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
--
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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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