Dear Sir,<br>I am really glad for the assistance u have rendered so far in fact i has been really helpful, Thanks a lot<br>I am having another problem as regard (k-point) <br>I am working on monoclinic system, and am using xcrysden to get my k-point and my question is how do I know the special points (k-points) to select from the Brillion zone in the xcrysden k path selection?<br>
<br>Thanks in anticipation of your favourable assistance<br><br>Musari Abolore<br>Dept Of Physics<br>University of Agriculture, Abeokuta<br>Nigeria <br><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>
</div><div><div></div><div class="h5">----------------------------------------------------------------<br>
SISSA Webmail <a href="https://webmail.sissa.it/" target="_blank">https://webmail.sissa.it/</a><br>
Powered by Horde <a href="http://www.horde.org/" target="_blank">http://www.horde.org/</a><br>
<br>
<br>
_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
</div></div></blockquote></div><br>