deepmodeling · mohanchen · Jan 19, 2026 · Jan 17, 2026 · Jan 17, 2026 · Jan 17, 2026
diff --git a/tests/11_PW_GPU/002_PW_CG_GPU/README b/tests/11_PW_GPU/002_PW_CG_GPU/README
@@ -4,6 +4,6 @@ This test for:
 *kpoints 2*2*2
 *sg15 pseudopotential
 *smearing_method gauss
-*ks_solver bpcg
+*ks_solver cg
 *mixing_type broyden-kerker
 *mixing_beta 0.4
diff --git a/tests/11_PW_GPU/003_PW_DA_GPU/README b/tests/11_PW_GPU/003_PW_DA_GPU/README
@@ -4,6 +4,6 @@ This test for:
 *kpoints 2*2*2
 *sg15 pseudopotential
 *smearing_method gauss
-*ks_solver bpcg
+*ks_solver dav
 *mixing_type broyden-kerker
 *mixing_beta 0.4
diff --git a/tests/11_PW_GPU/004_PW_DS_GPU/INPUT b/tests/11_PW_GPU/004_PW_DS_GPU/INPUT
@@ -0,0 +1,33 @@
+INPUT_PARAMETERS
+#Parameters	(General)
+suffix              autotest
+pseudo_dir          ../../PP_ORB
+
+gamma_only          0
+calculation         scf
+symmetry            1
+relax_nmax          1
+out_level           ie
+smearing_method     gaussian
+smearing_sigma      0.02
+
+#Parameters (3.PW)
+ecutwfc             40
+scf_thr             1e-7
+scf_nmax            100
+
+#Parameters (LCAO)
+basis_type          pw
+ks_solver           dav_subspace
+device              gpu
+chg_extrap          second-order
+pw_diag_thr         0.00001
+
+cal_force           1
+#test_force         1
+cal_stress          1
+#test_stress        1
+
+mixing_type         broyden
+mixing_beta         0.4
+mixing_gg0          1.5
diff --git a/tests/11_PW_GPU/004_PW_DS_GPU/KPT b/tests/11_PW_GPU/004_PW_DS_GPU/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+2 2 2  0 0 0
diff --git a/tests/11_PW_GPU/004_PW_DS_GPU/README b/tests/11_PW_GPU/004_PW_DS_GPU/README
@@ -0,0 +1,9 @@
+This test for:
+*GaAs-deformation
+*PW
+*kpoints 2*2*2
+*sg15 pseudopotential
+*smearing_method gauss
+*ks_solver dav_subspace
+*mixing_type broyden-kerker
+*mixing_beta 0.4
diff --git a/tests/11_PW_GPU/004_PW_DS_GPU/STRU b/tests/11_PW_GPU/004_PW_DS_GPU/STRU
@@ -0,0 +1,23 @@
+ATOMIC_SPECIES
+As 1   As_dojo.upf upf201
+Ga 1   Ga_dojo.upf upf201
+
+LATTICE_CONSTANT
+1  // add lattice constant, 10.58 ang
+
+LATTICE_VECTORS
+5.33 5.33  0.0
+0.0  5.33 5.33
+5.33  0.0  5.33
+ATOMIC_POSITIONS
+Direct //Cartesian or Direct coordinate.
+
+As
+0
+1
+0.300000          0.3300000          0.27000000     0 0 0
+
+Ga              //Element Label
+0
+1              //number of atom
+0.00000          0.00000          0.000000     0 0 0
diff --git a/tests/11_PW_GPU/004_PW_DS_GPU/result.ref b/tests/11_PW_GPU/004_PW_DS_GPU/result.ref
@@ -0,0 +1,8 @@
+etotref -4869.7470518365098542
+etotperatomref -2434.8735259183
+totalforceref 5.200640
+totalstressref 37241.467259
+pointgroupref C_1
+spacegroupref C_1
+nksibzref 8
+totaltimeref 4.79
diff --git a/tests/11_PW_GPU/004_PW_DS_GPU/threshold b/tests/11_PW_GPU/004_PW_DS_GPU/threshold
@@ -0,0 +1,4 @@
+threshold 1
+force_threshold 1 
+stress_threshold 1
+fatal_threshold 1
diff --git a/tests/11_PW_GPU/CASES_GPU.txt b/tests/11_PW_GPU/CASES_GPU.txt
@@ -1,6 +1,7 @@
 001_PW_BPCG_GPU
 002_PW_CG_GPU
 003_PW_DA_GPU
+004_PW_DS_GPU
 005_PW_CG_GPU_float
 006_PW_get_wf_GPU
 007_PW_OW_GPU