Increasing Density of Dielectric Function
Posted: Mon Mar 20, 2017 6:58 pm
Hello I am calculating the dielectric function according to: https://cms.mpi.univie.ac.at/wiki/index.php/LOPTICS
On that page it appears that the energy step between the calculated dielectric function is based upon the energy step of the DOS which is set by NEDOS. I noticed that even though my default DOS had 301 points, my dielectric function had 200 points.
I tried increasing NEDOS to 2000 points but the dielectric function is still too coarse (200 points). Is there a way to decrease the energy step in the dielectric function? Is the dielectric function printed anywhere besides OUTCAR?
My INCAR:
On that page it appears that the energy step between the calculated dielectric function is based upon the energy step of the DOS which is set by NEDOS. I noticed that even though my default DOS had 301 points, my dielectric function had 200 points.
I tried increasing NEDOS to 2000 points but the dielectric function is still too coarse (200 points). Is there a way to decrease the energy step in the dielectric function? Is the dielectric function printed anywhere besides OUTCAR?
My INCAR:
Code: Select all
general:
System = MoSx2005U9
ISMEAR = 0 ! default 1: 0 GAUSSIAN, N>0 method of Methfessel-Paxton order N.
LORBIT= 10
NSW = 0 !Number of ionic steps
LOPTICS= .TRUE.
NPAR= 4 !number of cores per band
LDAU = .TRUE.
LDAUTYPE=2 !This is the default
LDAUL = 2 -1 -1 -1 -1 -1
LDAUU = 9 0 0 0 0 0
LDAUJ = 0 0 0 0 0 0
LDAUPRINT = 2
LASPH = .TRUE.!Non-spherical PAW corrections
NBANDS = 1000 !Suggested by VASP wiki
NEDOS = 2000