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On 11/24/2010 11:29 AM, Mahmoud Payami wrote:
<blockquote cite="mid:379D51F547CB43829A96034D028E51A9@b" type="cite">
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<div><font face="B Lotus" size="4">Dear Gabriele,</font></div>
<div> </div>
<div><font face="B Lotus" size="4">Thank you very much for your reply.</font></div>
<div> </div>
<div>>Do you mean "Warning: symmetry operation #N not
>allowed"? This is not an error, but simply a warning, </div>
<div> </div>
<div><font face="B Lotus" size="4">Yes, it is.</font><br>
<br>
>I doubt that this would cause the program to stop.</div>
<div> </div>
<div><font face="B Lotus" size="4">But it stops a process in the mpi
running. </font><br>
</div>
</blockquote>
<br>
At which point? Does it display some error message? You are not giving
enough information to understand the problem.<br>
<br>
<blockquote cite="mid:379D51F547CB43829A96034D028E51A9@b" type="cite">
<div><br>
> All.</div>
<div> </div>
<div><font face="B Lotus" size="4">How can I constrain the system
just ignore symmetry operations wrt the xoy plane (because the z
coordinates change)?</font></div>
</blockquote>
<br>
I thought you had a slab geometry... if so, there should not be any
symmetry operations involving a change in z coordinate (apart maybe a
mirror plane and the inversion, depending on how you have built the
slab). Then there are only operation involving x and y coordinates
left. If you want to ignore those, then you should be left with no
symmetries...<br>
<br>
What you can do is to very slightly displace some atoms in the xy plane
such that some symmetry operations are not verified anymore. Anyway, if
you want to remove a subset of symmetry operations in a systematic way
I think you should modify the code. <br>
<br>
<br>
GS <br>
<br>
<blockquote cite="mid:379D51F547CB43829A96034D028E51A9@b" type="cite">
<div> </div>
<div><font face="B Lotus" size="4">Bests,</font></div>
<div><font face="B Lotus" size="4">m.</font></div>
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<br>
<br>
<pre class="moz-signature" cols="72">--
Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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