Pressure parameters  [SOLVED]

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Pressure parameters  [SOLVED]

Postby jlwindy » Sat Apr 13, 2019 7:23 pm

Dear all

l want to compute the elastic constant of PZT under pressure.First,i optimized the structure under pressure to get the new structure.Then,Should I include pressure parameters when calculating the DDB file?

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

Re: Pressure parameters

Postby ebousquet » Fri Apr 26, 2019 8:06 am

Dear jlwindy,
I never tried that, but I guess yes, you should keep the pressure flag all along.
Best wishes,
Posts: 303
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

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