Dielectric function with gaussian smearing
Posted: Fri Jun 05, 2015 4:02 pm
Hi,
I was testing a system (Au, 1atom per cell) and i notice that if i calculate the dielectric function with
ISMEAR=0
I got the output (in OUTCAR) with a number of points = NEDOS/10 .
When i use
ISMEAR= -5
I got it with the number of points = NEDOS .
I really would like the reason for this difference, as in vasprun.xml i always got number of points = NEDOS.
Any idea?
Thanks in advance
I was testing a system (Au, 1atom per cell) and i notice that if i calculate the dielectric function with
ISMEAR=0
I got the output (in OUTCAR) with a number of points = NEDOS/10 .
When i use
ISMEAR= -5
I got it with the number of points = NEDOS .
I really would like the reason for this difference, as in vasprun.xml i always got number of points = NEDOS.
Any idea?
Thanks in advance