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new example in README
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freude committed Jul 27, 2020
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Expand Up @@ -175,48 +175,6 @@ from nanonet.negf.greens_functions import surface_greens_function
7. Done. The result will appear on the screen.

![gh_img](https://user-images.githubusercontent.com/4588093/88499950-c74a3100-d00a-11ea-9d0f-86fa470fa47e.png)
### Command line interface

The package is equipped with the command line tool `tb` the usage of which reads:

```
tb [-h] [--k_points_file K_POINTS_FILE] [--xyz XYZ]
[--show SHOW] [--save SAVE]
[--code_name CODE_NAME] param_file
positional arguments:
param_file Path to the file in the yaml-format containing all
parameters needed to run computations.
optional arguments:
-h, --help show this help message and exit
--k_points_file K_POINTS_FILE
Path to the txt file containing coordinates of wave
vectors for the band structure computations. If not
specified, default values will be used.
--xyz XYZ Path to the file containing atomic coordinates. If
specified, it overrides the coordinates specified in
the param_files.
--show SHOW, -S SHOW Show figures, 0/1/2. 0 shows nothing, 1 outputs
figures on screen, 2 saves figures on disk without
showing.
--save SAVE, -s SAVE Save results of computations on disk, 0/1.
--code_name CODE_NAME
Code name is added to the names of all saved data
files.
```


The results of computations will be stored in `band_structure.pkl` file in the current directory.
This file name can be modified by specifying the parameter `--code_name`.

On the computers with `mpi` functions installed, instead of `tb` one has to use its mpi-version `tbmpi`.
The script `tbmpi` parallelises the loop running over the wave vectors.
This script can be used together with the command `mpirun` (below is an example generating 8 parallel processes):

```
mpirun -n 8 tbmpi --show=2 --save=1 --xyz=si.xyz --k_points=k_points.txt input.yaml
```

## Authors

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