To run the example.py successfully, the following revisions must be applied:
patch-to-run-example.py.zip
After applying the above patch, the following results will be obtained:
$ pyenv shell datasci
$ git clone https://github.com/DerekDardzinski/OgreInterface.git OgreInterface.git && cd $_
$ pip install -e .
$ cd OgreInterface
$ python example.py
Generating Interfaces for Al(111)[0] and InAs(111)[0]:
100%|███████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 9/9 [00:00<00:00, 22.16it/s]
Film: Al(1 1 1)
Substrate: InAs(1 1 1)
Epitaxial Match Along \vec{a} (film || sub): (3*[-1 1 0] || 2*[-1 1 0])
Epitaxial Match Along \vec{b} (film || sub): (3*[-1 0 1] || 2*[-1 0 1])
Strain (%): 0.000
Cross Section Area (Ang^2): 63.574
Film: Al(1 1 1)
Substrate: InAs(1 1 1)
Epitaxial Match Along \vec{a} (film || sub): (4*[-1 1 0] || 1*[-1 3 -2])
Epitaxial Match Along \vec{b} (film || sub): (4*[-1 0 1] || 1*[-3 2 1])
Strain (%): 0.784
Cross Section Area (Ang^2): 111.254
Film: Al(1 1 1)
Substrate: InAs(1 1 1)
Epitaxial Match Along \vec{a} (film || sub): (3*[ 1 1 -2] || 2*[ 1 1 -2])
Epitaxial Match Along \vec{b} (film || sub): (3*[-1 1 0] || 2*[-1 1 0])
Strain (%): 0.000
Cross Section Area (Ang^2): 127.147
Film: Al(1 1 1)
Substrate: InAs(1 1 1)
Epitaxial Match Along \vec{a} (film || sub): (3*[ 1 0 -1] || 2*[ 0 1 -1])
Epitaxial Match Along \vec{b} (film || sub): (3*[-1 2 -1] || 2*[-2 1 1])
Strain (%): 0.000
Cross Section Area (Ang^2): 127.147
Film: Al(1 1 1)
Substrate: InAs(1 1 1)
Epitaxial Match Along \vec{a} (film || sub): (3*[ 1 0 -1] || 2*[ 1 0 -1])
Epitaxial Match Along \vec{b} (film || sub): (3*[-1 2 -1] || 2*[-1 2 -1])
Strain (%): 0.000
Cross Section Area (Ang^2): 127.147
Film: Al(1 1 1)
Substrate: InAs(1 1 1)
Epitaxial Match Along \vec{a} (film || sub): (3*[-1 2 -1] || 2*[-1 2 -1])
Epitaxial Match Along \vec{b} (film || sub): (3*[-2 1 1] || 2*[-2 1 1])
Strain (%): 0.000
Cross Section Area (Ang^2): 190.721
Film: Al(1 1 1)
Substrate: InAs(1 1 1)
Epitaxial Match Along \vec{a} (film || sub): (3*[ 0 1 -1] || 2*[ 0 1 -1])
Epitaxial Match Along \vec{b} (film || sub): (3*[-3 2 1] || 2*[-3 2 1])
Strain (%): 0.000
Cross Section Area (Ang^2): 190.721
Film: Al(1 1 1)
Substrate: InAs(1 1 1)
Epitaxial Match Along \vec{a} (film || sub): (3*[-2 3 -1] || 2*[ 1 2 -3])
Epitaxial Match Along \vec{b} (film || sub): (3*[-1 0 1] || 2*[-1 1 0])
Strain (%): 0.000
Cross Section Area (Ang^2): 190.721
Film: Al(1 1 1)
Substrate: InAs(1 1 1)
Epitaxial Match Along \vec{a} (film || sub): (3*[-2 3 -1] || 2*[-2 3 -1])
Epitaxial Match Along \vec{b} (film || sub): (3*[-1 0 1] || 2*[-1 0 1])
Strain (%): 0.000
Cross Section Area (Ang^2): 190.721
Regards,
Zhao
To run the
example.pysuccessfully, the following revisions must be applied:patch-to-run-example.py.zip
After applying the above patch, the following results will be obtained:
Regards,
Zhao