Solution LAB3 graphene
Revision as of 12:32, 1 April 2021 by Daniele Varsano (talk | contribs)
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- Graphene has an honeycomb lattice and we can define the unit cell by considering an hexagonal lattice and two atoms per cell. The CC distance is 0.142nm
An input file can be set using an hexagonal bravais lattice as:
&system
ibrav= 4, celldm(1) =4.6542890, celldm(3)=something appropriate, nat= 2, ntyp= 1, [...]
/
ATOMIC_POSITIONS {crystal}
C 0.0000000 0.0000000 0.000000
C 0.3333333 0.6666666 0.000000