This project provides patch files for VASP v6.3.0 that:

1. Enabling calculation of the Localized Orbital Locator (LOL)
2. Fixing a bug in spin polarized electron localization function calculations.

Before getting into things, you might want to check out the following paper:

1. H.L Schmider and A.D Becke, Chemical content of the kinetic energy density, J. Mol. Struct.: THEOCHEM 527 (2000) 51.

2. A. Savin, The electron localization function (ELF) and its relatives: interpretations and difficulties, J. Mol. Struct.: THEOCHEM 727 (2005) 127–13.

1. To fix the ELF bug, put the VASPv6.3.0_ELF.patch under $VASP_SOURCE folder and issue the following command:

patch -p0 < VASP6.3_ELF.patch

2. To enable LOL calculation, put VASPv6.3.0_LOL.patch under $VASP_SOURCE and issue the following command:

patch -p0 < VASP6.3_LOL.patch

Setting LLOL=.TRUE. in INCAR file will enable the calculation of LOL at the end of the single point cycle.

A file named LOLCAR is generated after the calculation.

Note: VESTA treates LOLCAR as charge density object so the iso-value displayed by it is divided by the volume of the unitcell.

*1. VASP is a commercial package, be sure you have a proper license to use it.

*2. VASPv6.3.0_ELF.patch is forked directly from VASP forum.

*3. The correctness of this patch has been checked with few simple cases. However, this is not guaranteed to work for your specific system. Make sure you KNOW WHAT YOU ARE DOING!