Dear developers:
When I caculate optical properties of 1D nanosttucture, the dielectric constant can be found in OUTCAR file. It contains two part: real and imaginery, and all are matrix as following:
frequency dependent IMAGINARY DIELECTRIC FUNCTION (RPA, no local field effects)
E(ev) X Y Z XY YZ ZX
--------------------------------------------------------------------------------------
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.092884 0.001782 0.001782 0.001782 0.000000 0.000000 0.000000
0.185768 0.003575 0.003575 0.003575 0.000000 0.000000 0.000000
0.278652 0.005388 0.005388 0.005388 0.000000 0.000000 0.000000
...
If I want to get the absorption spectrum of my 1D system,how should I deal with the data as above?
Can I get the spectrum as the average value of the three number as X Y Z direction?Or I shoul use the X direction data as the spectrum?(supposed my 1D unitcell along X direction)
S. D. Wang
vasp5.2 optical caculation
Moderators: Global Moderator, Moderator
-
sdwang
- Newbie
- Posts: 4
- Joined: Thu Oct 22, 2009 2:26 am
vasp5.2 optical caculation
Last edited by sdwang on Mon May 16, 2011 10:11 am, edited 1 time in total.
-
support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: vasp5.2 optical caculation
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP