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]> > 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
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