Density of states for 2D systems in the BZ, QDOS (spectral function) plots

Spectral density, $q_{\parallel}$ dependent plots are also possible. QDOS must be used as a running option. There are 2 possibilities:

1. q-dos for a given energy range along lines in the 2d BZ (e, q, dos);
2. q-dos for one energy in the whole 2d-BZ (qx, qy, dos).

The q-dos plots need a 3d visualization program (gnuplot works for primitive output) gli is better in this respect. GLI is a free software look at: http://iffwww.iff.kfa-juelich.de/gli/gli.html for more details, and downloads. The energy range defined as usual, but you must also define the q-lines along which the dos will be calculated this is done using :

============= Example from inputcard ==================
BNDKPNTS=         2
KPNTLIST     (normalized)                     NKMESH

0.0	0.0	0.0		0.0	0.0	0.0				gamma
0.5	0.0	0.0		0.0	0.0	0.0		100		x

=======================================================

You read BNDKPNTS=2 k-points to be connected with a line in this example you go from $\Gamma$ to X with 100 k-points.

Another example is
============= Example from inputcard ==================
BNDKPNTS=         3
KPNTLIST     (normalized)                     NKMESH

1.0	0.0	0.5		0.0	0.0	0.0				w
0.0	0.0	0.0		0.0	0.0	0.0		50		gamma
0.5	0.0	0.0		0.0	0.0	0.0		50		x

=======================================================

Here you get the $q_{\parallel}$ resolved DOS along a line connecting the W point with the $\Gamma$ and then the $\Gamma$ to the X point in the reciprocal lattice, and you use 50 points for each one of the two parts of the line.

Similar to the DOS the q-dos for each atom is written in a file called kkr$***$z$**$.qdos. The two energy.qdos, kpoints.qdos files contain information about the energy grid and the points in the reciprocal space. If the calculation is spin polarized then as was the case for the DOS information on two spins are written one after the other in each file with different signs.

Now we will explain how to visualize the QDOS. For this we use the gli program and we need also as an input file the qdosplot.gli script. We change the kkr* file name for the desired atom and keeping only one spin in plot.dos. We also need the two files with the information on the grids. In the qdosplot.gli in the 3,4,5 line we give consecutively the name of the plot.dos and of the two fort files that contain the information on the grids. In line 22 we define the title of the plot and in the line 31 the range of the energy in eV. In line 39 we define the range for the qdos (h:= ) and in the parenthesis we give the grid for the isolines. In line 54 is the Fermi energy in eV and in line 77 we give the name of the output file which is in eps format.

After we have build up the qdosplot.gli file then we just execute gli and in the prompt we write "@ qdosplot.gli" and automatically we get the picture plus the output eps file.