Calculate the structure or energy of interlayer dislocations in bilayer graphene using a method developed by Murray Daw.
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The provided code is written in python and C++. For python, it assumes that you have the numpy and scipy packages installed. For C++ it assumes you have the eigen module installed.
python==2.7.16; numpy==1.16.6; scipy==0.13.0b1;
Eigen = 3.3.90 (make sure Eigen is in your path variable)
Compile the C++ with the following command.
python setup_ID_DAW.py build_ext --inplace
Note this is for python 2.7 . You may need to specify a specific compiler flag as well (e.g. CC=g++).
This will give you a module named '_IDDAW' that is referenced from python.
A few sample calculations are given in the 'Daw_interlayer.py' file.
The code works by inputing the material parameters (C, A), supercell dimensions (a1, a2, a3), and the dislocation geometry (list of numpy arrays). A dislocation is specified as a 3x3 numpy array [location,line_direction,burgers_vector].