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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
No response
The text was updated successfully, but these errors were encountered:
WHUweiqingzhou
No branches or pull requests
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
No response
To Reproduce
No response
Environment
No response
Additional Context
No response
Task list for Issue attackers (only for developers)
The text was updated successfully, but these errors were encountered: