Dear Ali<br><br>Most likely you have to use option hex because you are listing the obtained energies as a function of volume not as a function of lattice parameter in your ev.x input file. As far as I know the option hex is not used only for hexagonal structures but it is the appropriate option for any structure the has more than one lattice parameter.<br>
<br>Regards<br>Javad Hashemifar<br><br><br><div class="gmail_quote">On Mon, Jul 13, 2009 at 12:25 PM, ali kazempour <span dir="ltr"><<a href="mailto:kazempoor2000@yahoo.com">kazempoor2000@yahoo.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font-family: inherit; font-style: inherit; font-variant: inherit; font-weight: inherit; font-size: inherit; line-height: inherit; font-size-adjust: inherit; font-stretch: inherit;" valign="top">
<br>Dear all<br>I want to optimize the lattice constant for tetragonal cell. I first start with volume=constant and change the value of c/a ,then at next step for optimized c/a I changed the value of volume in (-4,-2,0,2,4) percent to obtain E(v). Here I want to use murnaghan equation of state by ev.x . Which option do I use in first question :Sc or hex?<br>
Thanks a lot <br>Ali Kazempour<br>
Physics department, Isfahan University of Technology<br>
84156 Isfahan, Iran. Tel-1: +98 311 391 3733<br>
Fax: +98 311 391 2376 Tel-2: +98 311 391 2375</td></tr></tbody></table><br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>======================================<br>Seyed Javad Hashemifar<br>Physics Department, Isfahan University of Technology<br>84156-83111 Isfahan, Iran<br>Tel: +98 311 391 2375 Fax:+98 311 3912376<br>
Email: <a href="mailto:hashemifar@cc.iut.ac.ir">hashemifar@cc.iut.ac.ir</a><br>Homepage: <a href="http://hashemifar.iut.ac.ir">http://hashemifar.iut.ac.ir</a><br>---------------------------------------------------------------------------<br>