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

[Mohad Abbasnejad]

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
Website:  academicstaff.uk.ac.ir/moabbasnejad
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