ISHIFT=4 more neighbours in slab than bulk
More neighbours found in the slab than in the bulk when using ISHIFT=4.
Likely an issue with unusually large compression, or angular mismatch.
Could this really be the case though? Isn't the bulk DON formed from a transformed version of the bulk, instead of the true bulk?
POSCARs: up_term.vasp POSCAR.mp-352_HfO2 POSCAR.mp-985829_HfS2
DONs: full_broken_DON.dat zoom_broken_DON.dat
Input file: param.in
Output: out.out
Edited by Ned Thaddeus Taylor