Ionic contributions to the frequency dependent dielectric function of NaCl: Difference between revisions

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Download all necessary files and run doall.sh. An Awk script ("extract_diel_vasprun") is used to extract the dielectric function from the vasprun.xml file and write it into a easy to plot two-column format. If everything goes well you will obtain two files ("diel.electron.dat" and "diel.ion.dat"). The two dielectric functions have been plotted in the following figure.
Download all necessary files and run doall.sh. An Awk script ("extract_diel_vasprun") is used to extract the dielectric function from the vasprun.xml file and write it into a easy to plot two-column format. If everything goes well you will obtain two files ("diel.electron.dat" and "diel.ion.dat"). The two dielectric functions have been plotted in the following figure.


[[File:NaCl-diel-ion.png|500px|dsdsdsdsd]]
[[File:NaCl-diel-ion.png|500px| | |test]]


== Download ==
== Download ==

Revision as of 11:23, 17 July 2019

Task

Calculation of the ionic contruibutions to the frequency dependent dielectric function of NaCl. Please have a look at the example on calculation of the static and frequency dependent dielectric properties of SiC first. The same procedures dor the electronic contributions apply to this example.

Input

POSCAR

NaCl FCC                               
  5.55596202    
    0.5000000000000000    0.5000000000000000    0.0000000000000000
    0.0000000000000000    0.5000000000000000    0.5000000000000000
    0.5000000000000000    0.0000000000000000    0.5000000000000000
  Na   Cl
    1     1
Direct
 0.0000000000000000  0.0000000000000000  0.0000000000000000
 0.5000000000000000  0.5000000000000000  0.5000000000000000

KPOINTS

Gamma-centred 11x11x11 Monkhorst-Pack grid
 0 
G
11 11 11
0 0 0

INCAR

  • INCAR file for the static calculation:
PREC = High
ISMEAR = 0 ; ISIGMA = 0.01
EDIFF = 1.E-8
GGA = PS
  • INCAR electronic contributions to the frequency dependent dielectric function[1](see other tutorials for more advanced options):
PREC = High
ISMEAR = 0 ; ISIGMA = 0.01
EDIFF = 1.E-8
GGA = PS
ALGO = Exact
LOPTICS = .TRUE.
  • INCAR ionic contributions to the frequency dependent dielectric function [2]:
PREC = High
ISMEAR = 0 ; ISIGMA = 0.01
EDIFF = 1.E-8
GGA = PS
EDIFF = 1.E-8
#The ionic dielectric function can be calculated in two ways:################
#1# DFPT (faster), but does not allow for METAGGA use. ######################
IBRION = 8; LEPSILON=.TRUE.
#2# Finite differences (slower). ############################################
#IBRION = 6; LPEAD=.TRUE; LCALCEPS=.TRUE.
#NFREE = 2 ; POTIM = 0.015
#In both 1 and 2 the calculated dielectric function is in vasprun.xml #######


Calculation

Download all necessary files and run doall.sh. An Awk script ("extract_diel_vasprun") is used to extract the dielectric function from the vasprun.xml file and write it into a easy to plot two-column format. If everything goes well you will obtain two files ("diel.electron.dat" and "diel.ion.dat"). The two dielectric functions have been plotted in the following figure.

test

Download

NaCl_dielectric.tgz NaCl_dielectric.tgz

References

  1. ↑ M. Gajdoš, K. Hummer, G. Kresse, J. Furthmüller, and F. Bechstedt, Phys. Rev. B 73, 045112 (2006).
  2. ↑ M.Bokdam et al., Scientific Reports 6, 28618 (2016).

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