wavecar2unk 0.0.2

converts VASP WAVECAR file into UNK files for wannier90

wavecar2unk

Converts the VASP WAVECAR to UNK files for wannier90. This works for non-collinear WAVECARs, which is needed for spin-orbit coupling in wannier90 >= v2.0.0. However, to use this code, the full k-point grid needs to be contained in the WAVECAR file (i.e., you should run a nscf calculation with ISYM=-1 or already include the tag as recommended in the case of spin-orbit coupling). To use non-collinear calculations with wannier90, you need to enable support for v2 in VASP. The steps are as follows:

1. Install wavecar2unk using pip.
2. Apply the patch mlwf.patch from Chengcheng-Xiao/VASP2WAN90_v2_fix. E.g.,

curl https://raw.githubusercontent.com/Chengcheng-Xiao/VASP2WAN90_v2_fix/master/mlwf.patch | patch -p0

3. Compile VASP with the -DVASP2WANNIER90v2 in CPP_OPTIONS and the path to your compiled wannier90 library libwannier.a. E.g.,

CPP_OPTIONS= -DHOST=\"LinuxIFC\"\
             -DMPI -DMPI_BLOCK=8000 \
             -Duse_collective \
             -DscaLAPACK \
             -DCACHE_SIZE=4000 \
             -Davoidalloc \
             -Duse_bse_te \
             -Dtbdyn \
             -Duse_shmem \
    	     -DVASP2WANNIER90v2

LLIBS      = /home/user/compile/wannier90-2.1/libwannier.a $(SCALAPACK) $(LAPACK) $(BLAS)

4. Use the generated VASP binary to run a SCF calculation.
5. Setup up a calculation for wannier90.
6. Run wavecar2unk in the calculation directory where the wannier90.win and WAVECAR files are.
7. Run VASP with no need for LWRITE_UNK = True in the INCAR or, more usefully, for the case of non-collinear, where LWRITE_UNK = True doesn't work.

Installation

wavecar2unk is implemented in python and can be installed through pip. Dependencies are kept to a minimum and include standard packages, such as click and pymatgen.

With pip

As always with python, it is highly recommended to use a virtual environment. To install wavecar2unk, issue the following command,

$ pip install wavecar2unk

or to install directly from github,

$ pip install git+https://github.com/mturiansky/wavecar2unk

Usage

Usage: wavecar2unk [OPTIONS]

  Converts the VASP WAVECAR to UNK files for wannier90.

  Args:     input_file (Path): path to WAVECAR file (default='./WAVECAR')
  output_directory (Path): directory where UNKs ar ewritten (default = .)
  verbose (bool): verbose output (default = False)

Options:
  -i, --input_file FILE           input wavecar file (default = ./WAVECAR)
  -o, --output-directory DIRECTORY
                                  output directory where UNKs are written
                                  (default = .)

  -v, --verbose BOOLEAN           verbose output (default = False)
  --help                          Show this message and exit.

Contributing

Contributions are welcome and any potential change or improvement should be submitted as a pull request on Github or to pymatgen, directly.