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src/abacusagent/modules/submodules Expand file tree Collapse file tree Original file line number Diff line number Diff line change @@ -108,7 +108,10 @@ def abacus_cal_work_function(
108108 - elecstat_pot_work_function_work_path (Path): Path to the ABACUS job directory calculating electrostatic potential and work function.
109109 - elecstat_pot_file (Path): Path to the cube file containing the electrostatic potential.
110110 - averaged_elecstat_pot_plot (Path): Path to the plot of the averaged electrostatic potential.
111- - work_function (float): The calculated work function in eV.
111+ - work_function_results (list): A list of dictionary, where each dictionary contains 3 keys:
112+ - 'work_function': calculated work function
113+ - 'plateau_start_fractional': Fractional coordinate of start of the identified plateau in the given vacuum direction
114+ - 'plateau_end_fractional': Fractional coordinate of end of the identified plateau in the given vacuum direction
112115 """
113116 try :
114117 is_valid , msg = check_abacus_inputs (abacus_inputs_dir )
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