Calculator for structural PARAMeters of armchair-type Nanotubes. (cparam)
Gustavo Domínguez Rodríguez, Gabriel Iván Canto Santana, Jorge Alejandro Tapia Gonzalez, Cesar Alberto Cab Cauich
When simulating a relaxation process, it is common to obtain the distances and angles of the final bonds, as well as other geometric parameters, such as the radius of the structures, the height of the unit cell, among others. Therefore, a package was developed to calculate the parameters commonly associated with armchair-type nanotubes, along with their average values. The program works for one or more chemical species present in the structure. It is implemented to run in both Linux and MS Windows command-line interfaces, without the need for the user to employ any visualization software to manually specify each atom delimiting the distance. Preliminary versions of this program have been used to obtain results published in indexed journals.
Features
- DFT
- VASP