Just see the definition of Bulk modulus. B=-Vdp/dv. From this one can easily estimate P-V relation. WIEN2k doesn,t plot P-V equation of state, but it estimates the bulk modulus and equilibrium volume.<br><br><div class="gmail_quote">
2009/8/6 John Appleton <span dir="ltr"><<a href="mailto:banger_deep@yahoo.com">banger_deep@yahoo.com</a>></span><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
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<div>Dear WIEN users,</div>
<div> </div>
<div>I know that the E-V curve can be computed with WIEN2k to obtain the equlibrium volume </div>
<div>V0 and ground state total energy. When V0 is achieved, the pressure P = 0. </div>
<div>I would like to know how to use WIEN2k to generate Pressure-volume (P-V) curves for </div>
<div>different crystalline phases of a material and estimate the phase transition pressures. </div>
<div>Any past article references which involve the use of WIEN2k to compute the P-V </div>
<div>equation of state would be appreciated.</div>
<div> </div>
<div>Thank you!</div></td></tr></tbody></table><br>_______________________________________________<br>
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<br></blockquote></div><br>