Name		Name	Last commit message	Last commit date
parent directory ..
abacus_plot		abacus_plot
examples/Si		examples/Si
README.md		README.md
cube_manipulator.py		cube_manipulator.py
setup.py		setup.py

README.md

Plotting tool for ABACUS

Band Structure and Fat Bands
DOS and PDOS
Dipole and Absorption

Requirements

Installation

Use the following command to install this tool:

python setup.py install

Usage

There are two ways to use this tool:

Specify parameters in band.py (dos.py, dipole.py) directly, and then python **.py. And you can also import module in your own script e.g. from abacus_plot.band import Band. (Recommend)
Command-line tools are also supported in this tool. In this way, you need prepare an input file and execute some commands (see below). You can use abacus-plot -h to check command-line information

Band Structure

First, prepare a file named 'config.json' in json format:

{
    "bandfile": "BANDS_1.dat",
    "efermi": 6.585653952007503,
    "energy_range": [-1.5, 6],
    "kptfile": "KPT"
}

Property	Type	Note
bandfile	str or List[str]	Bands data file output from ABACUS. 'BANDS.dat' for band structure and 'PBANDS' for projected band structure
efermi	float or List[float]	Fermi level in eV
energy_range	list	Range of energy in eV
shift	bool	If set 'true', it will evaluate band gap (only for semiconductors and insulators). Default: 'false'
index	List[int] or Dict[str, List[int]] or Dict[str, Dict[int, List[int]]]]	Extract PBANDS of each atom from 'PBANDS_*' file e.g. [index_0, index_1...] or {index_0:[l_0, l_1, ...], ...}, [index_0:{l_0:[m_0, m_1, ...], ...}, ...]
atom_index	List[int] or Dict[str, List[int]] or Dict[str, Dict[int, List[int]]]]	Extract PBANDS of each atom with same atomindex from 'PBANDS*' file e.g. [atom_index_0, atom_index_1...] or {atom_index_0:[l_0, l_1, ...], ...}, [atom_index_0:{l_0:[m_0, m_1, ...], ...}, ...]
species	List[str] or Dict[str, List[int]] or Dict[str, Dict[int, List[int]]]]	Extract PBANDS of each atom with same species from 'PBANDS_*' file e.g. [elem_0, elem_1...] or {elem_0:[l_0, l_1, ...], ...}, [elem_0:{l_0:[m_0, m_1, ...], ...}, ...]
kptfile	str	K-points file with Line mode in ABACUS format
label	str or List[str]	Label of band structure
color	str or List[str]	Color of band structure

If you want to plot band structure of nspin=2 or compare two band structure on same k-path, you can set bandfile, efermi, label, color in list type.

The kptfile should be as follows, and notes after # will be set as k-points label automatically.

K_POINTS
7
Line
0.5     0.5     0.5     20      #L
0.0     0.0     0.0     20      #G
0.5     0.0     0.5     10      #X
0.5     0.25    0.75    15      #W
0.5     0.5     0.5     10      #L
0.375   0.375   0.75    20      #K
0.0     0.0     0.0     1       #G

Then, use the following command to plot band structure:

abacus-plot -b

Then, the following command will plot projected band structure and figures output to directory PBAND*_FIG ($=1$ for $nspin=1$, $=2$ for $nspin=2$):

abacus-plot -d -p

Then, the following command will output parsed partial DOS to directory PBAND*_FILE ($=1$ for $nspin=1$, $=2$ for $nspin=2$):

abacus-plot -d -o

DOS

First, prepare a file named 'config.json' in json format:

{
    "pdosfile": "PDOS",
    "efermi": 6.585653952007503,
    "energy_range": [-5, 7],
    "dos_range": [0, 5],
    "species": {
        "C": {
            "0": [0],
            "1": [0, 1]
        },
        "Si": [0, 1]
    },
    "pdosfig": "pdos.png"
}

If you only want to plot total DOS, you can modify pdosfile to tdosfile and do not set species and pdosfig.

Property	Type	Note
tdosfile	str	Total DOS data file output from ABACUS
pdosfile	str	Partial DOS data file output from ABACUS in xml format
efermi	float	Fermi level in eV
energy_range	list	Range of energy in eV
shift	bool	If set 'true', it will evaluate band gap. Default: 'false'
index	List[int] or Dict[str, List[int]] or Dict[str, Dict[str, List[int]]]]	Extract PDOS of each atom e.g. [index_0, index_1...] or {index*0:[l_0, l_1, ...], ...}, [index_0:{l_0:[m_0, m_1, ...], ...}, ...]
_atom_index*	List[int] or Dict[str, List[int]] or Dict[str, Dict[str, List[int]]]]	Extract PDOS of each atom with same atom*index e.g. [atom_index_0, atom_index_1...] or {atom_index_0:[l_0, l_1, ...], ...}, [atom_index_0:{l_0:[m_0, m_1, ...], ...}, ...]
_species*	List[str] or Dict[str, List[int]] or Dict[str, Dict[str, List[int]]]]	Extract PDOS of each atom with same species e.g. [elem_0, elem_1...] or {elem*0:[l_0, l_1, ...], ...}, [elem_0:{l_0:[m_0, m_1, ...], ...}, ...]
_tdosfig*	str	Output picture of total DOS
pdosfig	str	Output picture of partial DOS

Then, the following command will plot total DOS:

abacus-plot -d

Then, the following command will plot partial DOS:

abacus-plot -d -p

Then, the following command will output parsed partial DOS to directory PDOS_FILE:

abacus-plot -d -o

abacus-develop/tools/plot-tools at develop · AroundPeking/abacus-develop · GitHub

Expand file tree

Breadcrumbs

plot-tools

Directory actions

More options