This project provides patch files for VASP v6.3.0 that:
- Enabling calculation of the Localized Orbital Locator (LOL)
- Enabling calculation of the Electron Localizability Indicators (ELI) parallel-spin electron pair density (D)
- Fixing a bug in spin polarized electron localization function calculations.
- Updating ELF calculation so that no fictitious high localization will occur in the vacuum region (see Tian Lu and Fei-Wu Chen, Meaning and Functional Form of the Electron Localization Function, Acta Phys. -Chim. Sin. 27 (12), (2011), 2786-2792) (Check the source for details.)
Before getting into things, you might want to check out the following paper:
- To enable LOL, ELI-D and the ELF bug fix all together, put the
VASP6.3_ELI_D.patch
under$VASP_SOURCE
folder and issue the following command:
patch -p0 < VASP6.3_ELI_D.patch
- To fix the ELF bug, put the
VASPv6.3.0_ELF.patch
under$VASP_SOURCE
folder and issue the following command:
patch -p0 < VASP6.3_ELF.patch
- 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.
Setting LELID=.TRUE.
in INCAR
file will enable the calculation of ELID at the end of the single point cycle.
A file named ELIDCAR
is generated after the calculation.
Note: VESTA treates LOLCAR
and ELIDCAR
as charge
density object so the iso-value displayed by it is divided by the volume of the unitcell. You might want to rename them as ELFCAR_LOL
and ELFCAR_ELID
*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!