VASP - how does the projected DOS in the DOSCAR and the total charge in OUTCAR work?

21 October 2019 4 7K Report

I am attempting to understand the state-projected DOS written to the DOSCAR (e.g., when using LORBIT=11) and the total charge from the OUTCAR.

I am looking at Ru (hcp structure, 2 atoms in unit cell) with three different PBE-pseudopotentials: Ru, Ru_pv, Ru_sv

Here is my INCAR:

ENCUT=520

PREC=Accurate

EDIFF=1.e-7

EDIFFG=1.e-5

LREAL=Auto

ROPT=1.e-4

ISMEAR=-5

ISPIN=2

LORBIT=11

MAGMOM= 2*1.

KSPACING=0.1

KGAMMA=.TRUE.

NEDOS=9999

When I look at the total charge in the OUTCAR, I get

Ru:

# of ion s p d tot

------------------------------------------

1 0.618 0.775 6.546 7.939

2 0.618 0.775 6.546 7.939

--------------------------------------------------

tot 1.236 1.550 13.091 15.877

Ru_pv

# of ion s p d tot

------------------------------------------

1 0.394 6.295 5.919 12.608

2 0.394 6.295 5.919 12.608

--------------------------------------------------

tot 0.788 12.590 11.838 25.216

Ru_sv

# of ion s p d tot

------------------------------------------

1 2.216 6.097 5.276 13.589

2 2.216 6.097 5.276 13.589

--------------------------------------------------

tot 4.433 12.193 10.552 27.178

I do understand the case of Ru. However, I do not understand why adding the 3p-states reduces the occupation of s- and d-states, and why for Ru_sv the d-state occupation reduces further. In addition, the total charge agrees with the total number of electrons for Ru, but why does it not when I add the low-lying s- and p-states?

Also, the total DOS-plot near the Fermi energy agrees almost perfectly for these three potentials. However, when I plot the partial DOS from the DOSCAR, I get the attached plot for the s-states. The three curves agree very well in shape, but the area becomes smaller for Ru_pv and even smaller for Ru_sv.

I do understand that projected states need not add up to the number of electrons in general (because electrons in the conduction band may not overlap well with atomic states), but I do not understand why the addition of low-lying states causes this change in the charges and the DOS level, although the shape of the DOS remains almost unchanged. (As does the total DOS which looks almost exactly the same for the three potentials.) Any help would be appreciated.

Martin Baeker

Alrik Stegmaier

Thanks a lot, yes, that helps.

Mohamed Ali Lahmer

Dear Mrtin

i think that you should consider the nature and the quality of the used pseudoptentials. which states are included in this PP during the generations step?

which states are valence states? semicore states are included in the PP or not?

the PP is scalar relativistic or not? all these parameters can affect the DOS curves and the partial charges?

best regards

Rasoul Khaledialidusti

Hi,

Step by step process of accurate (both total and projected) DOS and band structure calculations using VASP and some ways of plotting the band structure and DOS of our system is explained in a Youtube video.

The link is:

https://www.youtube.com/watch?v=RYziHtNFaPs

Thanks, very nice video.

In an eye with Tyndall, does each dot correspond to an individual cell?

What is the exact mechanism of the antimicrobial effect of local anesthetics?

How to interpret this FTIR spectrum of pyrolyzed hydrochar?

Which statistical test is best to seperate out treatment effects meta-analysis?

Sample preparation for ceramics i.e. iron silicate (fayalite), iron oxides, alumina, spinel mineral (hercynite)?

How do I calculate a trend with 3 time points and 3 different groups with a small sample size in a longitudinal study?

Best method of removing au/pd coating from a mounted sample without removing the analysed material?

PEI DNA in-vivo transfection concentration?

Can XRD analyse a sample prepared for TEM?

Stochastic optimization software?

Could you recommend any books about Number Theory?

How to analyze a particular region of my simulation box in GROMACS?

Does any one know how i can prepare liver tissue with transmission electron microscope with good fixation?

I need to image mesoporous silica nanoparticles that are in ~100 nm size and do high resolution TEM to look at mesopores. what grids should I use?

Arena simulation - how do i model the following model in ARENA (see description) (new to ARENA)?

Why almost every element would be metallized in sufficiently high pressure and low temperature?

Is there a powerful system for the security of the systems distributed on IoT systems?

How Relativistic effects is one reason for lanthanide contraction?

Shall I skip the measurement model in SmartPLS?

Does any one can help me choose a reasonable basis set for intermediate metal ions interactions with guanine (i.e Fe2+, Mn2+, Cu2+ and exc.)?