search

DerekDardzinski / OgreInterface

Package for creating and optimizing lattice matched and domain matched epitaxial interfaces.
Other
0 stars 4 forks source link

Fix the project to run `https://github.com/DerekDardzinski/OgreInterface/blob/main/OgreInterface/example.py` successfully. #4

Open hongyi-zhao opened 7 months ago

hongyi-zhao commented 7 months ago

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