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).
./configure [options]
make
(make
will compile all code and link executables in ./bin/
)
Try out the example calculations under the directory ./Examples/
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
- input file specifies bands to compute and location of grid and wfc files
- read npw, grid, and wfc
- calculate f1(G), f2(-G), f3(G) [fft or convolution]
- calculate ρ(G-G')
- calculate D_(ab); including ZFS parameter
Tyler J. Smart (tjsmart)