Details
For alpha-FAPbI3, the gap of PBE+SOC is 1.273 eV, the gap of PBE+SOC is 0.237eV, the gap of PBE+SOC+HSE06(alpha=0.25) is 0.348eV, the gap of PBE+SOC+HSE06(alpha-0.46) is 0.432eV, the pure HSE06 has very large numerival error. But for delta-FAPbI3 and bulk-PbI2, the band gap is rational.
1.STRU
ATOMIC_SPECIES
C 12.0110 C.upf upf201
N 14.0070 N.upf upf201
H 1.0080 H.upf upf201
Pb 207.2000 Pb.upf upf201
I 126.9045 I.upf upf201
NUMERICAL_ORBITAL
C_gga_10au_100Ry_3s3p2d.orb
N_gga_10au_100Ry_3s3p2d.orb
H_gga_10au_100Ry_3s2p.orb
Pb_gga_10au_100Ry_3s3p3d2f.orb
I_gga_10au_100Ry_3s3p2d.orb
LATTICE_CONSTANT
1.8897261258
LATTICE_VECTORS
6.4669732225 -0.0000339134 -0.0000001675
0.0000556159 6.2839849329 0.0000001699
0.0000008309 -0.0000008223 6.3781080254
ATOMIC_POSITIONS
Direct
C #label
0.0000 #magnetism
1 #number of atoms
0.5000007845 0.5289497000 0.4999999991 m 1 1 1
N #label
0.0000 #magnetism
2 #number of atoms
0.6801500221 0.4334329129 0.5000000017 m 1 1 1
0.3198494333 0.4334352642 0.5000000004 m 1 1 1
H #label
0.0000 #magnetism
5 #number of atoms
0.4999987828 0.7024192470 0.4999999977 m 1 1 1
0.8087824533 0.5261184240 0.4999999979 m 1 1 1
0.6987582039 0.2726110257 0.5000000029 m 1 1 1
0.3012450415 0.2726103096 0.5000000010 m 1 1 1
0.1912190171 0.5261182944 0.4999999990 m 1 1 1
Pb #label
0.0000 #magnetism
1 #number of atoms
0.9999984963 0.9447941819 0.9999999953 m 1 1 1
I #label
0.0000 #magnetism
3 #number of atoms
0.5000021435 0.9575065273 0.0000000013 m 1 1 1
0.0000028873 0.4440683618 0.9999999996 m 1 1 1
0.0000017345 0.9264657512 0.5000000041 m 1 1 1
2.KLINES
K_POINTS
11
Line
0.00000000 0.00000000 0.00000000 16 # GAMMA
0.00000000 0.50000000 0.00000000 16 # Z
0.00000000 0.50000000 0.50000000 16 # D
0.00000000 0.00000000 0.50000000 16 # B
0.00000000 0.00000000 0.00000000 23 # GAMMA
-0.50000000 0.00000000 0.50000000 16 # A
-0.50000000 0.50000000 0.50000000 23 # E
0.00000000 0.50000000 0.00000000 16 # Z
-0.50000000 0.50000000 0.00000000 16 # C_2
-0.50000000 0.00000000 0.00000000 16 # Y_2
0.00000000 0.00000000 0.00000000 1 # GAMMA
3.INPUT
1)INPUT-scf(PBE)
INPUT_PARAMETERS
--- Global Parameters ---
#suffix FAPbI3_Static_SCF # Output directory name
calculation scf # Static Self-Consistent Field calculation
#ntype 5 # Number of elements: Pb, I, C, N, H
--- Basis and Precision ---
basis_type lcao # Use LCAO (align with your relaxation)
ecutwfc 100 # Integration grid cutoff (Ry)
scf_thr 1e-07 # Strict convergence to match VASP 1E-8 eV
scf_nmax 100 # Max SCF iterations
--- Electronic States (Critical Update) ---
#nbands 60 # Increased! 8 was too low to cover all 44+ electrons
smearing_method gauss
smearing_sigma 0.001 # Narrow smearing for semiconductor gaps
ks_solver genelpa # Efficient solver for LCAO
nspin 1 # Non-spin polarized
symmetry 0 # Keep 0 for hybrid perovskites or 1 for speed
soc+noncollinear
#noncolin 1
#lspinorb 1
#nspin 4
hse06
#dft_functional hse
--- Physics and Interaction Models ---
dft_functional pbe
vdw_method d3_bj # Ensure this matches your relaxation setting
cal_force 1 # Calculate final static forces
cal_stress 1 # Calculate final static stress
--- Output Control (For Band/DOS) ---
