Chengcheng-Xiao/VASP2WAN90_v2_fix - Githubissues

Chengcheng-Xiao / VASP2WAN90_v2_fix

An updated version of the VASP2WANNIER90v2 interface

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dft patch spinor vasp wannier90

readme

# VASP2WAN90_v2_fix

This project provides a patch for the [VASP](https://www.vasp.at/) 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

[!IMPORTANT] THIS FIX ONLY WORKS WITH VASP v5.4.4.pl2

For this patch to work, you have to recompile VASP. If you are not familiar with VASP's compilation process, click :link: 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

How to cite

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

Contributing

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