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Questions tagged [dielectric-constants]

Questions on dielectric constants as they relate to materials modeling.

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3 votes
1 answer
171 views

Dielectric tensor εij (total)

How may I calculate the Dielectric Tensor εij (total) like here? In the OUTCAR, I see both ...
Gabriel Elyas's user avatar
4 votes
0 answers
43 views

Photorealistic Rendering: How To?

i have started computationally modelling materials from first principles recently, my code of choice being VASP [6.1.0]. Recently i have come across this paper in Nature: DOI:10.1038/s41567-023-01960-...
F.N.'s user avatar
  • 41
2 votes
0 answers
36 views

Non-analytical correction for dielectric constant calculation in VASP

I am calculating the static (low-frequency) dielectric constant for a polar material in VASP. Due to the LO-TO splitting, I need to apply a non-analytical correction. My question is how to do this ...
random01's user avatar
  • 171
6 votes
1 answer
848 views

Optical proprieties with Quantum espresso

I am a beginner in Quantum Espresso, and I want to calculate optical properties. When I calculate the dielectric functions, it gives me four output files. I don't know which files correspond to the ...
SOELHADFI's user avatar
  • 433
2 votes
0 answers
141 views

Query about optical data extraction using Vaspkit

Recently I tried to extract the optical absorption data using Vaspkit (vaspkit.1.3.0/vaspkit.1.3.5]). I performed the optical calculations of one 2d system along with SOC using VASP. While extracting ...
Poonam Sharma's user avatar
6 votes
0 answers
76 views

How can we calculate transverse and longitudinal optical phonon frequencies

Could you please help me to calculate the "transverse and longitudinal optical phonon frequencies" from phonopy+vasp output files? These parameters will help me to calculate the high-...
rekha's user avatar
  • 61
7 votes
1 answer
369 views

Do I have to use the same functional for dielectric function calculations, as the one used for relaxing the structure?

This is a general question regarding the practices of doing optical calculations and the role of the ionic contribution to the dielectric function (with heavy reference to VASP). Based on VASP's ...
CW Tan's user avatar
  • 1,276
7 votes
2 answers
461 views

Why is there a large discrepancy between calculated frequency dependent dielectric function and experimental measurement?

I am calculating the frequency dependent dielectric function of $\ce{SiC}$ using VASP. After a geometry optimization, the INCAR file below is used for the ...
Achintha Ihalage's user avatar
12 votes
2 answers
1k views

Algorithm for calculating dielectric constant of water TIP3P

I am running a NVT TIP3P simulation of water with 125 molecules of water in a 16-by-16-16 angstrom box with periodic boundary conditions on LAMMPS, with a time-step of 1 fs for 10 ps. Once the ...
megamence's user avatar
  • 4,171
15 votes
1 answer
312 views

VASP Dielectric constants: What potential to use?

I've simulated the dielectric constants using the LEPSILON = .TRUE. tag and the PBE GPAW potentials. A collegue mentioned that for accurate results norm conserving pseudo-potentials are the way to go. ...
CKl's user avatar
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17 votes
1 answer
194 views

Is there a way to obtain solution-phase dielectric constants?

I wish to calculate solution-phase dielectric constants (required for a Monte-Carlo model) for CoCl$_2$ and TaS$_2$ dissolved in DMF. Is it possible to estimate these constants from the solid-state ...
nathanielng's user avatar