Data for CH3Br example of KPFM simulation with PP-AFM
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下载链接：
https://zenodo.org/record/10562921
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资源简介：
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.
创建时间：
2024-03-04
