[Pw_forum] maybe a bug in the QE 4.0.4

[Stefano Baroni]

Is your calculated stress OK with USPP at vaishing electric field?
SB

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
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> Pw_forum at pwscf.org
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
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