Optimisation of solid state compound

Sergey Chulkov sergeya... at gmail.com
Tue Feb 2 20:48:52 CET 2016


Dear Matthew,

for such a small system you might consider to use a k-point mesh to 
accurately sample the Brillouin zone. It is important to keep in mind, 
however, that the implementation of k-point sampling is still at the 
experimental stage.

As a workaround you can increase the size of your unit cell, for example 
using the 2x2x2 supercell instead of the original one. This will 
effectively shrink the Brillouin zone making Γ-point sampling relatively 
reasonable.

All the best,
Sergey

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