[QE-users] stress in electric fields

[Paolo Giannozzi]

Unfortunately, nobody is working on this and nobody knows who worked on this

Paolo

On Thu, Mar 15, 2018 at 12:03 PM, 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
> office: 202-478-8937 <(202)%20478-8937>
> skype: ronaldcohen
> https://twitter.com/recohen3
> https://www.linkedin.com/profile/view?id=163327727
>
>
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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