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On 02/14/2011 03:54 PM, Srijan Kumar Saha wrote:
<blockquote
cite="mid:AANLkTimN_K3ROJ+k_gEzhHsc-7PZaOKn-v4_zyt4va6Y@mail.gmail.com"
type="cite"><br>
<br>
Dear Gabriele, <br>
<br>
Thank you very much for your kind reply.<br>
<br>
<div>> Where did you get this information from? Was it printed
by the code? <br>
I never saw a printout of the "Final symmetry", but maybe I am
wrong <br>
and the code computes and prints it. Which version of the code
are you using?</div>
<br>
I am using the 4.2 version of the QE code and I have obtained the
Final symmetry <br>
simply feeding back the final positions and final cell parameters
in a brand new relax calculation.<br>
Then, in the beginning of this new run, the QE prints the symmetry
again.<br>
</blockquote>
<br>
OK, but how are you building the new input? If you want to use the
atomic positions as supplied in your previous email<br>
e.g.<br>
0.000000000 0.000000000 0.000000000<br>
0.250189867 0.250189867 0.250189867<br>
0.000000000 0.250189689 0.250189689<br>
0.250189689 0.000000000 0.250189689<br>
0.250189689 0.250189689 0.000000000<br>
...<br>
you have to use CELL_PARAMETERS as supplied from the output of
vc-relax, and ibrav =0<br>
For me it works using:<br>
CELL_PARAMETERS<br>
1.000758849 0.0 0.0<br>
0.0 1.000758849 0.0<br>
0.0 0.0 1.000758849<br>
guessing the celldm expansion from your final positions.<br>
<br>
Another solution would be to use the final celldm(1) and rescale the
atomic positions.<br>
<br>
BTW, during relaxations the code checks at each step if the initial
symmetry is conserved. If the symmetry had changed during the run
the code would have stopped with an error message.<br>
<br>
<br>
Regards,<br>
<br>
GS<br>
<br>
<br>
<blockquote
cite="mid:AANLkTimN_K3ROJ+k_gEzhHsc-7PZaOKn-v4_zyt4va6Y@mail.gmail.com"
type="cite">
Moreover, I have cross-checked the above symmetry with another
symmetry tool called ISOTROPY.<br>
<br>
Thanks and regards,<br>
Srijan K.<br>
CCMT<br>
Indian Institute of Science <br>
India 560012<br>
<br>
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</blockquote>
<br>
<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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