Dear Elie,<div> I you have to give the celldm's initially. You can get the experimental value from literatures and use that as initial value. Then you can do "vc-relax" calculation to get equilibrium values of cell parameters computationally. Of course it will be different from experimental value. GGA calculation overestimates the value while LDA calculation underestimates the lattice parameter.</div>
<div>Regards,</div><div>MOHNISH </div><div><br><div class="gmail_quote">On Wed, Mar 10, 2010 at 1:20 AM, Elie Moujaes <span dir="ltr"><<a href="mailto:elie.moujaes@hotmail.co.uk">elie.moujaes@hotmail.co.uk</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div>
Is there a way (maybe a free software or program) to get celldim (i) (i=1,...6) before giving it as an input in the calculations?<div class="im"><br>
<br>
Regards<br>
<br>
Elie Moujaes<br>
University of Nottingham<br>
NG7 2RD<br>
UK<br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Mohnish Pandey<br>Y6927262,4th Year dual degree student,<br>Department of Chemical Engineering,<br>IIT KANPUR<br>09235721300<br>
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