1. Theory- Si bader analysis of VASP NG(X,Y,Z)F mesh
Electron poor materials research group
Group meeting Dec 2, 2010
Theory- Si bader analysis of VASP NG(X,Y,Z)F mesh
volume of

2. Procedure Static Calculations of the Si FCC structures were computed
Calculations were done on a Gamma 11X11X11 grid
Changed NG(X,Y,Z)F to see different values of mesh
An extra flag was used in the INCAR file: LAECHG = .TRUE.
Turns on All Electron CHGCAR file outputs and outputs 3 files
AECCAR0: core charge density
AECCAR1: atomic AE charge density (overlapping atomic charge density)
AECCAR2: AE charge density
The files AECCAR0 and AECCAR2 are added together for bader analysis per instructions:
chgsum.sh AECCAR0 AECCAR2, chsum is a shellscript
Outputs CHGCAR_sum
Bader analysis is done on the vasp CHGCAR from the static run
bader.x -p atom_index -p bader_index CHGCAR -ref CHGCAR_sum
atom_index: Write the atomic volume index to a charge density file
bader_index: Write the Bader volume index to a charge density file

3. Si - Atom location and charge Bader analysis
ACF.dat for mesh = 500X500X500:
# X Y Z CHARGE MIN DIST ATOMIC VOL
VACUUM CHARGE:
VACUUM VOLUME:
NUMBER OF ELECTRONS:
Bader charge shift =

4. Si - Atom location and charge Bader analysis
ACF.dat for mesh = 50X50X50
# X Y Z CHARGE MIN DIST ATOMIC VOL
VACUUM CHARGE:
VACUUM VOLUME:
NUMBER OF ELECTRONS:
Bader charge shift =

5. Run STATS a= 3.867024Å mesh size Grid Size (a/mesh) Grid Size (mesh/a)
c-times
CT (electrons)
|CT| (electrons) 50
0.37
0.1278 60
0.32 70
0.33
0.0319 80
0.43
0.0484 90
0.47
0.0225
100
0.65
150
1.5
0.0044
200
3.1
0.0184
250
5.95
0.0033
300
9.93
350
16.33
0.0027
400
24.58
0.0089
450
36.85
0.0022
500
101.53

6. Charge Transfer

7. Run Time
black line = exponential curve fit