Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code. VASPBERRY is written for the post-processing purpose of the VASP outputs, i.e., WAVECAR the Bloch wavefunction information. VASPBERRY can compute Berry curvature and Chern number via Fukui's method [See J. Phys. Soc. Jap. 74, 1674 (2005)]. In addition Circular dichroism also can be evaluated. Since it directly reads the wavefunction coefficients, one can also obtain real space wavefunction character psi_nk(r) by simple command.
-
Serial version :
ifort -fpp -assume byterecl -mkl -o vaspberry vaspberry.f
-
Multicore version :
mpif90 -DMPI_USE -mkl -fpp -assume byterecl -o vaspberry vaspberry.f
-
Note for gfortran: For gfortran, please use vaspberry_gfortran_serial.f for the compilation. This only support non-parallel calculations. For the compilation, for example
gfortran -L/usr/local/lib/lapack/ -l lapack -o vaspberry vaspberry_gfortran_serial.f
- Berry curvature calculation
- Compute Chern number for certain band(s)
- Circular dichroism (optical selectivity response to the circulary polarized light)
- Wavefunction plot (Gamma point only in the current version)
- Instruction and possible options
./vaspberry -h
- Berry curvature calculation and Chern number (ex, k-grid: 12x12, multiband berry curvature from 1-th to 18-th band)
./vaspberry -kx 12 -ky 12 -ii 1 -if 18
- Circular dichroism [ex, transition rate from 11-th to 12-th state by right(+) polarized light]
./vaspberry -kx 12 -ky 12 -cd -ii 11 -if 12
- Real space wavefunction plot [ex, to plot 18-th state with 1-st k-point (if it is gamma point), with 40x40x40 grid for density file]
./vaspberry -wf 18 -k 1 -ng 40,40,40
- 1H-MoS2 : Berry curvature and Chern number
- Quantum Anomalous Hall effect (Trypheny-lead lattice) : See H.-J. Kim, C. Li, J. Feng, J.-H. Cho, and Z. Zhang, PRB 93, 041404(R) (2016) (the example files will be provided upon request)