This is a casm-utilties plugin. It takes the path to a structure (VASP format), converts it to its primitive form, and saves the primitive structure to a new file.
The conventional fcc cell for Ni is
Ni_fcc_conventional
1.0
3.50950044 0.00000000 0.00000000
0.00000000 3.50950044 0.00000000
0.00000000 0.00000000 3.50950044
Ni
4
Direct
0.00000000 0.00000000 0.00000000
0.50000000 0.50000000 0.00000000
0.50000000 0.00000000 0.50000000
0.00000000 0.50000000 0.50000000
If stored to a file named fcc_conventional.vasp we can create the primitive fcc cell with the following command:
casmutils primify --superstructure fcc_conventional.vaspWill output the primitive structure to the screen
1.00000000
0.00000000 1.75475022 1.75475022
1.75475022 0.00000000 1.75475022
1.75475022 1.75475022 0.00000000
Ni
1
Direct
0.00000000 0.00000000 0.00000000 Ni
To save the output to a file pipe it or use the --output option:
casmutils primify --superstructure fcc_conventional.vasp --output fcc_primitive.vasp