diff --git a/examples/compensating_charge/H2O/INPUT b/examples/compensating_charge/H2O/INPUT new file mode 100644 index 00000000..2498e041 --- /dev/null +++ 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 new file mode 100644 index 00000000..94660627 --- /dev/null +++ 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 new file mode 100644 index 00000000..60976e6d --- /dev/null +++ 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