Tutorial – Calculations of various properties¶

Band structure and density of states¶

We can create the input files for the calculations of the band structure (BS) and the density of states (DOS) by simply typing

vise vs -t band

and

vise vs -t dos

In each directory, we run the vasp calculations.

Here, the band path is determined based upon the seekpath code, so if one uses the plot for publication or presentation, please cite the following paper.

Y. Hinuma, G. Pizzi, Y. Kumagai, F. Oba, I. Tanaka, Band structure diagram paths based on crystallography, Comp. Mat. Sci. 128, 140 (2017). DOI: 10.1016/j.commatsci.2016.10.015.

Vise also provides the plotters of BS and DOS based on with plot_band (= pb) and plot_dos (= pd) sub-commands. Type the following commands in the BS and DOS calculation directories,

vise pb -f band.pdf

and

vise pd -f dos.pdf

The band-edge positions including the band gap is also evaluated using the be`(= :code:`band_edge) sub-command.

vise be

The effective masses are calculated using BoltzTrap2. The subcommand is em`(= :code:`effective_mass) sub-command. The essential key parameter is the carrier concentration, and user need to input exponential parts of base-10 in cm-3 (A typical value is between 17 – 20).

vise em -c 17 19

Static and ionic dielectric constant¶

We can also create the input files for the calculation of the static and ionic dielectric constant.

vise vs -t dielectric_dfpt

Instead, when one wants to use the finite field method,

vise vs -t dielectric_finite_field

Absorption coefficient¶

We can also create the input files for the calculation of the absorption coefficient.

vise vs -t dielectric_function

vise pa