out_chg 1 # Save SPIN1_CHG for NSCF (Band/DOS) runs
out_pot 1 # Output electrostatic potential (useful for work function)
--- Brillouin Zone Sampling ---
kspacing 0.1 # Reciprocal space mesh density (Bohr^-1)
2)INPUT-scf-soc(PBE+SOC)
INPUT_PARAMETERS
--- Global Parameters ---
#suffix FAPbI3_Static_SCF # Output directory name
calculation scf # Static Self-Consistent Field calculation
#ntype 5 # Number of elements: Pb, I, C, N, H
--- Basis and Precision ---
basis_type lcao # Use LCAO (align with your relaxation)
ecutwfc 100 # Integration grid cutoff (Ry)
scf_thr 1e-06 # Strict convergence to match VASP 1E-8 eV
scf_nmax 300 # Max SCF iterations
#init_chg file
ks_solver genelpa # Efficient solver for LCAO
symmetry -1 # Keep 0 for hybrid perovskites or 1 for speed
--- Electronic States (Critical Update) ---
#nbands 60 # Increased! 8 was too low to cover all 44+ electrons
smearing_method gauss
smearing_sigma 0.001 # Narrow smearing for semiconductor gaps
mixing_type broyden
mixing_beta 0.1
mixing_ndim 8
mixing_restart 0
mixing_gg0 1.0
mixing_beta_mag 0.4
mixing_gg0_mag 0
mixing_gg0_min 0.1
mixing_angle 0.0
mixing_tau True
mixing_dmr false
soc+noncollinear
noncolin 1
lspinorb 1
nspin 4
hse06
#dft_functional hse
--- Physics and Interaction Models ---
dft_functional pbe
vdw_method d3_bj # Ensure this matches your relaxation setting
cal_force 1 # Calculate final static forces
cal_stress 1 # Calculate final static stress
--- Output Control (For Band/DOS) ---
out_chg 1 # Save SPIN1_CHG for NSCF (Band/DOS) runs
out_pot 1 # Output electrostatic potential (useful for work function)
--- Brillouin Zone Sampling ---
kspacing 0.1 # Reciprocal space mesh density (Bohr^-1)
3)INPUT-scf-soc-hse(PBE+SOC+HSE06)
INPUT_PARAMETERS
--- Global Parameters ---
#suffix FAPbI3_Static_SCF # Output directory name
calculation scf # Static Self-Consistent Field calculation
#ntype 5 # Number of elements: Pb, I, C, N, H
init_chg file
--- Basis and Precision ---
basis_type lcao # Use LCAO (align with your relaxation)
ecutwfc 100 # Integration grid cutoff (Ry)
scf_thr 1e-06 # Strict convergence to match VASP 1E-8 eV
scf_nmax 300 # Max SCF iterations
#init_chg file
ks_solver genelpa # Efficient solver for LCAO
symmetry -1 # Keep 0 for hybrid perovskites or 1 for speed
--- Electronic States (Critical Update) ---
#nbands 60 # Increased! 8 was too low to cover all 44+ electrons
smearing_method gauss
smearing_sigma 0.001 # Narrow smearing for semiconductor gaps
mixing_type broyden
mixing_beta 0.1
mixing_ndim 8
mixing_restart 0
mixing_gg0 1.0
mixing_beta_mag 0.4
mixing_gg0_mag 0
mixing_gg0_min 0.1
mixing_angle 0.0
mixing_tau false
mixing_dmr false
soc+noncollinear
noncolin 1
lspinorb 1
nspin 4
hse06
dft_functional hse
--- Physics and Interaction Models ---
#dft_functional pbe
vdw_method d3_bj # Ensure this matches your relaxation setting
cal_force 1 # Calculate final static forces
cal_stress 1 # Calculate final static stress
--- Output Control (For Band/DOS) ---
out_chg 1 # Save SPIN1_CHG for NSCF (Band/DOS) runs
out_pot 1 # Output electrostatic potential (useful for work function)
--- Brillouin Zone Sampling ---
