gen_qpath

gen_qpath.py [-h] [-o OUTFILE] file_param file_qpoints

Description

gen_qpath.py is a script for generating a list of q-points on a specified q-path.

Positional Arguments

file_param

Config file or HDF5 file. The config file should include:

• (nk0, nk1, nk2) or nk in the [model] section (DCore input),

• (Lx, Ly, Lz) in the [H0] section, or

• dft_h5file in the [DMFT] section.

and

• bvec in [model] section (DCore input). If not given, unit vectors are used.

file_qpoints

File containing a desired q-path.

Example

# qx qy qz name  (in unit of reciprocal lattice vectors)
1/2 0 0  X
0 0 0  Gamma
1/2 1/2 0  M
1/2 0 0  X
1/4 1/4 0  M'

Optional Arguments

-h, –help

Show the help message and exit.

-o OUTFILE, –outfile OUTFILE

Specify the output file name. Default is "q_path.dat".

Example

Basic usage:

$ gen_qpath.py dcore.in qpath.in

Example of the standard output:

$ gen_qpath.py dmft_square.in qpath.in

Read k-grid from file 'dmft_square.in'.
[model]
(nk0, nk1, nk2) = (32, 32, 1)

Read bvec (reciprocal vectors) from file 'dmft_square.in'.
bvec not found. Assume the identity matrix.

Read q-points from 'qpath.in' and convert to grid points.
q-path runs through (w.r.t. reciprocal primitive vectors)
[16  0  0] X
[0 0 0] Gamma
[16 16  0] M
[16  0  0] X
[8 8 0] M'

File 'q_path.dat' generated

x-coordinate for plot
0.00000 X
0.50000 Gamma
1.20711 M
1.70711 X
2.06066 M'

Example for a generated file q_path.dat:

$ cat q_path.dat
0 16.00.00   0.00000 X
0 15.00.00   0.03125
0 14.00.00   0.06250
0 13.00.00   0.09375
0 12.00.00   0.12500
0 11.00.00   0.15625
0 10.00.00   0.18750
0 09.00.00   0.21875
0 08.00.00   0.25000
0 07.00.00   0.28125
0 06.00.00   0.31250
0 05.00.00   0.34375
0 04.00.00   0.37500
0 03.00.00   0.40625
0 02.00.00   0.43750
0 01.00.00   0.46875
0 00.00.00   0.50000 Gamma
0 01.01.00   0.54419
0 02.02.00   0.58839
...