[Pw_forum] Regarding symmetry of 2D materials with substitution

[Kondaiah Samudrala]

Dear all,

Primary, I am struggling to make  direct substitute of a transition metal
to  graphene 2D mono layer (in different concentration levels with 4X4X1
super cell). Precisely, except from single atom substitution, all the other
output file changes their symmetry from hexagonal structure.

Here, I am confusing that the above effect is mainly from substitution or
any other  ??? (My supercell calculations with out substitution were
successful with hexagonal symmetries)

or

Shall I go for calculations with non-hexagonal structures of 2D
materials+direct substitutions ??

Please help me in this regard. Thanks in advance

S. Applakondaiah
Researcher
SAINT
Korea
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