Metadata-Version: 2.1
Name: wavecar2unk
Version: 0.0.1
Summary: converts VASP WAVECAR file into UNK files for wannier90
Home-page: https://github.com/mturiansky/wavecar2unk
Author: Mark E. Turiansky
Author-email: mturiansky@physics.ucsb.edu
License: UNKNOWN
Description: [![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT)
        
        # 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](#Installation) wavecar2unk using `pip`.
        2. Apply the patch `mlwf.patch` from [Chengcheng-Xiao/VASP2WAN90_v2_fix](https://github.com/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](https://github.com/mturiansky/wavecar2unk/pulls) or to [pymatgen](https://github.com/materialsproject/pymatgen/pulls), directly.
        
Keywords: physics,materials,science,VASP,WAVECAR,wannier90
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Description-Content-Type: text/markdown
