QC - A program for calculating quantum capacitance from VASP output.

Usage

• The most basic invocation of the program is as follows:

python3 QC.py <DOS_file>

where you'd replace <DOS_file> with the filename and path of the file containing the density of states data. For example, if the DOS data is in the file DOSCAR in the same directory as the python script, you'd do:

    python3 QC.py DOSCAR

This will print the quantum capacitance (QC) at T = 300K for 100 evenly spaced points in the range [-5eV,5eV].

• The program has some optional arguments if you want to change the parameters of the calculation (temperature, number of points and range of potentials). Run the program with the "-h" flag to print a list of available options and how to use them:

python3 QC.py -h

For example, if you wanted to calculate the capacitance at T=350K you would do:

python3 Qc.py -T 350 

Everything other than the location of the data file is optional, however, and the program will run perfectly fine without them.