WorkFunctionPlot

WorkFunctionPlot.py

import matplotlib
matplotlib.use('Agg')
import matplotlib.pyplot as plt
from pymatgen.analysis.surface_analysis import WorkFunctionAnalyzer

plt.figure(figsize=(20, 15))


kwargs = {
    "poscar_filename": './CONTCAR',
    "locpot_filename": './LOCPOT',
    "outcar_filename": './OUTCAR',

}

wf_analyzer_shift = WorkFunctionAnalyzer.from_files(
    shift=-0.25,
    blength=3.7,
    **kwargs)

wf_analyzer_shift.get_locpot_along_slab_plot(plt=plt, label_fontsize=30)
plt.savefig('tmp.png', dpi=400)