diff --git a/examples/PinnedH2O/README b/examples/PinnedH2O/README new file mode 100644 index 00000000..12ca9138 --- /dev/null +++ b/examples/PinnedH2O/README @@ -0,0 +1,3 @@ +Single water molecule MD, with Oxigen atom pinned to (0,0,0) coordinate: + +mpirun -np 4 mgmol-opt -c mgmol.cfg -i coords.in diff --git a/examples/PinnedH2O/coords.in b/examples/PinnedH2O/coords.in new file mode 100644 index 00000000..307e170c --- /dev/null +++ b/examples/PinnedH2O/coords.in @@ -0,0 +1,3 @@ +O1 1 0.00 0.00 0.00 0 +H1 2 -0.45 1.42 -1.07 1 +H2 2 -0.45 -1.48 -0.97 1 diff --git a/examples/PinnedH2O/mgmol.cfg b/examples/PinnedH2O/mgmol.cfg new file mode 100644 index 00000000..32325e47 --- /dev/null +++ b/examples/PinnedH2O/mgmol.cfg @@ -0,0 +1,35 @@ +verbosity=1 +xcFunctional=PBE +FDtype=Mehrstellen +[Mesh] +nx=64 +ny=64 +nz=64 +[Domain] +ox=-6. +oy=-6. +oz=-6. +lx=12. +ly=12. +lz=12. +[Potentials] +pseudopotential=pseudo.O_ONCV_PBE_SG15 +pseudopotential=pseudo.H_ONCV_PBE_SG15 +[Run] +type=MD +[MD] +num_steps=50 +dt=40. +thermostat=ON +[Thermostat] +type=Berendsen +temperature=1000. +relax_time=800. +[Quench] +max_steps=100 +atol=1.e-8 +[Orbitals] +initial_type=Random +initial_width=2. +[Restart] +output_level=0