Depth-resolved density of states calculator for VASP

Synopsis

Computes the depth- and k-resolved density of states from the WAVECAR file. The computed data is stored in a binary file and can then be plotted using a simple MATLAB script.

How to build

If FFTW is found, it will be used. Otherwise, MKLROOT environment variable should be set to point to the MKL installation directory. Then:

git clone --recursive https://github.com/eugnsp/vasp_ldos.git
cd vasp_ldos
mkdir build && cd build
cmake -DCMAKE_BUILD_TYPE=RELEASE .. && make

to build the tool.

C++17 compiler is required.

How to run

vasp_ldos [options]

Options:
    -h               print help
    -o <name>        output LDOS filename (no default)
    -w <name>        input WAVECAR filename (default: "WAVECAR")
    -f <value>       Fermi level value (default: 0)
    -c <comment>     arbitrary text comment (default: none)

If no output filename is given, WAVECAR file basic information is displayed and the program terminates.

Output file format

Header:

Data type	Size	Description
char[500]	500	Text header (tail-padded with spaces)
uint32	4	File format version (= 103)
double[3]	24	Real space basis ai
double[3]	24	Reciprocal space basis bi
uint32	4	Number of spin projection (1 or 2)
uint32	4	Number of k-points (nkpt)
uint32	4	Number of energy bands (nb)
uint32	4	Number of layers (nl)
double	8	Supercell height
double	8	Fermi level (specified by the -f option)
double	8	Minimum value of E(k)
double	8	Maximum value of E(k)

Then nkpt blocks follow:

Data type	Size	Description
double[3]	24	k point
double[nb]	8 * nb	Energies En
double[nb]	8 * nb	Occupations noccn
float[nb * nl]	4 * nb * nl	LDOS ρn(zl)

External dependencies

• Intel MKL or FFTW

License

This code is distributed under GNU General Public License v3.0.