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SOC energy band is incorrect #5585

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woyolo990422 opened this issue Nov 23, 2024 · 0 comments
Open
16 tasks

SOC energy band is incorrect #5585

woyolo990422 opened this issue Nov 23, 2024 · 0 comments
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non-collinear/SOC Issues related to SOC Questions Raise your quesiton! We will answer it.

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@woyolo990422
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Describe the bug

INPUT1:

INPUT_PARAMETERS
#Parameters (General)
pseudo_dir /tests/PP_ORB
orbital_dir /tests/PP_ORB
nbands 60
#Parameters (Accuracy)
ecutwfc 80
scf_nmax 50
basis_type lcao
out_chg 1
kspacing 0.15
dft_functional pbe
symmetry 0
smearing_method gaussian
smearing_sigma 0.02
mixing_type broyden
mixing_beta 0.1
exx_hybrid_step 1
lspinorb True
nspin 4

INPUT2:

INPUT_PARAMETERS
#Parameters (General)
kpoint_file KLINES
pseudo_dir /fs09/home/js_wangyl/soft/abacus-develop-3.6.2/tests/PP_ORB
orbital_dir /fs09/home/js_wangyl/soft/abacus-develop-3.6.2/tests/PP_ORB
calculation nscf
nbands 60
#symmetry 0
#Parameters (Methos)
basis_type lcao

#Parameters (Accuracy)
ecutwfc 80
#Parameters (File)
init_chg file
out_band 1
dft_functional pbe
lspinorb True
nspin 4

KLINES:

K_POINTS
8
Line
0.0000000000 0.0000000000 0.0000000000 10 //GAMMA
0.5000000000 0.0000000000 0.5000000000 10 //X
0.6250000000 0.2500000000 0.6250000000 10 //U
0.3750000000 0.3750000000 0.7500000000 10 //K
0.0000000000 0.0000000000 0.0000000000 10 //GAMMA
0.5000000000 0.5000000000 0.5000000000 10 //L
0.5000000000 0.2500000000 0.7500000000 10 //W
0.5000000000 0.0000000000 0.5000000000 1 //X

STRU:

ATOMIC_SPECIES
Pb 207.2 Pb_ONCV_PBE_FR-1.0.upf upf201

NUMERICAL_ORBITAL
Pb_gga_10au_100Ry_2s2p2d.orb

LATTICE_CONSTANT
1.8897259886

LATTICE_VECTORS
4.9895095825 0.0000000000 0.0000000000
0.0000000000 4.9895095825 0.0000000000
0.0000000000 0.0000000000 4.9895095825
ATOMIC_POSITIONS
Direct
Pb #label
0 #magnetism
4 #number of atoms
0.000000000 0.000000000 0.000000000 0 0 0
0.000000000 0.500000000 0.500000000 0 0 0
0.500000000 0.000000000 0.500000000 0 0 0
0.500000000 0.500000000 0.000000000 0 0 0

subjob:

#BSUB -q 5220r
#BSUB -n 48
#BSUB -J R
export OMP_NUM_THREADS=1

cp INPUT1 INPUT
mpirun -np 48 abacus | tee scf.output
cp INPUT2 INPUT
mpirun -np 48 abacus | tee nscf.output

I have chosen here
lspinorb True
nspin 4
But the result was an increase in energy bands without any SOC effect causing splitting

ABACUS v3.5.1 with conda install

Expected behavior

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To Reproduce

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Environment

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Additional Context

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@mohanchen mohanchen changed the title soc energy band can not be cal correctly! SOC energy band is incorrect Nov 24, 2024
@mohanchen mohanchen added non-collinear/SOC Issues related to SOC Questions Raise your quesiton! We will answer it. labels Nov 24, 2024
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