Using the R.I.N.G.S. code it possible to study amorphous as well as crystalline structures.
Nevertheless the calculations for crystalline structures are slightly different and more CPU time consuming than the standard ones for amorphous structures.
Since calculations are simplified for amorphous structures we decided to use an option in order to activate or deactivate the computations for crystalline structures.
Note otherwise that crystalline groups as well as crystalline positions are not accepted by the R.I.N.G.S. code.
It is mandatory to provide a complete 3D model of the system to be studied.
In the R.I.N.G.S. code the default option for computations is to study amorphous cells and not crystalline cells !
Thus in order to study crystalline structures with the R.I.N.G.S. code a very simple procedure as to be followed:
- Edit and modify the "parameters.F90" file located in the "rings-code/src" directory
- Build and install a version (serial or MPI) of the so-modified R.I.N.G.S. code
- Specify complete lattice parameters inlcuding lattice angles in the 'input' file.
- Run the modified R.I.N.G.S. code on the crystalline structure
The detailed procedure is describe thereafter.