[DFTB-Plus-User] Is the supercell self-adaptive?

[Bálint Aradi]

Dear Ruggero,

the usual way of allowing for the cell vectors to change during an MD is 
to apply a barostat. DFTB+ implements the Berendsen barostat, which you 
can activate using the Barostat {} keyword within the VelocityVerlet {} 
block (see the manual for further details).

Best regards,

Bálint


On 11/13/24 7:01 PM, Ruggero Gabbrielli via DFTB-Plus-User wrote:
> During a molecular dynamics simulation with periodic boundary conditions is the supercell allowed to change? If this is not happening, how can a periodic material such as graphene comply with the cell without being subjected to some sort of unintended biaxial load, resulting in plate buckling/stretching? Are atom coordinates together with a set of fixed lattice vectors for the supercell considered redundant?
> Ruggero
> 
> Sent from my iPhone
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.uni-bremen.de/en/lmcqm/b-aradi

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