kspacing 0.1 # Reciprocal space mesh density (Bohr^-1)
4)INPUT-scf-hse(PBE+HSE06)
INPUT_PARAMETERS
--- Global Parameters ---
#suffix FAPbI3_Static_SCF # Output directory name
calculation scf # Static Self-Consistent Field calculation
#ntype 5 # Number of elements: Pb, I, C, N, H
--- Basis and Precision ---
basis_type lcao # Use LCAO (align with your relaxation)
ecutwfc 100 # Integration grid cutoff (Ry)
scf_thr 1e-06 # Strict convergence to match VASP 1E-8 eV
scf_nmax 300 # Max SCF iterations
#init_chg file
ks_solver genelpa # Efficient solver for LCAO
#symmetry -1 # Keep 0 for hybrid perovskites or 1 for speed
--- Electronic States (Critical Update) ---
#nbands 60 # Increased! 8 was too low to cover all 44+ electrons
smearing_method gauss
smearing_sigma 0.001 # Narrow smearing for semiconductor gaps
mixing_type broyden
#mixing_beta 0.1
#mixing_ndim 8
#mixing_restart 0
#mixing_gg0 1.0
#mixing_beta_mag 0.4
#mixing_gg0_mag 0
#mixing_gg0_min 0.1
#mixing_angle 0.0
#mixing_tau false
#mixing_dmr false
soc+noncollinear
#noncolin 1
#lspinorb 1
#nspin 4
hse06
dft_functional hse
--- Physics and Interaction Models ---
#dft_functional pbe
vdw_method d3_bj # Ensure this matches your relaxation setting
cal_force 1 # Calculate final static forces
cal_stress 1 # Calculate final static stress
--- Output Control (For Band/DOS) ---
out_chg 1 # Save SPIN1_CHG for NSCF (Band/DOS) runs
out_pot 1 # Output electrostatic potential (useful for work function)
--- Brillouin Zone Sampling ---
kspacing 0.1 # Reciprocal space mesh density (Bohr^-1)
Task list for Issue attackers (only for developers)
Details
For alpha-FAPbI3, the gap of PBE+SOC is 1.273 eV, the gap of PBE+SOC is 0.237eV, the gap of PBE+SOC+HSE06(alpha=0.25) is 0.348eV, the gap of PBE+SOC+HSE06(alpha-0.46) is 0.432eV, the pure HSE06 has very large numerival error. But for delta-FAPbI3 and bulk-PbI2, the band gap is rational.
1.STRU
ATOMIC_SPECIES
C 12.0110 C.upf upf201
N 14.0070 N.upf upf201
H 1.0080 H.upf upf201
Pb 207.2000 Pb.upf upf201
I 126.9045 I.upf upf201
NUMERICAL_ORBITAL
C_gga_10au_100Ry_3s3p2d.orb
N_gga_10au_100Ry_3s3p2d.orb
H_gga_10au_100Ry_3s2p.orb
Pb_gga_10au_100Ry_3s3p3d2f.orb
I_gga_10au_100Ry_3s3p2d.orb
LATTICE_CONSTANT
1.8897261258
LATTICE_VECTORS
6.4669732225 -0.0000339134 -0.0000001675
0.0000556159 6.2839849329 0.0000001699
0.0000008309 -0.0000008223 6.3781080254
ATOMIC_POSITIONS
Direct
C #label
0.0000 #magnetism
1 #number of atoms
0.5000007845 0.5289497000 0.4999999991 m 1 1 1
N #label
0.0000 #magnetism
2 #number of atoms
0.6801500221 0.4334329129 0.5000000017 m 1 1 1
0.3198494333 0.4334352642 0.5000000004 m 1 1 1
H #label
0.0000 #magnetism
5 #number of atoms
0.4999987828 0.7024192470 0.4999999977 m 1 1 1
0.8087824533 0.5261184240 0.4999999979 m 1 1 1
0.6987582039 0.2726110257 0.5000000029 m 1 1 1
0.3012450415 0.2726103096 0.5000000010 m 1 1 1
0.1912190171 0.5261182944 0.4999999990 m 1 1 1
Pb #label
0.0000 #magnetism
1 #number of atoms
0.9999984963 0.9447941819 0.9999999953 m 1 1 1
I #label
0.0000 #magnetism
3 #number of atoms
0.5000021435 0.9575065273 0.0000000013 m 1 1 1
0.0000028873 0.4440683618 0.9999999996 m 1 1 1
0.0000017345 0.9264657512 0.5000000041 m 1 1 1
2.KLINES
K_POINTS
11
Line
0.00000000 0.00000000 0.00000000 16 # GAMMA
0.00000000 0.50000000 0.00000000 16 # Z
0.00000000 0.50000000 0.50000000 16 # D
0.00000000 0.00000000 0.50000000 16 # B
0.00000000 0.00000000 0.00000000 23 # GAMMA
-0.50000000 0.00000000 0.50000000 16 # A
-0.50000000 0.50000000 0.50000000 23 # E
0.00000000 0.50000000 0.00000000 16 # Z
-0.50000000 0.50000000 0.00000000 16 # C_2
-0.50000000 0.00000000 0.00000000 16 # Y_2
0.00000000 0.00000000 0.00000000 1 # GAMMA
3.INPUT
1)INPUT-scf(PBE)
INPUT_PARAMETERS
--- Global Parameters ---
#suffix FAPbI3_Static_SCF # Output directory name
calculation scf # Static Self-Consistent Field calculation
#ntype 5 # Number of elements: Pb, I, C, N, H
--- Basis and Precision ---
basis_type lcao # Use LCAO (align with your relaxation)
ecutwfc 100 # Integration grid cutoff (Ry)
scf_thr 1e-07 # Strict convergence to match VASP 1E-8 eV
scf_nmax 100 # Max SCF iterations
--- Electronic States (Critical Update) ---
#nbands 60 # Increased! 8 was too low to cover all 44+ electrons
smearing_method gauss
smearing_sigma 0.001 # Narrow smearing for semiconductor gaps
ks_solver genelpa # Efficient solver for LCAO
nspin 1 # Non-spin polarized
symmetry 0 # Keep 0 for hybrid perovskites or 1 for speed
soc+noncollinear
#noncolin 1
#lspinorb 1
#nspin 4
hse06
#dft_functional hse
--- Physics and Interaction Models ---
dft_functional pbe
vdw_method d3_bj # Ensure this matches your relaxation setting
cal_force 1 # Calculate final static forces
cal_stress 1 # Calculate final static stress
--- Output Control (For Band/DOS) ---
out_chg 1 # Save SPIN1_CHG for NSCF (Band/DOS) runs
out_pot 1 # Output electrostatic potential (useful for work function)
--- Brillouin Zone Sampling ---
kspacing 0.1 # Reciprocal space mesh density (Bohr^-1)
2)INPUT-scf-soc(PBE+SOC)
INPUT_PARAMETERS
--- Global Parameters ---
#suffix FAPbI3_Static_SCF # Output directory name
calculation scf # Static Self-Consistent Field calculation
#ntype 5 # Number of elements: Pb, I, C, N, H
--- Basis and Precision ---
basis_type lcao # Use LCAO (align with your relaxation)
ecutwfc 100 # Integration grid cutoff (Ry)
scf_thr 1e-06 # Strict convergence to match VASP 1E-8 eV
scf_nmax 300 # Max SCF iterations
#init_chg file
ks_solver genelpa # Efficient solver for LCAO
symmetry -1 # Keep 0 for hybrid perovskites or 1 for speed
--- Electronic States (Critical Update) ---
#nbands 60 # Increased! 8 was too low to cover all 44+ electrons
smearing_method gauss
smearing_sigma 0.001 # Narrow smearing for semiconductor gaps
mixing_type broyden
mixing_beta 0.1
mixing_ndim 8
mixing_restart 0
mixing_gg0 1.0
mixing_beta_mag 0.4
mixing_gg0_mag 0
mixing_gg0_min 0.1
mixing_angle 0.0
mixing_tau True
mixing_dmr false
soc+noncollinear
noncolin 1
lspinorb 1
nspin 4
hse06
#dft_functional hse
--- Physics and Interaction Models ---
dft_functional pbe
vdw_method d3_bj # Ensure this matches your relaxation setting
cal_force 1 # Calculate final static forces
cal_stress 1 # Calculate final static stress
--- Output Control (For Band/DOS) ---
out_chg 1 # Save SPIN1_CHG for NSCF (Band/DOS) runs
out_pot 1 # Output electrostatic potential (useful for work function)
