I set up this project simply for generating Cartesian coordinates to be used in a slab first-principle calculation. Because the Cartesian coordinates stay unchanged when I add different height of vacuum. There are two bash script in this project.
- supercell.sh
- dirtocar.sh
##Usage First step, just run
$ ./supercell.shNo parameters needed. Following the hints you will create a supercell which you may use in a slab calculation. This script will build a file named input.txt. This file contains four columns, the first containing the atomtype and the following three containing the x y z Direct coordinates of the atom. This script was not written by me. But I can't remember the origin author.
After the input.txt was built, simply type in the terminal
$ ./dirtocar.shthis will convert the Direct coordinates contained in input.txt to Cartesian coordinates and save in the file named cartesian.txt.