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]>
Website: academicstaff.uk.ac.ir/moabbasnejad
<http://academicstaff.uk.ac.ir/moabbasnejad>
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