Page 1 of 1

vasp5.2 optical caculation

Posted: Mon May 16, 2011 10:11 am
by sdwang
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

Re: vasp5.2 optical caculation

Posted: Thu Sep 12, 2024 7:58 am
by support_vasp

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