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diff --git a/examples/PP_ORB/Li_ONCV_PBE-1.2.upf b/examples/PP_ORB/Li_ONCV_PBE-1.2.upf
diff --git a/examples/PP_ORB/Mo_ONCV_PBE-1.2.upf b/examples/PP_ORB/Mo_ONCV_PBE-1.2.upf
diff --git a/examples/surface_vacancy_adsorption/0_vacancy/Mo/0_mo_bulk/INPUT b/examples/surface_vacancy_adsorption/0_vacancy/Mo/0_mo_bulk/INPUT
@@ -0,0 +1,24 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix                  example
+calculation             cell-relax
+ntype                   1
+nbands                  10
+symmetry                1
+pseudo_dir              ../../../../PP_ORB
+
+#Parameters (2.Iteration)
+ecutwfc                 20
+scf_nmax                100
+relax_nmax              100
+
+#Parameters (3.Basis)
+basis_type              pw
+
+#Parameters (4.Smearing)
+smearing_method         gauss
+smearing_sigma          0.0074
+
+#Parameters (5.Mixing)
+mixing_type             broyden
+mixing_beta             0.4
diff --git a/examples/surface_vacancy_adsorption/0_vacancy/Mo/0_mo_bulk/KPT b/examples/surface_vacancy_adsorption/0_vacancy/Mo/0_mo_bulk/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/examples/surface_vacancy_adsorption/0_vacancy/Mo/0_mo_bulk/STRU b/examples/surface_vacancy_adsorption/0_vacancy/Mo/0_mo_bulk/STRU
@@ -0,0 +1,18 @@
+ATOMIC_SPECIES
+Mo 95.94 Mo_ONCV_PBE-1.2.upf
+
+LATTICE_CONSTANT
+5.955  // add lattice constant
+
+LATTICE_VECTORS
+-0.500000000000    0.500000000000    0.500000000000    
+0.500000000000    -0.500000000000    0.500000000000    
+0.500000000000    0.500000000000    -0.500000000000    
+
+ATOMIC_POSITIONS
+Direct
+
+Mo
+0.0
+1
+    0.000000000000    0.000000000000    0.000000000000 1 1 1
diff --git a/examples/surface_vacancy_adsorption/0_vacancy/Mo/1_mo_bcc110/INPUT b/examples/surface_vacancy_adsorption/0_vacancy/Mo/1_mo_bcc110/INPUT
@@ -0,0 +1,23 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix                  example
+calculation             scf
+ntype                   1
+nbands                  238
+symmetry                1
+pseudo_dir              ../../../../PP_ORB
+
+#Parameters (2.Iteration)
+ecutwfc                 20
+scf_nmax                100
+
+#Parameters (3.Basis)
+basis_type              pw
+
+#Parameters (4.Smearing)
+smearing_method         gauss
+smearing_sigma          0.0074
+
+#Parameters (5.Mixing)
+mixing_type             broyden
+mixing_beta             0.4
diff --git a/examples/surface_vacancy_adsorption/0_vacancy/Mo/1_mo_bcc110/KPT b/examples/surface_vacancy_adsorption/0_vacancy/Mo/1_mo_bcc110/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/examples/surface_vacancy_adsorption/0_vacancy/Mo/1_mo_bcc110/STRU b/examples/surface_vacancy_adsorption/0_vacancy/Mo/1_mo_bcc110/STRU
@@ -0,0 +1,45 @@
+ATOMIC_SPECIES
+Mo 95.94 Mo_ONCV_PBE-1.2.upf
+
+LATTICE_CONSTANT
+5.92385933985  // add lattice constant
+
+LATTICE_VECTORS
+6.000000000000    0.000000000000    0.000000000000    
+0.000000000000    2.000000000000    0.000000000000    
+0.000000000000    0.000000000000    2.828427124746   
+
+ATOMIC_POSITIONS
+Direct
+
+Mo
+0.0
+28 
+    0.000000000000    0.000000000000    0.000000000000 1 1 1
+    0.000000000000    0.500000000000    0.000000000000 1 1 1
+    0.000000000000    0.000000000000    0.500000000000 1 1 1
+    0.000000000000    0.500000000000    0.500000000000 1 1 1
+    0.083333330000    0.250000000000    0.250000000000 1 1 1
