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<p>Dear all</p>
<p>I have used Thermo_pw code to calculate elastic and thermal
properties of SiO2 material. <br>
</p>
<p>I found for instance contradiction between bulk modulus at
"target pressure" and Bulk modulus at the end of the output file.
They were :</p>
<p><b>At pressure 550.0 kbar</b><br>
The bulk modulus is 5549.442 kbar</p>
<p><b>Voigt-Reuss-Hill average of the two approximations:</b><br>
Bulk modulus B = 4869.94141 kbar</p>
<p>-------------------------------------------------------------------------------------------------------------------------------------</p>
<p>Would you suggest some idea to overcome this contradiction?</p>
<p>Thanks a lot for you help in advance.<br>
</p>
<p>-- </p>
<div class="moz-signature">Dr. Tarek Hammad
Helwan University </div>
<div class="moz-signature">Faculty of Sciences </div>
<div class="moz-signature">Physics Department </div>
<div class="moz-signature">Helwan - Egypt.</div>
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