DOS projected onto Bader volumes

[sig]

Hello all,

I have been using VASP for quite some time now but only doing relaxation calculations. However, now I want to do DOS calculations projected onto Bader volume for a H/Pt(110) system and I have tried to follow all the guidelines from your webpage and this forum but I want to make sure I am doing this correctly.

These are the steps I am taking:

1) Use PAW POTCARS and take my relaxed structure and run it one ionic step with strict EDIFF conditions and the regular bader settings. My INCAR file looks like this:

# Regular
 SYSTEM = H on Pt
 ISYM = 0
 NSW = 1
 EDIFF = 0.1E-8
 EDIFFG = -0.01
 ENCUT = 450
 GGA = RP
 LWAVE = .TRUE.
 LCHARG = .TRUE.
 PREC = medium
 ISIF = 0
 #IDIPOL = 3
# ISPIN = 2
 LAECHG = .TRUE.
NGXF = 70
NGYF = 66
NGZF = 160
# Speedup
 NPAR = 2
 NSIM = 4
 IALGO = 48
 LPLANE = .TRUE.
# LREAL = Auto

# Optiizers
 IBRION = 3
 POTIM = 0.0
 IOPT = 2
 MAXMOVE = 0.15
FDSTEP = 5E-3

2)Do chgsum.pl AECCAR0 AECCAR2 to get CHGCAR_sum

3) Do bader -p atom_index -ref CHGCAR_sum -vac auto CHGCAR
But I am wondering if the order matters, i.e. CHGCAR_sum or CHGCAR are put first ?

4)Then take the AtIndex.dat and copy as BDRCAR to do DOS calculations with the following INCAR file:

# Regular
 SYSTEM = Bulk Nb
 ISYM = 0
 NSW = 0
 EDIFF = 0.1E-6
 EDIFFG = -0.001
 ENCUT = 450
 GGA = RP
 LWAVE = .FALSE.
 LCHARG = .FALSE.
 PREC = medium
 ISIF = 0
 #IDIPOL = 3
 ISPIN = 2
LORBIT = 10
ICHAIN = 5

NGX =
NGY =
NGZ =

# Speedup
 NPAR = 1
# NSIM = 4
# IALGO = 48
# LPLANE = .TRUE.
 ALGO = Fast
 LREAL = Auto

# Optiizers
 IBRION = -1
 POTIM = 0.01

where NG(X,Y,Z) are put as half of the NG(X,Y,Z)F from the calculations in step 1)

Is this the way to do this?

Thanks,
Sigga

[Wenjie]

Hi Sigga,

You are correct. It is the way to do the DOS projection in Bader volumes. In the step(1), I recommend to use PREC = normal or even high precision, because this can generate more accurate result.
Also, for your question in step(3), the order doesn't matters. You can type: "bader -p atom_index -ref CHGCAR_sum -vac auto CHGCAR" or "bader CHGCAR -p atom_index -ref CHGCAR_sum -vac auto". They both work the same way, but do make sure that "-ref" is followed by CHGCAR_sum.

Wenjie

[sig]

Hi Wenjie,

Thank you very much for this help.

Sigga

[paapu]

Hei,

Is it so that in step 4) INCAR for bader-dos-analysis
LAECHG = .TRUE.
is not needed?

Is it all electron density or the valence density one is analyzing in 'DOS projected onto Bader volumes' ?

Terveisin, Markus