[Pw_forum] stress

[Gabriele Sclauzero]

Dear Hanghui,

hanghui chen wrote:
> Dear PWSCF developers,
>        I have a quick question. If I use ultrasoft pseudopotential 
> (USPP), is the stress correctly calculated? If I remember correctly, the 
> stress is not correctly calculated with USPP in the old version of QE. 
> Is it solved in the new version 4.1? If I turn on Hubbard U, there is 
> another contribution to the internal stress tensor. Is that contribution 
> correctly calculated if I use USPP?

The Hubbard U contribution is added to the stress tensor by subroutine stress_hub.f90 and 
it seems to work properly also for USPP, at least from my experience.
You can also perform a small test by yourself (for instance for a cubic symmetry system) 
and report the result.
That would be nice!


HTH

GS


>        Thank you very much.
> 
> Hanghui Chen
> Department of Physics
> Yale University
> 
> 
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