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MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT)\n\n# wavecar2unk\n\nConverts the VASP WAVECAR to UNK files for wannier90.\nThis works for non-collinear WAVECARs, which is needed for spin-orbit coupling in wannier90 \u003e= v2.0.0.\nHowever, 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).\nTo use non-collinear calculations with wannier90, you need to enable support for v2 in VASP.\nThe steps are as follows:\n1. [Install](#Installation) wavecar2unk using `pip`.\n2. Apply the patch `mlwf.patch` from [Chengcheng-Xiao/VASP2WAN90_v2_fix](https://github.com/Chengcheng-Xiao/VASP2WAN90_v2_fix). E.g.,\n```\ncurl https://raw.githubusercontent.com/Chengcheng-Xiao/VASP2WAN90_v2_fix/master/mlwf.patch | patch -p0\n```\n3. Compile VASP with the `-DVASP2WANNIER90v2` in `CPP_OPTIONS` and the path to your compiled wannier90 library `libwannier.a`. E.g.,\n```\nCPP_OPTIONS= -DHOST=\\\"LinuxIFC\\\"\\\n             -DMPI -DMPI_BLOCK=8000 \\\n             -Duse_collective \\\n             -DscaLAPACK \\\n             -DCACHE_SIZE=4000 \\\n             -Davoidalloc \\\n             -Duse_bse_te \\\n             -Dtbdyn \\\n             -Duse_shmem \\\n    \t     -DVASP2WANNIER90v2\n\nLLIBS      = /home/user/compile/wannier90-2.1/libwannier.a $(SCALAPACK) $(LAPACK) $(BLAS)\n```\n4. Use the generated VASP binary to run a SCF calculation.\n5. Setup up a calculation for wannier90.\n6. Run `wavecar2unk` in the calculation directory where the `wannier90.win` and `WAVECAR` files are.\n7. Run VASP with no need for `LWRITE_UNK = True` in the `INCAR` or, more usefully, for the case of non-collinear, where `LWRITE_UNK = True` doesn't work.\n\n## Installation\nwavecar2unk is implemented in python and can be installed through `pip`.\nDependencies are kept to a minimum and include standard packages, such as `click` and `pymatgen`.\n\n#### With pip\nAs always with python, it is highly recommended to use a virtual environment.\nTo install wavecar2unk, issue the following command,\n```\n$ pip install wavecar2unk\n```\nor to install directly from github,\n```\n$ pip install git+https://github.com/mturiansky/wavecar2unk\n```\n\n## Usage\n```\nUsage: wavecar2unk [OPTIONS]\n\n  Converts the VASP WAVECAR to UNK files for wannier90.\n\n  Args:     input_file (Path): path to WAVECAR file (default='./WAVECAR')\n  output_directory (Path): directory where UNKs ar ewritten (default = .)\n  verbose (bool): verbose output (default = False)\n\nOptions:\n  -i, --input_file FILE           input wavecar file (default = ./WAVECAR)\n  -o, --output-directory DIRECTORY\n                                  output directory where UNKs are written\n                                  (default = .)\n\n  -v, --verbose BOOLEAN           verbose output (default = False)\n  --help                          Show this message and exit.\n```\n\n## Contributing\nContributions 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.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmturiansky%2Fwavecar2unk","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fmturiansky%2Fwavecar2unk","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmturiansky%2Fwavecar2unk/lists"}