[DFTB-Plus-User] graphene melting
balint.aradi at bccms.uni-bremen.de
Mon Jan 28 08:58:29 CET 2013
Dear Sandeep Kumar Singh,
> I am trying to calculate melting behaviour of graphene. I used time
> step=0.1fs and run the MD code using Anderson thermostat upto temperature
> 6000K. I didnt see any defect formation (5-7 defect or Stones-Walls defect)
> during melting. Is DFTB+ parameters for carbon bond breaking are included
> in file? or anybody can suggest good thermostat or any mechanism to get
> correct results.
I am not an MD expert, but I'd try a stronger coupling of the
thermostat. Also the NoseHoover thermostat would be worth to have a look at.
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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