slabcc_data.zip (1.16 GB)

SLABCC: Total energy correction code for charged periodic slab models

Download (1.16 GB)
dataset
posted on 30.07.2018 by Farzalipour Tabriz, Meisam, Aradi, Bálint, Deák, Peter, Frauenheim, Thomas

Test sets for SLABCC (SLAB Charge Correction) including the input files, input parameters and the expected output.
The geometries correspond to the positively charged Cl-vacancy on the surface of the NaCl slab with different vacuum thickness.

SLABCC can be downloaded from https://github.com/MFTabriz/slabcc

 

History

Licence

Exports