Stucked problem on B3LYP calculation

[Lee]

Dear All,

I tried to use hybrid functional calculation (b3lyp) in the VASP 5.2.12 version. I set the INCAR file like this:


NPAR = 24
LPLANE = .TRUE.

NWRITE = 2
PREC = high
ISTART = 1
ICHARG = 2
ISPIN = 2
ENCUT = 550
MAGMOM = 4*0 4*4 12*0
ISYM = 0

EDIFF = 0.1E-04
LREAL = .FALSE.
LWAVE = .TRUE.
LCHARG = .TRUE.

EDIFFG = 0.1E-03
NSW = 200
IBRION = 2
ISIF = 3

LHFCALC = .TRUE.
GGA = B3
AEXX = 0.2
AGGAX = 0.72
AGGAC = 0.81
ALDAC = 0.19

ALGO = Damped
TIME = 0.5

However, the calculation is stucked during the iteration process. (but, cpu is running.....)


LDA part: xc-table for VWN3 , standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...( 1 )
WAVECAR not read
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
entering main loop
N E dE d eps ncg rms ort
DAV: 1 0.611396812657E+04 0.61140E+04 -0.28117E+05 8640 0.135E+04
DAV: 2 0.334578727901E+04 -0.27682E+04 -0.32544E+04 8640 0.250E+03
DAV: 3 0.148875405151E+04 -0.18570E+04 -0.15377E+04 8640 0.601E+02
DAV: 4 0.685768658176E+03 -0.80299E+03 -0.70297E+03 8640 0.331E+02
DAV: 5 0.398760792374E+03 -0.28701E+03 -0.27688E+03 8640 0.207E+02

<span class='smallblacktext'>[ Edited ]</span>

[admin]

please note that the calculation of the exact-exchange part (by default starting after the first 5 initialization steps which involve NO XXC is MUCH more time-consuming than standard DFT steps. If possible, set NKRED (please have a look in the manual) to speed up the XXC steps (I suppose that the calculation did not hang up actually)