Problems with GaAs bandgap with HSE hybrid functional (VASP 5.2)
Posted: Mon Jul 27, 2009 7:44 pm
I'm trying to reproduce GaAs bandgap using HSE functional in VASP 5.2. Currently I get bandgap of only ~0.6 eV, much lower than Dr. Kresse and co-authors reported in their paper. My INCAR and KPOINTS files are given below. I've tested both spin-polarized and no-spin cases with no improvement. I also tried to remove ENCUTFOCK=0 and NKRED=2 with no improvement. I use PAW PP's from old VASP distribution (VASP 4.6). I start with preconverged WAVECAR from previous PBE run. GaAs lattice constant was optimized with PBE (a=5.764675 A) Please let me know about possible errors in my approach. Thank you.
INCAR File
-----------
# SYSTEM NAME
SYSTEM = GaAs PARAM
# OUTPUT AND START
NWRITE=2
ISTART=1
# ELECTRONIC CONVERGENCE
NELM=400
ISMEAR=0
SIGMA=0.2
EDIFF=1E-6
PREC=Medium
ALGO=Damped
TIME=0.4
#HSE
LHFCALC=.TRUE.
HFSCREEN=0.2
ENCUTFOCK=0
NKRED=2
# TYPE OF RUN
IBRION=-1
NSW=0
# SPIN AND FUNCTIONAL
ISPIN=1
GGA=PE
#LDOS
LORBIT=10
NEDOS=2000
EMIN=-30.0
EMAX=30.0
KPOINTS File
------------
Automatic mesh
0 ! number of k-points = 0 ->automatic generation scheme
M !
16 16 16 ! subdivisions N_1, N_2 and N_3 along recipr. l. vectors
0. 0. 0. ! optional shift of the mesh (s_1, s_2, s_3)
INCAR File
-----------
# SYSTEM NAME
SYSTEM = GaAs PARAM
# OUTPUT AND START
NWRITE=2
ISTART=1
# ELECTRONIC CONVERGENCE
NELM=400
ISMEAR=0
SIGMA=0.2
EDIFF=1E-6
PREC=Medium
ALGO=Damped
TIME=0.4
#HSE
LHFCALC=.TRUE.
HFSCREEN=0.2
ENCUTFOCK=0
NKRED=2
# TYPE OF RUN
IBRION=-1
NSW=0
# SPIN AND FUNCTIONAL
ISPIN=1
GGA=PE
#LDOS
LORBIT=10
NEDOS=2000
EMIN=-30.0
EMAX=30.0
KPOINTS File
------------
Automatic mesh
0 ! number of k-points = 0 ->automatic generation scheme
M !
16 16 16 ! subdivisions N_1, N_2 and N_3 along recipr. l. vectors
0. 0. 0. ! optional shift of the mesh (s_1, s_2, s_3)