Data for CH3Br example of KPFM simulation with PP-AFM

Input data for an example of a KPFM simulation with the ppafm code (https://github.com/Probe-Particle/ppafm). Serves to calculate the LCPD of a methylbromide (CH3Br) as the sample.

Included files:

• hartree_potential_V0.cube: Electrostatic potential around the CH3Br molecule, as calculated with the FHI-AIMS DFT code (https://fhi-aims.org/), without any external electric field
• hartree_potential_Vz.cube: Electrostatic potential around the CH3Br molecule, as calculated with the FHI-AIMS DFT code, in the homogeneous external electric filed of 1 eV/nm.

Other inputs necessary to run the simulation,

• params.ini: contains basic parameters of the simulation
• run.sh: the script to run the simulation

can be found after downloading the ppafm code from the above link in the ppafm/examples/CH3Br_KPFM/ directory.