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Single absorbing atom leads to ghost atom in POSCAR #254

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chuntian236 opened this issue Mar 19, 2024 · 0 comments · Fixed by #256
Closed

Single absorbing atom leads to ghost atom in POSCAR #254

chuntian236 opened this issue Mar 19, 2024 · 0 comments · Fixed by #256
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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
@matthewcarbone matthewcarbone added the bug Something isn't working label Mar 19, 2024
@matthewcarbone matthewcarbone self-assigned this Mar 20, 2024
@matthewcarbone matthewcarbone linked a pull request Mar 20, 2024 that will close this issue
v1.2.3 (bugfixes, primarily) #256
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v1.2.3 (bugfixes, primarily) AI-multimodal/Lightshow
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@matthewcarbone @chuntian236