diff --git a/examples/pspw/C2.nw b/examples/pspw/C2.nw new file mode 100644 index 0000000000..b2df261466 --- /dev/null +++ b/examples/pspw/C2.nw @@ -0,0 +1,92 @@ +title; C2 + +start C2 + +memory global 12 mb stack 6 mb heap 10 mb + +geometry units au +C 1.2000000000 0.00000000 0.00000000 +C -1.2000000000 0.00000000 0.00000000 +end + + +PSPW + PSP_GENERATOR + pseudopotential_filename: C.psp + element: C + charge: 6.0 + mass_number: 12.0 + solver_type: pauli + pseudopotential_type: hamann + atomic_filling: 1 2 + 1 s 2.0 + 2 s 2.0 + 2 p 2.0 + cutoff: 3 + s 0.8 + p 0.85 + d 0.85 + END + + 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 + + PSP_FORMATTER + cell_name: small + psp_filename: C.psp + formatted_filename: C.vpp + locp: 0 + END + + WAVEFUNCTION_INITIALIZER + restricted + up_filling: 4 + 0 0 0 0 + 1 0 0 -1 + 0 1 0 -1 + 0 0 1 -1 + wavefunction_filename: c2.small.00.elc + cell_name: small + END + + STEEPEST_DESCENT + cell_name: small + formatted_filename: C.vpp + input_wavefunction_filename: c2.small.00.elc + output_wavefunction_filename: c2.small.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: 21.0d0 + wavefunction_cutoff: 21.0d0 + END +END + +task pspw psp_formatter +task pspw wavefunction_initializer +task pspw steepest_descent + +PSPW + STEEPEST_DESCENT + cell_name: small + geometry_optimze + formatted_filename: C.vpp + input_wavefunction_filename: c2.small.00.elc + output_wavefunction_filename: c2.small.00.elc + fake_mass: 400000.0d0 + time_step: 5.8d0 + loop: 100 10 + tolerances: 1.0d-9 1.0d-9 1.0d-4 + energy_cutoff: 21.0d0 + wavefunction_cutoff: 21.0d0 + END +END +task pspw steepest_descent