Zero Field Splitting Code

Description

This code calculates the ZFS parameter as in the article:

M. J. Rayson and P. R. Briddon, Physical Review B 77, 035119 (2008).

For citation of this code, please cite this paper:

Tyler J. Smart, Kejun Li, Junqing Xu & Yuan Ping, npj Computational Materials 7, 59 (2021).

Prerequisites:

• MPI Library (e.g. Intel MPI, Open MPI)
• FFTW3

Quick Installation:

./configure [options]
make

(make will compile all code and link executables in ./bin/)

After Installation:

Try out the example calculations under the directory ./Examples/

• Sine-Wave
• NV-Diamond

Help:

More installation options

Specify mpi path of `~/.openmpi` and fftw path of `~/.fft-3.3.8`

./configure -m ~/.openmpi -f ~/.fft-3.3.8

Help installing fftw

Automatic installation:

./scripts/FFTW_install.sh

For local installation:

./scripts/FFTW_install.sh -l

Or manual installation:

wget http://www.fftw.org/fftw-3.3.8.tar.gz
tar -xzvf fftw-3.3.8.tar.gz
cd fftw-3.3.8
configure [options]
make
make install

Flow of the ZFS Code:

1. input file specifies bands to compute and location of grid and wfc files
2. read npw, grid, and wfc
3. calculate f1(G), f2(-G), f3(G) [fft or convolution]
4. calculate ρ(G-G')
5. calculate D_(ab); including ZFS parameter

Author(s)

Tyler J. Smart (tjsmart)