How do I calculate accurate DOS?
Posted: Fri Feb 12, 2010 6:39 am
I want to calculate DOS of Pd(111) system.
At first I optimized 3layer 3x3 Pd system.
With optimized system, I tried to do DOS calculation.
This is my INCAR file.
NWRITE = 2; LPETIM=F
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
INIWAV = 1 electr: 0-lowe 1-rand
NGX = 46 ; NGY = 46 ; NGZ = 94
Electrronic Relaxation 1
NELM = 100; NELMIN = 4
PREC = Normal
EDIFF = 1E-05 stopping criterion for ELM
ENCUT = 270
Ionic Relaxation
LCORR = T Harris-correction to forces
LORBIT = 10
GGA = 91
DOS related values
ISMEAR = -5; SIGMA = 0.2
LWAVE = .FALSE.
Kpoint is
K-Points
0
Gamma
9 9 1
0 0 0
But the result was different from reference.
In my calculation the result was not a smooth curve.
But there are many sharp peaks.
What is the problem?
At first I optimized 3layer 3x3 Pd system.
With optimized system, I tried to do DOS calculation.
This is my INCAR file.
NWRITE = 2; LPETIM=F
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
INIWAV = 1 electr: 0-lowe 1-rand
NGX = 46 ; NGY = 46 ; NGZ = 94
Electrronic Relaxation 1
NELM = 100; NELMIN = 4
PREC = Normal
EDIFF = 1E-05 stopping criterion for ELM
ENCUT = 270
Ionic Relaxation
LCORR = T Harris-correction to forces
LORBIT = 10
GGA = 91
DOS related values
ISMEAR = -5; SIGMA = 0.2
LWAVE = .FALSE.
Kpoint is
K-Points
0
Gamma
9 9 1
0 0 0
But the result was different from reference.
In my calculation the result was not a smooth curve.
But there are many sharp peaks.
What is the problem?