[QE-users] Which pressure should I report on my work???

[Stefano Baroni]

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 <mohaddeseh.abbasnejad at gmail.com> 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:     mohaddeseh.abbasnejad at gmail.com <mailto:mohaddeseh.abbasnejad at gmail.com>
> Website:  academicstaff.uk.ac.ir/moabbasnejad <http://academicstaff.uk.ac.ir/moabbasnejad> 
> ---------------------------------------------------------
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