Calculates local (or position-resolved) density of states along z-axis. This is usefull when invesigating interfaces between two semiconductors, see here. The program is a post-processing tool that reads output from the Vienna Ab initio Simulation Package.

The previous version of the program was based on the PROCAR file. This approach led to a slightly deformed DOS since delocalized states were underestimated. The present version also supports k-meshes.

Installation

In oder to use the program one has to modify the VASP source code, with the provided patch files. To apply, copy the files to the /src folder of your VASP installation and type:

 patch < fileio.patch
 patch < pardens.patch

Continue as you would normally compile VASP. The modified VASP will generate PARCHG files where the charge density is summed along 'x' and 'y' directions and printed only along the 'z' direction. This will save disk space and also reduce the write time of the files.

Finally, you will also need Gnuplot installed on your system. The color scheme moreland.pal was generated by Bastian Rieck based on work by Kenneth Moreland.

Usage

First perform a self-consistent calculation to obtain a converged WAVECAR. Next, generate PARCHG files for each band and k-point with the following INCAR settings:

LPARD    = .TRUE.
NBMOD    = 0
LSEPB    = .TRUE.
LSEPK    = .TRUE.

After the calculations is finished do:

mkdir parchg_orig
mv PARCHG* parchg_orig

Next one has to change the dosloc.cc file to update the cell parameters, position of the inteface, number of bands and k-points.

Next compile with g++ -o dosloc dosloc.cc and execute the program with ./dosloc. The program will generate the file dosloc-out. As a final step run gnuplot dosloc.plt to generate the figure dosloc.eps. Gnuplot will require the moreland.pal file so that it can read the color pallete.

Limitations

The program does not understand symmetry so use ISYM=-1 in your INCAR.

Example

Localized density of states of the crystalline/amorphous silicon interface.