--- Brillouin Zone Sampling ---
kspacing 0.1 # Reciprocal space mesh density (Bohr^-1)
3)INPUT-scf-soc-hse(PBE+SOC+HSE06)
INPUT_PARAMETERS
--- Global Parameters ---
#suffix FAPbI3_Static_SCF # Output directory name
calculation scf # Static Self-Consistent Field calculation
#ntype 5 # Number of elements: Pb, I, C, N, H
init_chg file
--- Basis and Precision ---
basis_type lcao # Use LCAO (align with your relaxation)
ecutwfc 100 # Integration grid cutoff (Ry)
scf_thr 1e-06 # Strict convergence to match VASP 1E-8 eV
scf_nmax 300 # Max SCF iterations
#init_chg file
ks_solver genelpa # Efficient solver for LCAO
symmetry -1 # Keep 0 for hybrid perovskites or 1 for speed
--- Electronic States (Critical Update) ---
#nbands 60 # Increased! 8 was too low to cover all 44+ electrons
smearing_method gauss
smearing_sigma 0.001 # Narrow smearing for semiconductor gaps
mixing_type broyden
mixing_beta 0.1
mixing_ndim 8
mixing_restart 0
mixing_gg0 1.0
mixing_beta_mag 0.4
mixing_gg0_mag 0
mixing_gg0_min 0.1
mixing_angle 0.0
mixing_tau false
mixing_dmr false
soc+noncollinear
noncolin 1
lspinorb 1
nspin 4
hse06
dft_functional hse
--- Physics and Interaction Models ---
#dft_functional pbe
vdw_method d3_bj # Ensure this matches your relaxation setting
cal_force 1 # Calculate final static forces
cal_stress 1 # Calculate final static stress
--- Output Control (For Band/DOS) ---
out_chg 1 # Save SPIN1_CHG for NSCF (Band/DOS) runs
out_pot 1 # Output electrostatic potential (useful for work function)
--- Brillouin Zone Sampling ---
kspacing 0.1 # Reciprocal space mesh density (Bohr^-1)
4)INPUT-scf-hse(PBE+HSE06)
INPUT_PARAMETERS
--- Global Parameters ---
#suffix FAPbI3_Static_SCF # Output directory name
calculation scf # Static Self-Consistent Field calculation
#ntype 5 # Number of elements: Pb, I, C, N, H
--- Basis and Precision ---
basis_type lcao # Use LCAO (align with your relaxation)
ecutwfc 100 # Integration grid cutoff (Ry)
scf_thr 1e-06 # Strict convergence to match VASP 1E-8 eV
scf_nmax 300 # Max SCF iterations
#init_chg file
ks_solver genelpa # Efficient solver for LCAO
#symmetry -1 # Keep 0 for hybrid perovskites or 1 for speed
--- Electronic States (Critical Update) ---
#nbands 60 # Increased! 8 was too low to cover all 44+ electrons
smearing_method gauss
smearing_sigma 0.001 # Narrow smearing for semiconductor gaps
mixing_type broyden
#mixing_beta 0.1
#mixing_ndim 8
#mixing_restart 0
#mixing_gg0 1.0
#mixing_beta_mag 0.4
#mixing_gg0_mag 0
#mixing_gg0_min 0.1
#mixing_angle 0.0
#mixing_tau false
#mixing_dmr false
soc+noncollinear
#noncolin 1
#lspinorb 1
#nspin 4
hse06
dft_functional hse
--- Physics and Interaction Models ---
#dft_functional pbe
vdw_method d3_bj # Ensure this matches your relaxation setting
cal_force 1 # Calculate final static forces
cal_stress 1 # Calculate final static stress
--- Output Control (For Band/DOS) ---
out_chg 1 # Save SPIN1_CHG for NSCF (Band/DOS) runs
out_pot 1 # Output electrostatic potential (useful for work function)
--- Brillouin Zone Sampling ---
kspacing 0.1 # Reciprocal space mesh density (Bohr^-1)
Task list for Issue attackers (only for developers)