deepmodeling · mohanchen · May 25, 2026 · May 25, 2026 · May 25, 2026
diff --git a/tests/17_DS_DFTU/01_LCAO_SPIN_S2_Z/INPUT b/tests/17_DS_DFTU/01_LCAO_SPIN_S2_Z/INPUT
@@ -0,0 +1,23 @@
+INPUT_PARAMETERS
+suffix    autotest
+calculation    scf
+basis_type    lcao
+ecutwfc    20
+gamma_only    0
+
+nspin    2
+#nbands    28
+scf_thr    1.0e-6
+scf_nmax    50
+out_chg    0
+smearing_method    gaussian
+smearing_sigma    0.01
+mixing_type    broyden
+mixing_beta    0.4
+ks_solver    genelpa
+symmetry    0
+
+
+
+pseudo_dir    ../../PP_ORB
+orbital_dir    ../../PP_ORB
diff --git a/tests/17_DS_DFTU/01_LCAO_SPIN_S2_Z/KPT b/tests/17_DS_DFTU/01_LCAO_SPIN_S2_Z/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/tests/17_DS_DFTU/01_LCAO_SPIN_S2_Z/README b/tests/17_DS_DFTU/01_LCAO_SPIN_S2_Z/README
@@ -0,0 +1 @@
+Test LCAO collinear spin (nspin=2) SCF convergence with Z magnetization, baseline for LCAO magnetic calculations
diff --git a/tests/17_DS_DFTU/01_LCAO_SPIN_S2_Z/STRU b/tests/17_DS_DFTU/01_LCAO_SPIN_S2_Z/STRU
@@ -0,0 +1,21 @@
+ATOMIC_SPECIES
+Fe 1.000 Fe.upf
+
+NUMERICAL_ORBITAL
+Fe_gga_6au_100Ry_4s2p2d1f.orb
+
+LATTICE_CONSTANT
+8.190
+
+LATTICE_VECTORS
+ 1.00    0.50     0.50
+ 0.50    1.00     0.50
+ 0.50    0.50     1.00
+ATOMIC_POSITIONS
+Direct
+
+Fe
+0.0
+2
+0.00   0.00   0.00   mag  2.0
+0.51   0.51   0.51   mag  -2.0
diff --git a/tests/17_DS_DFTU/01_LCAO_SPIN_S2_Z/result.ref b/tests/17_DS_DFTU/01_LCAO_SPIN_S2_Z/result.ref
@@ -0,0 +1,3 @@
+etotref -6787.961875326573
+etotperatomref -3393.9809376640
+totaltimeref 3.93
diff --git a/tests/17_DS_DFTU/02_LCAO_SPIN_S4_XYZ/INPUT b/tests/17_DS_DFTU/02_LCAO_SPIN_S4_XYZ/INPUT
@@ -0,0 +1,20 @@
+INPUT_PARAMETERS
+suffix    autotest
+calculation    scf
+basis_type    lcao
+ecutwfc    20
+gamma_only    0
+noncolin    1
+#nbands    40
+scf_thr    1.0e-6
+scf_nmax    50
+out_chg    0
+smearing_method    gaussian
+smearing_sigma    0.01
+mixing_type    broyden
+mixing_beta    0.4
+ks_solver    genelpa
+symmetry    0
+
+pseudo_dir    ../../PP_ORB
+orbital_dir    ../../PP_ORB
diff --git a/tests/17_DS_DFTU/02_LCAO_SPIN_S4_XYZ/KPT b/tests/17_DS_DFTU/02_LCAO_SPIN_S4_XYZ/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/tests/17_DS_DFTU/02_LCAO_SPIN_S4_XYZ/README b/tests/17_DS_DFTU/02_LCAO_SPIN_S4_XYZ/README
@@ -0,0 +1 @@
+Test LCAO noncollinear spin (nspin=4) SCF convergence with XYZ magnetization
diff --git a/tests/17_DS_DFTU/02_LCAO_SPIN_S4_XYZ/STRU b/tests/17_DS_DFTU/02_LCAO_SPIN_S4_XYZ/STRU
@@ -0,0 +1,21 @@
+ATOMIC_SPECIES
+Fe 1.000 Fe.upf
+
+NUMERICAL_ORBITAL
+Fe_gga_6au_100Ry_4s2p2d1f.orb
+
+LATTICE_CONSTANT
+8.190
+
+LATTICE_VECTORS
+ 1.00    0.50     0.50
+ 0.50    1.00     0.50
+ 0.50    0.50     1.00
+ATOMIC_POSITIONS
+Direct
+
+Fe
+0.0
+2
+0.00   0.00   0.00   magmom  1.155  1.155  1.155
+0.51   0.51   0.51   magmom  -1.155  -1.155  -1.155
diff --git a/tests/17_DS_DFTU/02_LCAO_SPIN_S4_XYZ/result.ref b/tests/17_DS_DFTU/02_LCAO_SPIN_S4_XYZ/result.ref