+    0.083333330000    0.750000000000    0.250000000000 1 1 1
+    0.083333330000    0.250000000000    0.750000000000 1 1 1
+    0.083333330000    0.750000000000    0.750000000000 1 1 1
+    0.166666670000    0.000000000000    0.000000000000 1 1 1
+    0.166666670000    0.500000000000    0.000000000000 1 1 1
+    0.166666670000    0.000000000000    0.500000000000 1 1 1
+    0.166666670000    0.500000000000    0.500000000000 1 1 1
+    0.250000000000    0.250000000000    0.250000000000 1 1 1
+    0.250000000000    0.750000000000    0.250000000000 1 1 1
+    0.250000000000    0.250000000000    0.750000000000 1 1 1
+    0.250000000000    0.750000000000    0.750000000000 1 1 1
+    0.333333330000    0.000000000000    0.000000000000 1 1 1
+    0.333333330000    0.500000000000    0.000000000000 1 1 1
+    0.333333330000    0.000000000000    0.500000000000 1 1 1
+    0.333333330000    0.500000000000    0.500000000000 1 1 1
+    0.416666670000    0.250000000000    0.250000000000 1 1 1
+    0.416666670000    0.750000000000    0.250000000000 1 1 1
+    0.416666670000    0.250000000000    0.750000000000 1 1 1
+    0.416666670000    0.750000000000    0.750000000000 1 1 1
+    0.500000000000    0.000000000000    0.000000000000 1 1 1
+    0.500000000000    0.500000000000    0.000000000000 1 1 1
+    0.500000000000    0.000000000000    0.500000000000 1 1 1
+    0.500000000000    0.500000000000    0.500000000000 1 1 1
diff --git a/examples/surface_vacancy_adsorption/0_vacancy/Mo/2_mo_bcc110_vacancy/INPUT b/examples/surface_vacancy_adsorption/0_vacancy/Mo/2_mo_bcc110_vacancy/INPUT
@@ -0,0 +1,23 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix                  example
+calculation             scf
+ntype                   1
+nbands                  236
+symmetry                1
+pseudo_dir              ../../../../PP_ORB
+
+#Parameters (2.Iteration)
+ecutwfc                 20
+scf_nmax                300
+
+#Parameters (3.Basis)
+basis_type              pw
+
+#Parameters (4.Smearing)
+smearing_method         gauss
+smearing_sigma          0.0074
+
+#Parameters (5.Mixing)
+mixing_type             broyden
+mixing_beta             0.4
diff --git a/examples/surface_vacancy_adsorption/0_vacancy/Mo/2_mo_bcc110_vacancy/KPT b/examples/surface_vacancy_adsorption/0_vacancy/Mo/2_mo_bcc110_vacancy/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/examples/surface_vacancy_adsorption/0_vacancy/Mo/2_mo_bcc110_vacancy/STRU b/examples/surface_vacancy_adsorption/0_vacancy/Mo/2_mo_bcc110_vacancy/STRU
@@ -0,0 +1,44 @@
+ATOMIC_SPECIES
+Mo 95.94 Mo_ONCV_PBE-1.2.upf
+
+LATTICE_CONSTANT
+5.92385933985  // add lattice constant
+
+LATTICE_VECTORS
+6.000000000000    0.000000000000    0.000000000000    
+0.000000000000    2.000000000000    0.000000000000    
+0.000000000000    0.000000000000    2.828427124746   
+
+ATOMIC_POSITIONS
+Direct
+
+Mo
+0.0
+27
+    0.000000000000    0.000000000000    0.000000000000 1 1 1
+    0.000000000000    0.500000000000    0.000000000000 1 1 1
+    0.000000000000    0.000000000000    0.500000000000 1 1 1
+    0.000000000000    0.500000000000    0.500000000000 1 1 1
+    0.083333330000    0.250000000000    0.250000000000 1 1 1
+    0.083333330000    0.750000000000    0.250000000000 1 1 1
+    0.083333330000    0.250000000000    0.750000000000 1 1 1
+    0.083333330000    0.750000000000    0.750000000000 1 1 1
+    0.166666670000    0.000000000000    0.000000000000 1 1 1
