[Pw_forum] maybe a bug in the QE 4.0.4
baroni at sissa.it
Wed Apr 1 16:50:46 CEST 2009
Is your calculated stress OK with USPP at vaishing electric field?
On Apr 1, 2009, at 4:48 PM, hanghui chen wrote:
> Dear PWscf developers and in particular Professor Baroni,
> Thank you very much for your instructions.
> I did the test to check the forces and stress in the Berry
> phase method with the ultrasoft pseudopotential. The forces are
> correct but the stress is around 50% smaller. I am not sure whether
> it is due to the ultrasoft pseudopotential or not.
> I would greatly appreciate it if the developers of QE could
> reexamine the calculation of stress in the Berry phase method with
> the ultrasoft pseudopotential.
> Best wishes.
> Hanghui Chen
> Department of Physics,
> Yale University
> Pw_forum mailing list
> Pw_forum at pwscf.org
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -
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