@@ -0,0 +1,3 @@
+etotref -6787.961880425138
+etotperatomref -3393.9809384824
+totaltimeref 8.90
diff --git a/tests/17_DS_DFTU/03_LCAO_DFTU_S2_Z/INPUT b/tests/17_DS_DFTU/03_LCAO_DFTU_S2_Z/INPUT
@@ -0,0 +1,28 @@
+INPUT_PARAMETERS
+suffix    autotest
+calculation    scf
+basis_type    lcao
+ecutwfc    20
+gamma_only    0
+
+nspin    2
+#nbands    28
+scf_thr    1.0e-6
+scf_nmax    50
+out_chg    0
+smearing_method    gaussian
+smearing_sigma    0.01
+mixing_type    broyden
+mixing_beta    0.4
+ks_solver    genelpa
+symmetry    0
+
+# DFT+U parameters
+dft_plus_u    1
+orbital_corr    2
+hubbard_u    5.0
+onsite_radius   3.0
+
+
+pseudo_dir    ../../PP_ORB
+orbital_dir    ../../PP_ORB
diff --git a/tests/17_DS_DFTU/03_LCAO_DFTU_S2_Z/KPT b/tests/17_DS_DFTU/03_LCAO_DFTU_S2_Z/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Monkhorst-Pack
+2 2 2 0 0 0
diff --git a/tests/17_DS_DFTU/03_LCAO_DFTU_S2_Z/README b/tests/17_DS_DFTU/03_LCAO_DFTU_S2_Z/README
@@ -0,0 +1 @@
+Test LCAO DFT+U (U=5.0eV, l=2) with collinear spin (nspin=2), Z magnetization
diff --git a/tests/17_DS_DFTU/03_LCAO_DFTU_S2_Z/STRU b/tests/17_DS_DFTU/03_LCAO_DFTU_S2_Z/STRU
@@ -0,0 +1,21 @@
+ATOMIC_SPECIES
+Fe 1.000 Fe.upf
+
+NUMERICAL_ORBITAL
+Fe_gga_6au_100Ry_4s2p2d1f.orb
+
+LATTICE_CONSTANT
+8.190
+
+LATTICE_VECTORS
+ 1.00    0.50     0.50
+ 0.50    1.00     0.50
+ 0.50    0.50     1.00
+ATOMIC_POSITIONS
+Direct
+
+Fe
+0.0
+2
+0.00   0.00   0.00   mag  2.0
+0.51   0.51   0.51   mag  -2.0
diff --git a/tests/17_DS_DFTU/03_LCAO_DFTU_S2_Z/result.ref b/tests/17_DS_DFTU/03_LCAO_DFTU_S2_Z/result.ref
@@ -0,0 +1,3 @@
+etotref -6772.0999515218118177
+etotperatomref -3386.0499757609
+totaltimeref 6.11
diff --git a/tests/17_DS_DFTU/04_LCAO_DFTU_S4_XY/INPUT b/tests/17_DS_DFTU/04_LCAO_DFTU_S4_XY/INPUT
@@ -0,0 +1,28 @@
+INPUT_PARAMETERS
+suffix    autotest
+calculation    scf
+basis_type    lcao
+ecutwfc    20
+gamma_only    0
+
+noncolin    1
+#nbands    28
+scf_thr    1.0e-6
+scf_nmax    50
+out_chg    0
+smearing_method    gaussian
+smearing_sigma    0.01
+mixing_type    broyden
+mixing_beta    0.4
+ks_solver    genelpa
+symmetry    0
+
+# DFT+U parameters
+dft_plus_u    1
+orbital_corr    2
+hubbard_u    5.0
+onsite_radius   3.0
+
+
+pseudo_dir    ../../PP_ORB
+orbital_dir    ../../PP_ORB
diff --git a/tests/17_DS_DFTU/04_LCAO_DFTU_S4_XY/KPT b/tests/17_DS_DFTU/04_LCAO_DFTU_S4_XY/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Monkhorst-Pack
+2 2 2 0 0 0
diff --git a/tests/17_DS_DFTU/04_LCAO_DFTU_S4_XY/README b/tests/17_DS_DFTU/04_LCAO_DFTU_S4_XY/README
@@ -0,0 +1 @@
+Test LCAO DFT+U with noncollinear spin (nspin=4), XY magnetization constraint
diff --git a/tests/17_DS_DFTU/04_LCAO_DFTU_S4_XY/STRU b/tests/17_DS_DFTU/04_LCAO_DFTU_S4_XY/STRU
@@ -0,0 +1,21 @@
+ATOMIC_SPECIES
+Fe 1.000 Fe.upf
+
+NUMERICAL_ORBITAL
+Fe_gga_6au_100Ry_4s2p2d1f.orb
+
+LATTICE_CONSTANT
+8.190
+
+LATTICE_VECTORS
