Clamped ion and relaxed ion  [SOLVED]

mgrddb, anaddb, cut3d, electron-phonon coupling,...

Moderators: mverstra, aromero

Clamped ion and relaxed ion  [SOLVED]

Postby jlwindy » Mon Apr 15, 2019 7:44 pm

Dear all
I calculated the Elastic Tensor and Proper piezoelectric constants.Then I want to cumpute the dij with the Elastic Tensor and Proper piezoelectric constants.Should I ues the Elastic Tensor part or relaxed ion part?

Best wishes
jlwindy
jlwindy
 
Posts: 32
Joined: Tue Jan 08, 2019 5:11 pm

Re: Clamped ion and relaxed ion

Postby ebousquet » Fri Apr 26, 2019 8:04 am

Dear jlwindy,
The relaxed one should be associated with the total response. Clamped ions is the "electronic" contribution part.
Best wishes,
Eric
ebousquet
 
Posts: 303
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Clamped ion and relaxed ion

Postby jlwindy » Sun Apr 28, 2019 10:20 am

Dear Eric
I get it.Thank you very much.

Best wishes
jlwindy
jlwindy
 
Posts: 32
Joined: Tue Jan 08, 2019 5:11 pm


Return to Post-processing Tools

Who is online

Users browsing this forum: No registered users and 1 guest

cron