<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt"><div>
<div class="MsoNormal" style="text-align:justify;text-justify:kashida;text-kashida:
0%;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;line-height:
150%;font-family:"Courier New"">Dear Q.E Users</span></div>
<div class="MsoNormal" style="text-align:justify;text-justify:kashida;text-kashida:
0%;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;line-height:
150%;font-family:"Courier New"">Greeting,</span></div>
<div class="MsoNormal" style="text-align:justify;text-justify:kashida;text-kashida:
0%;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;line-height:
150%;font-family:"Courier New"">I'm also a new user of Q.E. I am studying the structural
properties of two isomeric compounds (TiCr, ZrCr). Accordingly, I make a
geometrical optimization for the these compounds i.e. determine the total
energy as a function of the lattice constant and then the data fitted to the
universal Murnaghan equation of state. </span></div>
<div class="MsoNormal" style="text-align:justify;text-justify:kashida;text-kashida:
0%;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;line-height:
150%;font-family:"Courier New"">I have a question about the obtained total
energy of these compounds? When, I have calculated the total energy of both compounds
to plot the total energy vs. volume/lattice constant, the obtained total energy
for TiCr is more negative compared to ZrCr?</span></div>
<div class="MsoNormal" style="text-align:justify;text-justify:kashida;text-kashida:
0%;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;line-height:
150%;font-family:"Courier New"">Why the computed total energies are more
negative for TiCr? </span></div>
<div class="MsoNormal" style="text-align:justify;text-justify:kashida;text-kashida:
0%;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;line-height:
150%;font-family:"Courier New"">The obtained equilibrium lattice constants are
6.891 and 7.198 Å respectively for TiCr and ZrCr. The more negative energy can
be related to lattice constant? </span></div>
<div class="MsoNormal" style="text-align:justify;text-justify:kashida;text-kashida:
0%;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;line-height:
150%;font-family:"Courier New"">Can you help me?</span></div>
<div class="MsoNormal" style="text-align:justify;text-justify:kashida;text-kashida:
0%;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;line-height:
150%;font-family:"Courier New""><o:p> </o:p></span></div>
<div class="MsoNormal" style="text-align:justify;text-justify:kashida;text-kashida:
0%;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;line-height:
150%;font-family:"Courier New"">Ti-Cr:</span></div>
<div class="MsoNormal" style="text-align:justify;text-justify:kashida;text-kashida:
0%;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;line-height:
150%;font-family:"Courier New"">a(a.u.)<span style="mso-tab-count:2"> </span>
E(Ry)</span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">12.3965<span style="mso-spacerun:yes"> </span>-929.59332904 </span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">12.491<span style="mso-spacerun:yes"> </span>-929.61596146 </span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">12.5855<span style="mso-spacerun:yes"> </span>-929.63374735 </span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">12.68<span style="mso-spacerun:yes"> </span>-929.64697023 </span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">12.7745<span style="mso-spacerun:yes"> </span>-929.65590118 </span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">12.869<span style="mso-spacerun:yes"> </span>-929.66085069 </span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">12.9635<span style="mso-spacerun:yes"> </span>-929.66198078 </span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">13.0580<span style="mso-spacerun:yes"> </span>-929.65969906 </span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">13.1525<span style="mso-spacerun:yes"> </span>-929.65417327 </span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">13.247<span style="mso-spacerun:yes"> </span>-929.64537400 </span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">13.3415<span style="mso-spacerun:yes"> </span>-929.63407783 </span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">13.436<span style="mso-spacerun:yes"> </span>-929.62016514 </span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">13.5305<span style="mso-spacerun:yes"> </span>-929.60373836 </span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">13.625<span style="mso-spacerun:yes"> </span>-929.58513132 </span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">13.719<span style="mso-spacerun:yes"> </span>-929.56461987 </span></div>
<div class="MsoNormal" style="text-align:justify;text-justify:kashida;text-kashida:
0%;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;line-height:
150%;font-family:"Courier New"">--------------------------------------</span></div>
<div class="MsoNormal" style="text-align:justify;text-justify:kashida;text-kashida:
0%;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;line-height:
150%;font-family:"Courier New"">Zr-Cr</span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">12.6800<span style="mso-tab-count:1"> </span>-894.4877<span style="mso-tab-count:1"> </span><span style="mso-spacerun:yes"> </span></span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">12.7745<span style="mso-tab-count:1"> </span>-894.52096<span style="mso-tab-count:1"> </span><span style="mso-spacerun:yes"> </span></span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">12.869<span style="mso-tab-count:1"> </span>-894.54919<span style="mso-tab-count:1"> </span><span style="mso-spacerun:yes"> </span></span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">12.9635<span style="mso-tab-count:1"> </span>-894.57259<span style="mso-tab-count:1"> </span><span style="mso-spacerun:yes"> </span></span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">13.058<span style="mso-tab-count:1"> </span>-894.59135<span style="mso-tab-count:1"> </span><span style="mso-spacerun:yes"> </span></span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">13.1525<span style="mso-tab-count:1"> </span>-894.60606<span style="mso-tab-count:1"> </span><span style="mso-spacerun:yes"> </span></span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">13.247<span style="mso-tab-count:1"> </span>-894.61653<span style="mso-tab-count:1"> </span><span style="mso-spacerun:yes"> </span></span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">13.3415<span style="mso-tab-count:1"> </span>-894.62354<span style="mso-tab-count:1"> </span><span style="mso-spacerun:yes"> </span></span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">13.436<span style="mso-tab-count:1"> </span>-894.62689<span style="mso-tab-count:1"> </span><span style="mso-spacerun:yes"> </span></span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">13.5305<span style="mso-tab-count:1"> </span>-894.62684<span style="mso-tab-count:1"> </span><span style="mso-spacerun:yes"> </span></span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">13.625<span style="mso-tab-count:1"> </span>-894.62369<span style="mso-tab-count:1"> </span><span style="mso-spacerun:yes"> </span></span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">13.719<span style="mso-tab-count:1"> </span>-894.61753<span style="mso-tab-count:1"> </span><span style="mso-spacerun:yes"> </span></span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">13.814<span style="mso-tab-count:1"> </span>-894.60833<span style="mso-tab-count:1"> </span><span style="mso-spacerun:yes"> </span></span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">13.9085<span style="mso-tab-count:1"> </span>-894.59663<span style="mso-tab-count:1"> </span><span style="mso-spacerun:yes"> </span></span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">14.003<span style="mso-tab-count:1"> </span>-894.58263<span style="mso-tab-count:1"> </span><span style="mso-spacerun:yes"> </span></span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">14.0975<span style="mso-tab-count:1"> </span>-894.56609<span style="mso-tab-count:1"> </span><span style="mso-spacerun:yes"> </span></span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">14.192<span style="mso-tab-count:1"> </span>-894.54736<span style="mso-tab-count:1"> </span><span style="mso-spacerun:yes"> </span></span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">14.2865<span style="mso-tab-count:1"> </span>-894.52646<span style="mso-tab-count:1"> </span>
</span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New""><o:p> </o:p></span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">Sincerely,</span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">Romeda Azeen</span></div>
<div class="MsoNormal" style="text-align:left;line-height:normal;mso-layout-grid-align:
none;text-autospace:none;direction:ltr;unicode-bidi:embed"><span style="font-size:10.0pt;font-family:"Courier New"">Bhavnagar University Bhavnagar
364002 Gujarat, India</span></div></div></div></body></html>