Extracting Band Structure

ABACUS can calculate the energy band structure, and the examples can be found in examples/band. Similar to the DOS case, we first, do a ground-state energy calculation with one additional keyword “out_chg” in the INPUT file:

out_chg             1

This will produce the converged charge density, which is contained in the file SPIN1_CHG.cube. Then, use the same STRU file, pseudopotential file and atomic orbital file (and the local density matrix file onsite.dm if DFT+U is used) to do a non-self-consistent calculation. In this example, the potential is constructed from the ground-state charge density from the proceeding calculation. Now the INPUT file is like:

#Parameters (General)
ntype 1
nbands 8
calculation nscf
basis_type lcao
read_file_dir   ./

#Parameters (Accuracy)
ecutwfc 60
scf_nmax 50
scf_thr 1.0e-9
pw_diag_thr 1.0e-7

#Parameters (File)
init_chg file
out_band 1
out_proj_band 1

#Parameters (Smearing)
smearing_method gaussian
smearing_sigma 0.02

Here the the relevant k-point file KPT looks like,

K_POINTS # keyword for start
6 # number of high symmetry lines
Line # line-mode
0.5 0.0 0.5 20 # X
0.0 0.0 0.0 20 # G
0.5 0.5 0.5 20 # L
0.5 0.25 0.75 20 # W
0.375 0.375 0.75 20 # K
0.0 0.0 0.0 1 # G

This means we are using:

  • 6 number of k points, here means 6 k points: (0.5, 0.0, 0.5) (0.0, 0.0, 0.0) (0.5, 0.5, 0.5) (0.5, 0.25, 0.75) (0.375, 0.375, 0.75) (0.0, 0.0, 0.0)

  • 20/1 number of k points along the segment line, which is constructed by two adjacent k points.

Run the program, and you will see a file named BANDS_1.dat in the output directory. Plot it to get energy band structure.

If “out_proj_band” set 1, it will also produce the projected band structure in a file called PBAND_1 in xml format.

The PBAND_1 file starts with number of atomic orbitals in the system, the text contents of element <band structure> is the same as data in the BANDS_1.dat file, such as:

<band_structure nkpoints="96" nbands="50" units="eV">

The rest of the files arranged in sections, each section with a header such as below:

 index="                                       1"
 atom_index="                                       1"
 l="                                       0"
 m="                                       0"
 z="                                       1"

The shape of text contents of element <data> is (Number of k-points, Number of bands)