absorption spectra mismatch

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Jun 22, 2026, 5:43:14 AM (3 days ago) Jun 22

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Dear BerkeleyGW developers,

Recently I try to calculate the absorption of monolayer CrSBr with SOC (meanwhile I have also calculated monolayer CrSBr without SOC), but my result do not match those reported in the literature(10.1103/PhysRevResearch.5.033143), here, I paste my result and input file:

scf calculation:

&control
calculation='scf',
prefix='CrSBr',
pseudo_dir = '../../pp',
outdir='./',
wfcdir='./',
verbosity= 'high',
tprnfor = .true.,
tstress = .true.,
etot_conv_thr = 1.0d-12
forc_conv_thr = 1.0d-12
nstep = 300
/
&system
ibrav = 8,
A = 3.5096576214,
B = 4.7109231949,
C = 18.000000000,
nat= 6,
ntyp = 3,
ecutwfc = 80
smearing = 'gauss'
occupations = 'smearing'
degauss = 0.002
vdw_corr= 'Grimme-D2'
!nspin=2,
starting_magnetization(1)= 1,
starting_magnetization(2)= 0,
starting_magnetization(3)= 0,
angle1(1) = 90.0
angle2(1) = 90.0
noncolin= .true.
lspinorb= .true.
!nbnd = 100
/
&electrons
conv_thr = 1.0d-10
electron_maxstep = 200
/
ATOMIC_SPECIES
Cr 51.996 Cr.upf
S 32.06 S.upf
Br 79.904 Br.upf
ATOMIC_POSITIONS angstrom
Br 2.632243216 3.533192396 5.182097189
Br 0.877414405 1.177730799 10.817904718
Cr 0.877414405 3.533192396 6.987897623
Cr 2.632243216 1.177730799 9.012104284
S 0.877414405 1.177730799 7.404286145
S 2.632243216 3.533192396 8.595715762
K_POINTS AUTOMATIC
11 9 1 0 0 0

2.1-wfn:

&control
calculation='bands',
prefix='CrSBr',
pseudo_dir = '../../pp',
outdir='./',
wfcdir='./',
verbosity= 'high',
tprnfor = .true.,
tstress = .true.,
etot_conv_thr = 1.0d-12
forc_conv_thr = 1.0d-12
nstep = 300
/
&system
ibrav = 8,
A = 3.5096576214,
B = 4.7109231949,
C = 18.000000000,
nat= 6,
ntyp = 3,
ecutwfc = 80
smearing = 'gauss'
occupations = 'smearing'
degauss = 0.002
vdw_corr= 'Grimme-D2'
!nspin=2,
starting_magnetization(1)= 1,
starting_magnetization(2)= 0,
starting_magnetization(3)= 0,
angle1(1) = 90.0
angle2(1) = 90.0
noncolin= .true.
lspinorb= .true.
nbnd = 500
/
&electrons
conv_thr = 1.0d-10
electron_maxstep = 200
/
ATOMIC_SPECIES
Cr 51.996 Cr.upf
S 32.06 S.upf
Br 79.904 Br.upf
ATOMIC_POSITIONS angstrom
Br 2.632243216 3.533192396 5.182097189
Br 0.877414405 1.177730799 10.817904718
Cr 0.877414405 3.533192396 6.987897623
Cr 2.632243216 1.177730799 9.012104284
S 0.877414405 1.177730799 7.404286145
S 2.632243216 3.533192396 8.595715762
K_POINTS crystal
30
0.000000000 0.000000000 0.000000000 1.0
0.000000000 0.111111111 0.000000000 2.0
0.000000000 0.222222222 0.000000000 2.0
0.000000000 0.333333333 0.000000000 2.0
0.000000000 0.444444444 0.000000000 2.0
0.090909091 0.000000000 0.000000000 2.0
0.090909091 0.111111111 0.000000000 4.0
0.090909091 0.222222222 0.000000000 4.0
0.090909091 0.333333333 0.000000000 4.0
0.090909091 0.444444444 0.000000000 4.0
0.181818182 0.000000000 0.000000000 2.0
0.181818182 0.111111111 0.000000000 4.0
0.181818182 0.222222222 0.000000000 4.0
0.181818182 0.333333333 0.000000000 4.0
0.181818182 0.444444444 0.000000000 4.0
0.272727273 0.000000000 0.000000000 2.0
0.272727273 0.111111111 0.000000000 4.0
0.272727273 0.222222222 0.000000000 4.0
0.272727273 0.333333333 0.000000000 4.0
0.272727273 0.444444444 0.000000000 4.0
0.363636364 0.000000000 0.000000000 2.0
0.363636364 0.111111111 0.000000000 4.0
0.363636364 0.222222222 0.000000000 4.0
0.363636364 0.333333333 0.000000000 4.0
0.363636364 0.444444444 0.000000000 4.0
0.454545455 0.000000000 0.000000000 2.0
0.454545455 0.111111111 0.000000000 4.0
0.454545455 0.222222222 0.000000000 4.0
0.454545455 0.333333333 0.000000000 4.0
0.454545455 0.444444444 0.000000000 4.0

epsilon:

epsilon_cutoff 10.0
number_bands 498
cell_slab_truncation
degeneracy_check_override
restart
begin qpoints
0.001000000 0.000000000 0.000000000 1.0 1
0.000000000 0.111111111 0.000000000 1.0 0
0.000000000 0.222222222 0.000000000 1.0 0
0.000000000 0.333333333 0.000000000 1.0 0
0.000000000 0.444444444 0.000000000 1.0 0
0.090909091 0.000000000 0.000000000 1.0 0
0.090909091 0.111111111 0.000000000 1.0 0
0.090909091 0.222222222 0.000000000 1.0 0
0.090909091 0.333333333 0.000000000 1.0 0
0.090909091 0.444444444 0.000000000 1.0 0
0.181818182 0.000000000 0.000000000 1.0 0
0.181818182 0.111111111 0.000000000 1.0 0
0.181818182 0.222222222 0.000000000 1.0 0
0.181818182 0.333333333 0.000000000 1.0 0
0.181818182 0.444444444 0.000000000 1.0 0
0.272727273 0.000000000 0.000000000 1.0 0
0.272727273 0.111111111 0.000000000 1.0 0
0.272727273 0.222222222 0.000000000 1.0 0
0.272727273 0.333333333 0.000000000 1.0 0
0.272727273 0.444444444 0.000000000 1.0 0
0.363636364 0.000000000 0.000000000 1.0 0
0.363636364 0.111111111 0.000000000 1.0 0
0.363636364 0.222222222 0.000000000 1.0 0
0.363636364 0.333333333 0.000000000 1.0 0
0.363636364 0.444444444 0.000000000 1.0 0
0.454545455 0.000000000 0.000000000 1.0 0
0.454545455 0.111111111 0.000000000 1.0 0
0.454545455 0.222222222 0.000000000 1.0 0
0.454545455 0.333333333 0.000000000 1.0 0
0.454545455 0.444444444 0.000000000 1.0 0
end

kernel:

number_val_bands 24
number_cond_bands 16
use_symmetries_coarse_grid
screening_semiconductor
cell_slab_truncation

absorption:

number_val_bands_coarse 24
number_val_bands_fine 24
number_cond_bands_coarse 16
number_cond_bands_fine 16
energy_resolution 0.05
use_symmetries_coarse_grid
no_symmetries_fine_grid
no_symmetries_shifted_grid
screening_semiconductor
cell_slab_truncation
use_momentum
lorentzian_broadening
eqp_co_corrections
write_eigenvectors -1

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