Initial positive energy in HSE06 band structure calculations
Posted: Wed Jan 12, 2022 1:25 pm
Hello,
I am trying to calculate the band structure of a heterojunction of a 2D semiconductor with a gold electrode. I have the files of the pre-converged relaxed structures (using VdW correction obviously). I used these exact same files to calculate the band structure using regular GGA-PBE pseudopotentials and it worked just fine. I also calculated the band structure of the semiconductor layer alone using HSE06 functional (using the INCAR file shown at the end of the post minus the vdW part) and it also worked perfectly. Like the post's subject suggests, when using the HSE06 functional on the heterojunction the initial energy is very positive, which doesn't make sense because the WAVECAR is already preconverged. These calculations take already long enough without an initial state being close to the ground state. I haven't found anything similar in the forum. Any help will be greatly appreciated. Thanks in advance.
Here is my INCAR:
# ISTART = 1
ICHARG = 1
LORBIT = 11
#System
SYSTEM = "Heterojunction"
NBANDS = 360
#Electronic minimization
ENCUT = 450
ISMEAR = 2 ; SIGMA = 0.05
# ISIF = 2
# EDIFFG = -0.01
LDIPOL = .TRUE.
IDIPOL = 3
#VdW
GGA = BO
PARAM1 = 0.1833333333
PARAM2 = 0.2200000000
LUSE_VDW = .TRUE.
AGGAC = 0.0000
LASPH = .TRUE.
#HSE06
LHFCALC = .TRUE.
HFSCREEN = 0.2
GGA = PE
AEXX = 0.25
AGGAX = 0.75
AGGAC = 1.0
ALDAC = 1.0
ALGO = All
TIME = 0.4
#dynamic:
# NSW = 0
# POTIM = 0.5
# IBRION = 2
#parallelisation:
NPAR = 6
I am trying to calculate the band structure of a heterojunction of a 2D semiconductor with a gold electrode. I have the files of the pre-converged relaxed structures (using VdW correction obviously). I used these exact same files to calculate the band structure using regular GGA-PBE pseudopotentials and it worked just fine. I also calculated the band structure of the semiconductor layer alone using HSE06 functional (using the INCAR file shown at the end of the post minus the vdW part) and it also worked perfectly. Like the post's subject suggests, when using the HSE06 functional on the heterojunction the initial energy is very positive, which doesn't make sense because the WAVECAR is already preconverged. These calculations take already long enough without an initial state being close to the ground state. I haven't found anything similar in the forum. Any help will be greatly appreciated. Thanks in advance.
Here is my INCAR:
# ISTART = 1
ICHARG = 1
LORBIT = 11
#System
SYSTEM = "Heterojunction"
NBANDS = 360
#Electronic minimization
ENCUT = 450
ISMEAR = 2 ; SIGMA = 0.05
# ISIF = 2
# EDIFFG = -0.01
LDIPOL = .TRUE.
IDIPOL = 3
#VdW
GGA = BO
PARAM1 = 0.1833333333
PARAM2 = 0.2200000000
LUSE_VDW = .TRUE.
AGGAC = 0.0000
LASPH = .TRUE.
#HSE06
LHFCALC = .TRUE.
HFSCREEN = 0.2
GGA = PE
AEXX = 0.25
AGGAX = 0.75
AGGAC = 1.0
ALDAC = 1.0
ALGO = All
TIME = 0.4
#dynamic:
# NSW = 0
# POTIM = 0.5
# IBRION = 2
#parallelisation:
NPAR = 6