vasp5.2 optical caculation
Posted: Mon May 16, 2011 10:11 am
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
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