diff --git a/README.md b/README.md index f82e25a..e54e378 100644 --- a/README.md +++ b/README.md @@ -63,19 +63,20 @@ Install the package with pip Pre-definition of the structure ------------ -To start using the code, the user must define the B and X site elements in the BX6 octahedra. This can be done by defining the B and X sites species and their relative distances with the entry `system_overwrite` in the `dynamics`, for example, `traj.dynamics(..., system_overwrite=user_system)`. The input `new_sys` is a dict with four entries: +To start using the code, the user must define the B and X site elements in the BX6 octahedra. This can be done by defining the B and X sites species and their relative distances with the additional entry `system_overwrite` in the `dynamics`, for example, + + traj.dynamics(..., system_overwrite=user_system)` + +The input `new_sys` is a dict with four entries: {'B-sites': ['Sn'], 'X-sites': ['I','Br'], 'fpg_val_BB': [[a,b], [c,d]], 'fpg_val_BX': [[a,b], [c,d]]} The four numbers in B-B (`fpg_val_BB`) and B-X (`fpg_val_BX`) connectivity are: -c: NN1 distance of the connected pair - -d: NN2 distance of the connected pair - -a: lower bound of a range of distance that covers both and only NN1 and NN2 - -b: upper bound of a range of distance that covers both and only NN1 and NN2 + c: NN1 distance of the connected pair + d: NN2 distance of the connected pair + a: lower bound of a range of distance that covers both and only NN1 and NN2 + b: upper bound of a range of distance that covers both and only NN1 and NN2 If you are not sure about the relative distances in your system, you can run the `system_test` function with one of your trajectories by calling: @@ -88,6 +89,13 @@ This will give you two plots as follows:

+An alternative way is to directly define the same quantities at the beginning of the `Trajectory` class if you are working with only one system throughout. + + _Xsite_species = ['Cl','Br','I'] + _Bsite_species = ['Pb'] + _fpg_val_BB = [[3,10], [6.3,9.1]] # empirical values for 3D lead halide perovskites + _fpg_val_BX = [[0.1,8], [3,6.8]] # empirical values for 3D lead halide perovskites + Usage ------------