+    0.166666670000    0.500000000000    0.000000000000 1 1 1
+    0.166666670000    0.000000000000    0.500000000000 1 1 1
+    0.166666670000    0.500000000000    0.500000000000 1 1 1
+    0.250000000000    0.250000000000    0.250000000000 1 1 1
+    0.250000000000    0.750000000000    0.250000000000 1 1 1
+    0.250000000000    0.250000000000    0.750000000000 1 1 1
+    0.250000000000    0.750000000000    0.750000000000 1 1 1
+    0.333333330000    0.000000000000    0.000000000000 1 1 1
+    0.333333330000    0.500000000000    0.000000000000 1 1 1
+    0.333333330000    0.000000000000    0.500000000000 1 1 1
+    0.333333330000    0.500000000000    0.500000000000 1 1 1
+    0.416666670000    0.250000000000    0.250000000000 1 1 1
+    0.416666670000    0.750000000000    0.250000000000 1 1 1
+    0.416666670000    0.250000000000    0.750000000000 1 1 1
+    0.416666670000    0.750000000000    0.750000000000 1 1 1
+    0.500000000000    0.000000000000    0.000000000000 1 1 1
+    0.500000000000    0.500000000000    0.000000000000 1 1 1
+    0.500000000000    0.000000000000    0.500000000000 1 1 1
diff --git a/examples/surface_vacancy_adsorption/1_adsorption/Li-Mobcc110/0_Li_atom/INPUT b/examples/surface_vacancy_adsorption/1_adsorption/Li-Mobcc110/0_Li_atom/INPUT
@@ -0,0 +1,24 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix                  example
+calculation             scf
+ntype                   1
+nbands                  3
+symmetry                1
+pseudo_dir              ../../../../PP_ORB
+
+#Parameters (2.Iteration)
+ecutwfc                 20
+scf_nmax                100
+relax_nmax              100
+
+#Parameters (3.Basis)
+basis_type              pw
+
+#Parameters (4.Smearing)
+smearing_method         gauss
+smearing_sigma          0.0074
+
+#Parameters (5.Mixing)
+mixing_type             broyden
+mixing_beta             0.7
diff --git a/examples/surface_vacancy_adsorption/1_adsorption/Li-Mobcc110/0_Li_atom/KPT b/examples/surface_vacancy_adsorption/1_adsorption/Li-Mobcc110/0_Li_atom/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/examples/surface_vacancy_adsorption/1_adsorption/Li-Mobcc110/0_Li_atom/STRU b/examples/surface_vacancy_adsorption/1_adsorption/Li-Mobcc110/0_Li_atom/STRU
@@ -0,0 +1,18 @@
+ATOMIC_SPECIES
+Li 7 Li_ONCV_PBE-1.2.upf
+
+LATTICE_CONSTANT
+20  // add lattice constant
+
+LATTICE_VECTORS
+1.000000000000    0.000000000000    0.000000000000    
+0.000000000000    1.000000000000    0.000000000000    
+0.000000000000    0.000000000000    1.000000000000    
+
+ATOMIC_POSITIONS
+Direct
+
+Li
+0.0
+1
+    0.000000000000    0.000000000000    0.000000000000 1 1 1
diff --git a/examples/surface_vacancy_adsorption/1_adsorption/Li-Mobcc110/1_mo_bcc110/INPUT b/examples/surface_vacancy_adsorption/1_adsorption/Li-Mobcc110/1_mo_bcc110/INPUT
@@ -0,0 +1,23 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix                  example
+calculation             scf
+ntype                   1
+nbands                  238
+symmetry                1
+pseudo_dir              ../../../../PP_ORB
+
+#Parameters (2.Iteration)
+ecutwfc                 20
+scf_nmax                100
+
+#Parameters (3.Basis)
+basis_type              pw
+
+#Parameters (4.Smearing)
+smearing_method         gauss
+smearing_sigma          0.0074
+
+#Parameters (5.Mixing)
+mixing_type             broyden
+mixing_beta             0.4
