Hello,

I am now using the command “compute adf” to analyze the simulated material’s angle information. I just ask for help to know if it’s possible to use compute adf command to obtain the numbers of each angle type. In other words, what’s the meaning of the second ADF value?

The second ADF value is reported as a cumulative sum of all bins up to the current bins, averaged over atoms of type *itypeN* . It represents the number of angles per central atom with angle less than or equal to the angle of the current bin, analogous to the coordination number radial distribution function.

Above is the official description, however, I still can’t understand it. Is there a numeric relationships?

Thanks.

What do you mean by that?

relationship between what?

Please note that the compute adf command has no knowledge of angle types, it only considers atoms and atom types. The command line allows you to select triples of atom types and collect data about them, i.e. how likely they are to form within the limits given in the documentation. The ADF computation is complex and thus is also the description not trivial, to understand the compute adf documentation it is necessary to fully understand compute rdf.

Thank you for your reply.