Skip to content

Commit fe2eb22

Browse files
committed
Update docs of abacus_cal_work_function
1 parent 71a40c2 commit fe2eb22

1 file changed

Lines changed: 4 additions & 1 deletion

File tree

src/abacusagent/modules/submodules/work_function.py

Lines changed: 4 additions & 1 deletion
Original file line numberDiff line numberDiff 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)

0 commit comments

Comments
 (0)