Hi
I tried to perform phonon calculations. Here are the following INCAR parameters:
#########
ALGO = n
PREC = Accurate
IALGO = 38
LREAL = .False.
ENCUT = 550
ISMEAR = 0
SIGMA = 0.1
NELM = 60
NELMIN = 6
EDIFF = 1.0E-07
LWAVE = .FALSE.
LCHARG = .FALSE.
GGA = PS (#For solid-state material)
IVDW = 12 (#Since hydrides are present)
IBRION = 6
NSW = 0
ADDGRID = .TRUE.
EDIFFG = -0.005
NFREE = 2
NCORE = 24
########
I created a 2x2x2 supercell for the system. But I am getting some negative frequency lines in the phonon graph. Can you suggest where I am making mistakes?
Thanks
Regards,
Kshitij