VASP2WAN90_v2_fix This project provides a patch for the VASP code, fixing the VASP2WANNIER90v2 interface with additional abilities.

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 the UNK files.
  • Reduce the size of the UNK 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.

Installation

THIS FIX ONLY WORKS WITH VASP v5.4.4

For this patch to work, you have to recompile VASP.

If you are not familiar with VASP's compilation process, click 🔗 HERE.

Also, you need a compiled libwannier.a. If you don't know what it is, check out wannier90's user guide.

To apply the patch, put the mlwf.patch file in the root directory (not under src) of your VASP distro and type:

$ patch -p0 < mlwf.patch

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

CPP_OPTIONS+=-DVASP2WANNIER90v2
LLIBS+=/path/to/your/wannier90_distro/libwannier.a

Usage

The VASP2WANNIER90 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 the INCAR file.

For full documentation, see wiki.

Keywords

A list of useful keywords:

Tag	meaning	value	default
LWANNIER90	Do we want to use the interface?	TRUE/FALSE	FALSE
W90_SPIN	Which collinear spin channel to compute?	0->all,1->up,2->down	0->all
LCALC_MMN	Do we want calculate mmn matrix?	TRUE/FALSE	TRUE
LCALC_AMN	Do we want calculate amn matrix?	TRUE/FALSE	TRUE
LWRITE_MMN	Do we want to write .mmn file?	TRUE/FALSE	TRUE
LWRITE_AMN	Do we want to write .mmn file?	TRUE/FALSE	TRUE
LWRITE_EIG	Do we want to write .eig file?	TRUE/FALSE	TRUE
LWRITE_UNK	Do we want the UNK files?	TRUE/FALSE	FALSE
LUNK_FMTED	Do we want the UNK files be human-readable?	TRUE/FALSE	FALSE
LREDUCE_UNK	Do we want the UNK files be reduced in size?	TRUE/FALSE	FALSE
LWRITE_SPN	Do we want the .spn files? (Serial only)	TRUE/FALSE	FALSE
LSPN_FMTED	Do we want the .spn files be human-readable?	TRUE/FALSE	FALSE

Contributing

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