[DFTB-Plus-User] periodic boundary conditions

[Sébastien Nénon]

Dear Jianbing,

You can set the keyword:

     ShowFoldedCoords = Yes

in the option section of dftb_in.hsd. This will force to display all 
atoms in the box. It only affects the display, because the position of 
the atoms (inside or outside the box) has no impact on the calculation. 
In fact, the atom outside the box has a periodic image inside the box.

Best regards

SN