Dear allI 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 ------------------------------------------------------------------------------------------------------------------------------------- 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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