Add am example for compensating charge

MCresearch · Aug 28, 2023 · 728dbd7 · 728dbd7
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diff --git a/examples/compensating_charge/H2O/INPUT b/examples/compensating_charge/H2O/INPUT
@@ -0,0 +1,38 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix              H2O
+calculation         scf
+nbands              8
+symmetry            0
+pseudo_dir          ../../PP_ORB
+
+#Parameters (2.Iteration)
+ecutwfc             100
+scf_thr             1e-6
+scf_nmax            100
+
+#Parameters (3.Basis)
+basis_type          pw
+
+#Parameters (4.Smearing)
+smearing_method     gauss
+smearing_sigma      0.001
+
+#Parameters (5.Mixing)
+mixing_type         broyden
+mixing_beta         0.1
+
+#Parameters (6.Dipole correction)
+efield_flag         1
+dip_cor_flag        1
+efield_pos_max      0.0
+efield_pos_dec      0.1
+efield_amp          0.00
+
+#Parameters (7.Compensating charge)
+gate_flag           1
+zgate               0.7
+nelec               9
+
+#Parameters (8.Output)
+out_pot             2
diff --git a/examples/compensating_charge/H2O/KPT b/examples/compensating_charge/H2O/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+6 6 1 0 0 0
diff --git a/examples/compensating_charge/H2O/STRU b/examples/compensating_charge/H2O/STRU
@@ -0,0 +1,25 @@
+ATOMIC_SPECIES
+O  15.999  O_ONCV_PBE-1.0.upf
+H  1.008  H_ONCV_PBE-1.0.upf
+
+LATTICE_CONSTANT
+1.889727000000
+
+LATTICE_VECTORS
+3.000000000000  0.000000000000  0.000000000000
+0.000000000000  3.000000000000  0.000000000000
+0.000000000000  0.000000000000  18.000000000000
+
+ATOMIC_POSITIONS
+Direct
+
+O
+0
+1
+0.000000000000  0.000000000000  0.500000000000  
+
+H
+0
+2
+0.263563191248  0.000000000000  0.534012071113  
+-0.263563191248  0.000000000000  0.534012071113