<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue-Light, Helvetica Neue Light, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:13px"><div dir="ltr" id="yui_3_16_0_1_1414407431981_6136"><span id="yui_3_16_0_1_1414407431981_6157">Dear All,</span></div><div dir="ltr"><br><span></span></div><div style="" class="" id="yui_3_16_0_1_1414407431981_6167" dir="ltr"><span id="yui_3_16_0_1_1414407431981_6228" style="" class="">I am trying to calculate the bulk modulus of orthorhombic LaFeO3 which is a G-type antiferromagnetic insulating material using the definition </span>
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</div><div id="yui_3_16_0_1_1414407431981_6224" class="" style="margin-bottom: 0in; line-height: 100%">-V(dP/dV). <br></div><div id="yui_3_16_0_1_1414407431981_6222" class="" style="margin-bottom: 0in; line-height: 100%"><br></div><div id="yui_3_16_0_1_1414407431981_6220" dir="ltr" class="" style="margin-bottom: 0in; line-height: 100%">Could you please go through the vc-relax input file (attached) for the equilibrium volume calculation for me.</div><div id="yui_3_16_0_1_1414407431981_6218" dir="ltr" class="" style="margin-bottom: 0in; line-height: 100%"><br></div><div id="yui_3_16_0_1_1414407431981_6211" dir="ltr" class="" style="margin-bottom: 0in; line-height: 100%">Thanks<br></div>
<div id="yui_3_16_0_1_1414407431981_6139"> </div><div id="yui_3_16_0_1_1414407431981_6141" class="signature"><font id="yui_3_16_0_1_1414407431981_6169" size="2"><font id="yui_3_16_0_1_1414407431981_6168" face="times new roman, new york, times, serif">..<br>Isaac Wiafe Boateng<br>Graduate Student <br>Department of Chemistry<br>Theoretical and Computational Chem. Lab<br>KNUST, Kumasi - Ghana<br>+233 (0) 275 632712<br>Alt. e-mail: boatengisaacwiafe@gmail.com<br></font></font><div style="display:none;" id="__if72ru4sdfsdfruh7fewui_once"></div><div style="display:none;" id="__hggasdgjhsagd_once"></div><div style="display:none;" id="__if72ru4rkjahiuyi_once"></div></div></div></body></html>