[QE-developers] Fwd: [QE-users] stress in electric fields

[Paolo Giannozzi]

Is anybody / has anybody been working on this? P.
---------- Forwarded message ----------
From: Cohen, Ronald <rcohen at carnegiescience.edu>
Date: Thu, Mar 15, 2018 at 12:03 PM
Subject: [QE-users] stress in electric fields
To: users at lists.quantum-espresso.org


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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