[QE-users] Contradicted results of Thermo_pw code

[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

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Would you suggest some idea to overcome this contradiction?

Thanks a lot for you help in advance.

-- 

Dr. Tarek Hammad Helwan University
Faculty of Sciences
Physics Department
Helwan - Egypt.
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