[Pw_forum] PBC problems

[毛飞]

Dear all

 

I have a general question about doing calculation with periodic boundary condition (PBC). When I simulate the bulk materials (e.g. crystals), if I have applied the PBC in 3 dimensions of the simulation box, do I have to give some margins between the considered system and the boundary of the simulation box? Or there should be no space between them, the system should connected with its images seamlessly. But usually, as said in some papers, in order the minimize the spurious interaction with its images, the distance between the considered system and the boundary of the simulation box should be large enough.

 

I am a little puzzled with this issue. Any comment is appreciated. Thank you in advance.

 

Evan



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