UT theoretical chemistry code forum

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

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

Hi Wenjie,

Thank you very much for this help.

Sigga

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