please help me solve coarse,noisy DOS for Pt slab

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q365
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please help me solve coarse,noisy DOS for Pt slab

#1 Post by q365 » Tue Jul 10, 2007 2:11 am

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
Last edited by q365 on Tue Jul 10, 2007 2:11 am, edited 1 time in total.

support_vasp
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Joined: Mon Nov 18, 2019 11:00 am

Re: please help me solve coarse,noisy DOS for Pt slab

#2 Post by support_vasp » Wed Sep 04, 2024 2:00 pm

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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