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VASP2WAN90_v2_fix This project provides a patch for theVASP code, fixing theVASP2WANNIER90v2 interface with additional abilities.

• Calculate non-collinear Wannier functions.
• Support spinor projection method (specify spinor channel, quantization axis).
• New and improved UNK files:
  • Write non-collinear UNK files (UNKxxxxx.NC).
  • Choose the format of theUNK files.
  • Reduce the size of theUNK files.
• Write.spn files.
  • Choose the format of the.spn files
• Control which collinear spin channel to compute.
• Control whether to calculate/write.mmn and.amn files.

For this patch to work, you have torecompile VASP.If you are not familiar with VASP's compilation process, click🔗 HERE.Also, you need a compiledlibwannier.a.If you don't know what it is, check out wannier90's user guide.

To apply the patch, put themlwf.patch file in theroot directory (not undersrc) of your VASP distro and type:

$ patch -p0 < mlwf.patch

Then, compile the code with-DVASP2WANNIER90v2 precompile flag alone with the wannier90 librarylibwannier.a

CPP_OPTIONS+=-DVASP2WANNIER90v2LLIBS+=/path/to/your/wannier90_distro/libwannier.a

TheVASP2WANNIER90 interface is fully incorporated in the VASP package, this means we don't need another executable to run it. The interface is enabled by specific keywords in theINCAR file.

For full documentation, seewiki.

A list of useful keywords:

Citation of the code is not mandatory but would be appreciated. A reference to this website using thisBibTeX entry will suffice.

Issues and pull-requests are welcome, feel free to ask anythingE-mail.