This code projects the VASP Kohn-Sham wave fuctions onto atomic Bader volumes and calculates the corresponding density of states (DOS) within these volumes. This code is only tested on VASP 4.6.34, 4.6.36 and 5.2.2, so there might be problems when working with other versions of VASP

Installation

1. Download the mkbdrpro.pl and bdr_changes files, as found in the vtstcode download. Put them into your VASP source code folder.

2. Run "mkbdrpro.pl bdr_changes". This script will read in the sphpro.F file and modify it for projections in Bader volumes. The output file from this script is the bdrpro.F file.

3. Edit your main.F file. Please see instructions with VASP 4.6 and VASP 5.2/5.3.

4. Edit your VASP Makefile. Find the line with "sphpro.o":

       steep.o    chain.o    dyna.o     sphpro.o   us.o  core_rel.o \
   

   and add "bdrpro.o" after "sphpro.o":

       steep.o    chain.o    dyna.o     sphpro.o   bdrpro.o   us.o  core_rel.o \
   

5. Re-compile VASP.

Calculation setup

The setup for this calculation is very similar to a regular VASP built-in DOS calculation. The following input files are needed:

1. The POTCAR, KPOINTS and POSCAR are as normal.

2. The INCAR has all the usual variables for a DOS calculation, but it must also containthe variables ICHAIN=5, which tells the code to do projections in Bader volumes. Please read the VASP manual to make sure the site-projected DOS is calculated. To do this, you can set LORBIT appropriately or set some RWIGS values (the value of the RWIGS doesn't matter. It just tell the code that the site-projected DOS needs to be calculated.)

3. NPAR=1 should be always set in INCAR.

4. NGX(Y,Z) in the INCAR file should be set to half of the grid size of your BDRCAR. That means if your charge calculation use a 20x30x40 grid density, your DOS calculation should set NGX=10, NGY=15, and NGZ=20. To keep the accuracy of the DOS calculation, it is recommended that the FFT grid size at each dimension is 0.1~0.2 Angstrom.

5. The BDRCAR is the AtIndex.dat file from a Bader analysis. It is can be obtained by using "-p atom_index" flag when doing Bader analysis. For doing DOS projection into Bader volume, it is recommanded that the "-vac" flag is used in the Bader analysis, which avoids assigning the onoccupied states in the vacuum to atoms. More details about the Bader analysis can be found here.

Example

• Input files for Cu_3Pt bulk: dosrun.tar.gz.
• Completed calculation: dosrun_complete.tar.gz.

Calculation output

The DOSCAR contains the site-projected DOS for each ion. To analyze the DOSCAR result, you can use general commands, such as "split_dos" or commands on this page.

This program was written by Wenjie Tang and Graeme Henkelman.

The code is under development, so please send us any comments or suggestions.