Sir< Thank you very much for the assistance but where am so confused here is that the cell parameters (a 3x3x3 matrix)? are they the new cell parameters 'a b and c' that am looking for? and if yes which one would be my a b and c among them<br>
Thanks in anticipation of your favourable reply<br><br>Abolore<br><br><div class="gmail_quote">On Mon, Apr 25, 2011 at 3:58 AM, Emine Kucukbenli <span dir="ltr"><<a href="mailto:kucukben@sissa.it">kucukben@sissa.it</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;">Dear Abolore,<br>
Sorry I couldnt understand your first question.Please rephrase it.<br>
For the second one:<br>
During the vc-relax run, at each step towards convergence, new cell<br>
parameters are written on the output. Look for CELL_PARAMETERS (a 3x3<br>
matrix) values.The final one should be the relaxed one. (Please verify<br>
this before progressing further, check stress, pressure )<br>
<br>
You may want to examine the VCSexample directory and examples therein,<br>
before dong anything , actually. (It is different than example03,<br>
which you have been dong similar calculations till now, in which only<br>
the atomic positions are relaxed)<br>
<div class="im">best,<br>
emine kucukbenli, phd student, sissa, it<br>
<br>
</div><div class="im">Quoting Abolore Musari <<a href="mailto:abmus007@gmail.com">abmus007@gmail.com</a>>:<br>
<br>
</div><div class="im">> Dear sir, am glad for the info thanks, but first if my celldm(4) =<br>
> -0.7724 Sir is d -ve sign allowed note that i got this from cos(ab)<br>
> where a and b r in bohr, secondly hw do l locate my answer? afta d vc<br>
> relax cos ve done it using example03 of the expresso. THANKS<br>
><br>
<br>
<br>
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