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<div class="moz-cite-prefix">On 04/29/2013 06:42 PM, 李晓川 wrote:<br>
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<div
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all
<div> According to my trying with different software,i
found that there is a large difference between relaxiation
with pwscf and other software(e.g.vasp and castep),So i want
to know wh ether the relaxiation of pwscf is reliable? </div>
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<br>
It is<br>
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<div>And can you provide some suggestions? </div>
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Provide a sample case where do you think QE is failing<br>
<br>
best regards <br>
<br>
<br>
<pre class="moz-signature" cols="72">--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone:+33 (0)1 44275 084 / skype: paulatz
www: <a class="moz-txt-link-freetext" href="http://www-int.impmc.upmc.fr/~paulatto/">http://www-int.impmc.upmc.fr/~paulatto/</a>
mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 5</pre>
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