diff --git a/examples/pspw/NaCl.nw b/examples/pspw/NaCl.nw new file mode 100644 index 0000000000..013df1d346 --- /dev/null +++ b/examples/pspw/NaCl.nw @@ -0,0 +1,111 @@ +title; NaCl + +start NaCl + +memory global 12 mb stack 12 mb heap 10 mb + +geometry units au +Na 2.5000000000 0.00000000 0.00000000 +Cl -1.5000000000 0.00000000 0.00000000 +end + + +PSPW + PSP_GENERATOR + pseudopotential_filename: Na.psp + element: Na + charge: 11.0 + mass_number: 23.0 + solver_type: pauli + pseudopotential_type: hamann + atomic_filling: 3 1 + 1 s 2.0 + 2 s 2.0 + 2 p 6.0 + 3 s 1.0 + END +END + +PSPW + PSP_GENERATOR + pseudopotential_filename: Cl.psp + element: Cl + charge: 17.0 + mass_number: 35.0 + solver_type: pauli + pseudopotential_type: hamann + atomic_filling: 3 2 + 1 s 2.0 + 2 s 2.0 + 2 p 6.0 + 3 s 2.0 + 3 p 5.0 + END +END + +PSPW + SIMULATION_CELL + cell_name: small + boundry_conditions: periodic + lattice_vectors: + 20.0 0.0 0.0 + 0.0 20.0 0.0 + 0.0 0.0 20.0 + ngrid: 32 32 32 + END +END + +PSPW + PSP_FORMATTER + cell_name: small + psp_filename: Na.psp + formatted_filename: Na.vpp + END +END +TASK PSPW PSP_FORMATTER + +PSPW + PSP_FORMATTER + cell_name: small + psp_filename: Cl.psp + formatted_filename: Cl.vpp + END +END +TASK PSPW PSP_FORMATTER + +PSPW + WAVEFUNCTION_INITIALIZER + unrestricted + up_filling: 4 + 0 0 0 0 + 1 0 0 -1 + 0 1 0 -1 + 0 0 1 -1 + down_filling: 4 + 0 0 0 0 + 1 0 0 -1 + 0 1 0 -1 + 0 0 1 -1 + wavefunction_filename: nacl.00.elc + cell_name: small + END +END +TASK PSPW WAVEFUNCTION_INITIALIZER + +PSPW + STEEPEST_DESCENT + cell_name: small + formatted_filename: Na.vpp + formatted_filename: Cl.vpp + input_wavefunction_filename: nacl.00.elc + output_wavefunction_filename: nacl.00.elc + fake_mass: 400000.0d0 + time_step: 51.8d0 + loop: 100 10 + tolerances: 1.0d-9 1.0d-9 1.0d-4 + energy_cutoff: 12.0d0 + wavefunction_cutoff: 12.0d0 + END +END +TASK PSPW STEEPEST_DESCENT +