diff --git a/examples/surface_vacancy_adsorption/1_adsorption/Li-Mobcc110/1_mo_bcc110/KPT b/examples/surface_vacancy_adsorption/1_adsorption/Li-Mobcc110/1_mo_bcc110/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/examples/surface_vacancy_adsorption/1_adsorption/Li-Mobcc110/1_mo_bcc110/STRU b/examples/surface_vacancy_adsorption/1_adsorption/Li-Mobcc110/1_mo_bcc110/STRU
@@ -0,0 +1,45 @@
+ATOMIC_SPECIES
+Mo 95.94 Mo_ONCV_PBE-1.2.upf
+
+LATTICE_CONSTANT
+5.92385933985  // add lattice constant
+
+LATTICE_VECTORS
+6.000000000000    0.000000000000    0.000000000000    
+0.000000000000    2.000000000000    0.000000000000    
+0.000000000000    0.000000000000    2.828427124746   
+
+ATOMIC_POSITIONS
+Direct
+
+Mo
+0.0
+28 
+    0.000000000000    0.000000000000    0.000000000000 1 1 1
+    0.000000000000    0.500000000000    0.000000000000 1 1 1
+    0.000000000000    0.000000000000    0.500000000000 1 1 1
+    0.000000000000    0.500000000000    0.500000000000 1 1 1
+    0.083333330000    0.250000000000    0.250000000000 1 1 1
+    0.083333330000    0.750000000000    0.250000000000 1 1 1
+    0.083333330000    0.250000000000    0.750000000000 1 1 1
+    0.083333330000    0.750000000000    0.750000000000 1 1 1
+    0.166666670000    0.000000000000    0.000000000000 1 1 1
+    0.166666670000    0.500000000000    0.000000000000 1 1 1
+    0.166666670000    0.000000000000    0.500000000000 1 1 1
+    0.166666670000    0.500000000000    0.500000000000 1 1 1
+    0.250000000000    0.250000000000    0.250000000000 1 1 1
+    0.250000000000    0.750000000000    0.250000000000 1 1 1
+    0.250000000000    0.250000000000    0.750000000000 1 1 1
+    0.250000000000    0.750000000000    0.750000000000 1 1 1
+    0.333333330000    0.000000000000    0.000000000000 1 1 1
+    0.333333330000    0.500000000000    0.000000000000 1 1 1
+    0.333333330000    0.000000000000    0.500000000000 1 1 1
+    0.333333330000    0.500000000000    0.500000000000 1 1 1
+    0.416666670000    0.250000000000    0.250000000000 1 1 1
+    0.416666670000    0.750000000000    0.250000000000 1 1 1
+    0.416666670000    0.250000000000    0.750000000000 1 1 1
+    0.416666670000    0.750000000000    0.750000000000 1 1 1
+    0.500000000000    0.000000000000    0.000000000000 1 1 1
+    0.500000000000    0.500000000000    0.000000000000 1 1 1
+    0.500000000000    0.000000000000    0.500000000000 1 1 1
+    0.500000000000    0.500000000000    0.500000000000 1 1 1
diff --git a/examples/surface_vacancy_adsorption/1_adsorption/Li-Mobcc110/2_Li-Mo/INPUT b/examples/surface_vacancy_adsorption/1_adsorption/Li-Mobcc110/2_Li-Mo/INPUT
@@ -0,0 +1,23 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix                  example
+calculation             scf
+ntype                   2
+nbands                  240
+symmetry                1
+pseudo_dir              ../../../../PP_ORB
+
+#Parameters (2.Iteration)
+ecutwfc                 20
+scf_nmax                300
+
+#Parameters (3.Basis)
+basis_type              pw
+
+#Parameters (4.Smearing)
+smearing_method         gauss
+smearing_sigma          0.0074
+
+#Parameters (5.Mixing)
+mixing_type             broyden
+mixing_beta             0.4
diff --git a/examples/surface_vacancy_adsorption/1_adsorption/Li-Mobcc110/2_Li-Mo/KPT b/examples/surface_vacancy_adsorption/1_adsorption/Li-Mobcc110/2_Li-Mo/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0