From 7f134e6ee822d538ccf349b9e4c41b4ee3314f7e Mon Sep 17 00:00:00 2001 From: Eric Bylaska Date: Tue, 7 Nov 2000 22:14:48 +0000 Subject: [PATCH] adding Ethane example file --- examples/pspw/C2H6/C2H6.nw | 147 +++++++++++++++++++++++++++++++++++++ 1 file changed, 147 insertions(+) create mode 100644 examples/pspw/C2H6/C2H6.nw diff --git a/examples/pspw/C2H6/C2H6.nw b/examples/pspw/C2H6/C2H6.nw new file mode 100644 index 0000000000..ba57c99844 --- /dev/null +++ b/examples/pspw/C2H6/C2H6.nw @@ -0,0 +1,147 @@ +title C2H6 + +start C2H6 + +memory global 56 mb stack 36 mb heap 20 mb + +geometry units angstrom + C -0.705435 0.001116 0.298576 + C 0.705463 -0.001099 -0.298580 + H -0.728379 -0.139506 1.398022 + H -1.218848 0.974247 0.086445 + H -1.329577 -0.780345 -0.142254 + H 0.728379 0.139558 -1.398024 + H 1.218776 -0.974284 -0.086479 + H 1.329621 0.780314 0.142295 +end + + +PSPW + PSP_GENERATOR + pseudopotential_filename: C.psp + element: C + charge: 6.0 + mass_number: 12.0 + solver_type: pauli + pseudopotential_type: hamann + exchange_type: dirac + correlation_type: vosko + 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 + PSP_GENERATOR + pseudopotential_filename: H.psp + element: H + charge: 1.0 + mass_number: 1.0 + solver_type: pauli + pseudopotential_type: hamann + exchange_type: dirac + correlation_type: vosko + atomic_filling: 0 1 + 1 s 1.0 + cutoff: 2 + s 0.8 + p 0.8 + END +END + +END + +PSPW + SIMULATION_CELL + cell_name: small + boundry_conditions: periodic + lattice_vectors: + 38.0 0.0 0.0 + 0.0 38.0 0.0 + 0.0 0.0 38.0 + ngrid: 32 32 32 + END +END + +PSPW + PSP_FORMATTER + cell_name: small + psp_filename: C.psp + formatted_filename: C.vpp + END +END +task psp_formatter pspw + +PSPW + PSP_FORMATTER + cell_name: small + psp_filename: H.psp + formatted_filename: H.vpp + END +END +task psp_formatter pspw + +PSPW + WAVEFUNCTION_INITIALIZER + restricted + up_filling: 12 + 0 0 0 0 + 1 0 0 -1 + 0 1 0 -1 + 0 0 1 -2 + 1 0 0 +1 + 0 1 0 +1 + 0 0 1 +1 + 1 1 0 -2 + 1 0 1 -1 + 0 1 1 -1 + 1 1 0 +1 + 1 0 1 +2 + cell_name: small + END +END +task wavefunction_initializer pspw +PSPW + STEEPEST_DESCENT + cell_name: small + formatted_filename: C.vpp + formatted_filename: H.vpp + fake_mass: 400000.0d0 + time_step: 51.8d0 + loop: 10 100 + tolerances: 1.0d-9 1.0d-9 1.0d-4 + END +END +task steepest_descent pspw + + +PSPW + CONJUGATE_GRADIENT + cell_name: small + formatted_filename: C.vpp + formatted_filename: H.vpp + loop: 5 10 + tolerances: 1.0d-9 1.0d-9 1.0d-4 + END +END +task pspw conjugate_gradient +driver + xyz C2H6.xyz +end +task cg_pspw optimize +task cg_pspw freq + +PSPW + STEEPEST_DESCENT + cell_name: small + geometry_optimize + formatted_filename: C.vpp + formatted_filename: H.vpp + loop: 10 10 + tolerances: 1.0d-9 1.0d-9 1.0d-4 + END +END +task steepest_descent pspw