Questions tagged [dielectric-constants]
Questions on dielectric constants as they relate to materials modeling.
8
questions
5
votes
1
answer
244
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 ...
- 329
2
votes
0
answers
62
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 ...
- 343
4
votes
0
answers
39
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-...
- 41
6
votes
1
answer
227
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 ...
- 1,014
7
votes
2
answers
398
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 ...
- 1,962
12
votes
2
answers
848
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 ...
- 4,141
15
votes
1
answer
294
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. ...
- 876
17
votes
1
answer
168
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 ...
- 651