[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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