[QE-users] stress in electric fields

[Stefano Baroni]

Hi Ron.

Don’t know the answer to your question, but just be advised that the Quantum ESPRESSO Foundation (http://foundation.quantum-espresso.org <http://foundation.quantum-espresso.org/>) offers a service of “implementation on demand”. If you want a quote, please send a request to foundation at quantum-espresso.org <mailto:foundation at quantum-espresso.org>.

Of course, the above does not exclude that you prefer to work “the usual way” and choose to contact and collaborate with individual developers.

Best regards,
Stefano


> On 15 Mar 2018, at 12:03, Cohen, Ronald <rcohen at carnegiescience.edu> wrote:
> 
> I am wondering the status of including stresses (and forces?) in applied electric fields. I find the following code:
>  !
>   !   Electric field contribution
>   !
>   sigmael(:,:)=0.d0
>   sigmaion(:,:)=0.d0
>   !the following is for calculating the improper stress tensor
> !  call stress_bp_efield (sigmael )
> !  call stress_ion_efield (sigmaion )
> 
> but the commented out routines do not exist. Also, the berrys_phase forces contribution seems to include only the force on the ion core. Any comments on this would be appreciated, especially the name of the person working on this.
> 
> Sincerely,
> 
> Ron
> 
> ---
> Ronald Cohen
> Geophysical Laboratory
> Carnegie Institution
> 5251 Broad Branch Rd., N.W.
> Washington, D.C. 20015
> rcohen at carnegiescience.edu <mailto:rcohen at carnegiescience.edu>
> office: 202-478-8937 <tel:(202)%20478-8937>
> skype: ronaldcohen
> https://twitter.com/recohen3 <https://twitter.com/recohen3>
> https://www.linkedin.com/profile/view?id=163327727 <https://www.linkedin.com/profile/view?id=163327727>	
> 
> 
> 
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