stress (Cartesian axis) and pressure > >> > >> total stress (Ry/bohr**3) (kbar) > >> P= 6.57 > >> 0.00004467 0.00000000 -0.00000000 6.57 0.00 > -0.00 > >> 0.00000000 0.00004467 -0.00000000 0.00 6.57 > -0.00 > >> -0.00000000 -0.00000000 0.00004467 -0.00 -0.00 > 6.57 > >> > >> > >> MY QUESTION: Which pressure should I report on my paper; 7 kbar or > >> 6.57 kbar? > >> > >> > >> Any comments would be appreciated. > >> > >> Best regards > >> Mohaddeseh > >> > >> > >> -- > >> --------------------------------------------------------- > >> Mohaddeseh Abbasnejad, > >> Assistant Professor of Physics, > >> Faculty of Physics, > >> Shahid Bahonar University of Kerman, > >> Kerman, Iran > >> P.O. Box 76169-133 > >> Tel: +98 34 31322199 > >> Fax: +98 34 33257434 > >> Cellphone: +98 917 731 7514 > >> E-Mail: [email protected] > >> <mailto:[email protected] > <[email protected]>> > >> Website: academicstaff.uk.ac.ir/moabbasnejad > >> <http://academicstaff.uk.ac.ir/moabbasnejad> > >> --------------------------------------------------------- > >> > >> _______________________________________________ > >> Quantum ESPRESSO is supported by MaX ( > www.max-centre.eu/quantum-espresso) > >> users mailing list [email protected] > >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > GIUSEPPE MATTIOLI > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > Via Salaria Km 29,300 - C.P. 10 > I-00015 - Monterotondo Scalo (RM) > Mob (*preferred*) +39 373 7305625 > Tel + 39 06 90672342 - Fax +39 06 90672316 > E-mail: <[email protected]> > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- --------------------------------------------------------- Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: [email protected] Website: academicstaff.uk.ac.ir/moabbasnejad ---------------------------------------------------------
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