[QE-users] stresses and forces in applied electric fields

[Stefano Baroni]

By the way, stress was coded long, long, ago by Stefano de Gironcoli in linear response: https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.62.2853 <https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.62.2853>
The stress code has most likely gone lost, though Stefano may still have some relics.
Forces should still be there, as they are used to compute effective charges.
SB


> On 26 Mar 2018, at 20:23, Ronald Cohen <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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