Problem in understanding DOS [Patial DOS case]

[Khaqan Shati]

I am trying to calculate DOS for Bi2Te3 along with Gold Adatom.
The DOS output [Partial DOS part] is coming out as under :
10.21881181 -12.53305426 301 1.58833595 1.00000000
-12.533 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00

0.000 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00

-12.457 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00

0.000 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00

-12.381 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00

0.000 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00

-12.306 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00

0.000 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00

-12.230 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00

After every line with real energy value, the next line comes with energy value 0.000 and it goes down (repeats alternatively) all the way in the file.

so do I have made a mistake in setting the inputs or there is some other problem. I have used a script to generate INCAR for SCF and non-SCF run. given below.

# 1st run -- start icharg 2, ispin 1

cat > INCAR <<!
SYSTEM = BT-4ql-Au

NWRITE = 2 write-flag
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const

PREC = High
LREAL = Auto real-space projection (.FALSE., .TRUE., On, Auto)
EDIFF = 1E-06 energy stopping-criterion for ELM
ISPIN = 1
ENCUT = 340 eV
POTIM = 0.3

ALGO = Fast algorithm (8=CG for small, 48=RMM for big systems)

DOS related values:
ISMEAR = 0 (-1-Fermi, 1-Methfessel/Paxton)
SIGMA = 0.05 broadening in eV
MAGMOM = 24*0 36*0 6*0
LSORBIT = .TRUE.
LORBIT = 11
#GGA_COMPAT= .FALSE.
SAXIS = 0 0 1
AMIN = 0.01
NBANDS = 200


Ionic Relaxation
#EDIFFG = -0.01
#IBRION = -1
#NSW = 0
#ISIF =3
ISYM = 0

Write flags
# LWAVE = F write WAVECAR

Parallelization and R-Wigs flags:
NPAR = 32
!

rm -fr CHG IBZKPT EIGENVAL PCDAT vasprun.xml XDATCAR
#vd
mv INCAR INCAR-1
mv OSZICAR OSZICAR-1
mv OUTCAR OUTCAR-1
mv KPOINTS KPOINTS-o
mv KPOINTS-b KPOINTS
cp dos.err dos-1.err
cp dos.out dos-1.out

# 2nd run -- icharg 11, ispin 1

cat > INCAR <<!
SYSTEM = BT 4ql-Au

NWRITE = 2 write-flag
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 11 charge: 1-file 2-atom 10-const

PREC = High
LREAL = Auto real-space projection (.FALSE., .TRUE., On, Auto)
EDIFF = 1E-06 energy stopping-criterion for ELM
ISPIN = 1
ENCUT = 340 eV
POTIM = 0.3

ALGO = Fast algorithm (8=CG for small, 48=RMM for big systems)

DOS related values:
ISMEAR = 0 (-1-Fermi, 1-Methfessel/Paxton)
SIGMA = 0.05 broadening in eV
MAGMOM = 24*0 36*0 6*0
LSORBIT = .TRUE.
LORBIT = 11
#GGA_COMPAT= .FALSE.
SAXIS = 0 0 1
AMIN = 0.01
NBANDS = 200

Ionic Relaxation
#EDIFFG = -0.001
#IBRION = 2
#NSW = 80
#ISIF =3
ISYM = 0

Parallelization and R-Wigs flags:
NPAR = 32
!

I will be really grateful. If anyone can help me with that.

[admin]

Please check if the POTCAR you use includes projectors to f-states. If it does, this behaviour is caused by the WRITE statement of the local partial DOS (as you set LSORBIT = .True.), which does not allow for a sufficient number of data to write in one line.
please change
WRITE(16,'(3X,F8.3,36E12.4)') & ...
to
WRITE(16,'(3X,F8.3,64E12.4)') &
and re-compile vasp. it will be fixed in the upcoming release of vasp.