[Wien] Phonon calculation

Madesis Ioannis(John) imadesis at physics.uoc.gr
Tue Apr 21 22:12:14 CEST 2015


Hello

I am running some calculations using the phonopy software, and I had 
this idea-question. For example, I run the YBCO6.5, with 25 different 
displacements, wιth the corresponding 25 *.struct files. My question 
would be the following:
Assuming I have just completed the run for the first displacement. Is 
there a way to transfer my converged data to the NEXT structure (plane 
waves+ orbitals), in order to minimize the number of iterations for the 
SCFs to come? I understand that it might be risky, however it would 
(probably) lead to a much faster convergence for the rest of the 
structures.

-- 
Ioannis Madesis (Μαδέσης Ιωάννης)
PhD Student
Atomic and Molecular Physics
Department of Physics
University of Crete
(0030)-210-6503598


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