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[phyu21]

Install necessary dependencies

!pip install ase
!pip install matplotlib
!pip install h5py

Upload the Py4Vasp ZIP file

from google.colab import files
uploaded = files.upload()

import zipfile
import os

Unzip the uploaded file

for filename in uploaded.keys():
if filename.endswith('.zip'):
with zipfile.ZipFile(filename, 'r') as zip_ref:
zip_ref.extractall(".")

Change directory to the unzipped folder

unzipped_folder = filename.replace('.zip', '')
os.chdir(unzipped_folder)

Install Py4Vasp

!pip install .

Upload VASP output files

uploaded = files.upload()

for filename in uploaded.keys():
if filename.endswith('.zip'):
with zipfile.ZipFile(filename, 'r') as zip_ref:
zip_ref.extractall(".")

Load and analyze VASP results

import py4vasp
import matplotlib.pyplot as plt

Specify the path to your VASP output files

output_path = "./your_vasp_output_directory" # Replace with the actual path

Load VASP calculation results from the specified directory

calc = py4vasp.Calculation.from_path(output_path)

Read and plot the band structure

band_structure = calc.band_structure.read()
band_structure.plot()
plt.title("Band Structure of Perovskite Solar Cell")
plt.xlabel("Wave Vector")
plt.ylabel("Energy (eV)")
plt.show()

Read and plot the density of states (DOS)

dos = calc.dos.read()
dos.plot()
plt.title("Density of States (DOS) of Perovskite Solar Cell")
plt.xlabel("Energy (eV)")
plt.ylabel("DOS (states/eV)")
plt.show()

Extract additional information if needed

projected_dos = calc.dos.project("O") # Example for projecting onto oxygen atoms
projected_dos.plot()
plt.title("Projected DOS on Oxygen Atoms")
plt.xlabel("Energy (eV)")
plt.ylabel("DOS (states/eV)")
plt.show()

Analyze other properties like total energy, forces, etc.

energy = calc.energy.read()
print(f"Total Energy: {energy} eV")

forces = calc.forces.read()
print(f"Forces on atoms:\n{forces}")

You can also visualize the structure

structure = calc.structure.read()
structure.plot()
plt.title("Perovskite Solar Cell Structure")
plt.show()