Hybrid functional spin-polarized calculation
Posted: Tue Aug 09, 2011 2:35 pm
Does anybody have experience with hybrid functional spin-polarized calculation?
I am using HSE06 for a spin-polarized calculation, but the total
energy converges to a positive value which is absolutely wrong.
I am wondering if anybody has the same problem.
My setting is shown below.
#HSE
ISTART = 1
LHFCALC = .TRUE. ; HFSCREEN = 0.207
ALGO = Damped; TIME = 0.4
PRECFOCK= N
#Spin
ISPIN = 2
MAGMOM = 2*1.5 4*0
I am using HSE06 for a spin-polarized calculation, but the total
energy converges to a positive value which is absolutely wrong.
I am wondering if anybody has the same problem.
My setting is shown below.
#HSE
ISTART = 1
LHFCALC = .TRUE. ; HFSCREEN = 0.207
ALGO = Damped; TIME = 0.4
PRECFOCK= N
#Spin
ISPIN = 2
MAGMOM = 2*1.5 4*0