Dear all,

First, many thanks to the Vasp tools developers in UT, I am a big fan of them, especilly the NEB code. Recently, I am studying the charge transfer in a slab. For Mulliken charge result uing CASTEP, I am quite confused that the sum of the charge on each atom is not equal to the the number of the electrons in the supercell. It might be understandable as it is dificult to define the size of the ion, thus some charge might be missed and some might be counted two times. With VASP+Bader charge, it seems better, and the total Bader charge on the atoms is very close to the number of electrons in the supercell. That's a good start, I think. Then I tried to project the DOS onto the Bader volume. I don't know how the code make it. ( Calculate the radius of the atom from the Bader volume then do the projection? ).

Anyway, I got the PDOS finally. However I found a problem that, for specific energy level, the sum of the number of states of each atoms does not equal to the total DOS on that energy level! I think the total DOS can not be wrong for a converged electronic structure calculation. May be something is not proper during the projection. I want to know if the PDOS of one atom is intergrated, is that equal the Bader charge? Also I got the line 'Volume of typ 1 -13%' printed in the OUTCAR, which suggest a overlap during the projection.

Any suggestion will be appreciated.

Best Wishes

Ross

The INCAR is attached:

Startparameter for this run:

PREC = Accurate medium, high low

ISTART = 0 job : 0-new 1-cont 2-samecut

ICHARG = 2 charge: 1-file 2-atom 10-const

ISPIN = 1 spin polarized calculation?

LNONCOLLINEAR = F non collinear calculations

LSORBIT = F spin-orbit coupling

INIWAV = 1 electr: 0-lowe 1-rand 2-diag

Electronic Relaxation

ENCUT = 525.0 eV

GGA = 91

NELM = 200; NELMIN= 3; NELMDL= -15 # of ELM steps

LMAXMIX =4 to d electron, 6 for f electron, using with PAW

EDIFF = 0.1E-04 stopping-criterion for ELM

LREAL = T real-space projection

IALGO = 48 #all empty bands are treated accurately algorithm

NBANDS = 1000

Ionic relaxation

EDIFFG = -0.05 stopping-criterion for IOM

NSW = 0 number of steps for IOM

IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG

ISIF = 2 stress and relaxation

ISYM = 2 0-nonsym 1-usesym 2-fastsym

POTIM = 0.40 time-step for ionic-motion

#PSTRESS= 0.0 pullay stress

DOS related values:

EMIN = -30.00; EMAX = 10.00 energy-range for DOS

ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus

LORBIT = 11

NEDOS = 1000

ICHAIN = 5

NGX = 12

NGY =18

NGZ = 270

Write flags

LWAVE = F write WAVECAR

LCHARG = F write CHGCAR

## how to analyse the PDOS in Bader volume

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