[Wien] phonon calculation

Yundi Quan quanyundi at gmail.com
Mon Sep 26 12:10:50 CEST 2011


In order to get the correct input structure for phonon calculation, I need
to first find the structure with minimal force. How much force is small
enough? Is 1.0 mRy/bohr small enough? (I only want to calculate the phonon
at gamma point to see whether the system is stable or not at gamma point)
Should I first carry out internal structure minimization or crystal
structure minimization?



Yundi
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