[DFTB-Plus-User] graphene melting

[sandeep singh]

Hi DFTB+ users,

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.
 Thanks in advance
-- 
Regards

Sandeep Kumar Singh
PhD Student
Condensed Matter Theory Group
CGB building U 2nd floor
University of Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium

Email: SandeepKumar.Singh at ua.ac.be
san2007iit at gmail.com
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