This code repository contains the necessary patch files for the implementation of the source-free constraint on
Our implementation involves the use of parallel three-dimensional Fast Fourier Transforms in order to solve the Poisson equation for the sources in the original
To apply the relevant code patches, simply run the following bash
script in your terminal:
$ ./apply_patch.sh
The installation script will walk you through the relevant installation steps, including:
- The choice of VASP version to which you will be applying the patch. The current implementations include:
- VASP version 6.2.1
- VASP version 5.4.4
- The flavor of patch: "minimal" or "full":
- The minimal patch requires fewer patches to the original source-code, and simply applies the constraint directly, such that if one runs the resulting
vasp_ncl
, the resulting$B_{xc}$ will be free of monopoles ($\nabla \cdot B_{xc} = 0$ ). - The full patch provides the following VASP
INCAR
flags to toggle the source-free constraint, as well as the I/O of various fields relevant to the source-free correction-
LSOURCEFREE
: toggle the$\nabla \cdot B_{xc} = 0$ constraint.LSOURCEFREE=False
will result in the originalvasp_ncl
behavior. -
LVXC
: set toTrue
to write$v_{xc}$ and$B_{xc}$ to theXCPOT
file. -
LSOURCEPOT
: set toTrue
to write$\nabla \phi$ to theSOURCEPOT
file. -
LAXC
: set toTrue
to write$A_{xc}$ to theAXCPOT
file. -
LPMCURRENT
: set toTrue
to write$j_p$ to theJPARAMAG
file. Based on error messages from VASP, the paramagnetic current can only be calculated whenKPAR=1
.
-
In keeping with the conventions of VASP, most of the volumetric data files (XCPOT
, SOURCEPOT
, and AXCPOT
) are written in the format of the noncollinear CHGCAR ( XCPOT
, the first,
A Jupyter notebook has been included, visualization/Bxc_visualize.ipynb
. This minimal notebook provides the user with the means to plot plotly
and pymatgen
, as well as other Python packages.
As an example, below is a visualization of the magnetization (from CHGCAR
), XCPOT
) as streamlines (plotly
's Streamtube
), for the source-free ground-state of Mn3ZnN.
Below is a citation to our manuscript, as a bibTex entry:
@misc{mooreRealisticNoncollinearSourceFree2023,
title = {Realistic non-collinear ground states of solids with source-free exchange correlation functional},
url = {http://arxiv.org/abs/2310.00114},
urldate = {2023-10-03},
publisher = {arXiv},
author = {Moore, Guy C. and Horton, Matthew K. and Kaplan, Aaron D. and Griffin, Sinéad M. and Persson, Kristin A.},
month = sep,
year = {2023},
note = {arXiv:2310.00114 [cond-mat]},
keywords = {Condensed Matter - Materials Science},
}
This repository is licensed under and MIT License shown in LICENSE
.