<div>thank you stefaan.</div> <div>I will work out and tell you.</div> <div><BR><B><I>Stefaan Cottenier <Stefaan.Cottenier@fys.kuleuven.be></I></B> wrote:</div> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid"><BR>> I am optimizing the volume of a hexagonal cell. I changed the <BR>> volume -9 to 0% reduction with step of -1 in optimize.job. I got <BR>> the smooth parabola. The minimum energy lies close to the volume of <BR>> -5% reduction. Volume at -5% reduction is V=999.6100. In Murnaghan <BR>> equation, minimum energy volume Vo=990.8361. I read your reply <BR>> about murnaghan question in <BR>> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-November/008287.html.<BR>> So Murnaghan equation gives minimum energy volume correctly.<BR>> But after that i want to optimize c/a ratio. I had chosen the the <BR>> case_vol__-5.0.struct file to undergo change in c/a ratio at <BR>>
constant volume. Because i don't have the struct file for volume Vo <BR>> showed by Murnaghan equation.<BR>> am i in correct direction?<BR><BR>Nothing prevents you from making a case.struct with the optimal volume <BR>and same c/a as your initial series, and start the c/a optimization <BR>from there on. Once found the optimal c/a at that volume, make again a <BR>cell with that optimal c/a, and optimize the volume again, etc. etc., <BR>until nothing changes any more (often 2 such iterations are sufficient).<BR><BR>Alternative: optimize the volume for e.g. 5 different c/a ratio's, and <BR>determine the absolute minimum in an Energy versus (volume, c/a) plot <BR>(3D plot).<BR><BR>Stefaan<BR><BR><BR><BR>Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm<BR><BR>_______________________________________________<BR>Wien mailing
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