Hybrid functional spin-polarized calculation

Message

whao137 · #1 Post by **whao137** » 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

alex · #2 Post by **alex** » Tue Aug 09, 2011 5:30 pm

One way is to do a single-point plain DFT, storing WAVECAR and CHG*. Replace the INCAR with Hybrid INCAR and start.

Cheers,

alex

whao137 · #3 Post by **whao137** » Tue Aug 09, 2011 5:54 pm

[quote="alex"]One way is to do a single-point plain DFT, storing WAVECAR and CHG*. Replace the INCAR with Hybrid INCAR and start.

Cheers,

alex[/quote]

Thanks for replying.

But I did do the plain spin polarized DFT calculation first and
then start HSE calculation from the previous WAVECAR