This is my first attempt to calculate dielectric function. I was trying to calculate dielectric function using VASP as it is advised in the tutorial in VASP. Its a 3 step process.
1.Standard ground state calculation.
2.The Independent-Particle-Approximation (IPA)
Incar : ALGO=EXACT
NBANDS = 64
LOPTICS = .TRUE.
CSHIFT = 0.100
NEDOS = 2000
ISMEAR = 0
SIGMA = 0.01
EDIFF = 1.E-8
3. The Random-Phase-Approximation (RPA)
Incar : ALGO = CHI
NBANDS = 64
ISMEAR = 0
SIGMA = 0.01
EDIFF = 1.E-8
LWAVE = .FALSE.
LCHARG= .FALSE.
Though I tried to get dielectric function using P4VASP, it didnt give any graph except the plain graph.
I have attached an image of the terminal at the end of the 3rd step.
Can some one please help me to solve this problem.
Dear Madawa ,
when you completed all three steps file generated vasprun.xml from there you can grape the data of imaginary and real dielectric function of material. There is two set of data first one from IPA and other one from RPA in which six column is there first one represents the energy, second dielectric function in x direction third column shows dielectric in y direction forth in z direction and other column shows dielectric function in xy yz zx direction respectively.
Pushkar Mishra Thank you very much. I think I have followed the same way that you have explained.Still,It only give a blank graph after extracting data from vasprun.xml file. No any IPA or RPA curves in the graph. Is it happened due to ,
INCORRECT INCAR TAGS or any ISSUE RELATED TO KPOINT FILE DETAILS.
ya it may be, is it possible you can send me INCAR Kpoints or vasprun.xml file ?
hello sir Pushkar Mishra , i use to get two data set that you mentioned,
But I dont which of these data to take as my value for dielectric constant to plot .Kindly help me. Because the MEDEA plots for dielectric constants are not correct and the data extracted from MEDEA plot for Dielectric constants are totally different from these sets of values in DOS OUTCAR.
Thank you in advance
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