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The 1.43 release performs a scf calculation of the optimized
structure and the end of the run.<br>
You'd better check your results with it.<br>
Best,<br>
<br>
Éric.<br>
<br>
On 05/19/2011 03:03 AM, mayank gupta wrote:
<blockquote
cite="mid:BANLkTinY83syaXpCby_sox7FGz4+cneMtQ@mail.gmail.com"
type="cite">
<pre wrap="">Hi Dear PWSCF Users
I have relaxed structure using variable cell relaxation method (vc-
relax) and got the relax cell parameter and atomic cordinates
corresponds to total force=0.0004 Ry/A and pressure=0.25 Kbar. I have
used the relaxed parameter for my scf calculations but after scf run
the pressure become -3 Kbar and force is 0.163 Ry/A. kindly suggest
the possible errors.
Thanks
</pre>
</blockquote>
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<br>
<a href="mailto:germaneau@gucas.ac.cn">Dr. Éric Germaneau</a><br>
<br>
College of Physical Sciences<br>
Graduate University of Chinese Academy of Sciences<br>
Yuquan Road 19A<br>
Beijing 100049<br>
China<br>
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