Since the detail of the calculations for many physical properties, in particular for ring statistics, depends on the system to be studied it is worth giving some advises that will help the user to setup properly its calculations.
||parameters.F90||Whether to study an amorphous or a crystalline structure - more details in the documentation|
Defines the maximum number of different rings per configuration. The value of NUMA strongly depends on the system under study. Furthermore NUMA has a real impact on the allocation of the memory for the ring statistics since the allocated memory is proportional to NUMA. Depending on the computer used to run the analysis the allocation of the memory for the ring statistics may failed if NUMA is too big, in particular when activating any option to compute advanced properties from ring statistics.
||INTEGER||dvtb.F90||Defines the edge (in number of cells) of the super cell to be constructed to searh for primitive or strong rings. In the case of the utilization of the periodic boundary conditions it is necessary to build a super cell to look for the primitive/strong rings in the central cell. The default value for NBX has been set to 3, nevertheless the value of NBX depends on the system under study and may change.|
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