lattice parameter

Predefined models

For model calculations, the following preset models are defined

lattice = chain
lattice = square
lattice = cubic
lattice = bethe

The first three models use tight-binding parameters up to second nearest neighbors. One can specify them by

t = 1
t' = -0.1

The last one, bethe, use only parameter t, which defines the width (4t) of the semicircular density of states.

../_images/model.png

Wannier90 format

For DFT+DMFT calculations and model calculations of other lattice structures, hopping parameters in the Wannier90 format can be imported by

lattice = wannier90

Place the Wannier90 file in the current directory with the name seedname_hr.dat. For details of the Wannier90 format, see SciPost 2021.

Connection to external programs

For experts, the lattice data may be prepared by your own. In this case, use

lattice = external

In this mode, you should make all necessary data in dft_input group in seedname.h5. The data structure follows DFTTools. For details, see the reference manual of DFTTools.

The pre-process dcore_pre does not touch the data in dft_input group, and write only additional data such as interactions into DCore group.