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 <[email protected]> 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 >>> [email protected] <mailto:[email protected]> >>> 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> >>> >> > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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