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In my opinion your input structure is wrong. It's very curious that it
still looks good when visualized with xcrysden. <br>
<br>
If you run pw.x with verbosity='high', you will get the atomic
positions in crystal coordinates, as follows<br>
<br>
Crystallographic axes<br>
<br>
site n. atom positions (cryst. coord.)<br>
1 C tau( 1) = ( -0.5001249 -0.3326688 0.0000000
)<br>
2 C tau( 2) = ( -0.7501874 -0.2499829 0.0000000
)<br>
3 C tau( 3) = ( -0.7501874 -0.0826851 0.0000000
)<br>
4 C tau( 4) = ( 0.0000000 -0.3326688 0.0000000
)<br>
5 C tau( 5) = ( -0.2500625 -0.2499829 0.0000000
)<br>
6 C tau( 6) = ( -0.2500625 -0.0826851 0.0000000
)<br>
7 C tau( 7) = ( -0.5001249 0.0000000 0.0000000
)<br>
8 C tau( 8) = ( -0.5001249 0.1672981 0.0000000
)<br>
9 C tau( 9) = ( -0.7501874 0.2499829 0.0000000
)<br>
10 C tau( 10) = ( -0.7501874 0.4172810 0.0000000
)<br>
11 C tau( 11) = ( 0.5001249 -0.3326688 0.0000000
)<br>
12 C tau( 12) = ( 0.2500625 -0.2499829 0.0000000
)<br>
13 C tau( 13) = ( 0.2500625 -0.0826851 0.0000000
)<br>
14 C tau( 14) = ( 0.0000000 0.0000000 0.0000000
)<br>
15 C tau( 15) = ( 0.0000000 0.1672981 0.0000000
)<br>
16 C tau( 16) = ( -0.2500625 0.2499829 0.0000000
)<br>
17 C tau( 17) = ( -0.2500625 0.4172810 0.0000000
)<br>
18 C tau( 18) = ( -0.5001249 0.4999669 0.0000000
)<br>
19 C tau( 19) = ( 0.5001249 0.0000000 0.0000000
)<br>
20 C tau( 20) = ( 0.5001249 0.1672981 0.0000000
)<br>
21 C tau( 21) = ( 0.2500625 0.2499829 0.0000000
)<br>
22 C tau( 22) = ( 0.2500625 0.4172810 0.0000000
)<br>
23 C tau( 23) = ( 0.0000000 0.4999669 0.0000000
)<br>
24 C tau( 24) = ( 0.5001249 0.4999669 0.0000000
)<br>
<br>
To me it seems that some atoms are almost overlapping. For instance,
the positions of atom 1 and atom 11 differ by a vector nearly equal to
the first lattice vector. I think that you have included also some
atoms not belonging to the cell centered in the orgin when building
your cell. Try to remove the extra atoms.<br>
<br>
HTH<br>
<br>
GS<br>
<br>
On 08/19/2010 11:10 AM, meysam pazoki wrote:
<blockquote
cite="mid:AANLkTimyPjSANc6tdLarCuWCsJzKu-+HPqXTQE__-W4c@mail.gmail.com"
type="cite"><br>
<br>
<div class="gmail_quote">
<div class="gmail_quote">
<div class="im"><br>
<div>Dear pwscf users</div>
<div> </div>
<div>Thanks for the answers.As I said,I See the honeycomb structure
in xcrysden.</div>
</div>
<div>
<div>I dont know what is wrong, I have attached the .in file.</div>
<div class="im">
<div>
<div> </div>
<div>Thanks for considering my question</div>
</div>
<div>Regards</div>
<div>meysam Pazoki</div>
<div>PhD. student of physics</div>
<div>sharif university of technology</div>
</div>
</div>
<div> </div>
</div>
<br>
</div>
<br>
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<br>
<pre class="moz-signature" cols="72">--
Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
</pre>
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