[Pw_forum] relaxed structure
germaneau at gucas.ac.cn
Fri May 20 12:22:34 CEST 2011
The 1.43 release performs a scf calculation of the optimized structure
and the end of the run.
You'd better check your results with it.
On 05/19/2011 03:03 AM, mayank gupta wrote:
> 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.
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Dr. Éric Germaneau <mailto:germaneau at gucas.ac.cn>
College of Physical Sciences
Graduate University of Chinese Academy of Sciences
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