<div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Thank you I will have a look</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">
Manu</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Wed, Dec 18, 2013 at 3:12 AM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">On Tue, 2013-12-17 at 14:49 -0500, Manu Hegde wrote:<br>
> Please help me solving this issue. Here is both of my input and output<br>
> files. Please have a look!<br>
<br>
</div>please have a look: which angle has -0.99 as cosine?<br>
<br>
> cosAC = -0.99<br>
<br>
please have a look: if you put 30 atoms into a box 205 a.u.^3,<br>
what is the average volume per atom? (hint: 1 A^3)<br>
<div class="im"><br>
> unit-cell volume = 205.5299 (a.u.)^3<br>
> number of atoms/cell = 30<br>
<br>
</div>please have a look at the energy: does it look reasonable to you?<br>
<div class="im"><br>
> total energy = 31516.38208631 Ry<br>
<br>
</div>please HAVE A LOOK AT THE INPUT DOCUMENTATION<br>
<span class="HOEnZb"><font color="#888888"><br>
--<br>
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
<br>
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</font></span></blockquote></div><br></div>