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I am attempting to determine the d-band center of a 4-layer 2by2 Pt slab exposed to vacuum using a MP 3x3x1 KPOINT file. Unfortunately, the DOS from my calculations are very coarse and noisy. There are also a number spikes above the fermi level which appear to be artifacts as well. I have attempted to systematically change ISMEAR, SIGMA, NEDOS, NBANDS, PREC, and other parameters to smooth the DOS. I have also tried to increase the number of k-points. With all of the parameters, I have only been able to increase the density of the spikes present. Below is my INCAR file. Also, I have pasted two columns of data after the INCAR which is the energy of the states (E-Ef) and the d orbial states for one of the surface Pt atoms. Besides warnings about wrap around errors, I cannot find any errors in the OUTCAR file. Any suggestions??? Thank you very much in advance!


INCAR File:

Electronic minimization
PREC = NORMAL
GGA = 91
VOSKOWN = 1
LREAL = .TRUE.
IALGO = 48
EDIFF = 1e-4
ISYM = 0
ISPIN = 1
NELM = 400
ENCUT = 396
ICHARG = 11
## LVTOT = .TRUE.
Ionic relaxation
EDIFFG = 1e-3
NSW = 0
IBRION = -1
POTIM = 0.4
DOS related values
LORBIT = 2
RWIGS = 1.455
ISMEAR = -5
SIGMA = 0.2
Parallelization
NSIM = 2
NPAR = 1
LPLANE = .TRUE.
LSCALU = .FALSE.



DOS data:


