[Pw_forum] atomic displacements in phonon calculations

Azadi, Sam s.azadi at imperial.ac.uk
Wed Mar 1 11:54:01 CET 2017


Dear Experts, 

I’m interested to know that how the amplitude of atomic displacements are defined in DFPT calculations? 
Apart from the mass term, I assume these displacements are small (how much?) compared to interatomic distances. 

Yours, Sam

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S. Azadi
Imperial College London




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