+ 1.00    0.50     0.50
+ 0.50    1.00     0.50
+ 0.50    0.50     1.00
+ATOMIC_POSITIONS
+Direct
+
+Fe
+0.0
+2
+0.00   0.00   0.00   magmom  2.0  0.0  0.0
+0.51   0.51   0.51   magmom  -2.0  0.0  0.0
diff --git a/tests/17_DS_DFTU/04_LCAO_DFTU_S4_XY/result.ref b/tests/17_DS_DFTU/04_LCAO_DFTU_S4_XY/result.ref
@@ -0,0 +1,3 @@
+etotref -6772.1004497577005168
+etotperatomref -3386.0500835053
+totaltimeref 10.33
diff --git a/tests/17_DS_DFTU/05_LCAO_DFTU_S4_XYZ/INPUT b/tests/17_DS_DFTU/05_LCAO_DFTU_S4_XYZ/INPUT
@@ -0,0 +1,27 @@
+INPUT_PARAMETERS
+suffix    autotest
+calculation    scf
+basis_type    lcao
+ecutwfc    20
+gamma_only    0
+noncolin    1
+#nbands    40
+scf_thr    1.0e-6
+scf_nmax    50
+out_chg    0
+smearing_method    gaussian
+smearing_sigma    0.01
+mixing_type    broyden
+mixing_beta    0.4
+ks_solver    genelpa
+symmetry    0
+
+# DFT+U parameters
+dft_plus_u    1
+orbital_corr    2
+hubbard_u    5.0
+onsite_radius   3.0
+
+
+pseudo_dir    ../../PP_ORB
+orbital_dir    ../../PP_ORB
diff --git a/tests/17_DS_DFTU/05_LCAO_DFTU_S4_XYZ/KPT b/tests/17_DS_DFTU/05_LCAO_DFTU_S4_XYZ/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Monkhorst-Pack
+2 2 2 0 0 0
diff --git a/tests/17_DS_DFTU/05_LCAO_DFTU_S4_XYZ/README b/tests/17_DS_DFTU/05_LCAO_DFTU_S4_XYZ/README
@@ -0,0 +1 @@
+Test LCAO DFT+U with noncollinear spin (nspin=4), XYZ magnetization constraint
diff --git a/tests/17_DS_DFTU/05_LCAO_DFTU_S4_XYZ/STRU b/tests/17_DS_DFTU/05_LCAO_DFTU_S4_XYZ/STRU
@@ -0,0 +1,21 @@
+ATOMIC_SPECIES
+Fe 1.000 Fe.upf
+
+NUMERICAL_ORBITAL
+Fe_gga_6au_100Ry_4s2p2d1f.orb
+
+LATTICE_CONSTANT
+8.190
+
+LATTICE_VECTORS
+ 1.00    0.50     0.50
+ 0.50    1.00     0.50
+ 0.50    0.50     1.00
+ATOMIC_POSITIONS
+Direct
+
+Fe
+0.0
+2
+0.00   0.00   0.00   magmom  1.155  1.155  1.155
+0.51   0.51   0.51   magmom  -1.155  -1.155  -1.155
diff --git a/tests/17_DS_DFTU/05_LCAO_DFTU_S4_XYZ/result.ref b/tests/17_DS_DFTU/05_LCAO_DFTU_S4_XYZ/result.ref
@@ -0,0 +1,3 @@
+etotref -6772.1004562034922856
+etotperatomref -3386.0500833394
+totaltimeref 10.35
diff --git a/tests/17_DS_DFTU/06_PW_SPIN_S2_Z/INPUT b/tests/17_DS_DFTU/06_PW_SPIN_S2_Z/INPUT
@@ -0,0 +1,20 @@
+INPUT_PARAMETERS
+suffix    autotest
+calculation    scf
+basis_type    pw
+ecutwfc    50
+gamma_only    0
+nspin    2
+nbands    28
+scf_thr    1.0e-6
+scf_nmax    100
+out_chg    0
+smearing_method    gaussian
+smearing_sigma    0.01
+mixing_type    broyden
+mixing_beta    0.4
+ks_solver    dav_subspace
+symmetry    0
+
+pseudo_dir    ../../PP_ORB
+pw_seed 1
diff --git a/tests/17_DS_DFTU/06_PW_SPIN_S2_Z/KPT b/tests/17_DS_DFTU/06_PW_SPIN_S2_Z/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/tests/17_DS_DFTU/06_PW_SPIN_S2_Z/README b/tests/17_DS_DFTU/06_PW_SPIN_S2_Z/README
@@ -0,0 +1 @@
+Test PW collinear spin (nspin=2) SCF convergence with Z magnetization, baseline for PW magnetic calculations
diff --git a/tests/17_DS_DFTU/06_PW_SPIN_S2_Z/STRU b/tests/17_DS_DFTU/06_PW_SPIN_S2_Z/STRU