E (E-Ef) d DOS
-10.88 0.00
-10.82 0.00
-10.76 0.00
-10.70 0.00
-10.63 0.00
-10.57 0.00
-10.51 0.00
-10.45 0.00
-10.39 0.00
-10.32 0.00
-10.26 0.00
-10.20 0.00
-10.14 0.00
-10.08 0.00
-10.02 0.00
-9.95 0.00
-9.89 0.00
-9.83 0.00
-9.77 0.00
-9.71 0.00
-9.64 0.00
-9.58 0.00
-9.52 0.00
-9.46 0.00
-9.40 0.00
-9.34 0.00
-9.27 0.00
-9.21 0.00
-9.15 0.00
-9.09 0.00
-9.03 0.00
-8.96 0.00
-8.90 0.00
-8.84 0.00
-8.78 0.00
-8.72 0.00
-8.66 0.00
-8.59 0.00
-8.53 0.00
-8.47 0.00
-8.41 0.00
-8.35 0.00
-8.28 0.00
-8.22 0.00
-8.16 0.00
-8.10 0.00
-8.04 0.00
-7.98 0.01
-7.91 0.01
-7.85 0.01
-7.79 0.01
-7.73 0.01
-7.67 0.00
-7.60 0.00
-7.54 0.00
-7.48 0.00
-7.42 0.00
-7.36 0.00
-7.30 0.00
-7.23 0.00
-7.17 0.00
-7.11 0.00
-7.05 0.00
-6.99 0.00
-6.92 0.00
-6.86 0.00
-6.80 0.00
-6.74 0.00
-6.68 0.05
-6.62 0.01
-6.55 0.05
-6.49 0.11
-6.43 0.00
-6.37 0.00
-6.31 0.00
-6.25 0.01
-6.18 0.02
-6.12 0.04
-6.06 0.06
-6.00 0.09
-5.94 0.12
-5.87 0.23
-5.81 0.22
-5.75 0.22
-5.69 1.00
-5.63 0.22
-5.57 0.28
-5.50 0.33
-5.44 0.33
-5.38 0.32
-5.32 0.29
-5.26 0.56
-5.19 1.00
-5.13 0.58
-5.07 0.58
-5.01 0.58
-4.95 0.59
-4.89 0.61
-4.82 0.77
-4.76 0.61
-4.70 0.51
-4.64 0.41
-4.58 0.32
-4.51 0.24
-4.45 1.04
-4.39 0.75
-4.33 0.60
-4.27 2.00
-4.21 2.63
-4.14 0.30
-4.08 0.24
-4.02 0.49
-3.96 1.12
-3.90 0.84
-3.83 0.64
-3.77 0.69
-3.71 0.45
-3.65 0.38
-3.59 0.31
-3.53 0.88
-3.46 1.68
-3.40 1.08
-3.34 0.38
-3.28 1.12
-3.22 1.97
-3.15 3.72
-3.09 3.54
-3.03 1.92
-2.97 1.30
-2.91 1.93
-2.85 1.62
-2.78 1.07
-2.72 0.39
-2.66 0.21
-2.60 5.58
-2.54 1.65
-2.47 1.01
-2.41 1.57
-2.35 1.02
-2.29 1.46
-2.23 1.31
-2.17 1.48
-2.10 1.65
-2.04 1.82
-1.98 1.21
-1.92 2.27
-1.86 3.07
-1.80 0.61
-1.73 1.47
-1.67 2.97
-1.61 1.77
-1.55 1.48
-1.49 1.31
-1.42 0.64
-1.36 0.86
-1.30 1.38
-1.24 1.91
-1.18 1.70
-1.12 0.67
-1.05 1.75
-0.99 1.23
-0.93 0.70
-0.87 1.30
-0.81 0.98
-0.74 3.80
-0.68 1.05
-0.62 1.79
-0.56 0.79
-0.50 2.94
-0.44 1.67
-0.37 0.69
-0.31 2.08
-0.25 3.82
-0.19 1.75
-0.13 1.45
-0.06 1.64
0.00 1.88
0.06 2.18
0.12 1.53
0.18 1.13
0.24 1.09
0.31 1.08
0.37 0.59
0.43 0.48
0.49 0.36
0.55 0.24
0.62 0.12
0.68 0.08
0.74 0.08
0.80 0.08
0.86 0.08
0.92 0.08
0.99 0.09
1.05 0.11
1.11 0.19
1.17 0.15
1.23 0.11
1.30 0.15
1.36 0.20
1.42 0.25
1.48 0.29
1.54 0.34
1.60 0.39
1.67 0.16
1.73 0.18
1.79 0.19
1.85 0.21
1.91 0.05
1.98 0.05
2.04 0.04
2.10 0.03
2.16 0.03
2.22 0.02
2.28 0.02
2.35 0.02
2.41 0.01
2.47 0.01
2.53 0.87
2.59 0.39
2.65 0.28
2.72 0.23
2.78 0.19
2.84 0.14
2.90 0.11
2.96 0.09
3.03 0.06
3.09 0.08
3.15 0.12
3.21 0.16
3.27 0.21
3.33 0.25
3.40 0.10
3.46 0.09
3.52 0.10
3.58 0.10
3.64 0.12
3.71 0.12
3.77 0.11
3.83 0.10
3.89 0.10
3.95 0.09
4.01 0.08
4.08 0.08
4.14 0.07
4.20 0.07
4.26 0.06
4.32 0.05
4.39 0.05
4.45 0.04
4.51 0.04
4.57 0.03
4.63 0.02
4.69 0.02
4.76 0.01
4.82 0.01
4.88 0.00
4.94 0.00
5.00 0.00
5.07 0.00
5.13 0.00
5.19 0.00
5.25 0.00
5.31 0.00
5.37 0.00
5.44 0.00
5.50 0.00
5.56 0.17
5.62 0.06
5.68 0.00
5.75 0.00
5.81 0.00
5.87 0.00
5.93 0.00
5.99 0.00
6.05 0.00
6.12 0.00
6.18 0.00
6.24 0.00
6.30 0.00
6.36 0.00
6.43 0.00
6.49 0.00
6.55 0.00
6.61 0.00
6.67 0.00
6.73 0.00
6.80 0.00
6.86 0.00
6.92 0.00
6.98 0.00
7.04 0.00
7.10 0.00
7.17 0.00
7.23 0.00
7.29 0.00
7.35 0.00
7.41 0.00
7.48 0.00
7.54 0.00
7.60 0.00
7.66 0.00

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