Dielectric properties of Si: Difference between revisions

Latest revision as of 13:20, 14 November 2019

Overview > dielectric properties of SiC > dielectric properties of Si > Ionic contributions to the frequency dependent dielectric function of NaCl > List of tutorials

Task

Calculation of the static and frequency dependent dielectric properties of Si. Please have a look at the example on calculation of the static and frequency dependent dielectric properties of SiC first. The same procedures apply to this example.

Input

POSCAR

system Si
5.430
0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5
2
cart
0.00 0.00 0.00
0.25 0.25 0.25

INCAR

INCAR file for the static calculation:

## Static dielectric properties by means of DFPT
#NBANDS = 4
#EDIFF = 1E-6
#LEPSILON = .TRUE.
## try to add this to the DFPT calculation
#LPEAD = .TRUE.
## to get the ionic contributions to the
## static dielectric properties from
## perturbation theory
#IBRION = 8
        
## Static dielectric properties by means of PEAD
#EDIFF = 1E-8      # finite field requires very tight convergence
#LCALCEPS = .TRUE.
#NELM = 100
        
## Leave this in
ISMEAR = 0
SIGMA = 0.01
GGA = PE

INCAR for the frequency dependent calculation:

## Frequency dependent dielectric tensor without
## local field effects
#ALGO = Exact
#NBANDS  = 64
#LOPTICS = .TRUE. ; CSHIFT = 0.1
#NEDOS = 2000
## and you might try with the following
#LPEAD = .TRUE.
    
## Frequency dependent dielectric tensor with and
## without local field effects in RPA and due to
## changes in the DFT xc-potential
## N.B.: beware one first has to have done a
## calculation with LOPTICS = .TRUE. (see above)
#ALGO = CHI ; LSPECTRAL = .FALSE.
#LRPA = .FALSE.
## be sure to take the same number of bands as for
## the LOPTICS = .TRUE. calculation, otherwise the
## WAVEDER file is not read correctly
# NBANDS = 64
    
## Leave this in
ISMEAR = 0
SIGMA = 0.01
GGA = PE

Calculation

Download

Si_dielectric.tgz

Overview > dielectric properties of SiC > dielectric properties of Si > Ionic contributions to the frequency dependent dielectric function of NaCl > List of tutorials

@@ Line 1: / Line 1: @@
-Description: the static and frequency dependent dielectric properties of Si.
+{{Template:optics_dielectric - Tutorial}}
-----
+== Task ==
+Calculation of the static and frequency dependent dielectric properties of Si.
 Please have a look at the example on [[Dielectric_properties_of_SiC|calculation of the static and frequency dependent dielectric properties of SiC]] first.
 The same procedures apply to this example.
-== Used INCAR Tags ==
+== Input ==
-{{TAG|ALGO}}, {{TAG|CSHIFT}}, {{TAG|EDIFF}}, {{TAG|GGA}}, {{TAG|IBRION}}, {{TAG|ISMEAR}}, {{TAG|LCALCEPS}}, {{TAG|LEPSILON}}, {{TAG|LOPTICS}}, {{TAG|LPEAD}}, {{TAG|LRPA}}, {{TAG|NBANDS}}, {{TAG|NEDOS}}, {{TAG|NELM}}, {{TAG|SIGMA}}
+=== {{TAG|POSCAR}} ===
+ system Si
+.430
+.5 0.5 0.0
+.0 0.5 0.5
+.5 0.0 0.5
+ cart
+.00 0.00 0.00
+.25 0.25 0.25
+=== {{TAG|INCAR}} ===
+*{{TAG|INCAR}} file for the static calculation:
+ ## Static dielectric properties by means of DFPT
+ #{{TAGBL|NBANDS}} = 4
+ #{{TAGBL|EDIFF}} = 1E-6
+ #{{TAGBL|LEPSILON}} = .TRUE.
+ ## try to add this to the DFPT calculation
+ #{{TAGBL|LPEAD}} = .TRUE.
+ ## to get the ionic contributions to the
+ ## static dielectric properties from
+ ## perturbation theory
+ #{{TAGBL|IBRION}} = 8
+ ## Static dielectric properties by means of PEAD
+ #{{TAGBL|EDIFF}} = 1E-8      # finite field requires very tight convergence
+ #{{TAGBL|LCALCEPS}} = .TRUE.
+ #{{TAGBL|NELM}} = 100
+ ## Leave this in
+ {{TAGBL|ISMEAR}} = 0
+ {{TAGBL|SIGMA}} = 0.01
+ {{TAGBL|GGA}} = PE
+*{{TAG|INCAR}} for the frequency dependent calculation:
+ ## Frequency dependent dielectric tensor without
+ ## local field effects
+ #{{TAGBL|ALGO}} = Exact
+ #{{TAGBL|NBANDS}}  = 64
+ #{{TAGBL|LOPTICS}} = .TRUE. ; {{TAGBL|CSHIFT}} = 0.1
+ #{{TAGBL|NEDOS}} = 2000
+ ## and you might try with the following
+ #{{TAGBL|LPEAD}} = .TRUE.
+ ## Frequency dependent dielectric tensor with and
+ ## without local field effects in RPA and due to
+ ## changes in the DFT xc-potential
+ ## N.B.: beware one first has to have done a
+ ## calculation with {{TAGBL|LOPTICS}} = .TRUE. (see above)
+ #{{TAGBL|ALGO}} = CHI ; {{TAGBL|LSPECTRAL}} = .FALSE.
+ #{{TAGBL|LRPA}} = .FALSE.
+ ## be sure to take the same number of bands as for
+ ## the {{TAGBL|LOPTICS}} = .TRUE. calculation, otherwise the
+ ## {{TAGBL|WAVEDER}} file is not read correctly
+ # {{TAGBL|NBANDS}} = 64
+ ## Leave this in
+ {{TAGBL|ISMEAR}} = 0
+ {{TAGBL|SIGMA}} = 0.01
+ {{TAGBL|GGA}} = PE
+== Calculation ==
 == Download ==
-[http://www.vasp.at/vasp-workshop/examples/Si_dielectric.tgz Si_dielectric.tgz]
+[[Media:Si_dielectric.tgz| Si_dielectric.tgz]]
-----
-[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]
+{{Template:optics_dielectric}}
 [[Category:Examples]]