[QE-users] Doubt regarding the phonon calculations of RbPbI3

Anupriya Nyayban mamaniphy at gmail.com
Wed Sep 22 16:12:56 CEST 2021


Dear Prof. Paulatto,

Thank you so much for the suggestion and I will definitely check with
conv_thr to 1.d-12 and tr2_ph to 1.d-18.
I have used the  experimental lattice parameters and atomic positions
initially. The scf file (after the relaxation and convergence test) is
attached here.

Thank you!

-- 
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar
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