[CP2K-user] Graphite MD on cp2k

[sjam... at eng.ucsd.edu]

Hello cp2k users,

I am currently trying to run an MD simulation on 8 layers graphite to 
generate different snapshots at 300K. The simulation result showed layer 
separation and the carbon atoms were flying out from the unit cell as if 
it's vaporizing. So far I have done the calculation with PBE+DFTD3 
correction, a 3x3 unit cell in xy with RevPBE and DFTD3 correction and 
calculation with kpoints. None have worked out to produce a desired 
vibrational motion. Any advice would be appreciated.

Best,
Sasawat
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