potentialFromDDEC

A script that calculates the potential drop, dipole correction and creates figures from the DDEC6 surface charges

Parameters

• -i - Input DDEC file for calculating.
• -b - The bin size for z-axis creation [Angs]
• -s - The index of first electrode atom .xyz coordinates
• -e - The index of last electrode atom .xyz coordinates
• -N - Sigma value for Gaussian filter
• -a - Electrode area [Angs2] for the dipole correction (if not given, the electrode area is estimated as rectangle unit cell x * unit cell y)

Example

COMMAND TO RUN PROGRAM

python potentialFromDDEC.py -i DDEC6_even_tempered_net_atomic_charges.xyz -b 0.1 -s 0 -e 448 -N 2

OUTPUT OF EXAMPLE DDEC RESULTS

(Printed to terminal)

Potential drop [V]: 1.8434295130861662
Dipole correction [V]: 0.5710576676392137

(Created files)

• potential.png, potential.svg - potential profile in z direction (without dipole correction)
• chargeDens.png, chargeDens.svg - charge density profile in z direction
• data.csv - .csv file containing data