<html><head><meta http-equiv="Content-Type" content="text/html charset=windows-1252"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;">Hello,<div><br></div><div>Vc-relax is useful for relaxing the cell parameters and atomic positions at zero kelvin. For finite temperature simulation you have to choose ‘vc-md’ for the calculation, beeman for ions (which is the default), ‘pr' or ‘w' for the cell dynamics and the appropriate temperature for ions (see tempw and ion_temperature). These are the basic keywords to start.</div><div><br></div><div>HTH</div><div>Pascal</div><div><br></div><div><br></div><div> <br><div><div>Le 26 août 2015 à 09:25, reza vatan <<a href="mailto:rezavatan64@gmail.com">rezavatan64@gmail.com</a>> a écrit :</div><br class="Apple-interchange-newline"><blockquote type="cite"><div dir="ltr"><div><div><div><div><div><div>Dear QE Users:<br><br></div>I want to calculate the lattice constant of crystalline Si in different temperatures. I tried "vc-relax" calculations with ion_temperature = "rescaling" and tempw = 100D0 options, but it didn't work. So I just wanted to know if any one here could help me regarding this problem?<br><br></div>Any comments would be highly appreciated.<br><br></div>Many thanks,<br></div>Reza Vatan,<br></div>Electerical Engineering Department,<br></div>Arizona State University <br><div><br> <br></div></div>
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