for my system in order to compare my theoretical results
with
experimental
data.Firstly,
I
have
performed
the
geometry
optimization
calculations
for
my
system. And secondly, I want to calculate the normal mode of my system. I wonder if my INCAR
listed below is right, and if this kind of calculation will change my geometry again.
Thanks a lot!
Start parameter for this Run:
ISTART = 0
ICHARG = 2
INIWA
V = 1
Electronic Relaxation:
ENCUT = 350
ENAUG = 550
PREC = Accurate
IALGO = 38
NELM = 60
NELMIN = 4
NELMDL = -5
EDIFF = 1E-05
NBANDS = 256
GGA = 91
VOSKOWN = 1
Ionic Relaxation:
EDIFFG = 1E-04
NSW = 1 -------------------> Do NSW=1 and ISIF =2 make me optimize the geometry again?
IBRION = 5
ISIF = 2
NFREE = 2