kcbhamu / CoFFEE

Corrections for formation energy and eigenvalues for charged defect simulations

CoFFEE

Corrections for formation energy and eigenvalues for charged defect simulations

CoFFEE: Corrections For Formation Energy and Eigenvalues is a complete electrostatic corrections package applicable to charged defects in 3D (bulk), 2D (slabs, 2D materials) and 1D (nanowires, nanoribbons) systems. The code is released under the BSD license. Please cite the following paper if you use this code in your work:

CoFFEE: Corrections For Formation Energy and Eigenvalues for charged defect simulations, Mit H. Naik and Manish Jain, Computer Physics Communications 226, 114 - 126 (2018). [link] [arxiv]

The UserGuide.pdf helps you run through the installation, examples and in setup of your input files for the code.

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DEPENDENCIES:

1. SciPy (https://www.scipy.org/install.html)
2. NumPy (https://docs.scipy.org/doc/numpy/user/install.html)
3. mpi4py (https://mpi4py.scipy.org/docs/usrman/install.html)
4. matplotlib (http://matplotlib.org/users/installing.html)
5. Cython, if you wish to make any changes to the Poisson solver.

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INSTALL:

Run the following command from the CoFFEE folder:

python3 setup.py build_ext -b PoissonSolver/

This checks for the dependencies and compiles the C routines in the folders:

• PoissonSolver/MV_2D_cy/,
• PoissonSolver/MV_1D_cy/ and
• PoissonSolver/PS_3D_cy/

If you have Cython intalled, this command will first Cythonize the .pyx files present in these directories, and then compile the .c file generated.

On compiling the C code, this creates the following .so files in the PoissonSolver/ folder:

• matvec1D.so
• matvec2D.so
• ps3D.so

(In case these file names have changed for some reason, you would have to rename them to the above.)

(Run clean.py to remove the .so files before recompilation)

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To report current bugs or problems, contact

• Mit H. Naik: [e-mail]
• Manish Jain: [e-mail]

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