Single absorbing atom leads to ghost atom in POSCAR

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Single absorbing atom leads to ghost atom in POSCAR #254

Closed chuntian236 closed 6 months ago

chuntian236 commented 6 months ago

If the supercell has only one absorbing atom, then the generated POSCAR file in the corehole calculation will contain "ghost" atom. The POSCAR is like this (note the second Zn site has 0 atoms): Zn Zn H Cl O 1 0 60 2 30