Installation

The minushalf CLI can be easily installed by PyPI with the following command.

$ pip install minushalf

Requirements

The minushalf CLI was built in order to automate the application of the DFT -1/2 [1] method. Thus, as the method requires the calculation of eigenvalues for each kpoint and band, it is necessary to install some software that performs ab initio calculations. Currently, the following softwares are supported by the program:

• VASP [2] [3]

References

[1]

12. 7. Ferreira, M. Marques, and L. K. Teles, AIP Adv. 1, 032119 (2011).

[2]

7. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).

[3]

7. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996).