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README.md
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setup.py
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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:

  1. 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)
  2. 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