[Thermo_pw-forum] contradicted results

[Tarek Hammad]

Dear all

I have used Thermo_pw code to calculate elastic and thermal properties 
of SiO2 material.

I found for instance contradiction between bulk modulus at "target 
pressure" and Bulk modulus at the end of the output file. They were :

*At pressure 550.0 kbar*
      The bulk modulus is      5549.442  kbar

*Voigt-Reuss-Hill average of the two approximations:*
      Bulk modulus         B = 4869.94141 kbar

Kind regards and thanks in advance

-- 
Dr. Tarek Hammad Helwan University Faculty of Sciences Physics 
Department Helwan - Egypt.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/thermo_pw-forum/attachments/20240514/78513b2c/attachment.html>