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<div class="moz-cite-prefix">Dear Pallavi,<br>
I totally agree with Masoud Nahali's comments.<br>
still the energies at images 4,5 and 6 are lower than the one
of your starting point...<br>
you may want to perform a structural relaxation starting from
those positions and check if you can <br>
find some alternative starting configurations that are better than
your current one. <br>
best, <br>
stefano<br>
<br>
On 12/27/2013 12:57 PM, Masoud Nahali wrote:<br>
</div>
<blockquote
cite="mid:CAM-1hSsQq=Yr+BtykbWqqyMyE7QXTAao-R7NOKLVLu_0oJAi8A@mail.gmail.com"
type="cite">
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<div> Pallavi wrote:</div>
<div> </div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">So,
here in the last iteration it is found that image 4, 5 and 6
are lower in energy than the initial one.<br>
But how is it possible?<br>
What is the wrong in the procedure?<br>
Thank you very much<br>
Regards<br>
Pallavi Bothra<br>
Graduate student<br>
JNCASR, Bangalore<br>
India</blockquote>
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<div><br>
</div>
<div> Dear Pallavi</div>
<div><br>
</div>
<div>As you can see the <span style="color:rgb(0,0,0)">error
(eV/A) values your calculation has not converged yet ! so we
can not speak about the physics of your system. You should
increase the steps using </span><span
style="color:rgb(0,0,0)">nstep_path to make it converged.
Also I think that </span><span style="color:rgb(0,0,0)">conv_thr
= 1.0d-10 is too much for such calculation. I hope it helps.</span></div>
<div><span style="color:rgb(0,0,0)"><br>
</span></div>
<div><span style="color:rgb(0,0,0)"><br>
</span>
Best Wishes, m<br>
<br>
<br>
<br>
<br>
<br>
----------------------------------------<br>
Masoud Nahali<br>
SUT<br>
<a moz-do-not-send="true"
href="mailto:masoud.nahali@gmail.com" target="_blank">masoud.nahali@gmail.com</a> <br>
<a moz-do-not-send="true"
href="http://alum.sharif.edu/%7Em_nahali" target="_blank">alum.sharif.edu/~m_nahali</a>
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<br>
<br>
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