@@ -0,0 +1,18 @@
+ATOMIC_SPECIES
+Fe 1.000 Fe.upf
+
+LATTICE_CONSTANT
+8.190
+
+LATTICE_VECTORS
+ 1.00    0.50     0.50
+ 0.50    1.00     0.50
+ 0.50    0.50     1.00
+ATOMIC_POSITIONS
+Direct
+
+Fe
+0.0
+2
+0.00   0.00   0.00   mag  2.0
+0.51   0.51   0.51   mag  -2.0
diff --git a/tests/17_DS_DFTU/06_PW_SPIN_S2_Z/result.ref b/tests/17_DS_DFTU/06_PW_SPIN_S2_Z/result.ref
@@ -0,0 +1,3 @@
+etotref -6807.727140777411
+etotperatomref -3403.8635703887
+totaltimeref 2.73
diff --git a/tests/17_DS_DFTU/07_PW_SPIN_S4_XYZ/INPUT b/tests/17_DS_DFTU/07_PW_SPIN_S4_XYZ/INPUT
@@ -0,0 +1,21 @@
+INPUT_PARAMETERS
+suffix    autotest
+calculation    scf
+basis_type    pw
+ecutwfc    20
+gamma_only    0
+noncolin    1
+#nbands    40
+scf_thr    1.0e-6
+scf_nmax    50
+out_chg    0
+smearing_method    gaussian
+smearing_sigma    0.01
+mixing_type    broyden
+mixing_beta    0.4
+ks_solver    dav_subspace
+symmetry    0
+
+kpar    1
+pseudo_dir    ../../PP_ORB
+pw_seed 1
diff --git a/tests/17_DS_DFTU/07_PW_SPIN_S4_XYZ/KPT b/tests/17_DS_DFTU/07_PW_SPIN_S4_XYZ/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/tests/17_DS_DFTU/07_PW_SPIN_S4_XYZ/README b/tests/17_DS_DFTU/07_PW_SPIN_S4_XYZ/README
@@ -0,0 +1 @@
+Test PW noncollinear spin (nspin=4) SCF convergence with XYZ magnetization
diff --git a/tests/17_DS_DFTU/07_PW_SPIN_S4_XYZ/STRU b/tests/17_DS_DFTU/07_PW_SPIN_S4_XYZ/STRU
@@ -0,0 +1,18 @@
+ATOMIC_SPECIES
+Fe 1.000 Fe.upf
+
+LATTICE_CONSTANT
+8.190
+
+LATTICE_VECTORS
+ 1.00    0.50     0.50
+ 0.50    1.00     0.50
+ 0.50    0.50     1.00
+ATOMIC_POSITIONS
+Direct
+
+Fe
+0.0
+2
+0.00   0.00   0.00   magmom  1.155  1.155  1.155
+0.51   0.51   0.51   magmom  -1.155  -1.155  -1.155
diff --git a/tests/17_DS_DFTU/07_PW_SPIN_S4_XYZ/result.ref b/tests/17_DS_DFTU/07_PW_SPIN_S4_XYZ/result.ref
@@ -0,0 +1,3 @@
+etotref -6350.021298529959
+etotperatomref -3175.0106492650
+totaltimeref 1.53
Original file line number	Diff line number	Diff line change
		@@ -0,0 +1 @@
		Test LCAO collinear spin (nspin=2) SCF convergence with Z magnetization, baseline for LCAO magnetic calculations
Original file line number	Diff line number	Diff line change
		@@ -0,0 +1 @@
		Test LCAO noncollinear spin (nspin=4) SCF convergence with XYZ magnetization
Original file line number	Diff line number	Diff line change
		@@ -0,0 +1 @@
		Test LCAO DFT+U (U=5.0eV, l=2) with collinear spin (nspin=2), Z magnetization
Original file line number	Diff line number	Diff line change
		@@ -0,0 +1 @@
		Test LCAO DFT+U with noncollinear spin (nspin=4), XY magnetization constraint
Original file line number	Diff line number	Diff line change
		@@ -0,0 +1 @@
		Test PW collinear spin (nspin=2) SCF convergence with Z magnetization, baseline for PW magnetic calculations
Original file line number	Diff line number	Diff line change
		@@ -0,0 +1 @@
		Test PW noncollinear spin (nspin=4) SCF convergence with XYZ magnetization