<div>Dear Stefaan,</div> <div> </div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'">I am optimizing the volume of a hexagonal cell. I changed the volume -9 to 0% reduction with step of -1 in optimize.job. I got the smooth parabola. The minimum energy lies close to the volume of -5% reduction. Volume at -5% reduction is V=999.6100. In Murnaghan equation, minimum energy volume Vo=990.8361. I read your reply about murnaghan question in <A href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-November/008287.html"><FONT color=#800080>http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-November/008287.html</FONT></A>.<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'">So Murnaghan equation gives minimum energy volume correctly. <o:p></o:p></SPAN></div> <div><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'">But after that i want to optimize c/a ratio. I had chosen the the case_vol__-5.0.struct file to undergo change in c/a ratio at constant volume. Because i don't have the struct file for volume Vo showed by Murnaghan equation.<o:p></o:p></SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'">am i in correct direction?</SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'"></SPAN> </div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'">Regards,</SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'">Santhy Jaiker</SPAN></div> <div> </div><BR><BR><DIV>Regards,</DIV> <DIV>Santhy Jaiker</DIV> <DIV> </DIV> <DIV>Research Scholar,</DIV> <DIV>Materials Thermodynamics Lab,</DIV> <DIV>Department of Metallurgical and Materials Engineering,</DIV> <DIV>Indian Institute of
Technology Madras,</DIV> <DIV>Chennai - 600 036, India</DIV> <DIV>Tel: 91-044-22575763<BR style="COLOR: rgb(191,95,0)"><SPAN style="COLOR: rgb(185,185,185)">**********************************************</SPAN><BR style="COLOR: rgb(185,185,185)"><SPAN style="COLOR: rgb(185,185,185)">A truly happy person is one</SPAN><BR style="COLOR: rgb(185,185,185)"><SPAN style="COLOR: rgb(185,185,185)">who can enjoy the scenery on a detour</SPAN><BR style="COLOR: rgb(185,185,185)"><SPAN style="COLOR: rgb(185,185,185)">**********************************************</SPAN><BR></DIV><p> 
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